# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ern3br
_database_code_depnum_ccdc_archive 'CCDC 2174614'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2022-05-24 deposited with the CCDC.	2022-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H66 Br6 Er N3'
_chemical_formula_sum            'C60 H66 Br6 Er N3'
_chemical_formula_weight         1475.87

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.6814(8)
_cell_length_b                   18.4271(9)
_cell_length_c                   20.8840(10)
_cell_angle_alpha                106.146(2)
_cell_angle_beta                 102.283(2)
_cell_angle_gamma                101.556(2)
_cell_volume                     5790.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      26.07

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             2900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    5.629
_shelx_estimated_absorpt_T_min   0.486
_shelx_estimated_absorpt_T_max   0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus source'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65945
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.996
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             20392
_reflns_number_gt                14292
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       APEX4
_computing_cell_refinement       'Saint 8.37a'
_computing_data_reduction        'Saint 8.37a'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+43.7056P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20392
_refine_ls_number_parameters     1330
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Er1A Er 0.32355(2) 0.36626(2) 0.81983(2) 0.01728(9) Uani 1 1 d . . . . .
Br1A Br 0.30304(5) 0.27423(5) 0.66318(4) 0.02561(19) Uani 1 1 d . . . . .
Br2A Br 0.37321(5) 0.34194(5) 0.96136(4) 0.02439(19) Uani 1 1 d . . . . .
Br3A Br 0.17508(5) 0.21068(4) 0.76283(4) 0.02440(19) Uani 1 1 d . . . . .
Br4A Br 0.36506(5) 0.53712(4) 0.92241(4) 0.02505(19) Uani 1 1 d . . . . .
Br5A Br 0.17445(5) 0.38415(5) 0.71336(4) 0.02606(19) Uani 1 1 d . . . . .
Br6A Br 0.52296(5) 0.43233(5) 0.88394(4) 0.0276(2) Uani 1 1 d . . . . .
N1A N 0.3920(4) 0.2666(3) 0.8112(3) 0.0181(14) Uani 1 1 d . . . . .
N2A N 0.2196(4) 0.3779(3) 0.8799(3) 0.0171(14) Uani 1 1 d . . . . .
N3A N 0.3779(4) 0.4617(3) 0.7749(3) 0.0180(14) Uani 1 1 d . . . . .
C1A C 0.4215(5) 0.2338(4) 0.7554(4) 0.0217(18) Uani 1 1 d . . . . .
C2A C 0.3947(5) 0.2320(4) 0.6869(4) 0.0192(17) Uani 1 1 d . . . . .
C3A C 0.4345(5) 0.2008(4) 0.6385(4) 0.0242(19) Uani 1 1 d . . . . .
H3AA H 0.415987 0.201245 0.592405 0.029 Uiso 1 1 calc R U . . .
C4A C 0.5021(5) 0.1684(4) 0.6563(4) 0.0244(19) Uani 1 1 d . . . . .
C5A C 0.5270(5) 0.1666(4) 0.7236(4) 0.0262(19) Uani 1 1 d . . . . .
H5AA H 0.571101 0.143245 0.736173 0.031 Uiso 1 1 calc R U . . .
C6A C 0.4875(5) 0.1993(4) 0.7733(4) 0.0213(18) Uani 1 1 d . . . . .
C7A C 0.5014(5) 0.2112(4) 0.8467(4) 0.0196(17) Uani 1 1 d . . . . .
C8A C 0.5566(5) 0.1924(4) 0.8963(4) 0.0227(18) Uani 1 1 d . . . . .
H8AA H 0.594142 0.162786 0.882326 0.027 Uiso 1 1 calc R U . . .
C9A C 0.5572(5) 0.2166(4) 0.9658(4) 0.0207(18) Uani 1 1 d . . . . .
C10A C 0.5016(5) 0.2609(4) 0.9856(4) 0.0241(19) Uani 1 1 d . . . . .
H10A H 0.501811 0.278608 1.032944 0.029 Uiso 1 1 calc R U . . .
C11A C 0.4468(5) 0.2787(4) 0.9364(4) 0.0211(18) Uani 1 1 d . . . . .
C12A C 0.4427(4) 0.2531(4) 0.8652(4) 0.0179(17) Uani 1 1 d . . . . .
C13A C 0.5503(5) 0.1416(5) 0.6027(4) 0.032(2) Uani 1 1 d . . . . .
C14A C 0.4884(6) 0.1009(6) 0.5299(4) 0.046(3) Uani 1 1 d . . . . .
H14A H 0.446182 0.055397 0.529709 0.069 Uiso 1 1 calc R U . . .
H14B H 0.520016 0.083442 0.496757 0.069 Uiso 1 1 calc R U . . .
H14C H 0.459182 0.137875 0.516452 0.069 Uiso 1 1 calc R U . . .
C15A C 0.6012(6) 0.0872(6) 0.6207(5) 0.052(3) Uani 1 1 d . . . . .
H15A H 0.562585 0.040203 0.621847 0.077 Uiso 1 1 calc R U . . .
H15B H 0.643116 0.114298 0.666378 0.077 Uiso 1 1 calc R U . . .
H15C H 0.630870 0.071819 0.585501 0.077 Uiso 1 1 calc R U . . .
C16A C 0.6102(7) 0.2148(6) 0.6008(6) 0.066(3) Uani 1 1 d . . . . .
H16A H 0.649630 0.243988 0.647262 0.099 Uiso 1 1 calc R U . . .
H16B H 0.576684 0.248300 0.585901 0.099 Uiso 1 1 calc R U . . .
H16C H 0.642819 0.199282 0.567907 0.099 Uiso 1 1 calc R U . . .
C17A C 0.6159(5) 0.1935(5) 1.0199(4) 0.029(2) Uani 1 1 d . . . . .
C18A C 0.7041(6) 0.2048(6) 1.0091(5) 0.051(3) Uani 1 1 d . . . . .
H18A H 0.700264 0.170243 0.962810 0.077 Uiso 1 1 calc R U . . .
H18B H 0.741883 0.191865 1.044544 0.077 Uiso 1 1 calc R U . . .
H18C H 0.727223 0.259669 1.013137 0.077 Uiso 1 1 calc R U . . .
C19A C 0.6231(6) 0.2417(5) 1.0946(4) 0.041(2) Uani 1 1 d . . . . .
H19A H 0.642770 0.297836 1.101420 0.061 Uiso 1 1 calc R U . . .
H19B H 0.664045 0.227944 1.127173 0.061 Uiso 1 1 calc R U . . .
H19C H 0.567118 0.230177 1.103101 0.061 Uiso 1 1 calc R U . . .
C20A C 0.5781(7) 0.1071(5) 1.0090(5) 0.057(3) Uani 1 1 d . . . . .
H20A H 0.573387 0.075269 0.961465 0.086 Uiso 1 1 calc R U . . .
H20B H 0.521268 0.099613 1.016268 0.086 Uiso 1 1 calc R U . . .
H20C H 0.615190 0.090937 1.042205 0.086 Uiso 1 1 calc R U . . .
C21A C 0.1535(4) 0.3176(4) 0.8795(4) 0.0172(17) Uani 1 1 d . . . . .
C22A C 0.1229(5) 0.2406(4) 0.8351(4) 0.0237(18) Uani 1 1 d . . . . .
C23A C 0.0578(5) 0.1880(4) 0.8429(4) 0.027(2) Uani 1 1 d . . . . .
H23A H 0.037925 0.135784 0.811015 0.033 Uiso 1 1 calc R U . . .
C24A C 0.0198(5) 0.2092(5) 0.8967(4) 0.030(2) Uani 1 1 d . . . . .
C25A C 0.0501(5) 0.2867(5) 0.9422(4) 0.028(2) Uani 1 1 d . . . . .
H25A H 0.026503 0.302878 0.979591 0.033 Uiso 1 1 calc R U . . .
C26A C 0.1139(5) 0.3398(4) 0.9331(4) 0.0223(18) Uani 1 1 d . . . . .
C27A C 0.1606(5) 0.4216(4) 0.9713(4) 0.0196(17) Uani 1 1 d . . . . .
C28A C 0.1559(5) 0.4778(5) 1.0305(4) 0.0241(19) Uani 1 1 d . . . . .
H28A H 0.113500 0.464262 1.052453 0.029 Uiso 1 1 calc R U . . .
C29A C 0.2119(5) 0.5526(4) 1.0577(4) 0.0214(18) Uani 1 1 d . . . . .
C30A C 0.2737(5) 0.5709(4) 1.0244(4) 0.0186(17) Uani 1 1 d . . . . .
H30A H 0.312774 0.621881 1.042180 0.022 Uiso 1 1 calc R U . . .
C31A C 0.2789(5) 0.5163(4) 0.9662(4) 0.0196(17) Uani 1 1 d . . . . .
C32A C 0.2231(4) 0.4409(4) 0.9384(4) 0.0165(17) Uani 1 1 d . . . . .
C33A C -0.0518(6) 0.1472(5) 0.9047(5) 0.044(3) Uani 1 1 d . . . . .
C34A C -0.0170(7) 0.0786(5) 0.9149(6) 0.055(3) Uani 1 1 d . . . . .
H34A H -0.062989 0.037449 0.916661 0.083 Uiso 1 1 calc R U . . .
H34B H 0.029087 0.097662 0.958536 0.083 Uiso 1 1 calc R U . . .
H34C H 0.005129 0.057109 0.875984 0.083 Uiso 1 1 calc R U . . .
C35A C -0.0836(7) 0.1809(6) 0.9666(6) 0.063(3) Uani 1 1 d . . . . .
H35A H -0.127453 0.139385 0.970435 0.094 Uiso 1 1 calc R U . . .
H35B H -0.108030 0.223339 0.960047 0.094 Uiso 1 1 calc R U . . .
H35C H -0.035853 0.201623 1.009253 0.094 Uiso 1 1 calc R U . . .
C36A C -0.1265(6) 0.1175(6) 0.8391(6) 0.058(3) Uani 1 1 d . . . . .
H36A H -0.172808 0.079159 0.843970 0.087 Uiso 1 1 calc R U . . .
H36B H -0.108029 0.092449 0.799045 0.087 Uiso 1 1 calc R U . . .
H36C H -0.146914 0.161799 0.832034 0.087 Uiso 1 1 calc R U . . .
C37A C 0.2058(5) 0.6154(5) 1.1235(4) 0.027(2) Uani 1 1 d . . . . .
C38A C 0.1137(6) 0.6220(5) 1.1074(4) 0.040(2) Uani 1 1 d . . . . .
H38A H 0.107845 0.662710 1.146382 0.060 Uiso 1 1 calc R U . . .
H38B H 0.074156 0.571450 1.100305 0.060 Uiso 1 1 calc R U . . .
H38C H 0.100446 0.635970 1.065096 0.060 Uiso 1 1 calc R U . . .
C39A C 0.2646(6) 0.6880(6) 1.1419(5) 0.050(3) Uani 1 1 d . . . . .
H39A H 0.258136 0.724315 1.183465 0.074 Uiso 1 1 calc R U . . .
H39B H 0.254702 0.709001 1.103521 0.074 Uiso 1 1 calc R U . . .
H39C H 0.322511 0.681819 1.151574 0.074 Uiso 1 1 calc R U . . .
C40A C 0.2200(6) 0.5803(6) 1.1831(4) 0.050(3) Uani 1 1 d . . . . .
H40A H 0.215232 0.616798 1.225383 0.076 Uiso 1 1 calc R U . . .
H40B H 0.276958 0.571972 1.191772 0.076 Uiso 1 1 calc R U . . .
H40C H 0.176745 0.529980 1.169654 0.076 Uiso 1 1 calc R U . . .
C41A C 0.3313(5) 0.4930(4) 0.7310(4) 0.0200(17) Uani 1 1 d . . . . .
C42A C 0.2450(5) 0.4704(4) 0.6980(4) 0.0191(17) Uani 1 1 d . . . . .
C43A C 0.2078(5) 0.5079(4) 0.6568(4) 0.0261(19) Uani 1 1 d . . . . .
H43A H 0.148191 0.489374 0.634366 0.031 Uiso 1 1 calc R U . . .
C44A C 0.2573(5) 0.5736(4) 0.6475(4) 0.0243(19) Uani 1 1 d . . . . .
C45A C 0.3447(5) 0.5980(5) 0.6807(4) 0.027(2) Uani 1 1 d . . . . .
H45A H 0.379598 0.641714 0.674771 0.033 Uiso 1 1 calc R U . . .
C46A C 0.3817(5) 0.5594(4) 0.7226(4) 0.0220(18) Uani 1 1 d . . . . .
C47A C 0.4672(5) 0.5732(4) 0.7656(4) 0.0217(18) Uani 1 1 d . . . . .
C48A C 0.5464(5) 0.6284(5) 0.7827(4) 0.0255(19) Uani 1 1 d . . . . .
H48A H 0.550826 0.667943 0.761585 0.031 Uiso 1 1 calc R U . . .
C49A C 0.6187(5) 0.6270(4) 0.8294(4) 0.0217(18) Uani 1 1 d . . . . .
C50A C 0.6092(5) 0.5659(4) 0.8584(4) 0.0211(18) Uani 1 1 d . . . . .
H50A H 0.657626 0.562464 0.889684 0.025 Uiso 1 1 calc R U . . .
C51A C 0.5335(5) 0.5124(4) 0.8428(4) 0.0202(18) Uani 1 1 d . . . . .
C52A C 0.4597(5) 0.5124(4) 0.7960(4) 0.0199(17) Uani 1 1 d . . . . .
C53A C 0.2115(5) 0.6193(5) 0.6065(5) 0.036(2) Uani 1 1 d . . . . .
C54A C 0.1418(7) 0.5627(6) 0.5420(5) 0.071(4) Uani 1 1 d . . . . .
H54A H 0.114061 0.592727 0.516698 0.106 Uiso 1 1 calc R U . . .
H54B H 0.099376 0.530137 0.555966 0.106 Uiso 1 1 calc R U . . .
H54C H 0.167088 0.528979 0.511965 0.106 Uiso 1 1 calc R U . . .
C55A C 0.1730(7) 0.6707(7) 0.6551(6) 0.064(3) Uani 1 1 d . . . . .
H55A H 0.141475 0.698759 0.630017 0.096 Uiso 1 1 calc R U . . .
H55B H 0.218737 0.708708 0.695044 0.096 Uiso 1 1 calc R U . . .
H55C H 0.133985 0.637561 0.671306 0.096 Uiso 1 1 calc R U . . .
C56A C 0.2740(6) 0.6718(6) 0.5842(5) 0.046(3) Uani 1 1 d . . . . .
H56A H 0.243592 0.699682 0.558174 0.070 Uiso 1 1 calc R U . . .
H56B H 0.301117 0.639626 0.554564 0.070 Uiso 1 1 calc R U . . .
H56C H 0.317867 0.709985 0.625431 0.070 Uiso 1 1 calc R U . . .
C57A C 0.7051(5) 0.6873(4) 0.8474(4) 0.0214(18) Uani 1 1 d . . . . .
C58A C 0.7720(6) 0.6810(6) 0.9045(5) 0.059(3) Uani 1 1 d . . . . .
H58A H 0.782862 0.629480 0.889553 0.088 Uiso 1 1 calc R U . . .
H58B H 0.752109 0.687033 0.946085 0.088 Uiso 1 1 calc R U . . .
H58C H 0.824783 0.722449 0.915209 0.088 Uiso 1 1 calc R U . . .
C59A C 0.7358(6) 0.6815(6) 0.7844(5) 0.058(3) Uani 1 1 d . . . . .
H59A H 0.743560 0.629190 0.766030 0.087 Uiso 1 1 calc R U . . .
H59B H 0.790283 0.721488 0.797001 0.087 Uiso 1 1 calc R U . . .
H59C H 0.693563 0.690207 0.748860 0.087 Uiso 1 1 calc R U . . .
C60A C 0.6929(7) 0.7708(5) 0.8742(5) 0.055(3) Uani 1 1 d . . . . .
H60A H 0.651504 0.778648 0.837480 0.083 Uiso 1 1 calc R U . . .
H60B H 0.747661 0.810366 0.886757 0.083 Uiso 1 1 calc R U . . .
H60C H 0.671736 0.776012 0.915093 0.083 Uiso 1 1 calc R U . . .
Er1B Er 0.85381(2) 0.79562(2) 0.61865(2) 0.02368(10) Uani 1 1 d . . . . .
Br1B Br 0.75606(5) 0.65027(5) 0.48180(4) 0.0313(2) Uani 1 1 d . . . . .
Br2B Br 0.82577(5) 0.88052(5) 0.75855(4) 0.0322(2) Uani 1 1 d . . . . .
Br3B Br 0.83086(5) 0.63515(5) 0.64200(5) 0.0352(2) Uani 1 1 d . . . . .
Br4B Br 0.98073(5) 0.96901(5) 0.68456(4) 0.0299(2) Uani 1 1 d . . . . .
Br5B Br 0.97359(6) 0.70707(6) 0.55636(5) 0.0416(2) Uani 1 1 d . . . . .
Br6B Br 0.75331(5) 0.92227(5) 0.59738(4) 0.0320(2) Uani 1 1 d . . . . .
N1B N 0.7118(4) 0.7549(4) 0.6132(3) 0.0237(15) Uani 1 1 d . . . . .
N2B N 0.9672(4) 0.8038(3) 0.7109(3) 0.0223(15) Uani 1 1 d . . . . .
N3B N 0.8802(4) 0.8365(4) 0.5288(3) 0.0215(15) Uani 1 1 d . . . . .
C1B C 0.6433(5) 0.7049(4) 0.5556(4) 0.0220(18) Uani 1 1 d . . . . .
C2B C 0.6462(5) 0.6535(5) 0.4937(4) 0.0260(19) Uani 1 1 d . . . . .
C3B C 0.5734(5) 0.6068(4) 0.4419(4) 0.028(2) Uani 1 1 d . . . . .
H3BA H 0.577766 0.572136 0.400347 0.034 Uiso 1 1 calc R U . . .
C4B C 0.4925(5) 0.6101(5) 0.4501(4) 0.028(2) Uani 1 1 d . . . . .
C5B C 0.4876(5) 0.6617(4) 0.5116(4) 0.0253(19) Uani 1 1 d . . . . .
H5BA H 0.433541 0.664506 0.518103 0.030 Uiso 1 1 calc R U . . .
C6B C 0.5624(5) 0.7092(4) 0.5634(4) 0.0204(17) Uani 1 1 d . . . . .
C7B C 0.5798(5) 0.7677(4) 0.6309(4) 0.0221(18) Uani 1 1 d . . . . .
C8B C 0.5292(5) 0.8012(4) 0.6689(4) 0.0249(19) Uani 1 1 d . . . . .
H8BA H 0.468876 0.783246 0.650428 0.030 Uiso 1 1 calc R U . . .
C9B C 0.5653(5) 0.8602(5) 0.7331(4) 0.0255(19) Uani 1 1 d . . . . .
C10B C 0.6549(5) 0.8850(5) 0.7591(4) 0.027(2) Uani 1 1 d . . . . .
H10B H 0.681431 0.925662 0.802714 0.033 Uiso 1 1 calc R U . . .
C11B C 0.7044(5) 0.8509(4) 0.7217(4) 0.0241(19) Uani 1 1 d . . . . .
C12B C 0.6696(5) 0.7925(5) 0.6577(4) 0.0238(18) Uani 1 1 d . . . . .
C13B C 0.4125(5) 0.5524(5) 0.3918(4) 0.033(2) Uani 1 1 d . . . . .
C14B C 0.3301(6) 0.5654(5) 0.4069(5) 0.046(3) Uani 1 1 d . . . . .
H14D H 0.331222 0.620662 0.414803 0.068 Uiso 1 1 calc R U . . .
H14E H 0.324732 0.552303 0.448424 0.068 Uiso 1 1 calc R U . . .
H14F H 0.281313 0.531784 0.367111 0.068 Uiso 1 1 calc R U . . .
C15B C 0.4151(6) 0.4679(5) 0.3889(5) 0.045(3) Uani 1 1 d . . . . .
H15D H 0.413336 0.461618 0.433718 0.067 Uiso 1 1 calc R U . . .
H15E H 0.467843 0.458841 0.379042 0.067 Uiso 1 1 calc R U . . .
H15F H 0.365793 0.429715 0.352093 0.067 Uiso 1 1 calc R U . . .
C16B C 0.4149(5) 0.5637(5) 0.3226(4) 0.033(2) Uani 1 1 d . . . . .
H16D H 0.412750 0.617267 0.325396 0.050 Uiso 1 1 calc R U . . .
H16E H 0.365667 0.525807 0.285579 0.050 Uiso 1 1 calc R U . . .
H16F H 0.467700 0.555498 0.312475 0.050 Uiso 1 1 calc R U . . .
C17B C 0.5126(5) 0.9020(5) 0.7767(4) 0.0264(19) Uani 1 1 d . . . . .
C18B C 0.4182(6) 0.8555(5) 0.7509(4) 0.040(2) Uani 1 1 d . . . . .
H18D H 0.387121 0.881716 0.780783 0.060 Uiso 1 1 calc R U . . .
H18E H 0.412804 0.802132 0.752469 0.060 Uiso 1 1 calc R U . . .
H18F H 0.394118 0.852964 0.702980 0.060 Uiso 1 1 calc R U . . .
C19B C 0.5203(7) 0.9829(5) 0.7686(5) 0.051(3) Uani 1 1 d . . . . .
H19D H 0.487116 1.010380 0.795371 0.076 Uiso 1 1 calc R U . . .
H19E H 0.498289 0.976567 0.719427 0.076 Uiso 1 1 calc R U . . .
H19F H 0.580373 1.013620 0.785988 0.076 Uiso 1 1 calc R U . . .
C20B C 0.5445(6) 0.9107(6) 0.8521(5) 0.049(3) Uani 1 1 d . . . . .
H20D H 0.507053 0.932980 0.877463 0.074 Uiso 1 1 calc R U . . .
H20E H 0.602666 0.945846 0.871682 0.074 Uiso 1 1 calc R U . . .
H20F H 0.544492 0.859109 0.856384 0.074 Uiso 1 1 calc R U . . .
C21B C 0.9828(5) 0.7432(4) 0.7355(4) 0.0208(18) Uani 1 1 d . . . . .
C22B C 0.9350(5) 0.6647(5) 0.7138(4) 0.0259(19) Uani 1 1 d . . . . .
C23B C 0.9603(5) 0.6123(4) 0.7430(4) 0.0250(19) Uani 1 1 d . . . . .
H23B H 0.926278 0.559242 0.725817 0.030 Uiso 1 1 calc R U . . .
C24B C 1.0832(5) 0.7137(5) 0.8215(4) 0.030(2) Uani 1 1 d . . . . .
H24A H 1.134100 0.731099 0.858825 0.036 Uiso 1 1 calc R U . . .
C25B C 1.0354(5) 0.6350(5) 0.7976(4) 0.0257(19) Uani 1 1 d . . . . .
C26B C 1.0574(5) 0.7676(5) 0.7911(4) 0.0271(19) Uani 1 1 d . . . . .
C27B C 1.0922(5) 0.8495(5) 0.8038(4) 0.028(2) Uani 1 1 d . . . . .
C28B C 1.1644(5) 0.9071(5) 0.8518(4) 0.032(2) Uani 1 1 d . . . . .
H28B H 1.202189 0.893009 0.884196 0.038 Uiso 1 1 calc R U . . .
C29B C 1.1816(5) 0.9848(5) 0.8528(4) 0.0250(19) Uani 1 1 d . . . . .
C30B C 1.1261(5) 1.0025(5) 0.8017(4) 0.0274(19) Uani 1 1 d . . . . .
H30B H 1.137866 1.054394 0.799811 0.033 Uiso 1 1 calc R U . . .
C31B C 1.0553(5) 0.9458(4) 0.7546(4) 0.0241(19) Uani 1 1 d . . . . .
C32B C 1.0360(5) 0.8676(4) 0.7538(4) 0.0240(19) Uani 1 1 d . . . . .
C33B C 1.0647(5) 0.5748(5) 0.8302(4) 0.031(2) Uani 1 1 d . . . . .
C34B C 1.1604(6) 0.5828(5) 0.8326(5) 0.039(2) Uani 1 1 d . . . . .
H34D H 1.180369 0.545120 0.852570 0.058 Uiso 1 1 calc R U . . .
H34E H 1.194798 0.636306 0.861473 0.058 Uiso 1 1 calc R U . . .
H34F H 1.166122 0.571964 0.785385 0.058 Uiso 1 1 calc R U . . .
C35B C 1.0157(6) 0.4939(5) 0.7908(5) 0.044(2) Uani 1 1 d . . . . .
H35D H 1.038880 0.458724 0.812315 0.065 Uiso 1 1 calc R U . . .
H35E H 1.019148 0.481024 0.742902 0.065 Uiso 1 1 calc R U . . .
H35F H 0.955892 0.487486 0.790793 0.065 Uiso 1 1 calc R U . . .
C36B C 1.0605(6) 0.5980(5) 0.9042(5) 0.042(2) Uani 1 1 d . . . . .
H36D H 1.079350 0.561214 0.925891 0.063 Uiso 1 1 calc R U . . .
H36E H 1.001640 0.596739 0.904751 0.063 Uiso 1 1 calc R U . . .
H36F H 1.097805 0.651317 0.930139 0.063 Uiso 1 1 calc R U . . .
C37B C 1.2590(5) 1.0482(5) 0.9062(4) 0.029(2) Uani 1 1 d . . . . .
C38B C 1.2521(6) 1.1303(5) 0.9135(5) 0.049(3) Uani 1 1 d . . . . .
H38D H 1.254758 1.140987 0.870439 0.073 Uiso 1 1 calc R U . . .
H38E H 1.299282 1.168335 0.952336 0.073 Uiso 1 1 calc R U . . .
H38F H 1.197643 1.134992 0.922384 0.073 Uiso 1 1 calc R U . . .
C39B C 1.3391(6) 1.0387(6) 0.8848(5) 0.049(3) Uani 1 1 d . . . . .
H39D H 1.335767 1.047939 0.840406 0.074 Uiso 1 1 calc R U . . .
H39E H 1.343653 0.985290 0.879609 0.074 Uiso 1 1 calc R U . . .
H39F H 1.389413 1.076785 0.920532 0.074 Uiso 1 1 calc R U . . .
C40B C 1.2674(6) 1.0388(5) 0.9779(4) 0.045(3) Uani 1 1 d . . . . .
H40D H 1.216513 1.045730 0.992394 0.067 Uiso 1 1 calc R U . . .
H40E H 1.318074 1.078565 1.011863 0.067 Uiso 1 1 calc R U . . .
H40F H 1.273145 0.986260 0.975339 0.067 Uiso 1 1 calc R U . . .
C41B C 0.9341(5) 0.8138(5) 0.4884(4) 0.0243(19) Uani 1 1 d . . . . .
C42B C 0.9805(5) 0.7591(5) 0.4896(4) 0.0277(19) Uani 1 1 d . . . . .
C43B C 1.0316(5) 0.7438(5) 0.4470(4) 0.033(2) Uani 1 1 d . . . . .
H43B H 1.061330 0.705216 0.449258 0.039 Uiso 1 1 calc R U . . .
C44B C 1.0405(5) 0.7843(5) 0.4004(4) 0.031(2) Uani 1 1 d . . . . .
C45B C 0.9933(5) 0.8383(5) 0.3968(4) 0.028(2) Uani 1 1 d . . . . .
H45B H 0.997371 0.865524 0.364580 0.033 Uiso 1 1 calc R U . . .
C46B C 0.9401(5) 0.8534(5) 0.4393(4) 0.0234(19) Uani 1 1 d . . . . .
C47B C 0.8829(5) 0.9035(4) 0.4475(4) 0.0201(18) Uani 1 1 d . . . . .
C48B C 0.8545(5) 0.9513(5) 0.4117(4) 0.028(2) Uani 1 1 d . . . . .
H48B H 0.877236 0.958326 0.375150 0.034 Uiso 1 1 calc R U . . .
C49B C 0.7940(5) 0.9887(5) 0.4284(4) 0.027(2) Uani 1 1 d . . . . .
C50B C 0.7653(5) 0.9800(4) 0.4854(4) 0.0243(19) Uani 1 1 d . . . . .
H50B H 0.725818 1.007176 0.499370 0.029 Uiso 1 1 calc R U . . .
C51B C 0.7932(5) 0.9331(5) 0.5212(4) 0.0276(19) Uani 1 1 d . . . . .
C52B C 0.8504(5) 0.8910(4) 0.5023(4) 0.0215(18) Uani 1 1 d . . . . .
C53B C 1.0980(4) 0.7661(4) 0.3527(4) 0.037(2) Uani 1 1 d D U . . .
C54B C 1.0434(7) 0.7278(7) 0.2778(4) 0.037(3) Uani 0.757(17) 1 d D U P A 1
H54D H 1.012586 0.763747 0.264386 0.056 Uiso 0.757(17) 1 calc R U P A 1
H54E H 1.002283 0.679058 0.273072 0.056 Uiso 0.757(17) 1 calc R U P A 1
H54F H 1.079910 0.715727 0.247547 0.056 Uiso 0.757(17) 1 calc R U P A 1
C55B C 1.1623(8) 0.8406(6) 0.3603(7) 0.055(4) Uani 0.757(17) 1 d D U P A 1
H55D H 1.132953 0.873550 0.340159 0.082 Uiso 0.757(17) 1 calc R U P A 1
H55E H 1.204320 0.827291 0.335960 0.082 Uiso 0.757(17) 1 calc R U P A 1
H55F H 1.191419 0.869193 0.409713 0.082 Uiso 0.757(17) 1 calc R U P A 1
C56B C 1.1464(8) 0.7080(7) 0.3684(6) 0.046(4) Uani 0.757(17) 1 d D U P A 1
H56D H 1.105742 0.656778 0.357528 0.069 Uiso 0.757(17) 1 calc R U P A 1
H56E H 1.178501 0.727571 0.417780 0.069 Uiso 0.757(17) 1 calc R U P A 1
H56F H 1.186057 0.702274 0.340002 0.069 Uiso 0.757(17) 1 calc R U P A 1
C54* C 1.0540(19) 0.6934(13) 0.2893(12) 0.040(11) Uani 0.243(17) 1 d D U P A 2
H54G H 1.000490 0.699395 0.263945 0.060 Uiso 0.243(17) 1 calc R U P A 2
H54H H 1.041685 0.647257 0.303979 0.060 Uiso 0.243(17) 1 calc R U P A 2
H54I H 1.091318 0.686473 0.258959 0.060 Uiso 0.243(17) 1 calc R U P A 2
C55* C 1.115(2) 0.8363(15) 0.3278(19) 0.074(16) Uani 0.243(17) 1 d D U P A 2
H55G H 1.061537 0.839940 0.300771 0.111 Uiso 0.243(17) 1 calc R U P A 2
H55H H 1.153998 0.829596 0.298525 0.111 Uiso 0.243(17) 1 calc R U P A 2
H55I H 1.141905 0.884492 0.368038 0.111 Uiso 0.243(17) 1 calc R U P A 2
C56* C 1.1831(12) 0.759(2) 0.3894(15) 0.037(6) Uani 0.243(17) 1 d D U P A 2
H56G H 1.213584 0.807769 0.428295 0.056 Uiso 0.243(17) 1 calc R U P A 2
H56H H 1.217225 0.749767 0.356629 0.056 Uiso 0.243(17) 1 calc R U P A 2
H56I H 1.173789 0.714946 0.407075 0.056 Uiso 0.243(17) 1 calc R U P A 2
C57B C 0.7577(5) 1.0377(5) 0.3867(4) 0.031(2) Uani 1 1 d . . . . .
C58B C 0.8281(7) 1.1014(6) 0.3853(6) 0.060(3) Uani 1 1 d . . . . .
H58D H 0.856643 1.138046 0.432638 0.089 Uiso 1 1 calc R U . . .
H58E H 0.804229 1.129791 0.356070 0.089 Uiso 1 1 calc R U . . .
H58F H 0.869469 1.078187 0.366118 0.089 Uiso 1 1 calc R U . . .
C59B C 0.7111(7) 0.9823(5) 0.3120(5) 0.057(3) Uani 1 1 d . . . . .
H59D H 0.687761 1.012220 0.284182 0.086 Uiso 1 1 calc R U . . .
H59E H 0.664409 0.940891 0.312655 0.086 Uiso 1 1 calc R U . . .
H59F H 0.751241 0.958480 0.291531 0.086 Uiso 1 1 calc R U . . .
C60B C 0.6946(8) 1.0746(7) 0.4147(6) 0.071(4) Uani 1 1 d . . . . .
H60D H 0.722952 1.112045 0.461817 0.107 Uiso 1 1 calc R U . . .
H60E H 0.647997 1.033693 0.416145 0.107 Uiso 1 1 calc R U . . .
H60F H 0.671387 1.102309 0.384575 0.107 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1A N3A 2.332(6) . ?
Er1A N1A 2.335(5) . ?
Er1A N2A 2.356(6) . ?
Er1A Br2A 3.0768(8) . ?
Er1A Br5A 3.1020(8) . ?
Er1A Br4A 3.1186(9) . ?
Er1A Br3A 3.1261(8) . ?
Er1A Br1A 3.1465(8) . ?
Er1A Br6A 3.1488(9) . ?
Br1A C2A 1.885(8) . ?
Br2A C11A 1.908(7) . ?
Br3A C22A 1.906(8) . ?
Br4A C31A 1.892(8) . ?
Br5A C42A 1.927(7) . ?
Br6A C51A 1.899(7) . ?
N1A C12A 1.372(9) . ?
N1A C1A 1.393(9) . ?
N2A C21A 1.397(9) . ?
N2A C32A 1.412(9) . ?
N3A C52A 1.390(9) . ?
N3A C41A 1.395(9) . ?
C1A C2A 1.394(10) . ?
C1A C6A 1.412(10) . ?
C2A C3A 1.381(10) . ?
C3A C4A 1.407(10) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.391(11) . ?
C4A C13A 1.544(11) . ?
C5A C6A 1.406(10) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.446(10) . ?
C7A C8A 1.400(10) . ?
C7A C12A 1.416(10) . ?
C8A C9A 1.392(11) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.405(11) . ?
C9A C17A 1.544(10) . ?
C10A C11A 1.382(10) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.410(10) . ?
C13A C15A 1.509(12) . ?
C13A C14A 1.526(12) . ?
C13A C16A 1.526(13) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A C18A 1.518(12) . ?
C17A C20A 1.522(12) . ?
C17A C19A 1.532(12) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A C22A 1.382(10) . ?
C21A C26A 1.423(10) . ?
C22A C23A 1.373(11) . ?
C23A C24A 1.405(11) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.396(11) . ?
C24A C33A 1.550(12) . ?
C25A C26A 1.378(11) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.453(10) . ?
C27A C28A 1.403(10) . ?
C27A C32A 1.407(10) . ?
C28A C29A 1.386(11) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.399(10) . ?
C29A C37A 1.569(10) . ?
C30A C31A 1.376(10) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.393(10) . ?
C33A C36A 1.521(14) . ?
C33A C35A 1.523(12) . ?
C33A C34A 1.539(13) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A C39A 1.388(12) . ?
C37A C38A 1.537(11) . ?
C37A C40A 1.552(12) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A C42A 1.377(10) . ?
C41A C46A 1.415(10) . ?
C42A C43A 1.370(10) . ?
C43A C44A 1.408(11) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.394(11) . ?
C44A C53A 1.551(10) . ?
C45A C46A 1.395(10) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.444(10) . ?
C47A C48A 1.402(11) . ?
C47A C52A 1.432(10) . ?
C48A C49A 1.389(10) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.417(10) . ?
C49A C57A 1.532(11) . ?
C50A C51A 1.349(10) . ?
C50A H50A 0.9500 . ?
C51A C52A 1.400(10) . ?
C53A C56A 1.516(12) . ?
C53A C54A 1.522(12) . ?
C53A C55A 1.524(13) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C57A C59A 1.495(12) . ?
C57A C58A 1.498(12) . ?
C57A C60A 1.555(12) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
Er1B N3B 2.299(6) . ?
Er1B N1B 2.305(6) . ?
Er1B N2B 2.342(6) . ?
Er1B Br2B 3.0879(9) . ?
Er1B Br3B 3.0913(9) . ?
Er1B Br5B 3.0949(10) . ?
Er1B Br1B 3.1639(9) . ?
Er1B Br4B 3.1921(9) . ?
Er1B Br6B 3.2065(9) . ?
Br1B C2B 1.912(8) . ?
Br2B C11B 1.911(8) . ?
Br3B C22B 1.903(8) . ?
Br4B C31B 1.914(7) . ?
Br5B C42B 1.910(8) . ?
Br6B C51B 1.894(8) . ?
N1B C12B 1.397(10) . ?
N1B C1B 1.406(9) . ?
N2B C32B 1.393(10) . ?
N2B C21B 1.399(9) . ?
N3B C52B 1.397(9) . ?
N3B C41B 1.405(9) . ?
C1B C2B 1.391(10) . ?
C1B C6B 1.408(10) . ?
C2B C3B 1.375(11) . ?
C3B C4B 1.408(11) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.398(11) . ?
C4B C13B 1.554(11) . ?
C5B C6B 1.398(10) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.446(10) . ?
C7B C8B 1.393(10) . ?
C7B C12B 1.412(10) . ?
C8B C9B 1.388(11) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.408(11) . ?
C9B C17B 1.554(11) . ?
C10B C11B 1.378(11) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.379(10) . ?
C13B C14B 1.524(12) . ?
C13B C16B 1.524(11) . ?
C13B C15B 1.551(12) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B C20B 1.502(11) . ?
C17B C19B 1.530(12) . ?
C17B C18B 1.532(11) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B C22B 1.397(10) . ?
C21B C26B 1.403(10) . ?
C22B C23B 1.366(10) . ?
C23B C25B 1.401(11) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.398(11) . ?
C24B C26B 1.407(11) . ?
C24B H24A 0.9500 . ?
C25B C33B 1.558(11) . ?
C26B C27B 1.430(11) . ?
C27B C28B 1.402(11) . ?
C27B C32B 1.407(10) . ?
C28B C29B 1.397(11) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.413(11) . ?
C29B C37B 1.527(11) . ?
C30B C31B 1.376(11) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.406(10) . ?
C33B C35B 1.452(12) . ?
C33B C36B 1.506(11) . ?
C33B C34B 1.562(12) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B C38B 1.510(11) . ?
C37B C39B 1.523(12) . ?
C37B C40B 1.535(12) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B C42B 1.389(11) . ?
C41B C46B 1.423(11) . ?
C42B C43B 1.370(11) . ?
C43B C44B 1.396(12) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.396(11) . ?
C44B C53B 1.541(11) . ?
C45B C46B 1.395(11) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.459(11) . ?
C47B C48B 1.392(11) . ?
C47B C52B 1.421(10) . ?
C48B C49B 1.382(11) . ?
C48B H48B 0.9500 . ?
C49B C50B 1.409(11) . ?
C49B C57B 1.541(11) . ?
C50B C51B 1.378(11) . ?
C50B H50B 0.9500 . ?
C51B C52B 1.398(11) . ?
C53B C55B 1.509(8) . ?
C53B C56* 1.512(8) . ?
C53B C54* 1.514(8) . ?
C53B C54B 1.516(8) . ?
C53B C55* 1.522(9) . ?
C53B C56B 1.528(8) . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C54* H54G 0.9800 . ?
C54* H54H 0.9800 . ?
C54* H54I 0.9800 . ?
C55* H55G 0.9800 . ?
C55* H55H 0.9800 . ?
C55* H55I 0.9800 . ?
C56* H56G 0.9800 . ?
C56* H56H 0.9800 . ?
C56* H56I 0.9800 . ?
C57B C58B 1.497(12) . ?
C57B C60B 1.498(13) . ?
C57B C59B 1.537(12) . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3A Er1A N1A 114.1(2) . . ?
N3A Er1A N2A 122.4(2) . . ?
N1A Er1A N2A 123.1(2) . . ?
N3A Er1A Br2A 134.06(14) . . ?
N1A Er1A Br2A 70.09(15) . . ?
N2A Er1A Br2A 67.01(14) . . ?
N3A Er1A Br5A 71.17(14) . . ?
N1A Er1A Br5A 130.56(14) . . ?
N2A Er1A Br5A 76.72(14) . . ?
Br2A Er1A Br5A 143.28(2) . . ?
N3A Er1A Br4A 67.03(14) . . ?
N1A Er1A Br4A 134.29(14) . . ?
N2A Er1A Br4A 69.23(15) . . ?
Br2A Er1A Br4A 78.58(2) . . ?
Br5A Er1A Br4A 94.23(2) . . ?
N3A Er1A Br3A 135.59(14) . . ?
N1A Er1A Br3A 75.40(15) . . ?
N2A Er1A Br3A 69.41(15) . . ?
Br2A Er1A Br3A 90.34(2) . . ?
Br5A Er1A Br3A 71.16(2) . . ?
Br4A Er1A Br3A 138.28(2) . . ?
N3A Er1A Br1A 74.78(14) . . ?
N1A Er1A Br1A 69.28(14) . . ?
N2A Er1A Br1A 130.11(14) . . ?
Br2A Er1A Br1A 137.73(2) . . ?
Br5A Er1A Br1A 65.15(2) . . ?
Br4A Er1A Br1A 140.95(2) . . ?
Br3A Er1A Br1A 68.62(2) . . ?
N3A Er1A Br6A 69.47(14) . . ?
N1A Er1A Br6A 67.51(14) . . ?
N2A Er1A Br6A 126.82(14) . . ?
Br2A Er1A Br6A 71.33(2) . . ?
Br5A Er1A Br6A 140.62(2) . . ?
Br4A Er1A Br6A 71.43(2) . . ?
Br3A Er1A Br6A 142.32(2) . . ?
Br1A Er1A Br6A 102.94(2) . . ?
C2A Br1A Er1A 92.6(2) . . ?
C11A Br2A Er1A 95.0(2) . . ?
C22A Br3A Er1A 94.9(2) . . ?
C31A Br4A Er1A 96.5(2) . . ?
C42A Br5A Er1A 94.1(2) . . ?
C51A Br6A Er1A 94.9(2) . . ?
C12A N1A C1A 102.7(6) . . ?
C12A N1A Er1A 126.6(5) . . ?
C1A N1A Er1A 125.2(5) . . ?
C21A N2A C32A 102.5(6) . . ?
C21A N2A Er1A 127.5(5) . . ?
C32A N2A Er1A 127.8(5) . . ?
C52A N3A C41A 102.9(6) . . ?
C52A N3A Er1A 128.7(5) . . ?
C41A N3A Er1A 127.0(5) . . ?
N1A C1A C2A 128.4(7) . . ?
N1A C1A C6A 113.2(7) . . ?
C2A C1A C6A 118.4(7) . . ?
C3A C2A C1A 120.8(7) . . ?
C3A C2A Br1A 121.6(6) . . ?
C1A C2A Br1A 117.6(5) . . ?
C2A C3A C4A 121.3(7) . . ?
C2A C3A H3AA 119.4 . . ?
C4A C3A H3AA 119.4 . . ?
C5A C4A C3A 118.5(7) . . ?
C5A C4A C13A 121.9(7) . . ?
C3A C4A C13A 119.4(7) . . ?
C4A C5A C6A 120.4(7) . . ?
C4A C5A H5AA 119.8 . . ?
C6A C5A H5AA 119.8 . . ?
C5A C6A C1A 120.5(7) . . ?
C5A C6A C7A 134.0(7) . . ?
C1A C6A C7A 105.4(6) . . ?
C8A C7A C12A 121.0(7) . . ?
C8A C7A C6A 135.1(7) . . ?
C12A C7A C6A 103.8(6) . . ?
C9A C8A C7A 121.0(7) . . ?
C9A C8A H8AA 119.5 . . ?
C7A C8A H8AA 119.5 . . ?
C8A C9A C10A 118.8(7) . . ?
C8A C9A C17A 120.8(7) . . ?
C10A C9A C17A 120.4(7) . . ?
C11A C10A C9A 120.1(7) . . ?
C11A C10A H10A 119.9 . . ?
C9A C10A H10A 119.9 . . ?
C10A C11A C12A 122.6(7) . . ?
C10A C11A Br2A 121.6(6) . . ?
C12A C11A Br2A 115.8(5) . . ?
N1A C12A C11A 128.7(7) . . ?
N1A C12A C7A 114.7(6) . . ?
C11A C12A C7A 116.5(6) . . ?
C15A C13A C14A 109.4(7) . . ?
C15A C13A C16A 109.6(8) . . ?
C14A C13A C16A 106.9(8) . . ?
C15A C13A C4A 112.2(7) . . ?
C14A C13A C4A 110.6(7) . . ?
C16A C13A C4A 107.9(7) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13A C16A H16A 109.5 . . ?
C13A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C18A C17A C20A 109.2(8) . . ?
C18A C17A C19A 109.4(7) . . ?
C20A C17A C19A 108.3(8) . . ?
C18A C17A C9A 109.5(7) . . ?
C20A C17A C9A 108.2(6) . . ?
C19A C17A C9A 112.1(7) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C22A C21A N2A 128.9(7) . . ?
C22A C21A C26A 116.8(7) . . ?
N2A C21A C26A 114.3(6) . . ?
C23A C22A C21A 121.4(7) . . ?
C23A C22A Br3A 121.5(6) . . ?
C21A C22A Br3A 117.1(5) . . ?
C22A C23A C24A 122.0(7) . . ?
C22A C23A H23A 119.0 . . ?
C24A C23A H23A 119.0 . . ?
C25A C24A C23A 117.4(7) . . ?
C25A C24A C33A 122.4(7) . . ?
C23A C24A C33A 120.2(7) . . ?
C26A C25A C24A 120.4(7) . . ?
C26A C25A H25A 119.8 . . ?
C24A C25A H25A 119.8 . . ?
C25A C26A C21A 121.9(7) . . ?
C25A C26A C27A 134.0(7) . . ?
C21A C26A C27A 103.9(6) . . ?
C28A C27A C32A 119.9(7) . . ?
C28A C27A C26A 133.7(7) . . ?
C32A C27A C26A 106.3(6) . . ?
C29A C28A C27A 121.3(7) . . ?
C29A C28A H28A 119.4 . . ?
C27A C28A H28A 119.4 . . ?
C28A C29A C30A 118.1(7) . . ?
C28A C29A C37A 121.0(7) . . ?
C30A C29A C37A 120.9(7) . . ?
C31A C30A C29A 121.2(7) . . ?
C31A C30A H30A 119.4 . . ?
C29A C30A H30A 119.4 . . ?
C30A C31A C32A 121.4(7) . . ?
C30A C31A Br4A 122.4(5) . . ?
C32A C31A Br4A 116.2(5) . . ?
C31A C32A C27A 118.1(7) . . ?
C31A C32A N2A 128.9(7) . . ?
C27A C32A N2A 113.0(6) . . ?
C36A C33A C35A 108.4(9) . . ?
C36A C33A C34A 110.0(8) . . ?
C35A C33A C34A 108.5(8) . . ?
C36A C33A C24A 108.7(8) . . ?
C35A C33A C24A 112.3(7) . . ?
C34A C33A C24A 109.0(7) . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33A C35A H35A 109.5 . . ?
C33A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C33A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C33A C36A H36A 109.5 . . ?
C33A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C33A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C39A C37A C38A 111.4(8) . . ?
C39A C37A C40A 110.8(7) . . ?
C38A C37A C40A 108.2(7) . . ?
C39A C37A C29A 113.3(7) . . ?
C38A C37A C29A 106.8(6) . . ?
C40A C37A C29A 106.1(7) . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37A C39A H39A 109.5 . . ?
C37A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37A C40A H40A 109.5 . . ?
C37A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C37A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C42A C41A N3A 129.4(7) . . ?
C42A C41A C46A 117.3(7) . . ?
N3A C41A C46A 113.3(6) . . ?
C43A C42A C41A 122.9(7) . . ?
C43A C42A Br5A 119.3(6) . . ?
C41A C42A Br5A 117.8(5) . . ?
C42A C43A C44A 120.5(7) . . ?
C42A C43A H43A 119.7 . . ?
C44A C43A H43A 119.7 . . ?
C45A C44A C43A 117.7(7) . . ?
C45A C44A C53A 123.2(7) . . ?
C43A C44A C53A 118.9(7) . . ?
C44A C45A C46A 121.1(7) . . ?
C44A C45A H45A 119.4 . . ?
C46A C45A H45A 119.4 . . ?
C45A C46A C41A 120.4(7) . . ?
C45A C46A C47A 133.6(7) . . ?
C41A C46A C47A 105.9(6) . . ?
C48A C47A C52A 119.6(7) . . ?
C48A C47A C46A 136.3(7) . . ?
C52A C47A C46A 104.0(7) . . ?
C49A C48A C47A 122.2(7) . . ?
C49A C48A H48A 118.9 . . ?
C47A C48A H48A 118.9 . . ?
C48A C49A C50A 116.8(7) . . ?
C48A C49A C57A 121.8(7) . . ?
C50A C49A C57A 121.4(7) . . ?
C51A C50A C49A 122.0(7) . . ?
C51A C50A H50A 119.0 . . ?
C49A C50A H50A 119.0 . . ?
C50A C51A C52A 122.4(7) . . ?
C50A C51A Br6A 120.8(6) . . ?
C52A C51A Br6A 116.8(6) . . ?
N3A C52A C51A 129.2(7) . . ?
N3A C52A C47A 113.9(6) . . ?
C51A C52A C47A 116.9(7) . . ?
C56A C53A C54A 108.7(8) . . ?
C56A C53A C55A 108.6(8) . . ?
C54A C53A C55A 110.3(9) . . ?
C56A C53A C44A 111.0(7) . . ?
C54A C53A C44A 110.8(7) . . ?
C55A C53A C44A 107.5(7) . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C53A C55A H55A 109.5 . . ?
C53A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C53A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C53A C56A H56A 109.5 . . ?
C53A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C53A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C59A C57A C58A 110.2(8) . . ?
C59A C57A C49A 111.1(6) . . ?
C58A C57A C49A 113.2(7) . . ?
C59A C57A C60A 107.6(7) . . ?
C58A C57A C60A 106.5(7) . . ?
C49A C57A C60A 108.0(7) . . ?
C57A C58A H58A 109.5 . . ?
C57A C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C57A C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57A C59A H59A 109.5 . . ?
C57A C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
C57A C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57A C60A H60A 109.5 . . ?
C57A C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
C57A C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
N3B Er1B N1B 115.4(2) . . ?
N3B Er1B N2B 120.3(2) . . ?
N1B Er1B N2B 124.2(2) . . ?
N3B Er1B Br2B 132.88(15) . . ?
N1B Er1B Br2B 70.33(15) . . ?
N2B Er1B Br2B 70.15(16) . . ?
N3B Er1B Br3B 132.89(15) . . ?
N1B Er1B Br3B 74.94(15) . . ?
N2B Er1B Br3B 70.41(15) . . ?
Br2B Er1B Br3B 94.22(3) . . ?
N3B Er1B Br5B 71.37(15) . . ?
N1B Er1B Br5B 131.93(15) . . ?
N2B Er1B Br5B 72.17(15) . . ?
Br2B Er1B Br5B 142.16(3) . . ?
Br3B Er1B Br5B 69.68(3) . . ?
N3B Er1B Br1B 74.66(16) . . ?
N1B Er1B Br1B 69.79(15) . . ?
N2B Er1B Br1B 127.93(15) . . ?
Br2B Er1B Br1B 138.96(3) . . ?
Br3B Er1B Br1B 66.32(2) . . ?
Br5B Er1B Br1B 66.74(3) . . ?
N3B Er1B Br4B 72.13(16) . . ?
N1B Er1B Br4B 128.69(15) . . ?
N2B Er1B Br4B 69.07(15) . . ?
Br2B Er1B Br4B 70.49(2) . . ?
Br3B Er1B Br4B 139.44(2) . . ?
Br5B Er1B Br4B 99.20(3) . . ?
Br1B Er1B Br4B 146.64(2) . . ?
N3B Er1B Br6B 69.48(15) . . ?
N1B Er1B Br6B 67.36(15) . . ?
N2B Er1B Br6B 130.48(15) . . ?
Br2B Er1B Br6B 71.29(2) . . ?
Br3B Er1B Br6B 142.21(3) . . ?
Br5B Er1B Br6B 140.84(3) . . ?
Br1B Er1B Br6B 101.57(2) . . ?
Br4B Er1B Br6B 69.58(2) . . ?
C2B Br1B Er1B 93.4(2) . . ?
C11B Br2B Er1B 93.8(2) . . ?
C22B Br3B Er1B 96.1(2) . . ?
C31B Br4B Er1B 94.7(2) . . ?
C42B Br5B Er1B 94.6(2) . . ?
C51B Br6B Er1B 93.4(3) . . ?
C12B N1B C1B 102.0(6) . . ?
C12B N1B Er1B 126.9(5) . . ?
C1B N1B Er1B 128.3(5) . . ?
C32B N2B C21B 102.5(6) . . ?
C32B N2B Er1B 130.0(5) . . ?
C21B N2B Er1B 127.5(5) . . ?
C52B N3B C41B 102.8(6) . . ?
C52B N3B Er1B 129.8(5) . . ?
C41B N3B Er1B 127.4(5) . . ?
C2B C1B N1B 128.4(7) . . ?
C2B C1B C6B 117.6(7) . . ?
N1B C1B C6B 114.0(6) . . ?
C3B C2B C1B 122.2(8) . . ?
C3B C2B Br1B 120.2(6) . . ?
C1B C2B Br1B 117.7(6) . . ?
C2B C3B C4B 120.2(7) . . ?
C2B C3B H3BA 119.9 . . ?
C4B C3B H3BA 119.9 . . ?
C5B C4B C3B 118.9(7) . . ?
C5B C4B C13B 123.1(8) . . ?
C3B C4B C13B 118.0(7) . . ?
C4B C5B C6B 120.0(8) . . ?
C4B C5B H5BA 120.0 . . ?
C6B C5B H5BA 120.0 . . ?
C5B C6B C1B 121.1(7) . . ?
C5B C6B C7B 133.9(7) . . ?
C1B C6B C7B 104.9(6) . . ?
C8B C7B C12B 120.4(7) . . ?
C8B C7B C6B 134.4(7) . . ?
C12B C7B C6B 105.2(7) . . ?
C9B C8B C7B 121.4(8) . . ?
C9B C8B H8BA 119.3 . . ?
C7B C8B H8BA 119.3 . . ?
C8B C9B C10B 117.8(7) . . ?
C8B C9B C17B 123.8(7) . . ?
C10B C9B C17B 118.3(7) . . ?
C11B C10B C9B 120.4(7) . . ?
C11B C10B H10B 119.8 . . ?
C9B C10B H10B 119.8 . . ?
C10B C11B C12B 122.4(7) . . ?
C10B C11B Br2B 120.7(6) . . ?
C12B C11B Br2B 116.8(6) . . ?
C11B C12B N1B 128.5(7) . . ?
C11B C12B C7B 117.6(7) . . ?
N1B C12B C7B 113.9(7) . . ?
C14B C13B C16B 108.8(7) . . ?
C14B C13B C15B 108.9(7) . . ?
C16B C13B C15B 110.7(7) . . ?
C14B C13B C4B 111.7(7) . . ?
C16B C13B C4B 109.5(7) . . ?
C15B C13B C4B 107.3(7) . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13B C16B H16D 109.5 . . ?
C13B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C13B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C20B C17B C19B 110.1(7) . . ?
C20B C17B C18B 107.5(7) . . ?
C19B C17B C18B 108.8(7) . . ?
C20B C17B C9B 111.3(7) . . ?
C19B C17B C9B 107.9(7) . . ?
C18B C17B C9B 111.3(7) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22B C21B N2B 129.7(7) . . ?
C22B C21B C26B 117.2(7) . . ?
N2B C21B C26B 113.1(7) . . ?
C23B C22B C21B 122.3(7) . . ?
C23B C22B Br3B 121.6(6) . . ?
C21B C22B Br3B 116.1(6) . . ?
C22B C23B C25B 121.4(7) . . ?
C22B C23B H23B 119.3 . . ?
C25B C23B H23B 119.3 . . ?
C25B C24B C26B 121.2(7) . . ?
C25B C24B H24A 119.4 . . ?
C26B C24B H24A 119.4 . . ?
C24B C25B C23B 117.3(7) . . ?
C24B C25B C33B 121.4(7) . . ?
C23B C25B C33B 121.3(7) . . ?
C21B C26B C24B 120.4(7) . . ?
C21B C26B C27B 105.8(7) . . ?
C24B C26B C27B 133.8(7) . . ?
C28B C27B C32B 121.2(7) . . ?
C28B C27B C26B 133.7(7) . . ?
C32B C27B C26B 105.0(7) . . ?
C29B C28B C27B 120.9(7) . . ?
C29B C28B H28B 119.5 . . ?
C27B C28B H28B 119.5 . . ?
C28B C29B C30B 117.8(7) . . ?
C28B C29B C37B 121.1(7) . . ?
C30B C29B C37B 121.1(7) . . ?
C31B C30B C29B 121.0(7) . . ?
C31B C30B H30B 119.5 . . ?
C29B C30B H30B 119.5 . . ?
C30B C31B C32B 122.0(7) . . ?
C30B C31B Br4B 121.2(6) . . ?
C32B C31B Br4B 116.8(6) . . ?
N2B C32B C31B 129.3(7) . . ?
N2B C32B C27B 113.6(7) . . ?
C31B C32B C27B 117.0(7) . . ?
C35B C33B C36B 111.6(8) . . ?
C35B C33B C25B 113.2(7) . . ?
C36B C33B C25B 108.1(7) . . ?
C35B C33B C34B 108.6(7) . . ?
C36B C33B C34B 107.2(7) . . ?
C25B C33B C34B 107.8(7) . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C33B C36B H36D 109.5 . . ?
C33B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C33B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C38B C37B C39B 109.2(8) . . ?
C38B C37B C29B 112.7(7) . . ?
C39B C37B C29B 109.1(7) . . ?
C38B C37B C40B 107.2(7) . . ?
C39B C37B C40B 109.0(7) . . ?
C29B C37B C40B 109.5(7) . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37B C40B H40D 109.5 . . ?
C37B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C42B C41B N3B 129.6(7) . . ?
C42B C41B C46B 117.0(7) . . ?
N3B C41B C46B 113.3(7) . . ?
C43B C42B C41B 122.9(8) . . ?
C43B C42B Br5B 120.1(6) . . ?
C41B C42B Br5B 117.0(6) . . ?
C42B C43B C44B 120.6(8) . . ?
C42B C43B H43B 119.7 . . ?
C44B C43B H43B 119.7 . . ?
C45B C44B C43B 117.9(7) . . ?
C45B C44B C53B 122.1(8) . . ?
C43B C44B C53B 119.9(7) . . ?
C46B C45B C44B 121.7(8) . . ?
C46B C45B H45B 119.1 . . ?
C44B C45B H45B 119.1 . . ?
C45B C46B C41B 119.8(8) . . ?
C45B C46B C47B 135.1(7) . . ?
C41B C46B C47B 105.1(7) . . ?
C48B C47B C52B 121.3(7) . . ?
C48B C47B C46B 133.9(7) . . ?
C52B C47B C46B 104.6(7) . . ?
C49B C48B C47B 121.3(7) . . ?
C49B C48B H48B 119.4 . . ?
C47B C48B H48B 119.4 . . ?
C48B C49B C50B 117.5(7) . . ?
C48B C49B C57B 122.2(7) . . ?
C50B C49B C57B 120.3(7) . . ?
C51B C50B C49B 121.5(8) . . ?
C51B C50B H50B 119.3 . . ?
C49B C50B H50B 119.3 . . ?
C50B C51B C52B 121.7(7) . . ?
C50B C51B Br6B 120.6(6) . . ?
C52B C51B Br6B 117.7(6) . . ?
N3B C52B C51B 129.5(7) . . ?
N3B C52B C47B 114.1(7) . . ?
C51B C52B C47B 116.4(7) . . ?
C56* C53B C54* 109.5(9) . . ?
C55B C53B C54B 109.8(6) . . ?
C56* C53B C55* 107.7(9) . . ?
C54* C53B C55* 107.8(9) . . ?
C55B C53B C56B 108.3(6) . . ?
C54B C53B C56B 106.1(6) . . ?
C55B C53B C44B 110.3(8) . . ?
C56* C53B C44B 113.9(14) . . ?
C54* C53B C44B 112.5(14) . . ?
C54B C53B C44B 109.5(7) . . ?
C55* C53B C44B 105.1(16) . . ?
C56B C53B C44B 112.6(8) . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C53B C55B H55D 109.5 . . ?
C53B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C53B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C53B C56B H56D 109.5 . . ?
C53B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C53B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C53B C54* H54G 109.5 . . ?
C53B C54* H54H 109.5 . . ?
H54G C54* H54H 109.5 . . ?
C53B C54* H54I 109.5 . . ?
H54G C54* H54I 109.5 . . ?
H54H C54* H54I 109.5 . . ?
C53B C55* H55G 109.5 . . ?
C53B C55* H55H 109.5 . . ?
H55G C55* H55H 109.5 . . ?
C53B C55* H55I 109.5 . . ?
H55G C55* H55I 109.5 . . ?
H55H C55* H55I 109.5 . . ?
C53B C56* H56G 109.5 . . ?
C53B C56* H56H 109.5 . . ?
H56G C56* H56H 109.5 . . ?
C53B C56* H56I 109.5 . . ?
H56G C56* H56I 109.5 . . ?
H56H C56* H56I 109.5 . . ?
C58B C57B C60B 108.4(9) . . ?
C58B C57B C59B 109.2(8) . . ?
C60B C57B C59B 107.4(8) . . ?
C58B C57B C49B 110.6(7) . . ?
C60B C57B C49B 113.4(7) . . ?
C59B C57B C49B 107.8(7) . . ?
C57B C58B H58D 109.5 . . ?
C57B C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C57B C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57B C59B H59D 109.5 . . ?
C57B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C57B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C57B C60B H60D 109.5 . . ?
C57B C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C57B C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?

_refine_diff_density_max         1.908
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.172



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2175264'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2022-05-27 deposited with the CCDC.	2022-09-14 downloaded from the CCDC.
;
_vrf_RINTA01_2                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The best available crystal was very small and of low reflective power
and suffered from severe disorder.
;
_vrf_PLAT020_2                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.452 Report
RESPONSE: The best available crystal was very small and of low reflective power
and suffered from severe disorder.
;
_vrf_PLAT342_2                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.  
RESPONSE: The best available crystal was very small and of low reflective power
and suffered from severe disorder.
;
_vrf_PLAT973_2                   
;
PROBLEM: Check Calcd Positive Resid. Density on       Er1       1.87 eA-3  
RESPONSE: The best available crystal was very small and of low reflective power
and suffered from severe disorder.
;
_audit_creation_date             2022-05-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H45 Er1 F18 O5.023 P2'
_chemical_formula_sum            'C63 H45 Er F18 O5.02 P2'
_chemical_formula_weight         1453.56
_chemical_melting_point          ?
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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.885(12)
_cell_length_b                   18.885(12)
_cell_length_c                   28.24(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8722(13)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    2215
_cell_measurement_temperature    120
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.2435
_exptl_absorpt_correction_type   .
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1630 before and 0.1075 after correction.
The Ratio of minimum to maximum transmission is 0.5624.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4339
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.4521
_diffrn_reflns_av_unetI/netI     0.1878
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            41894
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.439
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1610
_reflns_number_total             3415
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.672
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       0.0196(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3415
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.2037
_refine_ls_R_factor_gt           0.1080
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1339P)²+76.4698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2474
_refine_ls_wR_factor_ref         0.3017
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P2-O3 \\sim P2-O4
 with sigma of 0.02
 P1-C10' \\sim P1-C10
 with sigma of 0.02
 C2-C1 \\sim C2'-C1
 with sigma of 0.02
 P2-C16' \\sim P2-C16
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C19') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C18) \\sim Ueq, Uanis(C16') \\sim Ueq, Uanis(C17') \\sim Ueq, Uanis(C20')
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C19) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15') \\sim Ueq, Uanis(C11') \\sim Ueq,
Uanis(C12') \\sim Ueq, Uanis(C13') \\sim Ueq, Uanis(C14') \\sim Ueq,
Uanis(C10') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C2') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C10') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3) = Uanis(O4)
Uanis(C2') = Uanis(C2)
Uanis(C6) = Uanis(C6')
Uanis(C5) = Uanis(C5')
Uanis(C3') = Uanis(C3)
Uanis(C7) = Uanis(C7')
Uanis(C4') = Uanis(C4)
Uanis(C19) = Uanis(C19')
Uanis(C18') = Uanis(C18)
Uanis(C20) = Uanis(C20')
Uanis(C21') = Uanis(C21)
Uanis(C16') = Uanis(C16)
Uanis(C17') = Uanis(C17)
Uanis(C14') = Uanis(C14)
Uanis(C12') = Uanis(C12)
Uanis(C13') = Uanis(C13)
Uanis(C11') = Uanis(C11)
Uanis(C15') = Uanis(C15)
Uanis(C10) = Uanis(C10')
4. Others
 Sof(C2)=Sof(C3')=Sof(H3')=Sof(C4')=Sof(H4')=Sof(C5')=Sof(H5')=Sof(C6')=
 Sof(H6')=Sof(C7')=Sof(H7')=1-FVAR(1)
 Sof(C2')=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(H7)=FVAR(1)
 Sof(C15')=Sof(H15')=Sof(C10')=Sof(C11')=Sof(H11')=Sof(C12')=Sof(H12')=
 Sof(C13')=Sof(H13')=Sof(C14')=Sof(H14')=1-FVAR(2)
 Sof(C10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=FVAR(2)
 Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=
 Sof(H20)=Sof(C21)=Sof(H21)=1-FVAR(3)
 Sof(C21')=Sof(H21')=Sof(C16')=Sof(C17')=Sof(H17')=Sof(C18')=Sof(H18')=
 Sof(C19')=Sof(H19')=Sof(C20')=Sof(H20')=FVAR(3)
 Fixed Sof: O3(0.11111) O4(0.23)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C21'(H21'), C17'(H17'), C18'(H18'), C19'(H19'), C20'(H20'),
  C3'(H3'), C4'(H4'), C5'(H5'), C6'(H6'), C7'(H7'), C15'(H15'), C11'(H11'),
 C12'(H12'), C13'(H13'), C14'(H14'), C17(H17), C18(H18), C19(H19), C20(H20),
 C21(H21)
5.b Fitted hexagon refined as free rotating group:
 C2'(C3,C4,C5,C6,C7), C10(C11,C12,C13,C14,C15), C21'(C16',C17',C18',C19',C20'),
  C2(C3',C4',C5',C6',C7'), C15'(C10',C11',C12',C13',C14'), C16(C17,C18,C19,C20,
 C21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.6667 0.3333 0.58877(6) 0.0732(10) Uani 1 3 d S T P . .
P1 P 0.6667 0.3333 0.4582(3) 0.067(2) Uani 1 3 d DS T P . .
P2 P 0.6667 0.3333 0.7214(4) 0.096(3) Uani 1 3 d DS T P . .
F1 F 0.7048(5) 0.1461(5) 0.5410(4) 0.080(3) Uani 1 1 d . . . . .
F2 F 0.5984(6) 0.1270(6) 0.5063(5) 0.086(3) Uani 1 1 d . . . . .
F3 F 0.5991(6) 0.0256(5) 0.5385(4) 0.088(3) Uani 1 1 d . . . . .
F4 F 0.7004(6) 0.1372(7) 0.6371(4) 0.098(4) Uani 1 1 d . . . . .
F5 F 0.5919(6) 0.0172(6) 0.6328(5) 0.096(3) Uani 1 1 d . . . . .
F6 F 0.5900(7) 0.1136(6) 0.6719(5) 0.098(4) Uani 1 1 d . . . . .
O1 O 0.6284(7) 0.2097(7) 0.5917(5) 0.081(4) Uani 1 1 d . . . . .
O2 O 0.6667 0.3333 0.5094(7) 0.067(5) Uani 1 3 d S T P A .
C1 C 0.5927(9) 0.1258(9) 0.5888(6) 0.061(4) Uani 1 1 d D U . . .
C8 C 0.6210(10) 0.1058(9) 0.5437(7) 0.065(5) Uani 1 1 d . . . . .
C9 C 0.6191(10) 0.0970(9) 0.6315(8) 0.073(5) Uani 1 1 d . . . . .
O3 O 0.6667 0.3333 0.6656(14) 0.083(13) Uani 0.3333 3 d DS T P A 1
C2' C 0.4965(7) 0.0850(11) 0.5839(8) 0.052(6) Uani 0.66(2) 1 d DG U P B 1
C3 C 0.4602(9) 0.1334(9) 0.5852(8) 0.059(6) Uani 0.66(2) 1 d G U P B 1
H3 H 0.4933 0.1912 0.5866 0.071 Uiso 0.66(2) 1 calc R U P B 1
C4 C 0.3756(9) 0.0972(13) 0.5844(8) 0.076(7) Uani 0.66(2) 1 d G U P B 1
H4 H 0.3508 0.1303 0.5852 0.092 Uiso 0.66(2) 1 calc R U P B 1
C5 C 0.3271(6) 0.0126(14) 0.5823(12) 0.091(9) Uani 0.66(2) 1 d G . P B 1
H5 H 0.2693 -0.0122 0.5818 0.109 Uiso 0.66(2) 1 calc R U P B 1
C6 C 0.3634(11) -0.0359(10) 0.5811(16) 0.087(8) Uani 0.66(2) 1 d G . P B 1
H6 H 0.3303 -0.0937 0.5797 0.105 Uiso 0.66(2) 1 calc R U P B 1
C7 C 0.4481(11) 0.0004(11) 0.5819(14) 0.084(7) Uani 0.66(2) 1 d G . P B 1
H7 H 0.4729 -0.0327 0.5810 0.100 Uiso 0.66(2) 1 calc R U P B 1
C10 C 0.7275(6) 0.2928(7) 0.4313(6) 0.038(4) Uani 0.79(2) 1 d DG U P A 1
C11 C 0.7915(7) 0.2986(8) 0.4586(5) 0.053(5) Uani 0.79(2) 1 d G U P A 1
H11 H 0.8010 0.3219 0.4894 0.064 Uiso 0.79(2) 1 calc R U P A 1
C12 C 0.8415(7) 0.2703(10) 0.4408(6) 0.074(6) Uani 0.79(2) 1 d G U P A 1
H12 H 0.8852 0.2743 0.4595 0.089 Uiso 0.79(2) 1 calc R U P A 1
C13 C 0.8275(9) 0.2362(10) 0.3958(6) 0.067(6) Uani 0.79(2) 1 d G U P A 1
H13 H 0.8617 0.2169 0.3836 0.080 Uiso 0.79(2) 1 calc R U P A 1
C14 C 0.7635(9) 0.2304(10) 0.3685(5) 0.071(6) Uani 0.79(2) 1 d G U P A 1
H14 H 0.7540 0.2071 0.3377 0.085 Uiso 0.79(2) 1 calc R U P A 1
C15 C 0.7136(7) 0.2587(8) 0.3863(6) 0.062(5) Uani 0.79(2) 1 d G . P A 1
H15 H 0.6698 0.2547 0.3676 0.074 Uiso 0.79(2) 1 calc R U P A 1
C21' C 0.620(2) 0.4132(11) 0.7862(12) 0.074(6) Uani 0.43(2) 1 d G . P A 1
H21' H 0.5814 0.3595 0.7962 0.089 Uiso 0.43(2) 1 calc R U P A 1
C16' C 0.676(2) 0.4244(14) 0.7506(12) 0.066(7) Uani 0.43(2) 1 d DG U P A 1
C17' C 0.7331(18) 0.5030(18) 0.7361(11) 0.088(9) Uani 0.43(2) 1 d G U P A 1
H17' H 0.7710 0.5106 0.7118 0.105 Uiso 0.43(2) 1 calc R U P A 1
C18' C 0.7348(16) 0.5703(12) 0.7572(12) 0.089(9) Uani 0.43(2) 1 d G . P A 1
H18' H 0.7738 0.6240 0.7473 0.107 Uiso 0.43(2) 1 calc R U P A 1
C19' C 0.6793(17) 0.5591(13) 0.7928(11) 0.065(7) Uani 0.43(2) 1 d G U P A 1
H19' H 0.6804 0.6051 0.8072 0.079 Uiso 0.43(2) 1 calc R U P A 1
C20' C 0.6222(17) 0.4805(16) 0.8073(10) 0.076(7) Uani 0.43(2) 1 d G U P A 1
H20' H 0.5842 0.4728 0.8317 0.092 Uiso 0.43(2) 1 calc R U P A 1
O4 O 0.688(3) 0.319(3) 0.6695(14) 0.083(13) Uani 0.23 1 d D . P A 2
C2 C 0.4974(11) 0.080(2) 0.5985(18) 0.052(6) Uani 0.34(2) 1 d DG . P B 2
C3' C 0.4661(17) 0.1257(19) 0.6187(15) 0.059(6) Uani 0.34(2) 1 d G . P B 2
H3' H 0.5019 0.1765 0.6334 0.071 Uiso 0.34(2) 1 calc R U P B 2
C4' C 0.3825(18) 0.097(2) 0.6174(16) 0.076(7) Uani 0.34(2) 1 d G . P B 2
H4' H 0.3611 0.1282 0.6312 0.092 Uiso 0.34(2) 1 calc R U P B 2
C5' C 0.3303(11) 0.023(3) 0.596(2) 0.091(9) Uani 0.34(2) 1 d G . P B 2
H5' H 0.2731 0.0029 0.5950 0.109 Uiso 0.34(2) 1 calc R U P B 2
C6' C 0.3616(19) -0.023(3) 0.576(3) 0.087(8) Uani 0.34(2) 1 d G . P B 2
H6' H 0.3258 -0.0741 0.5610 0.105 Uiso 0.34(2) 1 calc R U P B 2
C7' C 0.445(2) 0.005(3) 0.577(3) 0.084(7) Uani 0.34(2) 1 d G . P B 2
H7' H 0.4666 -0.0258 0.5632 0.100 Uiso 0.34(2) 1 calc R U P B 2
C15' C 0.718(3) 0.259(4) 0.411(2) 0.062(5) Uani 0.21(2) 1 d G U P A 2
H15' H 0.6735 0.2544 0.3928 0.074 Uiso 0.21(2) 1 calc R U P A 2
C10' C 0.728(2) 0.284(3) 0.458(2) 0.038(4) Uani 0.21(2) 1 d DG U P A 2
C11' C 0.793(3) 0.290(3) 0.484(2) 0.053(5) Uani 0.21(2) 1 d G U P A 2
H11' H 0.7996 0.3073 0.5161 0.064 Uiso 0.21(2) 1 calc R U P A 2
C12' C 0.849(2) 0.272(4) 0.463(2) 0.074(6) Uani 0.21(2) 1 d G U P A 2
H12' H 0.8931 0.2762 0.4812 0.089 Uiso 0.21(2) 1 calc R U P A 2
C13' C 0.839(3) 0.247(4) 0.416(2) 0.067(6) Uani 0.21(2) 1 d G U P A 2
H13' H 0.8768 0.2342 0.4021 0.080 Uiso 0.21(2) 1 calc R U P A 2
C14' C 0.774(4) 0.240(4) 0.3900(19) 0.071(6) Uani 0.21(2) 1 d G U P A 2
H14' H 0.7670 0.2233 0.3578 0.085 Uiso 0.21(2) 1 calc R U P A 2
C16 C 0.6594(15) 0.4183(10) 0.7357(9) 0.066(7) Uani 0.57(2) 1 d DG U P A 2
C17 C 0.7068(14) 0.4878(14) 0.7087(8) 0.088(9) Uani 0.57(2) 1 d G U P A 2
H17 H 0.7329 0.4841 0.6808 0.105 Uiso 0.57(2) 1 calc R U P A 2
C18 C 0.7161(13) 0.5627(11) 0.7225(9) 0.089(9) Uani 0.57(2) 1 d G U P A 2
H18 H 0.7485 0.6101 0.7040 0.107 Uiso 0.57(2) 1 calc R U P A 2
C19 C 0.6780(13) 0.5680(8) 0.7633(9) 0.065(7) Uani 0.57(2) 1 d G U P A 2
H19 H 0.6844 0.6192 0.7728 0.079 Uiso 0.57(2) 1 calc R U P A 2
C20 C 0.6305(14) 0.4985(12) 0.7904(7) 0.076(7) Uani 0.57(2) 1 d G U P A 2
H20 H 0.6045 0.5022 0.8183 0.092 Uiso 0.57(2) 1 calc R U P A 2
C21 C 0.6212(15) 0.4237(9) 0.7766(9) 0.074(6) Uani 0.57(2) 1 d G U P A 2
H21 H 0.5888 0.3762 0.7951 0.089 Uiso 0.57(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.072(12) . ?
Er1 O1 2.072(12) 3_665 ?
Er1 O1 2.072(12) 2_655 ?
Er1 O2 2.24(2) . ?
Er1 O3 2.17(4) . ?
Er1 O4 2.35(4) 3_665 ?
Er1 O4 2.35(4) 2_655 ?
Er1 O4 2.35(4) . ?
P1 O2 1.45(2) . ?
P1 C10 1.835(9) 2_655 ?
P1 C10 1.835(9) 3_665 ?
P1 C10 1.835(9) . ?
P1 C10' 1.813(19) . ?
P1 C10' 1.81(6) 2_655 ?
P1 C10' 1.81(6) 3_665 ?
P2 O3 1.58(4) . ?
P2 C16' 1.84(3) 2_655 ?
P2 C16' 1.835(15) . ?
P2 C16' 1.84(4) 3_665 ?
P2 O4 1.58(4) 3_665 ?
P2 O4 1.58(4) . ?
P2 O4 1.58(4) 2_655 ?
P2 C16 1.726(13) 3_665 ?
P2 C16 1.726(13) . ?
P2 C16 1.726(13) 2_655 ?
F1 C8 1.373(18) . ?
F2 C8 1.276(19) . ?
F3 C8 1.365(17) . ?
F4 C9 1.338(18) . ?
F5 C9 1.326(17) . ?
F6 C9 1.37(2) . ?
O1 C1 1.379(18) . ?
C1 C8 1.50(2) . ?
C1 C9 1.51(2) . ?
C1 C2' 1.585(19) . ?
C1 C2 1.58(2) . ?
C2' C3 1.3900 . ?
C2' C7 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C21' H21' 0.9500 . ?
C21' C16' 1.3900 . ?
C21' C20' 1.3900 . ?
C16' C17' 1.3900 . ?
C17' H17' 0.9500 . ?
C17' C18' 1.3900 . ?
C18' H18' 0.9500 . ?
C18' C19' 1.3900 . ?
C19' H19' 0.9500 . ?
C19' C20' 1.3900 . ?
C20' H20' 0.9500 . ?
O4 O4 1.02(7) 2_655 ?
O4 O4 1.02(7) 3_665 ?
C2 C3' 1.3900 . ?
C2 C7' 1.3900 . ?
C3' H3' 0.9500 . ?
C3' C4' 1.3900 . ?
C4' H4' 0.9500 . ?
C4' C5' 1.3900 . ?
C5' H5' 0.9500 . ?
C5' C6' 1.3900 . ?
C6' H6' 0.9500 . ?
C6' C7' 1.3900 . ?
C7' H7' 0.9500 . ?
C15' H15' 0.9500 . ?
C15' C10' 1.3900 . ?
C15' C14' 1.3900 . ?
C10' C11' 1.3900 . ?
C11' H11' 0.9500 . ?
C11' C12' 1.3900 . ?
C12' H12' 0.9500 . ?
C12' C13' 1.3900 . ?
C13' H13' 0.9500 . ?
C13' C14' 1.3900 . ?
C14' H14' 0.9500 . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O1 119.85(5) . 2_655 ?
O1 Er1 O1 119.85(6) . 3_665 ?
O1 Er1 O1 119.85(5) 2_655 3_665 ?
O1 Er1 O2 92.3(4) . . ?
O1 Er1 O2 92.3(4) 2_655 . ?
O1 Er1 O2 92.3(4) 3_665 . ?
O1 Er1 O3 87.7(4) . . ?
O1 Er1 O3 87.7(4) 2_655 . ?
O1 Er1 O3 87.7(4) 3_665 . ?
O1 Er1 O4 102.2(11) 2_655 3_665 ?
O1 Er1 O4 102.2(11) . 2_655 ?
O1 Er1 O4 82.0(14) 3_665 2_655 ?
O1 Er1 O4 79.2(13) 3_665 3_665 ?
O1 Er1 O4 79.2(13) . . ?
O1 Er1 O4 79.2(13) 2_655 2_655 ?
O1 Er1 O4 82.0(14) 2_655 . ?
O1 Er1 O4 102.2(11) 3_665 . ?
O1 Er1 O4 82.0(14) . 3_665 ?
O2 Er1 O4 165.5(10) . 2_655 ?
O2 Er1 O4 165.5(10) . 3_665 ?
O2 Er1 O4 165.5(10) . . ?
O3 Er1 O2 180.0 . . ?
O4 Er1 O4 25.1(17) 3_665 2_655 ?
O4 Er1 O4 25.1(17) . 3_665 ?
O4 Er1 O4 25.1(17) . 2_655 ?
O2 P1 C10 114.5(6) . 2_655 ?
O2 P1 C10 114.5(6) . 3_665 ?
O2 P1 C10 114.5(6) . . ?
O2 P1 C10' 90(4) . 2_655 ?
O2 P1 C10' 90.4(19) . . ?
O2 P1 C10' 90(4) . 3_665 ?
C10 P1 C10 104.0(7) . 3_665 ?
C10 P1 C10 104.0(7) . 2_655 ?
C10 P1 C10 104.0(7) 3_665 2_655 ?
C10' P1 C10' 120(3) . 2_655 ?
C10' P1 C10' 120(3) . 3_665 ?
C10' P1 C10' 119.99(11) 3_665 2_655 ?
O3 P2 C16' 117(2) . 3_665 ?
O3 P2 C16' 117(2) . 2_655 ?
O3 P2 C16' 116.7(12) . . ?
C16' P2 C16' 101(3) 3_665 2_655 ?
C16' P2 C16' 101(3) 2_655 . ?
C16' P2 C16' 101(2) 3_665 . ?
O4 P2 O4 38(3) . 2_655 ?
O4 P2 O4 38(3) 3_665 2_655 ?
O4 P2 O4 38(3) . 3_665 ?
O4 P2 C16 84.1(19) . 3_665 ?
O4 P2 C16 84(2) 3_665 2_655 ?
O4 P2 C16 122(2) 2_655 2_655 ?
O4 P2 C16 103(2) . 2_655 ?
O4 P2 C16 122(2) . . ?
O4 P2 C16 84.1(19) 2_655 . ?
O4 P2 C16 122(2) 3_665 3_665 ?
O4 P2 C16 103(2) 2_655 3_665 ?
O4 P2 C16 103(2) 3_665 . ?
C16 P2 C16 114.7(7) 2_655 . ?
C16 P2 C16 114.7(7) 3_665 . ?
C16 P2 C16 114.7(7) 3_665 2_655 ?
C1 O1 Er1 170.7(11) . . ?
P1 O2 Er1 180.0 . . ?
O1 C1 C8 107.9(13) . . ?
O1 C1 C9 108.0(13) . . ?
O1 C1 C2' 110.3(13) . . ?
O1 C1 C2 112.8(17) . . ?
C8 C1 C9 111.3(15) . . ?
C8 C1 C2' 105.6(14) . . ?
C8 C1 C2 117(2) . . ?
C9 C1 C2' 113.6(14) . . ?
C9 C1 C2 99(2) . . ?
F1 C8 C1 111.4(14) . . ?
F2 C8 F1 104.6(14) . . ?
F2 C8 F3 107.3(14) . . ?
F2 C8 C1 114.0(15) . . ?
F3 C8 F1 103.6(13) . . ?
F3 C8 C1 115.0(14) . . ?
F4 C9 F6 104.5(15) . . ?
F4 C9 C1 112.4(15) . . ?
F5 C9 F4 109.0(14) . . ?
F5 C9 F6 105.4(15) . . ?
F5 C9 C1 114.9(15) . . ?
F6 C9 C1 109.8(15) . . ?
P2 O3 Er1 180.0 . . ?
C3 C2' C1 120.0(13) . . ?
C3 C2' C7 120.0 . . ?
C7 C2' C1 119.9(12) . . ?
C2' C3 H3 120.0 . . ?
C2' C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2' C7 H7 120.0 . . ?
C6 C7 C2' 120.0 . . ?
C6 C7 H7 120.0 . . ?
C11 C10 P1 116.0(7) . . ?
C11 C10 C15 120.0 . . ?
C15 C10 P1 124.0(7) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16' C21' H21' 120.0 . . ?
C16' C21' C20' 120.0 . . ?
C20' C21' H21' 120.0 . . ?
C21' C16' P2 118.1(19) . . ?
C17' C16' P2 121.8(19) . . ?
C17' C16' C21' 120.0 . . ?
C16' C17' H17' 120.0 . . ?
C16' C17' C18' 120.0 . . ?
C18' C17' H17' 120.0 . . ?
C17' C18' H18' 120.0 . . ?
C19' C18' C17' 120.0 . . ?
C19' C18' H18' 120.0 . . ?
C18' C19' H19' 120.0 . . ?
C18' C19' C20' 120.0 . . ?
C20' C19' H19' 120.0 . . ?
C21' C20' H20' 120.0 . . ?
C19' C20' C21' 120.0 . . ?
C19' C20' H20' 120.0 . . ?
P2 O4 Er1 144(3) . . ?
O4 O4 Er1 77.5(8) 2_655 . ?
O4 O4 Er1 77.5(8) 3_665 . ?
O4 O4 P2 71.1(14) 3_665 . ?
O4 O4 P2 71.1(14) 2_655 . ?
O4 O4 O4 60.00(4) 2_655 3_665 ?
C3' C2 C1 117(2) . . ?
C3' C2 C7' 120.0 . . ?
C7' C2 C1 121(3) . . ?
C2 C3' H3' 120.0 . . ?
C2 C3' C4' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C3' C4' H4' 120.0 . . ?
C5' C4' C3' 120.0 . . ?
C5' C4' H4' 120.0 . . ?
C4' C5' H5' 120.0 . . ?
C4' C5' C6' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
C7' C6' C5' 120.0 . . ?
C7' C6' H6' 120.0 . . ?
C2 C7' H7' 120.0 . . ?
C6' C7' C2 120.0 . . ?
C6' C7' H7' 120.0 . . ?
C10' C15' H15' 120.0 . . ?
C10' C15' C14' 120.0 . . ?
C14' C15' H15' 120.0 . . ?
C15' C10' P1 100(3) . . ?
C15' C10' C11' 120.0 . . ?
C11' C10' P1 136(3) . . ?
C10' C11' H11' 120.0 . . ?
C12' C11' C10' 120.0 . . ?
C12' C11' H11' 120.0 . . ?
C11' C12' H12' 120.0 . . ?
C13' C12' C11' 120.0 . . ?
C13' C12' H12' 120.0 . . ?
C12' C13' H13' 120.0 . . ?
C12' C13' C14' 120.0 . . ?
C14' C13' H13' 120.0 . . ?
C15' C14' H14' 120.0 . . ?
C13' C14' C15' 120.0 . . ?
C13' C14' H14' 120.0 . . ?
C17 C16 P2 115.8(14) . . ?
C17 C16 C21 120.0 . . ?
C21 C16 P2 123.2(14) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?

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
_geom_torsion_publ_flag
P1 C10 C11 C12 -179.2(10) . . . . ?
P1 C10 C15 C14 179.2(10) . . . . ?
P1 C10' C11' C12' -151(5) . . . . ?
P2 C16' C17' C18' 176(2) . . . . ?
P2 C16 C17 C18 -168.9(16) . . . . ?
P2 C16 C21 C20 168.1(17) . . . . ?
O1 C1 C8 F1 54.7(18) . . . . ?
O1 C1 C8 F2 -63.4(17) . . . . ?
O1 C1 C8 F3 172.2(13) . . . . ?
O1 C1 C9 F4 -52(2) . . . . ?
O1 C1 C9 F5 -177.6(14) . . . . ?
O1 C1 C9 F6 63.8(16) . . . . ?
O1 C1 C2' C3 -3(2) . . . . ?
O1 C1 C2' C7 -178.2(16) . . . . ?
O1 C1 C2 C3' -14(4) . . . . ?
O1 C1 C2 C7' 149(3) . . . . ?
O2 P1 C10 C11 -25.9(8) . . . . ?
O2 P1 C10 C15 154.9(7) . . . . ?
O2 P1 C10' C15' 166(2) . . . . ?
O2 P1 C10' C11' -40(4) . . . . ?
C1 C2' C3 C4 -175.3(18) . . . . ?
C1 C2' C7 C6 175.3(18) . . . . ?
C1 C2 C3' C4' 164(3) . . . . ?
C1 C2 C7' C6' -163(3) . . . . ?
C8 C1 C9 F4 66.2(18) . . . . ?
C8 C1 C9 F5 -59.3(19) . . . . ?
C8 C1 C9 F6 -178.0(12) . . . . ?
C8 C1 C2' C3 -119.2(17) . . . . ?
C8 C1 C2' C7 65.5(18) . . . . ?
C8 C1 C2 C3' -141(3) . . . . ?
C8 C1 C2 C7' 23(3) . . . . ?
C9 C1 C8 F1 -63.6(16) . . . . ?
C9 C1 C8 F2 178.3(12) . . . . ?
C9 C1 C8 F3 53.9(18) . . . . ?
C9 C1 C2' C3 118.5(18) . . . . ?
C9 C1 C2' C7 -57(2) . . . . ?
C9 C1 C2 C3' 100(3) . . . . ?
C9 C1 C2 C7' -97(3) . . . . ?
O3 P2 C16' C21' 130.5(14) . . . . ?
O3 P2 C16' C17' -46(2) . . . . ?
C2' C1 C8 F1 172.6(13) . . . . ?
C2' C1 C8 F2 54.6(17) . . . . ?
C2' C1 C8 F3 -69.9(18) . . . . ?
C2' C1 C9 F4 -174.7(14) . . . . ?
C2' C1 C9 F5 60(2) . . . . ?
C2' C1 C9 F6 -58.9(17) . . . . ?
C2' C3 C4 C5 0.0 . . . . ?
C3 C2' C7 C6 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2' 0.0 . . . . ?
C7 C2' C3 C4 0.0 . . . . ?
C10 P1 C10 C11 99.8(11) 2_655 . . . ?
C10 P1 C10 C11 -151.6(8) 3_665 . . . ?
C10 P1 C10 C15 29.3(11) 3_665 . . . ?
C10 P1 C10 C15 -79.4(7) 2_655 . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C21' C16' C17' C18' 0.0 . . . . ?
C16' P2 C16' C21' 3(3) 2_655 . . . ?
C16' P2 C16' C21' -101.6(16) 3_665 . . . ?
C16' P2 C16' C17' -173(2) 2_655 . . . ?
C16' P2 C16' C17' 82(4) 3_665 . . . ?
C16' C21' C20' C19' 0.0 . . . . ?
C16' C17' C18' C19' 0.0 . . . . ?
C17' C18' C19' C20' 0.0 . . . . ?
C18' C19' C20' C21' 0.0 . . . . ?
C20' C21' C16' P2 -176(2) . . . . ?
C20' C21' C16' C17' 0.0 . . . . ?
O4 P2 O4 Er1 31.9(3) 3_665 . . . ?
O4 P2 O4 Er1 -31.9(3) 2_655 . . . ?
O4 P2 O4 O4 63.8(6) 3_665 . . 2_655 ?
O4 P2 O4 O4 -63.8(6) 2_655 . . 3_665 ?
O4 P2 C16 C17 -32(2) 2_655 . . . ?
O4 P2 C16 C17 -64(2) 3_665 . . . ?
O4 P2 C16 C17 -28(3) . . . . ?
O4 P2 C16 C21 160(2) 2_655 . . . ?
O4 P2 C16 C21 163(2) . . . . ?
O4 P2 C16 C21 127(2) 3_665 . . . ?
C2 C1 C8 F1 -177(2) . . . . ?
C2 C1 C8 F2 65(2) . . . . ?
C2 C1 C8 F3 -59(3) . . . . ?
C2 C1 C9 F4 -169.7(19) . . . . ?
C2 C1 C9 F5 65(2) . . . . ?
C2 C1 C9 F6 -54(2) . . . . ?
C2 C3' C4' C5' 0.0 . . . . ?
C3' C2 C7' C6' 0.0 . . . . ?
C3' C4' C5' C6' 0.0 . . . . ?
C4' C5' C6' C7' 0.0 . . . . ?
C5' C6' C7' C2 0.0 . . . . ?
C7' C2 C3' C4' 0.0 . . . . ?
C15' C10' C11' C12' 0.0 . . . . ?
C10' P1 C10' C15' -104(5) 2_655 . . . ?
C10' P1 C10' C15' 75(6) 3_665 . . . ?
C10' P1 C10' C11' -130(4) 3_665 . . . ?
C10' P1 C10' C11' 51(8) 2_655 . . . ?
C10' C15' C14' C13' 0.0 . . . . ?
C10' C11' C12' C13' 0.0 . . . . ?
C11' C12' C13' C14' 0.0 . . . . ?
C12' C13' C14' C15' 0.0 . . . . ?
C14' C15' C10' P1 160(3) . . . . ?
C14' C15' C10' C11' 0.0 . . . . ?
C16 P2 O4 Er1 -153(5) 3_665 . . . ?
C16 P2 O4 Er1 93(5) 2_655 . . . ?
C16 P2 O4 Er1 -37(6) . . . . ?
C16 P2 O4 O4 -121(5) 3_665 . . 2_655 ?
C16 P2 O4 O4 125(5) 2_655 . . 2_655 ?
C16 P2 O4 O4 61(5) 2_655 . . 3_665 ?
C16 P2 O4 O4 -69(6) . . . 3_665 ?
C16 P2 O4 O4 -5(6) . . . 2_655 ?
C16 P2 O4 O4 175(5) 3_665 . . 3_665 ?
C16 P2 C16 C17 70(2) 3_665 . . . ?
C16 P2 C16 C17 -154.0(14) 2_655 . . . ?
C16 P2 C16 C21 -98.3(14) 3_665 . . . ?
C16 P2 C16 C21 37(2) 2_655 . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C21 C16 C17 C18 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2175265'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2022-05-27 deposited with the CCDC.	2022-09-14 downloaded from the CCDC.
;
_audit_creation_date             2022-05-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H46 Cl3 Er F6 O5'
_chemical_formula_sum            'C50 H46 Cl3 Er F6 O5'
_chemical_formula_weight         1114.48
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.7102(3)
_cell_length_b                   15.8031(3)
_cell_length_c                   18.5149(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.7490(10)
_cell_angle_gamma                90
_cell_volume                     4591.40(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.10
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.530
_exptl_absorpt_coefficient_mu    2.074
_exptl_absorpt_correction_T_max  0.1561
_exptl_absorpt_correction_T_min  0.0895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1192 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.5734.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52446
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.829
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8557
_reflns_number_total             10022
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         10022
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+5.0114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0586
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl3'-C42 \\sim Cl3-C42
 with sigma of 0.02
 F5-C42 \\sim F6'-C42
 with sigma of 0.02
 F5'-C42 \\sim F6-C42
 with sigma of 0.02
 C6S-C7S \\sim C7S'-C6S'
 with sigma of 0.02
 C7S-C8S \\sim C7S'-C8S
 with sigma of 0.02
 C6S-C5S \\sim C6S'-C5S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl3') = Uanis(Cl3)
Uanis(F6') = Uanis(F5)
Uanis(F5') = Uanis(F6)
Uanis(C6S') = Uanis(C6S)
Uanis(C7S) = Uanis(C7S')
4. Others
 Sof(Cl3)=Sof(F5)=Sof(F6)=1-FVAR(1)
 Sof(Cl3')=Sof(F5')=Sof(F6')=FVAR(1)
 Sof(H5SC)=Sof(H5SD)=Sof(H8SC)=Sof(H8SD)=Sof(C6S')=Sof(H6SC)=Sof(H6SD)=
 Sof(C7S')=Sof(H7SC)=Sof(H7SD)=1-FVAR(2)
 Sof(H5SA)=Sof(H5SB)=Sof(H8SA)=Sof(H8SB)=Sof(C6S)=Sof(H6SB)=Sof(H6SA)=Sof(C7S)=
 Sof(H7SA)=Sof(H7SB)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,
 H5SB), C5S(H5SC,H5SD), C8S(H8SA,H8SB), C8S(H8SC,H8SD), C6S(H6SB,H6SA),
 C7S(H7SA,H7SB), C6S'(H6SC,H6SD), C7S'(H7SC,H7SD)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.49618(2) 0.73372(2) 0.80939(2) 0.01588(4) Uani 1 1 d . . . . .
Cl1 Cl 0.41253(5) 0.72757(5) 1.00342(5) 0.04314(19) Uani 1 1 d . . . . .
Cl2 Cl 0.41534(4) 0.55549(4) 0.67029(4) 0.02798(15) Uani 1 1 d . . . . .
F1 F 0.48899(10) 0.59051(11) 0.98522(9) 0.0353(4) Uani 1 1 d . . . . .
F2 F 0.36795(11) 0.57751(11) 1.03275(9) 0.0348(4) Uani 1 1 d . . . . .
F3 F 0.32573(9) 0.68700(10) 0.65101(9) 0.0280(4) Uani 1 1 d . . . . .
F4 F 0.36695(10) 0.62861(10) 0.55393(8) 0.0296(4) Uani 1 1 d . . . . .
O1 O 0.41762(11) 0.64801(12) 0.85747(10) 0.0258(4) Uani 1 1 d . . . . .
O1S O 0.60697(11) 0.63141(11) 0.81441(10) 0.0218(4) Uani 1 1 d . . . . .
O2 O 0.48575(11) 0.73072(11) 0.69752(9) 0.0203(4) Uani 1 1 d . . . . .
O2S O 0.39264(11) 0.84135(12) 0.81096(10) 0.0256(4) Uani 1 1 d . . . . .
O3 O 0.58561(11) 0.81705(11) 0.85707(9) 0.0220(4) Uani 1 1 d . . . . .
C1 C 0.36755(17) 0.60299(18) 0.90333(14) 0.0235(6) Uani 1 1 d . . . . .
C1S C 0.63297(18) 0.57061(18) 0.76029(15) 0.0278(6) Uani 1 1 d . . . . .
H1SA H 0.6699 0.5981 0.7253 0.033 Uiso 1 1 calc R U . . .
H1SB H 0.5825 0.5466 0.7335 0.033 Uiso 1 1 calc R U . . .
C2 C 0.27478(17) 0.63180(17) 0.89458(15) 0.0258(6) Uani 1 1 d . . . . .
C2S C 0.68119(18) 0.50238(19) 0.80198(15) 0.0281(6) Uani 1 1 d . . . . .
H2SA H 0.7235 0.4745 0.7720 0.034 Uiso 1 1 calc R U . . .
H2SB H 0.6421 0.4591 0.8203 0.034 Uiso 1 1 calc R U . . .
C3 C 0.24015(19) 0.6320(2) 0.82398(17) 0.0341(7) Uani 1 1 d . . . . .
H3 H 0.2743 0.6154 0.7855 0.041 Uiso 1 1 calc R U . . .
C3S C 0.72442(17) 0.55263(18) 0.86361(15) 0.0262(6) Uani 1 1 d . . . . .
H3SA H 0.7417 0.5155 0.9048 0.031 Uiso 1 1 calc R U . . .
H3SB H 0.7750 0.5834 0.8474 0.031 Uiso 1 1 calc R U . . .
C4 C 0.1559(2) 0.6563(2) 0.80927(18) 0.0399(8) Uani 1 1 d . . . . .
H4 H 0.1325 0.6558 0.7610 0.048 Uiso 1 1 calc R U . . .
C4S C 0.65444(18) 0.61311(18) 0.88315(15) 0.0269(6) Uani 1 1 d . . . . .
H4SA H 0.6168 0.5867 0.9181 0.032 Uiso 1 1 calc R U . . .
H4SB H 0.6789 0.6656 0.9047 0.032 Uiso 1 1 calc R U . . .
C5 C 0.10612(19) 0.6812(2) 0.86548(19) 0.0387(8) Uani 1 1 d . . . . .
H5 H 0.0490 0.6990 0.8557 0.046 Uiso 1 1 calc R U . . .
C5S C 0.31130(18) 0.8349(2) 0.76955(18) 0.0362(7) Uani 1 1 d D . . . .
H5SA H 0.2920 0.7753 0.7669 0.043 Uiso 0.706(6) 1 calc R U P A 1
H5SB H 0.3168 0.8564 0.7198 0.043 Uiso 0.706(6) 1 calc R U P A 1
H5SC H 0.2702 0.7991 0.7946 0.043 Uiso 0.294(6) 1 calc R U P A 2
H5SD H 0.3187 0.8122 0.7204 0.043 Uiso 0.294(6) 1 calc R U P A 2
C6 C 0.1399(2) 0.6801(2) 0.93559(18) 0.0378(8) Uani 1 1 d . . . . .
H6 H 0.1057 0.6967 0.9741 0.045 Uiso 1 1 calc R U . . .
C7 C 0.22372(18) 0.65490(19) 0.95033(17) 0.0318(7) Uani 1 1 d . . . . .
H7 H 0.2461 0.6535 0.9989 0.038 Uiso 1 1 calc R U . . .
C8 C 0.37216(17) 0.50708(18) 0.89000(14) 0.0242(6) Uani 1 1 d . . . . .
C8S C 0.38795(19) 0.9120(2) 0.86077(17) 0.0357(7) Uani 1 1 d D . . . .
H8SA H 0.4361 0.9515 0.8549 0.043 Uiso 0.706(6) 1 calc R U P A 1
H8SB H 0.3896 0.8918 0.9114 0.043 Uiso 0.706(6) 1 calc R U P A 1
H8SC H 0.4440 0.9405 0.8665 0.043 Uiso 0.294(6) 1 calc R U P A 2
H8SD H 0.3716 0.8919 0.9088 0.043 Uiso 0.294(6) 1 calc R U P A 2
C9 C 0.30999(18) 0.45283(19) 0.91373(16) 0.0305(6) Uani 1 1 d . . . . .
H9 H 0.2639 0.4751 0.9391 0.037 Uiso 1 1 calc R U . . .
C10 C 0.3143(2) 0.3667(2) 0.90091(19) 0.0400(8) Uani 1 1 d . . . . .
H10 H 0.2712 0.3302 0.9174 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3812(2) 0.3337(2) 0.86415(19) 0.0440(8) Uani 1 1 d . . . . .
H11 H 0.3843 0.2746 0.8552 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4435(2) 0.3871(2) 0.84044(17) 0.0375(7) Uani 1 1 d . . . . .
H12 H 0.4896 0.3646 0.8152 0.045 Uiso 1 1 calc R U . . .
C13 C 0.43908(18) 0.47332(19) 0.85322(15) 0.0290(6) Uani 1 1 d . . . . .
H13 H 0.4822 0.5096 0.8367 0.035 Uiso 1 1 calc R U . . .
C14 C 0.40827(18) 0.61848(19) 0.98048(15) 0.0285(6) Uani 1 1 d . . . . .
C15 C 0.47004(16) 0.71346(16) 0.62524(13) 0.0187(5) Uani 1 1 d . . . . .
C16 C 0.55060(16) 0.67815(16) 0.59139(13) 0.0202(5) Uani 1 1 d . . . . .
C17 C 0.55131(18) 0.61903(18) 0.53556(15) 0.0263(6) Uani 1 1 d . . . . .
H17 H 0.4995 0.5937 0.5180 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6278(2) 0.59690(19) 0.50543(16) 0.0321(7) Uani 1 1 d . . . . .
H18 H 0.6276 0.5568 0.4672 0.038 Uiso 1 1 calc R U . . .
C19 C 0.70340(19) 0.63238(19) 0.53044(16) 0.0316(7) Uani 1 1 d . . . . .
H19 H 0.7552 0.6170 0.5095 0.038 Uiso 1 1 calc R U . . .
C20 C 0.70370(18) 0.69058(19) 0.58624(16) 0.0303(7) Uani 1 1 d . . . . .
H20 H 0.7558 0.7151 0.6041 0.036 Uiso 1 1 calc R U . . .
C21 C 0.62767(17) 0.71291(17) 0.61585(14) 0.0235(6) Uani 1 1 d . . . . .
H21 H 0.6283 0.7532 0.6540 0.028 Uiso 1 1 calc R U . . .
C22 C 0.44318(16) 0.79367(17) 0.58167(14) 0.0212(5) Uani 1 1 d . . . . .
C23 C 0.42503(18) 0.79100(19) 0.50734(15) 0.0285(6) Uani 1 1 d . . . . .
H23 H 0.4264 0.7385 0.4825 0.034 Uiso 1 1 calc R U . . .
C24 C 0.40497(18) 0.8644(2) 0.46941(16) 0.0319(7) Uani 1 1 d . . . . .
H24 H 0.3924 0.8618 0.4188 0.038 Uiso 1 1 calc R U . . .
C25 C 0.40312(18) 0.9415(2) 0.50457(17) 0.0321(7) Uani 1 1 d . . . . .
H25 H 0.3894 0.9917 0.4784 0.039 Uiso 1 1 calc R U . . .
C26 C 0.42149(18) 0.94469(19) 0.57820(17) 0.0307(6) Uani 1 1 d . . . . .
H26 H 0.4207 0.9975 0.6027 0.037 Uiso 1 1 calc R U . . .
C27 C 0.44106(17) 0.87126(17) 0.61681(15) 0.0255(6) Uani 1 1 d . . . . .
H27 H 0.4531 0.8741 0.6675 0.031 Uiso 1 1 calc R U . . .
C28 C 0.39389(17) 0.65068(17) 0.62156(14) 0.0232(6) Uani 1 1 d . . . . .
C29 C 0.64002(17) 0.88083(17) 0.88051(14) 0.0215(5) Uani 1 1 d . . . . .
C30 C 0.60978(17) 0.96577(18) 0.84661(16) 0.0265(6) Uani 1 1 d . . . . .
C31 C 0.59355(18) 0.9654(2) 0.77266(16) 0.0323(7) Uani 1 1 d . . . . .
H31 H 0.6038 0.9154 0.7459 0.039 Uiso 1 1 calc R U . . .
C32 C 0.5625(2) 1.0369(2) 0.7367(2) 0.0436(9) Uani 1 1 d . . . . .
H32 H 0.5518 1.0360 0.6858 0.052 Uiso 1 1 calc R U . . .
C33 C 0.5473(2) 1.1097(2) 0.7756(3) 0.0555(11) Uani 1 1 d . . . . .
H33 H 0.5245 1.1584 0.7516 0.067 Uiso 1 1 calc R U . . .
C34 C 0.5648(3) 1.1113(2) 0.8479(3) 0.0652(13) Uani 1 1 d . . . . .
H34 H 0.5558 1.1619 0.8743 0.078 Uiso 1 1 calc R U . . .
C35 C 0.5958(2) 1.0402(2) 0.8838(2) 0.0475(9) Uani 1 1 d . . . . .
H35 H 0.6077 1.0423 0.9346 0.057 Uiso 1 1 calc R U . . .
C36 C 0.73229(17) 0.86504(17) 0.85913(14) 0.0224(6) Uani 1 1 d . . . . .
C37 C 0.74995(18) 0.7965(2) 0.81598(16) 0.0300(6) Uani 1 1 d . . . . .
H37 H 0.7052 0.7594 0.8003 0.036 Uiso 1 1 calc R U . . .
C38 C 0.8320(2) 0.7812(2) 0.79535(19) 0.0419(8) Uani 1 1 d . . . . .
H38 H 0.8430 0.7344 0.7649 0.050 Uiso 1 1 calc R U . . .
C39 C 0.8983(2) 0.8336(2) 0.8188(2) 0.0441(9) Uani 1 1 d . . . . .
H39 H 0.9550 0.8221 0.8059 0.053 Uiso 1 1 calc R U . . .
C40 C 0.88104(19) 0.9025(2) 0.86112(19) 0.0407(8) Uani 1 1 d . . . . .
H40 H 0.9262 0.9389 0.8773 0.049 Uiso 1 1 calc R U . . .
C41 C 0.79886(18) 0.91945(19) 0.88031(16) 0.0297(6) Uani 1 1 d . . . . .
H41 H 0.7876 0.9684 0.9081 0.036 Uiso 1 1 calc R U . . .
C42 C 0.6390(2) 0.8813(2) 0.96374(16) 0.0423(9) Uani 1 1 d D . . . .
Cl3' Cl 0.55264(11) 0.88710(12) 1.00788(10) 0.0289(2) Uani 0.493(3) 1 d D . P B
1
F5' F 0.6747(4) 0.9516(4) 0.9946(4) 0.0280(10) Uani 0.493(3) 1 d D . P B 1
F6' F 0.6847(3) 0.7978(2) 0.9882(2) 0.0233(6) Uani 0.493(3) 1 d D . P B 1
C6S C 0.2500(3) 0.8875(4) 0.8089(3) 0.0494(14) Uani 0.706(6) 1 d D . P A 1
H6SB H 0.2053 0.9113 0.7753 0.059 Uiso 0.706(6) 1 calc R U P A 1
H6SA H 0.2225 0.8540 0.8466 0.059 Uiso 0.706(6) 1 calc R U P A 1
C7S C 0.3042(4) 0.9550(4) 0.8415(4) 0.0347(16) Uani 0.706(6) 1 d D . P A 1
H7SA H 0.2788 0.9783 0.8852 0.042 Uiso 0.706(6) 1 calc R U P A 1
H7SB H 0.3119 1.0015 0.8066 0.042 Uiso 0.706(6) 1 calc R U P A 1
Cl3 Cl 0.65441(12) 0.79429(11) 1.00452(10) 0.0289(2) Uani 0.507(3) 1 d D . P B
2
F5 F 0.5440(2) 0.9065(2) 0.9786(2) 0.0233(6) Uani 0.507(3) 1 d D . P B 2
F6 F 0.7037(3) 0.9328(4) 0.9961(4) 0.0280(10) Uani 0.507(3) 1 d D . P B 2
C6S' C 0.2830(7) 0.9298(8) 0.7673(7) 0.0494(14) Uani 0.294(6) 1 d D . P A 2
H6SC H 0.3010 0.9570 0.7223 0.059 Uiso 0.294(6) 1 calc R U P A 2
H6SD H 0.2202 0.9340 0.7686 0.059 Uiso 0.294(6) 1 calc R U P A 2
C7S' C 0.3232(10) 0.9715(11) 0.8301(9) 0.0347(16) Uani 0.294(6) 1 d D . P A 2
H7SC H 0.2804 0.9843 0.8661 0.042 Uiso 0.294(6) 1 calc R U P A 2
H7SD H 0.3503 1.0250 0.8158 0.042 Uiso 0.294(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.0630(18) . ?
Er1 O1S 2.3742(17) . ?
Er1 O2 2.0705(17) . ?
Er1 O2S 2.3546(18) . ?
Er1 O3 2.0899(17) . ?
Cl1 C14 1.776(3) . ?
Cl2 C28 1.778(3) . ?
F1 C14 1.342(3) . ?
F2 C14 1.347(3) . ?
F3 C28 1.353(3) . ?
F4 C28 1.348(3) . ?
O1 C1 1.382(3) . ?
O1S C1S 1.461(3) . ?
O1S C4S 1.473(3) . ?
O2 C15 1.376(3) . ?
O2S C5S 1.462(3) . ?
O2S C8S 1.453(3) . ?
O3 C29 1.378(3) . ?
C1 C2 1.528(4) . ?
C1 C8 1.538(4) . ?
C1 C14 1.556(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.509(4) . ?
C2 C3 1.392(4) . ?
C2 C7 1.386(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.523(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(4) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.514(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(5) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5 H5 0.9500 . ?
C5 C6 1.379(5) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S H5SC 0.9900 . ?
C5S H5SD 0.9900 . ?
C5S C6S 1.489(5) . ?
C5S C6S' 1.565(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(4) . ?
C8 C13 1.386(4) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S H8SC 0.9900 . ?
C8S H8SD 0.9900 . ?
C8S C7S 1.508(6) . ?
C8S C7S' 1.478(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9500 . ?
C15 C16 1.543(3) . ?
C15 C22 1.550(4) . ?
C15 C28 1.553(4) . ?
C16 C17 1.394(4) . ?
C16 C21 1.386(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(4) . ?
C22 C27 1.389(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(4) . ?
C27 H27 0.9500 . ?
C29 C30 1.547(4) . ?
C29 C36 1.541(4) . ?
C29 C42 1.542(4) . ?
C30 C31 1.381(4) . ?
C30 C35 1.386(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.354(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(4) . ?
C36 C41 1.396(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.376(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(4) . ?
C41 H41 0.9500 . ?
C42 Cl3' 1.620(4) . ?
C42 F5' 1.357(7) . ?
C42 F6' 1.559(5) . ?
C42 Cl3 1.582(4) . ?
C42 F5 1.582(5) . ?
C42 F6 1.413(7) . ?
C6S H6SB 0.9900 . ?
C6S H6SA 0.9900 . ?
C6S C7S 1.476(7) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C6S' H6SC 0.9900 . ?
C6S' H6SD 0.9900 . ?
C6S' C7S' 1.454(15) . ?
C7S' H7SC 0.9900 . ?
C7S' H7SD 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O1S 89.35(7) . . ?
O1 Er1 O2 113.35(7) . . ?
O1 Er1 O2S 92.35(7) . . ?
O1 Er1 O3 129.45(7) . . ?
O2 Er1 O1S 92.65(6) . . ?
O2 Er1 O2S 90.42(7) . . ?
O2 Er1 O3 117.15(7) . . ?
O2S Er1 O1S 175.58(6) . . ?
O3 Er1 O1S 86.32(7) . . ?
O3 Er1 O2S 89.45(7) . . ?
C1 O1 Er1 166.66(18) . . ?
C1S O1S Er1 130.52(15) . . ?
C1S O1S C4S 108.48(19) . . ?
C4S O1S Er1 120.50(15) . . ?
C15 O2 Er1 168.27(16) . . ?
C5S O2S Er1 122.02(16) . . ?
C8S O2S Er1 128.27(16) . . ?
C8S O2S C5S 108.5(2) . . ?
C29 O3 Er1 171.12(17) . . ?
O1 C1 C2 110.5(2) . . ?
O1 C1 C8 112.1(2) . . ?
O1 C1 C14 105.2(2) . . ?
C2 C1 C8 109.2(2) . . ?
C2 C1 C14 113.5(2) . . ?
C8 C1 C14 106.4(2) . . ?
O1S C1S H1SA 110.6 . . ?
O1S C1S H1SB 110.6 . . ?
O1S C1S C2S 105.6(2) . . ?
H1SA C1S H1SB 108.7 . . ?
C2S C1S H1SA 110.6 . . ?
C2S C1S H1SB 110.6 . . ?
C3 C2 C1 115.4(2) . . ?
C7 C2 C1 125.6(3) . . ?
C7 C2 C3 119.0(3) . . ?
C1S C2S H2SA 111.4 . . ?
C1S C2S H2SB 111.4 . . ?
C1S C2S C3S 101.9(2) . . ?
H2SA C2S H2SB 109.3 . . ?
C3S C2S H2SA 111.4 . . ?
C3S C2S H2SB 111.4 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2S C3S H3SA 111.4 . . ?
C2S C3S H3SB 111.4 . . ?
H3SA C3S H3SB 109.3 . . ?
C4S C3S C2S 101.9(2) . . ?
C4S C3S H3SA 111.4 . . ?
C4S C3S H3SB 111.4 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
O1S C4S C3S 105.1(2) . . ?
O1S C4S H4SA 110.7 . . ?
O1S C4S H4SB 110.7 . . ?
C3S C4S H4SA 110.7 . . ?
C3S C4S H4SB 110.7 . . ?
H4SA C4S H4SB 108.8 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
O2S C5S H5SA 110.6 . . ?
O2S C5S H5SB 110.6 . . ?
O2S C5S H5SC 111.6 . . ?
O2S C5S H5SD 111.6 . . ?
O2S C5S C6S 105.9(3) . . ?
O2S C5S C6S' 100.8(5) . . ?
H5SA C5S H5SB 108.7 . . ?
H5SC C5S H5SD 109.4 . . ?
C6S C5S H5SA 110.6 . . ?
C6S C5S H5SB 110.6 . . ?
C6S' C5S H5SC 111.6 . . ?
C6S' C5S H5SD 111.6 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 120.4(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C1 121.3(3) . . ?
C13 C8 C1 120.0(2) . . ?
C13 C8 C9 118.7(3) . . ?
O2S C8S H8SA 110.6 . . ?
O2S C8S H8SB 110.6 . . ?
O2S C8S H8SC 110.2 . . ?
O2S C8S H8SD 110.2 . . ?
O2S C8S C7S 105.5(3) . . ?
O2S C8S C7S' 107.5(7) . . ?
H8SA C8S H8SB 108.8 . . ?
H8SC C8S H8SD 108.5 . . ?
C7S C8S H8SA 110.6 . . ?
C7S C8S H8SB 110.6 . . ?
C7S' C8S H8SC 110.2 . . ?
C7S' C8S H8SD 110.2 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.5(3) . . ?
C12 C13 H13 119.7 . . ?
F1 C14 Cl1 106.23(19) . . ?
F1 C14 F2 105.7(2) . . ?
F1 C14 C1 110.7(2) . . ?
F2 C14 Cl1 107.96(19) . . ?
F2 C14 C1 113.4(2) . . ?
C1 C14 Cl1 112.4(2) . . ?
O2 C15 C16 110.7(2) . . ?
O2 C15 C22 112.1(2) . . ?
O2 C15 C28 105.7(2) . . ?
C16 C15 C22 107.0(2) . . ?
C16 C15 C28 113.3(2) . . ?
C22 C15 C28 108.0(2) . . ?
C17 C16 C15 125.4(2) . . ?
C21 C16 C15 116.4(2) . . ?
C21 C16 C17 118.0(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C16 C21 H21 119.1 . . ?
C20 C21 C16 121.8(3) . . ?
C20 C21 H21 119.1 . . ?
C23 C22 C15 121.8(2) . . ?
C27 C22 C15 119.3(2) . . ?
C27 C22 C23 118.8(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.5(3) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 120.4(3) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
F3 C28 Cl2 106.79(18) . . ?
F3 C28 C15 109.5(2) . . ?
F4 C28 Cl2 107.21(18) . . ?
F4 C28 F3 105.4(2) . . ?
F4 C28 C15 114.4(2) . . ?
C15 C28 Cl2 113.04(18) . . ?
O3 C29 C30 109.5(2) . . ?
O3 C29 C36 112.2(2) . . ?
O3 C29 C42 106.4(2) . . ?
C36 C29 C30 108.1(2) . . ?
C36 C29 C42 108.2(2) . . ?
C42 C29 C30 112.5(2) . . ?
C31 C30 C29 115.9(3) . . ?
C31 C30 C35 118.1(3) . . ?
C35 C30 C29 126.0(3) . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.7(4) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.8(4) . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C29 119.5(2) . . ?
C37 C36 C41 118.5(3) . . ?
C41 C36 C29 122.0(3) . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.1(3) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(3) . . ?
C41 C40 H40 119.6 . . ?
C36 C41 H41 119.8 . . ?
C40 C41 C36 120.3(3) . . ?
C40 C41 H41 119.8 . . ?
C29 C42 Cl3' 123.6(3) . . ?
C29 C42 F6' 105.0(3) . . ?
C29 C42 Cl3 117.6(2) . . ?
C29 C42 F5 103.3(3) . . ?
F5' C42 C29 113.7(4) . . ?
F5' C42 Cl3' 94.6(3) . . ?
F5' C42 F6' 113.3(3) . . ?
F6' C42 Cl3' 106.6(2) . . ?
F5 C42 Cl3 105.1(2) . . ?
F6 C42 C29 112.6(4) . . ?
F6 C42 Cl3 102.0(3) . . ?
F6 C42 F5 116.6(3) . . ?
C5S C6S H6SB 111.1 . . ?
C5S C6S H6SA 111.1 . . ?
H6SB C6S H6SA 109.1 . . ?
C7S C6S C5S 103.3(4) . . ?
C7S C6S H6SB 111.1 . . ?
C7S C6S H6SA 111.1 . . ?
C8S C7S H7SA 110.8 . . ?
C8S C7S H7SB 110.8 . . ?
C6S C7S C8S 104.5(4) . . ?
C6S C7S H7SA 110.8 . . ?
C6S C7S H7SB 110.8 . . ?
H7SA C7S H7SB 108.9 . . ?
C5S C6S' H6SC 110.2 . . ?
C5S C6S' H6SD 110.2 . . ?
H6SC C6S' H6SD 108.5 . . ?
C7S' C6S' C5S 107.5(10) . . ?
C7S' C6S' H6SC 110.2 . . ?
C7S' C6S' H6SD 110.2 . . ?
C8S C7S' H7SC 110.4 . . ?
C8S C7S' H7SD 110.4 . . ?
C6S' C7S' C8S 106.5(12) . . ?
C6S' C7S' H7SC 110.4 . . ?
C6S' C7S' H7SD 110.4 . . ?
H7SC C7S' H7SD 108.6 . . ?

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
_geom_torsion_publ_flag
Er1 O1 C1 C2 91.6(8) . . . . ?
Er1 O1 C1 C8 -146.4(7) . . . . ?
Er1 O1 C1 C14 -31.2(9) . . . . ?
Er1 O1S C1S C2S -158.46(17) . . . . ?
Er1 O1S C4S C3S -174.33(16) . . . . ?
Er1 O2 C15 C16 -102.3(8) . . . . ?
Er1 O2 C15 C22 138.3(7) . . . . ?
Er1 O2 C15 C28 20.8(9) . . . . ?
Er1 O2S C5S C6S 153.1(3) . . . . ?
Er1 O2S C5S C6S' -161.2(5) . . . . ?
Er1 O2S C8S C7S -174.1(3) . . . . ?
Er1 O2S C8S C7S' 167.8(8) . . . . ?
O1 C1 C2 C3 52.1(3) . . . . ?
O1 C1 C2 C7 -129.6(3) . . . . ?
O1 C1 C8 C9 -160.8(3) . . . . ?
O1 C1 C8 C13 18.8(3) . . . . ?
O1 C1 C14 Cl1 58.3(3) . . . . ?
O1 C1 C14 F1 -60.3(3) . . . . ?
O1 C1 C14 F2 -178.9(2) . . . . ?
O1S C1S C2S C3S -33.8(3) . . . . ?
O2 C15 C16 C17 147.3(2) . . . . ?
O2 C15 C16 C21 -37.2(3) . . . . ?
O2 C15 C22 C23 179.3(2) . . . . ?
O2 C15 C22 C27 2.5(3) . . . . ?
O2 C15 C28 Cl2 -59.3(2) . . . . ?
O2 C15 C28 F3 59.7(3) . . . . ?
O2 C15 C28 F4 177.7(2) . . . . ?
O2S C5S C6S C7S 31.2(5) . . . . ?
O2S C5S C6S' C7S' -25.9(11) . . . . ?
O2S C8S C7S C6S 26.3(5) . . . . ?
O2S C8S C7S' C6S' 7.1(14) . . . . ?
O3 C29 C30 C31 -50.1(3) . . . . ?
O3 C29 C30 C35 128.1(3) . . . . ?
O3 C29 C36 C37 5.0(3) . . . . ?
O3 C29 C36 C41 -176.8(2) . . . . ?
O3 C29 C42 Cl3' -53.2(3) . . . . ?
O3 C29 C42 F5' -166.6(3) . . . . ?
O3 C29 C42 F6' 69.1(3) . . . . ?
O3 C29 C42 Cl3 50.7(3) . . . . ?
O3 C29 C42 F5 -64.5(3) . . . . ?
O3 C29 C42 F6 168.9(3) . . . . ?
C1 C2 C3 C4 179.4(3) . . . . ?
C1 C2 C7 C6 180.0(3) . . . . ?
C1 C8 C9 C10 179.4(3) . . . . ?
C1 C8 C13 C12 -179.5(3) . . . . ?
C1S O1S C4S C3S 12.9(3) . . . . ?
C1S C2S C3S C4S 40.9(3) . . . . ?
C2 C1 C8 C9 -38.1(3) . . . . ?
C2 C1 C8 C13 141.5(3) . . . . ?
C2 C1 C14 Cl1 -62.6(3) . . . . ?
C2 C1 C14 F1 178.8(2) . . . . ?
C2 C1 C14 F2 60.3(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C2S C3S C4S O1S -33.5(3) . . . . ?
C3 C2 C7 C6 -1.8(4) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
C4 C5 C6 C7 0.6(5) . . . . ?
C4S O1S C1S C2S 13.3(3) . . . . ?
C5 C6 C7 C2 1.0(5) . . . . ?
C5S O2S C8S C7S -6.8(4) . . . . ?
C5S O2S C8S C7S' -24.9(8) . . . . ?
C5S C6S C7S C8S -35.1(5) . . . . ?
C5S C6S' C7S' C8S 12.0(15) . . . . ?
C7 C2 C3 C4 1.0(5) . . . . ?
C8 C1 C2 C3 -71.6(3) . . . . ?
C8 C1 C2 C7 106.7(3) . . . . ?
C8 C1 C14 Cl1 177.39(18) . . . . ?
C8 C1 C14 F1 58.8(3) . . . . ?
C8 C1 C14 F2 -59.8(3) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C8S O2S C5S C6S -15.1(4) . . . . ?
C8S O2S C5S C6S' 30.5(6) . . . . ?
C9 C8 C13 C12 0.1(4) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C11 C12 C13 C8 0.1(5) . . . . ?
C13 C8 C9 C10 -0.2(4) . . . . ?
C14 C1 C2 C3 170.0(2) . . . . ?
C14 C1 C2 C7 -11.7(4) . . . . ?
C14 C1 C8 C9 84.7(3) . . . . ?
C14 C1 C8 C13 -95.7(3) . . . . ?
C15 C16 C17 C18 174.8(3) . . . . ?
C15 C16 C21 C20 -175.6(2) . . . . ?
C15 C22 C23 C24 -177.0(2) . . . . ?
C15 C22 C27 C26 176.6(2) . . . . ?
C16 C15 C22 C23 57.8(3) . . . . ?
C16 C15 C22 C27 -119.0(3) . . . . ?
C16 C15 C28 Cl2 62.2(2) . . . . ?
C16 C15 C28 F3 -178.8(2) . . . . ?
C16 C15 C28 F4 -60.9(3) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C17 C16 C21 C20 0.2(4) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C19 C20 C21 C16 0.4(4) . . . . ?
C21 C16 C17 C18 -0.6(4) . . . . ?
C22 C15 C16 C17 -90.3(3) . . . . ?
C22 C15 C16 C21 85.2(3) . . . . ?
C22 C15 C28 Cl2 -179.41(18) . . . . ?
C22 C15 C28 F3 -60.5(3) . . . . ?
C22 C15 C28 F4 57.5(3) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C23 C22 C27 C26 -0.2(4) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C24 C25 C26 C27 -0.4(4) . . . . ?
C25 C26 C27 C22 0.6(4) . . . . ?
C27 C22 C23 C24 -0.2(4) . . . . ?
C28 C15 C16 C17 28.7(3) . . . . ?
C28 C15 C16 C21 -155.9(2) . . . . ?
C28 C15 C22 C23 -64.6(3) . . . . ?
C28 C15 C22 C27 118.6(3) . . . . ?
C29 C30 C31 C32 177.1(3) . . . . ?
C29 C30 C35 C34 -176.9(3) . . . . ?
C29 C36 C37 C38 179.4(3) . . . . ?
C29 C36 C41 C40 178.9(3) . . . . ?
C30 C29 C36 C37 -115.7(3) . . . . ?
C30 C29 C36 C41 62.4(3) . . . . ?
C30 C29 C42 Cl3' 66.7(3) . . . . ?
C30 C29 C42 F5' -46.7(4) . . . . ?
C30 C29 C42 F6' -171.1(3) . . . . ?
C30 C29 C42 Cl3 170.6(2) . . . . ?
C30 C29 C42 F5 55.4(3) . . . . ?
C30 C29 C42 F6 -71.3(4) . . . . ?
C30 C31 C32 C33 -0.3(5) . . . . ?
C31 C30 C35 C34 1.3(5) . . . . ?
C31 C32 C33 C34 1.8(5) . . . . ?
C32 C33 C34 C35 -1.7(6) . . . . ?
C33 C34 C35 C30 0.1(6) . . . . ?
C35 C30 C31 C32 -1.3(4) . . . . ?
C36 C29 C30 C31 72.3(3) . . . . ?
C36 C29 C30 C35 -109.4(3) . . . . ?
C36 C29 C42 Cl3' -174.0(2) . . . . ?
C36 C29 C42 F5' 72.6(4) . . . . ?
C36 C29 C42 F6' -51.7(3) . . . . ?
C36 C29 C42 Cl3 -70.0(3) . . . . ?
C36 C29 C42 F5 174.8(2) . . . . ?
C36 C29 C42 F6 48.1(4) . . . . ?
C36 C37 C38 C39 1.3(5) . . . . ?
C37 C36 C41 C40 -2.9(4) . . . . ?
C37 C38 C39 C40 -2.0(5) . . . . ?
C38 C39 C40 C41 0.2(5) . . . . ?
C39 C40 C41 C36 2.3(4) . . . . ?
C41 C36 C37 C38 1.2(4) . . . . ?
C42 C29 C30 C31 -168.3(2) . . . . ?
C42 C29 C30 C35 10.0(4) . . . . ?
C42 C29 C36 C37 122.1(3) . . . . ?
C42 C29 C36 C41 -59.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2175266'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2022-05-27 deposited with the CCDC.	2022-09-14 downloaded from the CCDC.
;
_vrf_PLAT084_3                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: The best available crystal suffered from twinning. 
;
_vrf_PLAT342_3                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03676 Ang.  
RESPONSE: The best available crystal suffered from twinning. 
;
_audit_creation_date             2022-05-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H27 Er F30 O6'
_chemical_formula_sum            'C51 H27 Er F30 O6'
_chemical_formula_weight         1472.98
_chemical_melting_point          ?
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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.326(4)
_cell_length_b                   19.924(7)
_cell_length_c                   22.015(8)
_cell_angle_alpha                79.645(8)
_cell_angle_beta                 76.492(8)
_cell_angle_gamma                89.899(8)
_cell_volume                     5167(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4342
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.664
_exptl_absorpt_coefficient_mu    1.784
_exptl_absorpt_correction_T_max  0.0237
_exptl_absorpt_correction_T_min  0.0039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1170 before and 0.0820 after correction.
The Ratio of minimum to maximum transmission is 0.2338.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2876
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_av_unetI/netI     0.1365
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45934
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.040
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12301
_reflns_number_total             18185
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         6.435
_refine_diff_density_min         -1.876
_refine_diff_density_rms         0.260
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         18185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1632
_refine_ls_R_factor_gt           0.1258
_refine_ls_restrained_S_all      1.258
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3244
_refine_ls_wR_factor_ref         0.3648
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.792(2)
 0.208(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C1D(H1D), C14A(H14A), C27A(H27A), C27(H27), C14(H14), C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1SA(H1SA,H1SB), C2SA(H2SA,
 H2SB), C3SA(H3SA,H3SB), C4SA(H4SA,H4SB), C5SA(H5SA,H5SB), C6SA(H6SA,H6SB),
 C7SA(H7SA,H7SB), C8SA(H8SA,H8SB), C9SA(H9SA,H9SB), C11S(H11A,H11B), C12S(H12A,
 H12B), C1S(H1SC,H1SD), C2S(H2SC,H2SD), C3S(H3SC,H3SD), C4S(H4SC,H4SD),
 C5S(H5SC,H5SD), C6S(H6SC,H6SD), C7S(H7SC,H7SD), C8S(H8SC,H8SD), C9S(H9SC,H9SD),
  C10S(H10A,H10B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Er2 Er 0.81573(9) 0.23431(5) 0.24525(5) 0.0351(3) Uani 1 1 d . . . . .
F1A F 1.0673(14) 0.1923(7) 0.2819(6) 0.052(4) Uani 1 1 d . . . . .
F2A F 1.2759(13) 0.1875(9) 0.2887(7) 0.060(4) Uani 1 1 d . . . . .
F3A F 1.3332(13) 0.1809(9) 0.4043(8) 0.061(4) Uani 1 1 d . . . . .
F4A F 1.1684(15) 0.1804(9) 0.5102(7) 0.063(4) Uani 1 1 d . . . . .
F5A F 0.9535(14) 0.1862(8) 0.5056(6) 0.052(4) Uani 1 1 d . . . . .
F6A F 0.6967(14) 0.1804(8) 0.5071(7) 0.059(4) Uani 1 1 d . . . . .
F7A F 0.5765(15) 0.0612(9) 0.5612(8) 0.064(4) Uani 1 1 d . . . . .
F8A F 0.6245(16) -0.0537(8) 0.5088(8) 0.068(5) Uani 1 1 d . . . . .
F9A F 0.7919(14) -0.0464(7) 0.4021(7) 0.057(4) Uani 1 1 d . . . . .
F10A F 0.9191(12) 0.0704(7) 0.3504(6) 0.048(3) Uani 1 1 d . . . . .
F11A F 0.7891(12) 0.4409(8) 0.1636(8) 0.054(4) Uani 1 1 d . . . . .
F12A F 0.7936(16) 0.5513(8) 0.0734(8) 0.064(5) Uani 1 1 d . . . . .
F13A F 0.9964(18) 0.6119(8) 0.0051(8) 0.072(5) Uani 1 1 d . . . . .
F14A F 1.1879(15) 0.5602(9) 0.0261(8) 0.065(4) Uani 1 1 d . . . . .
F15A F 1.1843(14) 0.4480(8) 0.1161(7) 0.054(4) Uani 1 1 d . . . . .
F16A F 0.8586(13) 0.4616(9) 0.2676(7) 0.057(4) Uani 1 1 d . . . . .
F17A F 0.8998(15) 0.4966(9) 0.3739(8) 0.065(5) Uani 1 1 d . . . . .
F18A F 1.0780(13) 0.4451(8) 0.4174(6) 0.049(4) Uani 1 1 d . . . . .
F19A F 1.2145(13) 0.3560(8) 0.3551(7) 0.054(4) Uani 1 1 d . . . . .
F20A F 1.1787(13) 0.3289(7) 0.2473(7) 0.046(3) Uani 1 1 d . . . . .
F21A F 1.0233(12) 0.2534(7) 0.0954(6) 0.044(3) Uani 1 1 d . . . . .
F22A F 1.2136(14) 0.3249(8) 0.0567(7) 0.058(4) Uani 1 1 d . . . . .
F23A F 1.4051(15) 0.2750(11) 0.0892(9) 0.076(5) Uani 1 1 d . . . . .
F24A F 1.3991(13) 0.1491(9) 0.1619(8) 0.061(4) Uani 1 1 d . . . . .
F25A F 1.2044(12) 0.0737(7) 0.2028(7) 0.049(3) Uani 1 1 d . . . . .
F26A F 0.9619(15) -0.0229(7) 0.2435(7) 0.058(4) Uani 1 1 d . . . . .
F27A F 0.8897(14) -0.1205(7) 0.1901(7) 0.056(4) Uani 1 1 d . . . . .
F28A F 0.8531(15) -0.0886(8) 0.0713(8) 0.064(4) Uani 1 1 d . . . . .
F29A F 0.8886(16) 0.0427(8) 0.0055(6) 0.058(4) Uani 1 1 d . . . . .
F30A F 0.9630(14) 0.1408(7) 0.0567(6) 0.051(4) Uani 1 1 d . . . . .
O1A O 0.8529(15) 0.2175(9) 0.3360(7) 0.049(4) Uani 1 1 d . . . . .
O1SA O 0.6763(14) 0.1404(9) 0.2823(9) 0.051(4) Uani 1 1 d . . . . .
O2A O 0.9008(15) 0.3280(9) 0.2066(8) 0.044(4) Uani 1 1 d . . . . .
O2SA O 0.6540(13) 0.2942(9) 0.2893(9) 0.047(4) Uani 1 1 d . . . . .
O3A O 0.9069(12) 0.1609(9) 0.1994(8) 0.042(4) Uani 1 1 d . . . . .
O3SA O 0.7262(15) 0.2511(9) 0.1571(7) 0.044(4) Uani 1 1 d . . . . .
C1A C 0.774(2) 0.2752(13) 0.0439(12) 0.047(6) Uani 1 1 d . . . . .
H1AA H 0.8475 0.2560 0.0345 0.056 Uiso 1 1 calc R U . . .
H1AB H 0.7642 0.3069 0.0068 0.056 Uiso 1 1 calc R U . . .
C1B C 0.681(2) 0.2201(15) 0.0681(13) 0.055(7) Uani 1 1 d . . . . .
H1BA H 0.6088 0.2394 0.0668 0.066 Uiso 1 1 calc R U . . .
H1BB H 0.6926 0.1844 0.0428 0.066 Uiso 1 1 calc R U . . .
C1C C 0.756(3) 0.3079(12) 0.1021(13) 0.056(7) Uani 1 1 d . . . . .
H1CA H 0.8232 0.3325 0.1028 0.068 Uiso 1 1 calc R U . . .
H1CB H 0.6959 0.3395 0.1025 0.068 Uiso 1 1 calc R U . . .
C1D C 0.8735(18) 0.1977(12) 0.3920(8) 0.031(5) Uani 1 1 d . . . . .
H1D H 0.8444 0.2323 0.4174 0.037 Uiso 1 1 calc R U . . .
C1SA C 0.697(2) 0.0713(12) 0.2711(12) 0.041(5) Uani 1 1 d . . . . .
H1SA H 0.7625 0.0543 0.2850 0.050 Uiso 1 1 calc R U . . .
H1SB H 0.7070 0.0695 0.2264 0.050 Uiso 1 1 calc R U . . .
C2A C 1.000(2) 0.1912(10) 0.3932(10) 0.041(6) Uani 1 1 d . . . . .
C2SA C 0.591(3) 0.0297(16) 0.3111(14) 0.062(7) Uani 1 1 d . . . . .
H2SA H 0.5713 -0.0048 0.2891 0.074 Uiso 1 1 calc R U . . .
H2SB H 0.6025 0.0074 0.3519 0.074 Uiso 1 1 calc R U . . .
C3A C 1.084(2) 0.1904(11) 0.3405(10) 0.037(5) Uani 1 1 d . . . . .
C3SA C 0.500(3) 0.0809(17) 0.320(2) 0.093(14) Uani 1 1 d . . . . .
H3SA H 0.4669 0.0903 0.2834 0.112 Uiso 1 1 calc R U . . .
H3SB H 0.4418 0.0655 0.3580 0.112 Uiso 1 1 calc R U . . .
C4A C 1.197(2) 0.1875(14) 0.3423(10) 0.047(6) Uani 1 1 d . . . . .
C4SA C 0.565(3) 0.1412(18) 0.3254(17) 0.080(11) Uani 1 1 d . . . . .
H4SA H 0.5287 0.1829 0.3132 0.096 Uiso 1 1 calc R U . . .
H4SB H 0.5718 0.1383 0.3688 0.096 Uiso 1 1 calc R U . . .
C5A C 1.225(2) 0.1844(12) 0.4008(12) 0.048(6) Uani 1 1 d . . . . .
C5SA C 0.643(3) 0.3193(17) 0.3486(16) 0.066(9) Uani 1 1 d . . . . .
H5SA H 0.6830 0.3630 0.3414 0.079 Uiso 1 1 calc R U . . .
H5SB H 0.6714 0.2870 0.3792 0.079 Uiso 1 1 calc R U . . .
C6A C 1.143(2) 0.1842(13) 0.4555(11) 0.048(6) Uani 1 1 d . . . . .
C6SA C 0.520(3) 0.3262(15) 0.3713(13) 0.056(7) Uani 1 1 d . . . . .
H6SA H 0.5048 0.3614 0.3971 0.068 Uiso 1 1 calc R U . . .
H6SB H 0.4842 0.2834 0.3960 0.068 Uiso 1 1 calc R U . . .
C7A C 1.032(2) 0.1850(11) 0.4512(9) 0.035(5) Uani 1 1 d . . . . .
C7SA C 0.478(3) 0.3470(18) 0.3072(14) 0.062(8) Uani 1 1 d . . . . .
H7SA H 0.4123 0.3197 0.3081 0.074 Uiso 1 1 calc R U . . .
H7SB H 0.4617 0.3951 0.2995 0.074 Uiso 1 1 calc R U . . .
C8A C 0.813(2) 0.1303(12) 0.4274(11) 0.040(5) Uani 1 1 d . . . . .
C8SA C 0.578(2) 0.3313(14) 0.2586(13) 0.051(7) Uani 1 1 d . . . . .
H8SA H 0.5542 0.3047 0.2309 0.062 Uiso 1 1 calc R U . . .
H8SB H 0.6143 0.3735 0.2328 0.062 Uiso 1 1 calc R U . . .
C9A C 0.723(2) 0.1220(13) 0.4813(11) 0.043(5) Uani 1 1 d . . . . .
C9SA C 0.687(3) 0.1932(14) 0.1341(11) 0.055(7) Uani 1 1 d . . . . .
H9SA H 0.6138 0.1760 0.1599 0.065 Uiso 1 1 calc R U . . .
H9SB H 0.7384 0.1565 0.1354 0.065 Uiso 1 1 calc R U . . .
C10A C 0.663(2) 0.0653(14) 0.5100(12) 0.046(6) Uani 1 1 d . . . . .
C11A C 0.685(2) 0.0067(14) 0.4828(12) 0.052(6) Uani 1 1 d . . . . .
C12A C 0.770(2) 0.0074(12) 0.4298(11) 0.045(6) Uani 1 1 d . . . . .
C13A C 0.832(2) 0.0680(12) 0.4022(10) 0.040(5) Uani 1 1 d . . . . .
C14A C 0.995(2) 0.3729(10) 0.1940(10) 0.036(5) Uani 1 1 d . . . . .
H14A H 1.0603 0.3484 0.1758 0.044 Uiso 1 1 calc R U . . .
C15A C 0.986(2) 0.4374(11) 0.1426(11) 0.041(6) Uani 1 1 d . . . . .
C16A C 0.8918(19) 0.4654(11) 0.1295(12) 0.037(5) Uani 1 1 d . . . . .
C17A C 0.897(3) 0.5235(15) 0.0815(12) 0.052(7) Uani 1 1 d . . . . .
C18A C 0.994(3) 0.5554(13) 0.0490(12) 0.051(7) Uani 1 1 d . . . . .
C19A C 1.087(2) 0.5312(15) 0.0608(12) 0.050(6) Uani 1 1 d . . . . .
C20A C 1.086(2) 0.4698(12) 0.1077(11) 0.041(5) Uani 1 1 d . . . . .
C21A C 1.016(2) 0.3939(11) 0.2510(10) 0.039(5) Uani 1 1 d . . . . .
C22A C 0.947(2) 0.4354(12) 0.2882(11) 0.043(5) Uani 1 1 d . . . . .
C23A C 0.971(2) 0.4536(15) 0.3420(12) 0.049(6) Uani 1 1 d . . . . .
C24A C 1.057(2) 0.4281(13) 0.3653(12) 0.046(6) Uani 1 1 d . . . . .
C25A C 1.126(2) 0.3840(12) 0.3340(12) 0.040(5) Uani 1 1 d . . . . .
C26A C 1.110(2) 0.3679(11) 0.2766(10) 0.037(5) Uani 1 1 d . . . . .
C27A C 0.9960(19) 0.1205(10) 0.1870(11) 0.034(5) Uani 1 1 d . . . . .
H27A H 1.0071 0.0972 0.2281 0.041 Uiso 1 1 calc R U . . .
C28A C 1.105(2) 0.1606(12) 0.1517(11) 0.041(5) Uani 1 1 d . . . . .
C29A C 1.1123(19) 0.2256(12) 0.1132(10) 0.036(5) Uani 1 1 d . . . . .
C30A C 1.2094(19) 0.2621(12) 0.0932(9) 0.037(5) Uani 1 1 d . . . . .
C31A C 1.307(2) 0.2370(15) 0.1101(13) 0.052(7) Uani 1 1 d . . . . .
C32A C 1.304(2) 0.1730(15) 0.1464(12) 0.049(6) Uani 1 1 d . . . . .
C33A C 1.209(2) 0.1384(12) 0.1644(11) 0.040(6) Uani 1 1 d . . . . .
C34A C 0.9644(17) 0.0633(12) 0.1523(10) 0.034(5) Uani 1 1 d . . . . .
C35A C 0.945(2) -0.0053(11) 0.1835(10) 0.041(5) Uani 1 1 d . . . . .
C36A C 0.909(2) -0.0544(13) 0.1572(12) 0.047(6) Uani 1 1 d . . . . .
C37A C 0.888(2) -0.0397(14) 0.0956(13) 0.051(6) Uani 1 1 d . . . . .
C38A C 0.909(2) 0.0279(12) 0.0644(11) 0.044(6) Uani 1 1 d . . . . .
C39A C 0.945(2) 0.0753(12) 0.0924(12) 0.047(6) Uani 1 1 d . . . . .
Er1 Er 0.57223(8) 0.26440(5) 0.74479(5) 0.0334(3) Uani 1 1 d . . . . .
C15 C 0.768(2) 0.0977(13) 0.7389(11) 0.045(6) Uani 1 1 d . . . . .
C31 C 0.647(2) 0.5054(13) 0.5162(12) 0.045(6) Uani 1 1 d . . . . .
F1 F 0.6715(13) 0.2293(7) 0.8958(6) 0.047(3) Uani 1 1 d . . . . .
F2 F 0.8346(15) 0.1641(8) 0.9341(7) 0.057(4) Uani 1 1 d . . . . .
C23 C 0.637(3) -0.0306(15) 0.9387(11) 0.062(9) Uani 1 1 d . . . . .
F3 F 1.0402(15) 0.2249(9) 0.9110(8) 0.066(4) Uani 1 1 d . . . . .
C39 C 0.919(2) 0.3139(12) 0.6581(11) 0.045(6) Uani 1 1 d . . . . .
F4 F 1.0802(13) 0.3556(9) 0.8433(8) 0.057(4) Uani 1 1 d . . . . .
F5 F 0.9165(13) 0.4248(7) 0.8015(7) 0.048(3) Uani 1 1 d . . . . .
C12 C 0.487(2) 0.4434(13) 0.9421(10) 0.043(6) Uani 1 1 d . . . . .
F6 F 0.7061(14) 0.5163(7) 0.7711(6) 0.054(4) Uani 1 1 d . . . . .
C19 C 0.949(2) 0.1148(13) 0.6582(11) 0.043(6) Uani 1 1 d . . . . .
F7 F 0.5699(15) 0.6018(8) 0.8303(7) 0.061(4) Uani 1 1 d . . . . .
C27 C 0.758(2) 0.3106(12) 0.5981(9) 0.036(5) Uani 1 1 d . . . . .
H27 H 0.7534 0.2789 0.5694 0.044 Uiso 1 1 calc R U . . .
F8 F 0.4176(13) 0.5542(9) 0.9408(7) 0.061(4) Uani 1 1 d . . . . .
C35 C 0.966(2) 0.3227(12) 0.5464(10) 0.039(5) Uani 1 1 d . . . . .
F9 F 0.4113(13) 0.4196(9) 0.9956(7) 0.061(4) Uani 1 1 d . . . . .
F10 F 0.5538(13) 0.3327(7) 0.9418(6) 0.050(3) Uani 1 1 d . . . . .
F11 F 0.6355(12) 0.0193(9) 0.7247(7) 0.057(4) Uani 1 1 d . . . . .
F12 F 0.7721(15) -0.0107(9) 0.6190(7) 0.061(4) Uani 1 1 d . . . . .
F13 F 0.9791(13) 0.0529(8) 0.5734(7) 0.051(4) Uani 1 1 d . . . . .
C13 C 0.559(2) 0.3992(11) 0.9115(11) 0.037(5) Uani 1 1 d . . . . .
F14 F 1.0480(14) 0.1459(9) 0.6355(8) 0.064(4) Uani 1 1 d . . . . .
C17 C 0.807(2) 0.0359(15) 0.6487(11) 0.049(6) Uani 1 1 d . . . . .
F15 F 0.9170(12) 0.1717(7) 0.7434(8) 0.052(4) Uani 1 1 d . . . . .
C21 C 0.630(2) 0.0563(12) 0.8445(10) 0.041(6) Uani 1 1 d . . . . .
F16 F 0.7975(13) 0.0387(8) 0.8838(7) 0.052(4) Uani 1 1 d . . . . .
C25 C 0.471(2) -0.0205(13) 0.9023(12) 0.046(6) Uani 1 1 d . . . . .
F17 F 0.6997(16) -0.0617(9) 0.9781(9) 0.070(5) Uani 1 1 d . . . . .
C29 C 0.721(2) 0.4341(15) 0.5982(11) 0.048(6) Uani 1 1 d . . . . .
F18 F 0.4827(18) -0.1028(9) 0.9907(7) 0.074(5) Uani 1 1 d . . . . .
C33 C 0.691(2) 0.3896(13) 0.5112(12) 0.045(6) Uani 1 1 d . . . . .
F19 F 0.3650(14) -0.0409(8) 0.9077(8) 0.063(4) Uani 1 1 d . . . . .
C37 C 1.105(3) 0.3218(13) 0.6022(15) 0.063(8) Uani 1 1 d . . . . .
F20 F 0.4595(13) 0.0610(7) 0.8135(7) 0.052(4) Uani 1 1 d . . . . .
F21 F 0.7500(12) 0.4306(7) 0.6527(6) 0.044(3) Uani 1 1 d . . . . .
F22 F 0.6706(14) 0.5494(7) 0.6060(8) 0.058(4) Uani 1 1 d . . . . .
F23 F 0.6117(16) 0.5659(9) 0.4919(8) 0.066(5) Uani 1 1 d . . . . .
F24 F 0.6209(16) 0.4594(9) 0.4300(8) 0.065(5) Uani 1 1 d . . . . .
F25 F 0.6958(16) 0.3383(7) 0.4780(6) 0.057(4) Uani 1 1 d . . . . .
F26 F 0.9392(13) 0.3274(8) 0.4908(6) 0.048(3) Uani 1 1 d . . . . .
F27 F 1.1550(13) 0.3309(9) 0.4902(6) 0.057(4) Uani 1 1 d . . . . .
C11S C 0.342(3) 0.2249(15) 0.9445(11) 0.053(7) Uani 1 1 d . . . . .
H11A H 0.3910 0.2365 0.9698 0.064 Uiso 1 1 calc R U . . .
H11B H 0.2815 0.1942 0.9716 0.064 Uiso 1 1 calc R U . . .
F28 F 1.2222(12) 0.3224(10) 0.6017(8) 0.061(4) Uani 1 1 d . . . . .
C12S C 0.405(2) 0.1933(13) 0.8886(11) 0.047(6) Uani 1 1 d . . . . .
H12A H 0.4813 0.1851 0.8923 0.056 Uiso 1 1 calc R U . . .
H12B H 0.3692 0.1501 0.8886 0.056 Uiso 1 1 calc R U . . .
F29 F 1.0619(13) 0.3103(9) 0.7125(7) 0.059(4) Uani 1 1 d . . . . .
C14 C 0.693(2) 0.1182(11) 0.7976(10) 0.038(5) Uani 1 1 d . . . . .
H14 H 0.7403 0.1401 0.8192 0.045 Uiso 1 1 calc R U . . .
F30 F 0.8507(12) 0.3066(8) 0.7154(6) 0.052(4) Uani 1 1 d . . . . .
C16 C 0.7368(19) 0.0514(12) 0.7040(11) 0.041(5) Uani 1 1 d . . . . .
O1 O 0.6258(14) 0.3279(9) 0.7995(8) 0.045(4) Uani 1 1 d . . . . .
C18 C 0.9120(19) 0.0662(13) 0.6269(11) 0.041(5) Uani 1 1 d . . . . .
O1S O 0.4704(13) 0.3649(8) 0.7116(7) 0.036(3) Uani 1 1 d . . . . .
C20 C 0.875(2) 0.1258(11) 0.7137(11) 0.039(5) Uani 1 1 d . . . . .
O2 O 0.6197(15) 0.1651(8) 0.7790(7) 0.045(4) Uani 1 1 d . . . . .
C22 C 0.691(3) 0.0219(13) 0.8873(12) 0.050(7) Uani 1 1 d . . . . .
O2S O 0.4461(14) 0.2162(9) 0.6931(9) 0.049(4) Uani 1 1 d . . . . .
C24 C 0.535(2) -0.0526(13) 0.9437(14) 0.056(8) Uani 1 1 d . . . . .
O3 O 0.6882(15) 0.2861(8) 0.6547(7) 0.042(4) Uani 1 1 d . . . . .
C26 C 0.523(2) 0.0335(13) 0.8536(11) 0.043(6) Uani 1 1 d . . . . .
O3S O 0.4054(12) 0.2407(9) 0.8307(7) 0.040(4) Uani 1 1 d . . . . .
C28 C 0.725(2) 0.3810(12) 0.5681(11) 0.038(5) Uani 1 1 d . . . . .
C1 C 0.7026(19) 0.3702(14) 0.8162(11) 0.045(6) Uani 1 1 d . . . . .
H1 H 0.7457 0.3975 0.7763 0.054 Uiso 1 1 calc R U . . .
C30 C 0.680(2) 0.4993(13) 0.5722(12) 0.047(6) Uani 1 1 d . . . . .
C1S C 0.461(3) 0.4265(13) 0.7401(14) 0.057(7) Uani 1 1 d . . . . .
H1SC H 0.5266 0.4568 0.7213 0.069 Uiso 1 1 calc R U . . .
H1SD H 0.4546 0.4145 0.7855 0.069 Uiso 1 1 calc R U . . .
C32 C 0.652(2) 0.4512(13) 0.4851(10) 0.045(6) Uani 1 1 d . . . . .
C2 C 0.7860(19) 0.3314(12) 0.8479(12) 0.040(5) Uani 1 1 d . . . . .
C34 C 0.883(2) 0.3164(10) 0.6017(10) 0.032(5) Uani 1 1 d . . . . .
C2S C 0.359(3) 0.4603(19) 0.727(2) 0.092(13) Uani 1 1 d . . . . .
H2SC H 0.3786 0.5058 0.7020 0.110 Uiso 1 1 calc R U . . .
H2SD H 0.3071 0.4643 0.7665 0.110 Uiso 1 1 calc R U . . .
C36 C 1.080(2) 0.3257(12) 0.5451(10) 0.037(5) Uani 1 1 d . . . . .
C3 C 0.770(2) 0.2618(12) 0.8815(9) 0.040(6) Uani 1 1 d . . . . .
C38 C 1.034(2) 0.3158(13) 0.6585(9) 0.040(6) Uani 1 1 d . . . . .
C3S C 0.304(2) 0.4174(18) 0.6902(14) 0.063(8) Uani 1 1 d . . . . .
H3SC H 0.2759 0.4454 0.6569 0.076 Uiso 1 1 calc R U . . .
H3SD H 0.2452 0.3864 0.7179 0.076 Uiso 1 1 calc R U . . .
C4 C 0.8553(18) 0.2286(11) 0.9004(11) 0.034(5) Uani 1 1 d . . . . .
C4S C 0.411(2) 0.3791(13) 0.6629(12) 0.048(6) Uani 1 1 d . . . . .
H4SC H 0.3899 0.3370 0.6515 0.058 Uiso 1 1 calc R U . . .
H4SD H 0.4571 0.4075 0.6253 0.058 Uiso 1 1 calc R U . . .
C5 C 0.958(2) 0.2579(14) 0.8901(11) 0.046(6) Uani 1 1 d . . . . .
C5S C 0.325(2) 0.1904(15) 0.7198(13) 0.055(7) Uani 1 1 d . . . . .
H5SC H 0.3178 0.1563 0.7581 0.066 Uiso 1 1 calc R U . . .
H5SD H 0.2776 0.2278 0.7300 0.066 Uiso 1 1 calc R U . . .
C6 C 0.976(2) 0.3263(12) 0.8559(11) 0.039(5) Uani 1 1 d . . . . .
C6S C 0.293(3) 0.162(2) 0.6723(17) 0.076(10) Uani 1 1 d . . . . .
H6SC H 0.2246 0.1816 0.6638 0.092 Uiso 1 1 calc R U . . .
H6SD H 0.2787 0.1128 0.6863 0.092 Uiso 1 1 calc R U . . .
C7 C 0.8953(18) 0.3604(12) 0.8369(10) 0.035(5) Uani 1 1 d . . . . .
C7S C 0.389(3) 0.1763(19) 0.6107(18) 0.073(10) Uani 1 1 d . . . . .
H7SC H 0.3974 0.1378 0.5888 0.087 Uiso 1 1 calc R U . . .
H7SD H 0.3756 0.2167 0.5819 0.087 Uiso 1 1 calc R U . . .
C8 C 0.635(2) 0.4208(13) 0.8540(10) 0.041(5) Uani 1 1 d . . . . .
C8S C 0.490(3) 0.187(2) 0.6372(18) 0.080(11) Uani 1 1 d . . . . .
H8SC H 0.5237 0.1442 0.6482 0.096 Uiso 1 1 calc R U . . .
H8SD H 0.5450 0.2182 0.6064 0.096 Uiso 1 1 calc R U . . .
C9 C 0.638(2) 0.4896(14) 0.8272(11) 0.049(6) Uani 1 1 d . . . . .
C9S C 0.299(2) 0.2733(17) 0.8452(12) 0.055(7) Uani 1 1 d . . . . .
H9SC H 0.2375 0.2421 0.8472 0.066 Uiso 1 1 calc R U . . .
H9SD H 0.2972 0.3137 0.8135 0.066 Uiso 1 1 calc R U . . .
C10 C 0.5630(19) 0.5355(12) 0.8567(10) 0.036(5) Uani 1 1 d . . . . .
C10S C 0.294(2) 0.2919(15) 0.9095(13) 0.054(7) Uani 1 1 d . . . . .
H10A H 0.2177 0.2992 0.9312 0.065 Uiso 1 1 calc R U . . .
H10B H 0.3404 0.3323 0.9060 0.065 Uiso 1 1 calc R U . . .
C11 C 0.492(2) 0.5108(13) 0.9123(14) 0.053(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er2 O1A 2.122(16) . ?
Er2 O1SA 2.434(17) . ?
Er2 O2A 2.081(17) . ?
Er2 O2SA 2.418(15) . ?
Er2 O3A 2.102(16) . ?
Er2 O3SA 2.422(15) . ?
F1A C3A 1.35(2) . ?
F2A C4A 1.35(3) . ?
F3A C5A 1.35(3) . ?
F4A C6A 1.30(3) . ?
F5A C7A 1.36(3) . ?
F6A C9A 1.39(3) . ?
F7A C10A 1.35(3) . ?
F8A C11A 1.37(3) . ?
F9A C12A 1.32(3) . ?
F10A C13A 1.37(3) . ?
F11A C16A 1.35(3) . ?
F12A C17A 1.43(3) . ?
F13A C18A 1.34(3) . ?
F14A C19A 1.36(3) . ?
F15A C20A 1.33(3) . ?
F16A C22A 1.34(3) . ?
F17A C23A 1.38(3) . ?
F18A C24A 1.33(3) . ?
F19A C25A 1.36(3) . ?
F20A C26A 1.29(3) . ?
F21A C29A 1.34(3) . ?
F22A C30A 1.35(3) . ?
F23A C31A 1.37(3) . ?
F24A C32A 1.36(3) . ?
F25A C33A 1.40(3) . ?
F26A C35A 1.37(3) . ?
F27A C36A 1.37(3) . ?
F28A C37A 1.31(3) . ?
F29A C38A 1.36(3) . ?
F30A C39A 1.39(3) . ?
O1A C1D 1.31(2) . ?
O1SA C1SA 1.45(3) . ?
O1SA C4SA 1.48(3) . ?
O2A C14A 1.41(3) . ?
O2SA C5SA 1.46(3) . ?
O2SA C8SA 1.41(3) . ?
O3A C27A 1.37(3) . ?
O3SA C1C 1.48(3) . ?
O3SA C9SA 1.47(3) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C1B 1.53(4) . ?
C1A C1C 1.51(4) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C9SA 1.47(4) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C1D H1D 0.9800 . ?
C1D C2A 1.57(4) . ?
C1D C8A 1.52(3) . ?
C1SA H1SA 0.9700 . ?
C1SA H1SB 0.9700 . ?
C1SA C2SA 1.54(4) . ?
C2A C3A 1.36(3) . ?
C2A C7A 1.40(3) . ?
C2SA H2SA 0.9700 . ?
C2SA H2SB 0.9700 . ?
C2SA C3SA 1.52(5) . ?
C3A C4A 1.40(4) . ?
C3SA H3SA 0.9700 . ?
C3SA H3SB 0.9700 . ?
C3SA C4SA 1.49(5) . ?
C4A C5A 1.40(4) . ?
C4SA H4SA 0.9700 . ?
C4SA H4SB 0.9700 . ?
C5A C6A 1.38(4) . ?
C5SA H5SA 0.9700 . ?
C5SA H5SB 0.9700 . ?
C5SA C6SA 1.50(4) . ?
C6A C7A 1.40(4) . ?
C6SA H6SA 0.9700 . ?
C6SA H6SB 0.9700 . ?
C6SA C7SA 1.60(4) . ?
C7SA H7SA 0.9700 . ?
C7SA H7SB 0.9700 . ?
C7SA C8SA 1.51(4) . ?
C8A C9A 1.41(3) . ?
C8A C13A 1.44(3) . ?
C8SA H8SA 0.9700 . ?
C8SA H8SB 0.9700 . ?
C9A C10A 1.32(4) . ?
C9SA H9SA 0.9700 . ?
C9SA H9SB 0.9700 . ?
C10A C11A 1.40(4) . ?
C11A C12A 1.38(4) . ?
C12A C13A 1.39(3) . ?
C14A H14A 0.9800 . ?
C14A C15A 1.57(3) . ?
C14A C21A 1.47(3) . ?
C15A C16A 1.36(3) . ?
C15A C20A 1.38(4) . ?
C16A C17A 1.41(4) . ?
C17A C18A 1.33(4) . ?
C18A C19A 1.31(4) . ?
C19A C20A 1.45(4) . ?
C21A C22A 1.42(4) . ?
C21A C26A 1.46(3) . ?
C22A C23A 1.39(3) . ?
C23A C24A 1.35(4) . ?
C24A C25A 1.38(3) . ?
C25A C26A 1.42(3) . ?
C27A H27A 0.9800 . ?
C27A C28A 1.53(3) . ?
C27A C34A 1.58(3) . ?
C28A C29A 1.41(3) . ?
C28A C33A 1.42(3) . ?
C29A C30A 1.34(3) . ?
C30A C31A 1.40(4) . ?
C31A C32A 1.37(4) . ?
C32A C33A 1.30(4) . ?
C34A C35A 1.41(3) . ?
C34A C39A 1.38(3) . ?
C35A C36A 1.35(3) . ?
C36A C37A 1.42(4) . ?
C37A C38A 1.39(4) . ?
C38A C39A 1.34(3) . ?
Er1 O1 2.100(16) . ?
Er1 O1S 2.451(15) . ?
Er1 O2 2.119(16) . ?
Er1 O2S 2.421(17) . ?
Er1 O3 2.129(16) . ?
Er1 O3S 2.427(13) . ?
C15 C14 1.52(3) . ?
C15 C16 1.41(3) . ?
C15 C20 1.39(3) . ?
C31 F23 1.34(3) . ?
C31 C30 1.37(4) . ?
C31 C32 1.37(4) . ?
F1 C3 1.32(3) . ?
F2 C4 1.36(3) . ?
C23 F17 1.36(3) . ?
C23 C22 1.43(4) . ?
C23 C24 1.30(5) . ?
F3 C5 1.33(3) . ?
C39 F30 1.33(3) . ?
C39 C34 1.41(3) . ?
C39 C38 1.42(4) . ?
F4 C6 1.35(3) . ?
F5 C7 1.37(3) . ?
C12 F9 1.33(3) . ?
C12 C13 1.40(3) . ?
C12 C11 1.38(4) . ?
F6 C9 1.34(3) . ?
C19 F14 1.31(3) . ?
C19 C18 1.42(4) . ?
C19 C20 1.40(3) . ?
F7 C10 1.34(3) . ?
C27 H27 0.9800 . ?
C27 O3 1.35(3) . ?
C27 C28 1.54(3) . ?
C27 C34 1.56(3) . ?
F8 C11 1.38(3) . ?
C35 F26 1.33(3) . ?
C35 C34 1.38(3) . ?
C35 C36 1.40(4) . ?
F10 C13 1.37(2) . ?
F11 C16 1.35(3) . ?
F12 C17 1.35(3) . ?
F13 C18 1.34(3) . ?
C13 C8 1.38(3) . ?
C17 C16 1.40(3) . ?
C17 C18 1.37(4) . ?
F15 C20 1.38(3) . ?
C21 C14 1.54(3) . ?
C21 C22 1.42(4) . ?
C21 C26 1.35(4) . ?
F16 C22 1.33(3) . ?
C25 F19 1.34(3) . ?
C25 C24 1.41(4) . ?
C25 C26 1.41(3) . ?
C29 F21 1.32(2) . ?
C29 C28 1.34(3) . ?
C29 C30 1.46(4) . ?
F18 C24 1.34(3) . ?
C33 F25 1.35(3) . ?
C33 C28 1.39(3) . ?
C33 C32 1.39(4) . ?
C37 F28 1.44(4) . ?
C37 C36 1.35(4) . ?
C37 C38 1.32(4) . ?
F20 C26 1.36(3) . ?
F22 C30 1.34(3) . ?
F24 C32 1.34(3) . ?
F27 C36 1.32(3) . ?
C11S H11A 0.9700 . ?
C11S H11B 0.9700 . ?
C11S C12S 1.53(3) . ?
C11S C10S 1.60(4) . ?
C12S H12A 0.9700 . ?
C12S H12B 0.9700 . ?
C12S O3S 1.44(3) . ?
F29 C38 1.30(3) . ?
C14 H14 0.9800 . ?
C14 O2 1.38(3) . ?
O1 C1 1.42(3) . ?
O1S C1S 1.47(3) . ?
O1S C4S 1.42(3) . ?
O2S C5S 1.53(3) . ?
O2S C8S 1.44(3) . ?
O3S C9S 1.45(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.51(4) . ?
C1 C8 1.54(4) . ?
C1S H1SC 0.9700 . ?
C1S H1SD 0.9700 . ?
C1S C2S 1.49(4) . ?
C2 C3 1.44(3) . ?
C2 C7 1.42(3) . ?
C2S H2SC 0.9700 . ?
C2S H2SD 0.9700 . ?
C2S C3S 1.53(4) . ?
C3 C4 1.35(4) . ?
C3S H3SC 0.9700 . ?
C3S H3SD 0.9700 . ?
C3S C4S 1.57(4) . ?
C4 C5 1.35(4) . ?
C4S H4SC 0.9700 . ?
C4S H4SD 0.9700 . ?
C5 C6 1.43(4) . ?
C5S H5SC 0.9700 . ?
C5S H5SD 0.9700 . ?
C5S C6S 1.41(4) . ?
C6 C7 1.31(4) . ?
C6S H6SC 0.9700 . ?
C6S H6SD 0.9700 . ?
C6S C7S 1.56(5) . ?
C7S H7SC 0.9700 . ?
C7S H7SD 0.9700 . ?
C7S C8S 1.52(4) . ?
C8 C9 1.39(4) . ?
C8S H8SC 0.9700 . ?
C8S H8SD 0.9700 . ?
C9 C10 1.43(3) . ?
C9S H9SC 0.9700 . ?
C9S H9SD 0.9700 . ?
C9S C10S 1.51(4) . ?
C10 C11 1.34(4) . ?
C10S H10A 0.9700 . ?
C10S H10B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Er2 O1SA 89.7(7) . . ?
O1A Er2 O2SA 88.1(6) . . ?
O1A Er2 O3SA 165.8(6) . . ?
O2A Er2 O1A 99.4(7) . . ?
O2A Er2 O1SA 165.2(6) . . ?
O2A Er2 O2SA 89.0(6) . . ?
O2A Er2 O3A 107.0(6) . . ?
O2A Er2 O3SA 88.2(6) . . ?
O2SA Er2 O1SA 79.6(6) . . ?
O2SA Er2 O3SA 80.1(6) . . ?
O3A Er2 O1A 103.8(7) . . ?
O3A Er2 O1SA 81.8(6) . . ?
O3A Er2 O2SA 157.8(6) . . ?
O3A Er2 O3SA 85.1(6) . . ?
O3SA Er2 O1SA 80.6(6) . . ?
C1D O1A Er2 171.6(17) . . ?
C1SA O1SA Er2 123.9(13) . . ?
C1SA O1SA C4SA 109(2) . . ?
C4SA O1SA Er2 126.7(17) . . ?
C14A O2A Er2 152.3(15) . . ?
C5SA O2SA Er2 121.8(15) . . ?
C8SA O2SA Er2 129.6(15) . . ?
C8SA O2SA C5SA 105(2) . . ?
C27A O3A Er2 153.6(14) . . ?
C1C O3SA Er2 124.1(15) . . ?
C9SA O3SA Er2 121.5(14) . . ?
C9SA O3SA C1C 106.9(16) . . ?
H1AA C1A H1AB 109.7 . . ?
C1B C1A H1AA 112.1 . . ?
C1B C1A H1AB 112.1 . . ?
C1C C1A H1AA 112.1 . . ?
C1C C1A H1AB 112.1 . . ?
C1C C1A C1B 98(2) . . ?
C1A C1B H1BA 110.9 . . ?
C1A C1B H1BB 110.9 . . ?
H1BA C1B H1BB 108.9 . . ?
C9SA C1B C1A 104(2) . . ?
C9SA C1B H1BA 110.9 . . ?
C9SA C1B H1BB 110.9 . . ?
O3SA C1C C1A 105.8(19) . . ?
O3SA C1C H1CA 110.6 . . ?
O3SA C1C H1CB 110.6 . . ?
C1A C1C H1CA 110.6 . . ?
C1A C1C H1CB 110.6 . . ?
H1CA C1C H1CB 108.7 . . ?
O1A C1D H1D 106.6 . . ?
O1A C1D C2A 115.9(17) . . ?
O1A C1D C8A 113.1(19) . . ?
C2A C1D H1D 106.6 . . ?
C8A C1D H1D 106.6 . . ?
C8A C1D C2A 107.4(17) . . ?
O1SA C1SA H1SA 110.9 . . ?
O1SA C1SA H1SB 110.9 . . ?
O1SA C1SA C2SA 104(2) . . ?
H1SA C1SA H1SB 109.0 . . ?
C2SA C1SA H1SA 110.9 . . ?
C2SA C1SA H1SB 110.9 . . ?
C3A C2A C1D 124(2) . . ?
C3A C2A C7A 117(2) . . ?
C7A C2A C1D 120(2) . . ?
C1SA C2SA H2SA 110.6 . . ?
C1SA C2SA H2SB 110.6 . . ?
H2SA C2SA H2SB 108.7 . . ?
C3SA C2SA C1SA 106(2) . . ?
C3SA C2SA H2SA 110.6 . . ?
C3SA C2SA H2SB 110.6 . . ?
F1A C3A C2A 124(2) . . ?
F1A C3A C4A 113.3(19) . . ?
C2A C3A C4A 123(2) . . ?
C2SA C3SA H3SA 111.7 . . ?
C2SA C3SA H3SB 111.7 . . ?
H3SA C3SA H3SB 109.4 . . ?
C4SA C3SA C2SA 101(3) . . ?
C4SA C3SA H3SA 111.7 . . ?
C4SA C3SA H3SB 111.7 . . ?
F2A C4A C3A 120(2) . . ?
F2A C4A C5A 121(2) . . ?
C3A C4A C5A 119(2) . . ?
O1SA C4SA C3SA 107(3) . . ?
O1SA C4SA H4SA 110.4 . . ?
O1SA C4SA H4SB 110.4 . . ?
C3SA C4SA H4SA 110.4 . . ?
C3SA C4SA H4SB 110.4 . . ?
H4SA C4SA H4SB 108.6 . . ?
F3A C5A C4A 121(2) . . ?
F3A C5A C6A 119(2) . . ?
C6A C5A C4A 120(3) . . ?
O2SA C5SA H5SA 111.0 . . ?
O2SA C5SA H5SB 111.0 . . ?
O2SA C5SA C6SA 104(2) . . ?
H5SA C5SA H5SB 109.0 . . ?
C6SA C5SA H5SA 111.0 . . ?
C6SA C5SA H5SB 111.0 . . ?
F4A C6A C5A 121(3) . . ?
F4A C6A C7A 121(2) . . ?
C5A C6A C7A 118(2) . . ?
C5SA C6SA H6SA 110.9 . . ?
C5SA C6SA H6SB 110.9 . . ?
C5SA C6SA C7SA 104(2) . . ?
H6SA C6SA H6SB 109.0 . . ?
C7SA C6SA H6SA 110.9 . . ?
C7SA C6SA H6SB 110.9 . . ?
F5A C7A C2A 120(2) . . ?
F5A C7A C6A 116.6(19) . . ?
C6A C7A C2A 123(2) . . ?
C6SA C7SA H7SA 111.6 . . ?
C6SA C7SA H7SB 111.6 . . ?
H7SA C7SA H7SB 109.4 . . ?
C8SA C7SA C6SA 101(2) . . ?
C8SA C7SA H7SA 111.6 . . ?
C8SA C7SA H7SB 111.6 . . ?
C9A C8A C1D 125.9(19) . . ?
C9A C8A C13A 111(2) . . ?
C13A C8A C1D 122.0(19) . . ?
O2SA C8SA C7SA 110(2) . . ?
O2SA C8SA H8SA 109.7 . . ?
O2SA C8SA H8SB 109.7 . . ?
C7SA C8SA H8SA 109.7 . . ?
C7SA C8SA H8SB 109.7 . . ?
H8SA C8SA H8SB 108.2 . . ?
F6A C9A C8A 115(2) . . ?
C10A C9A F6A 118(2) . . ?
C10A C9A C8A 127(2) . . ?
O3SA C9SA C1B 106(2) . . ?
O3SA C9SA H9SA 110.6 . . ?
O3SA C9SA H9SB 110.6 . . ?
C1B C9SA H9SA 110.6 . . ?
C1B C9SA H9SB 110.6 . . ?
H9SA C9SA H9SB 108.8 . . ?
F7A C10A C11A 117(2) . . ?
C9A C10A F7A 124(2) . . ?
C9A C10A C11A 118(2) . . ?
F8A C11A C10A 122(2) . . ?
F8A C11A C12A 117(2) . . ?
C12A C11A C10A 121(2) . . ?
F9A C12A C11A 123(2) . . ?
F9A C12A C13A 119(2) . . ?
C11A C12A C13A 119(2) . . ?
F10A C13A C8A 116(2) . . ?
F10A C13A C12A 121(2) . . ?
C12A C13A C8A 123(2) . . ?
O2A C14A H14A 107.2 . . ?
O2A C14A C15A 110.8(19) . . ?
O2A C14A C21A 113.7(19) . . ?
C15A C14A H14A 107.2 . . ?
C21A C14A H14A 107.2 . . ?
C21A C14A C15A 110.4(17) . . ?
C16A C15A C14A 128(2) . . ?
C16A C15A C20A 116(2) . . ?
C20A C15A C14A 116(2) . . ?
F11A C16A C15A 122(2) . . ?
F11A C16A C17A 117(2) . . ?
C15A C16A C17A 121(2) . . ?
C16A C17A F12A 117(3) . . ?
C18A C17A F12A 121(2) . . ?
C18A C17A C16A 122(2) . . ?
C17A C18A F13A 121(3) . . ?
C19A C18A F13A 120(3) . . ?
C19A C18A C17A 119(2) . . ?
F14A C19A C20A 118(2) . . ?
C18A C19A F14A 121(3) . . ?
C18A C19A C20A 121(3) . . ?
F15A C20A C15A 122(2) . . ?
F15A C20A C19A 117(2) . . ?
C15A C20A C19A 120(2) . . ?
C22A C21A C14A 125(2) . . ?
C22A C21A C26A 114.1(19) . . ?
C26A C21A C14A 121(2) . . ?
F16A C22A C21A 118(2) . . ?
F16A C22A C23A 120(2) . . ?
C23A C22A C21A 123(2) . . ?
F17A C23A C22A 118(2) . . ?
C24A C23A F17A 119(2) . . ?
C24A C23A C22A 122(3) . . ?
F18A C24A C23A 121(2) . . ?
F18A C24A C25A 119(2) . . ?
C23A C24A C25A 119(2) . . ?
F19A C25A C24A 122(2) . . ?
F19A C25A C26A 117(2) . . ?
C24A C25A C26A 121(2) . . ?
F20A C26A C21A 120(2) . . ?
F20A C26A C25A 119(2) . . ?
C25A C26A C21A 121(2) . . ?
O3A C27A H27A 106.8 . . ?
O3A C27A C28A 113.6(17) . . ?
O3A C27A C34A 108.8(18) . . ?
C28A C27A H27A 106.8 . . ?
C28A C27A C34A 113.6(18) . . ?
C34A C27A H27A 106.8 . . ?
C29A C28A C27A 125(2) . . ?
C29A C28A C33A 114(2) . . ?
C33A C28A C27A 121(2) . . ?
F21A C29A C28A 122(2) . . ?
F21A C29A C30A 118(2) . . ?
C30A C29A C28A 121(2) . . ?
F22A C30A C31A 119(2) . . ?
C29A C30A F22A 120(2) . . ?
C29A C30A C31A 121(2) . . ?
F23A C31A C30A 120(3) . . ?
F23A C31A C32A 120(3) . . ?
C32A C31A C30A 120(3) . . ?
F24A C32A C31A 119(3) . . ?
C33A C32A F24A 124(3) . . ?
C33A C32A C31A 118(3) . . ?
F25A C33A C28A 115(2) . . ?
C32A C33A F25A 118(2) . . ?
C32A C33A C28A 127(2) . . ?
C35A C34A C27A 121.3(19) . . ?
C39A C34A C27A 125(2) . . ?
C39A C34A C35A 114(2) . . ?
F26A C35A C34A 119(2) . . ?
C36A C35A F26A 118(2) . . ?
C36A C35A C34A 123(2) . . ?
F27A C36A C37A 118(2) . . ?
C35A C36A F27A 120(2) . . ?
C35A C36A C37A 121(2) . . ?
F28A C37A C36A 120(2) . . ?
F28A C37A C38A 124(2) . . ?
C38A C37A C36A 116(2) . . ?
F29A C38A C37A 116(2) . . ?
C39A C38A F29A 123(2) . . ?
C39A C38A C37A 121(2) . . ?
C34A C39A F30A 119(2) . . ?
C38A C39A F30A 116(2) . . ?
C38A C39A C34A 125(2) . . ?
O1 Er1 O1S 83.0(6) . . ?
O1 Er1 O2 105.5(7) . . ?
O1 Er1 O2S 157.5(6) . . ?
O1 Er1 O3 105.0(7) . . ?
O1 Er1 O3S 86.0(6) . . ?
O2 Er1 O1S 165.5(6) . . ?
O2 Er1 O2S 90.2(7) . . ?
O2 Er1 O3 99.9(6) . . ?
O2 Er1 O3S 86.4(6) . . ?
O2S Er1 O1S 78.6(6) . . ?
O2S Er1 O3S 78.9(6) . . ?
O3 Er1 O1S 89.0(6) . . ?
O3 Er1 O2S 87.7(6) . . ?
O3 Er1 O3S 165.2(6) . . ?
O3S Er1 O1S 82.4(5) . . ?
C16 C15 C14 125(2) . . ?
C20 C15 C14 121(2) . . ?
C20 C15 C16 113(2) . . ?
F23 C31 C30 119(2) . . ?
F23 C31 C32 121(2) . . ?
C30 C31 C32 121(2) . . ?
F17 C23 C22 117(3) . . ?
C24 C23 F17 121(3) . . ?
C24 C23 C22 121(3) . . ?
F30 C39 C34 124(2) . . ?
F30 C39 C38 114(2) . . ?
C34 C39 C38 122(2) . . ?
F9 C12 C13 121(2) . . ?
F9 C12 C11 122(2) . . ?
C11 C12 C13 117(2) . . ?
F14 C19 C18 121(2) . . ?
F14 C19 C20 123(2) . . ?
C20 C19 C18 116(2) . . ?
O3 C27 H27 107.7 . . ?
O3 C27 C28 111.7(19) . . ?
O3 C27 C34 113.3(17) . . ?
C28 C27 H27 107.7 . . ?
C28 C27 C34 108.4(18) . . ?
C34 C27 H27 107.7 . . ?
F26 C35 C34 120(2) . . ?
F26 C35 C36 116.7(19) . . ?
C34 C35 C36 123(2) . . ?
F10 C13 C12 117(2) . . ?
F10 C13 C8 120(2) . . ?
C8 C13 C12 123(2) . . ?
F12 C17 C16 119(2) . . ?
F12 C17 C18 121(2) . . ?
C18 C17 C16 120(2) . . ?
C22 C21 C14 114(2) . . ?
C26 C21 C14 129(2) . . ?
C26 C21 C22 116(2) . . ?
F19 C25 C24 122(2) . . ?
F19 C25 C26 121(2) . . ?
C24 C25 C26 118(2) . . ?
F21 C29 C28 123(2) . . ?
F21 C29 C30 116(2) . . ?
C28 C29 C30 120(2) . . ?
F25 C33 C28 121(2) . . ?
F25 C33 C32 117(2) . . ?
C32 C33 C28 122(2) . . ?
C36 C37 F28 116(3) . . ?
C38 C37 F28 116(3) . . ?
C38 C37 C36 128(3) . . ?
H11A C11S H11B 109.2 . . ?
C12S C11S H11A 111.2 . . ?
C12S C11S H11B 111.2 . . ?
C12S C11S C10S 102.6(19) . . ?
C10S C11S H11A 111.2 . . ?
C10S C11S H11B 111.2 . . ?
C11S C12S H12A 110.1 . . ?
C11S C12S H12B 110.1 . . ?
H12A C12S H12B 108.5 . . ?
O3S C12S C11S 108(2) . . ?
O3S C12S H12A 110.1 . . ?
O3S C12S H12B 110.1 . . ?
C15 C14 C21 112.1(18) . . ?
C15 C14 H14 108.2 . . ?
C21 C14 H14 108.2 . . ?
O2 C14 C15 109.1(18) . . ?
O2 C14 C21 111(2) . . ?
O2 C14 H14 108.2 . . ?
F11 C16 C15 118.9(19) . . ?
F11 C16 C17 118(2) . . ?
C17 C16 C15 123(2) . . ?
C1 O1 Er1 156.0(14) . . ?
F13 C18 C19 119(2) . . ?
F13 C18 C17 120(2) . . ?
C17 C18 C19 121(2) . . ?
C1S O1S Er1 124.5(15) . . ?
C4S O1S Er1 130.9(13) . . ?
C4S O1S C1S 104.6(19) . . ?
C15 C20 C19 127(2) . . ?
F15 C20 C15 120(2) . . ?
F15 C20 C19 114(2) . . ?
C14 O2 Er1 154.2(16) . . ?
C21 C22 C23 120(3) . . ?
F16 C22 C23 118(2) . . ?
F16 C22 C21 123(2) . . ?
C5S O2S Er1 129.4(14) . . ?
C8S O2S Er1 120.2(17) . . ?
C8S O2S C5S 108(2) . . ?
C23 C24 C25 121(2) . . ?
C23 C24 F18 123(3) . . ?
F18 C24 C25 117(3) . . ?
C27 O3 Er1 170.7(15) . . ?
C21 C26 C25 124(2) . . ?
C21 C26 F20 121(2) . . ?
F20 C26 C25 115(2) . . ?
C12S O3S Er1 121.3(14) . . ?
C12S O3S C9S 103.6(18) . . ?
C9S O3S Er1 134.0(15) . . ?
C29 C28 C27 121(2) . . ?
C29 C28 C33 119(2) . . ?
C33 C28 C27 120(2) . . ?
O1 C1 H1 106.5 . . ?
O1 C1 C2 114(2) . . ?
O1 C1 C8 107.9(18) . . ?
C2 C1 H1 106.5 . . ?
C2 C1 C8 114.7(19) . . ?
C8 C1 H1 106.5 . . ?
C31 C30 C29 119(2) . . ?
F22 C30 C31 123(2) . . ?
F22 C30 C29 118(2) . . ?
O1S C1S H1SC 110.5 . . ?
O1S C1S H1SD 110.5 . . ?
O1S C1S C2S 106(2) . . ?
H1SC C1S H1SD 108.6 . . ?
C2S C1S H1SC 110.5 . . ?
C2S C1S H1SD 110.5 . . ?
C31 C32 C33 119(2) . . ?
F24 C32 C31 119(2) . . ?
F24 C32 C33 122(2) . . ?
C3 C2 C1 125(2) . . ?
C7 C2 C1 119(2) . . ?
C7 C2 C3 115(2) . . ?
C39 C34 C27 125(2) . . ?
C35 C34 C39 116(2) . . ?
C35 C34 C27 119.3(19) . . ?
C1S C2S H2SC 109.9 . . ?
C1S C2S H2SD 109.9 . . ?
C1S C2S C3S 109(3) . . ?
H2SC C2S H2SD 108.3 . . ?
C3S C2S H2SC 109.9 . . ?
C3S C2S H2SD 109.9 . . ?
C37 C36 C35 115(2) . . ?
F27 C36 C35 120(2) . . ?
F27 C36 C37 125(3) . . ?
F1 C3 C2 121(2) . . ?
F1 C3 C4 118(2) . . ?
C4 C3 C2 121(2) . . ?
C37 C38 C39 116(2) . . ?
F29 C38 C39 118.8(19) . . ?
F29 C38 C37 126(3) . . ?
C2S C3S H3SC 112.3 . . ?
C2S C3S H3SD 112.3 . . ?
C2S C3S C4S 97(2) . . ?
H3SC C3S H3SD 109.9 . . ?
C4S C3S H3SC 112.3 . . ?
C4S C3S H3SD 112.3 . . ?
C3 C4 F2 118(2) . . ?
C3 C4 C5 123(2) . . ?
C5 C4 F2 119(2) . . ?
O1S C4S C3S 107(2) . . ?
O1S C4S H4SC 110.4 . . ?
O1S C4S H4SD 110.4 . . ?
C3S C4S H4SC 110.4 . . ?
C3S C4S H4SD 110.4 . . ?
H4SC C4S H4SD 108.6 . . ?
F3 C5 C4 122(2) . . ?
F3 C5 C6 121(2) . . ?
C4 C5 C6 117(2) . . ?
O2S C5S H5SC 110.4 . . ?
O2S C5S H5SD 110.4 . . ?
H5SC C5S H5SD 108.6 . . ?
C6S C5S O2S 107(2) . . ?
C6S C5S H5SC 110.4 . . ?
C6S C5S H5SD 110.4 . . ?
F4 C6 C5 118(2) . . ?
C7 C6 F4 121(2) . . ?
C7 C6 C5 121(2) . . ?
C5S C6S H6SC 109.9 . . ?
C5S C6S H6SD 109.9 . . ?
C5S C6S C7S 109(3) . . ?
H6SC C6S H6SD 108.3 . . ?
C7S C6S H6SC 109.9 . . ?
C7S C6S H6SD 109.9 . . ?
F5 C7 C2 117(2) . . ?
C6 C7 F5 120(2) . . ?
C6 C7 C2 123(2) . . ?
C6S C7S H7SC 111.4 . . ?
C6S C7S H7SD 111.4 . . ?
H7SC C7S H7SD 109.3 . . ?
C8S C7S C6S 102(3) . . ?
C8S C7S H7SC 111.4 . . ?
C8S C7S H7SD 111.4 . . ?
C13 C8 C1 122(2) . . ?
C13 C8 C9 117(2) . . ?
C9 C8 C1 120(2) . . ?
O2S C8S C7S 105(2) . . ?
O2S C8S H8SC 110.7 . . ?
O2S C8S H8SD 110.7 . . ?
C7S C8S H8SC 110.7 . . ?
C7S C8S H8SD 110.7 . . ?
H8SC C8S H8SD 108.8 . . ?
F6 C9 C8 123(2) . . ?
F6 C9 C10 116(2) . . ?
C8 C9 C10 121(2) . . ?
O3S C9S H9SC 111.0 . . ?
O3S C9S H9SD 111.0 . . ?
O3S C9S C10S 104(2) . . ?
H9SC C9S H9SD 109.0 . . ?
C10S C9S H9SC 111.0 . . ?
C10S C9S H9SD 111.0 . . ?
F7 C10 C9 120(2) . . ?
C11 C10 F7 122(2) . . ?
C11 C10 C9 118(2) . . ?
C11S C10S H10A 111.6 . . ?
C11S C10S H10B 111.6 . . ?
C9S C10S C11S 101(2) . . ?
C9S C10S H10A 111.6 . . ?
C9S C10S H10B 111.6 . . ?
H10A C10S H10B 109.4 . . ?
C12 C11 F8 118(3) . . ?
C10 C11 C12 123(2) . . ?
C10 C11 F8 119(2) . . ?

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
_geom_torsion_publ_flag
Er2 O1SA C1SA C2SA 172.3(16) . . . . ?
Er2 O1SA C4SA C3SA 165(3) . . . . ?
Er2 O2A C14A C15A 167(2) . . . . ?
Er2 O2A C14A C21A -68(4) . . . . ?
Er2 O2SA C5SA C6SA -158.0(18) . . . . ?
Er2 O2SA C8SA C7SA 168.3(18) . . . . ?
Er2 O3A C27A C28A -68(4) . . . . ?
Er2 O3A C27A C34A 164(3) . . . . ?
Er2 O3SA C1C C1A 129.1(18) . . . . ?
Er2 O3SA C9SA C1B -157.8(17) . . . . ?
F1A C3A C4A F2A 1(3) . . . . ?
F1A C3A C4A C5A -179(2) . . . . ?
F2A C4A C5A F3A 0(4) . . . . ?
F2A C4A C5A C6A -180(2) . . . . ?
F3A C5A C6A F4A 0(4) . . . . ?
F3A C5A C6A C7A -177(2) . . . . ?
F4A C6A C7A F5A 4(3) . . . . ?
F4A C6A C7A C2A 178(2) . . . . ?
F6A C9A C10A F7A 3(4) . . . . ?
F6A C9A C10A C11A 177(2) . . . . ?
F7A C10A C11A F8A -4(4) . . . . ?
F7A C10A C11A C12A 179(2) . . . . ?
F8A C11A C12A F9A 3(4) . . . . ?
F8A C11A C12A C13A 180(2) . . . . ?
F9A C12A C13A F10A -5(4) . . . . ?
F9A C12A C13A C8A 179(2) . . . . ?
F11A C16A C17A F12A 0(3) . . . . ?
F11A C16A C17A C18A 174(2) . . . . ?
F12A C17A C18A F13A -4(4) . . . . ?
F12A C17A C18A C19A 175(2) . . . . ?
F13A C18A C19A F14A -4(4) . . . . ?
F13A C18A C19A C20A -179(2) . . . . ?
F14A C19A C20A F15A 4(3) . . . . ?
F14A C19A C20A C15A -178(2) . . . . ?
F16A C22A C23A F17A 2(4) . . . . ?
F16A C22A C23A C24A 179(2) . . . . ?
F17A C23A C24A F18A -2(4) . . . . ?
F17A C23A C24A C25A 178(2) . . . . ?
F18A C24A C25A F19A 1(4) . . . . ?
F18A C24A C25A C26A -176(2) . . . . ?
F19A C25A C26A F20A -1(3) . . . . ?
F19A C25A C26A C21A 178(2) . . . . ?
F21A C29A C30A F22A 0(3) . . . . ?
F21A C29A C30A C31A 179(2) . . . . ?
F22A C30A C31A F23A -1(3) . . . . ?
F22A C30A C31A C32A -179(2) . . . . ?
F23A C31A C32A F24A 1(4) . . . . ?
F23A C31A C32A C33A -179(2) . . . . ?
F24A C32A C33A F25A 1(3) . . . . ?
F24A C32A C33A C28A 178(2) . . . . ?
F26A C35A C36A F27A 0(4) . . . . ?
F26A C35A C36A C37A 179(2) . . . . ?
F27A C36A C37A F28A -1(4) . . . . ?
F27A C36A C37A C38A -180(2) . . . . ?
F28A C37A C38A F29A 1(4) . . . . ?
F28A C37A C38A C39A -180(3) . . . . ?
F29A C38A C39A F30A -1(4) . . . . ?
F29A C38A C39A C34A 179(2) . . . . ?
O1A C1D C2A C3A -15(3) . . . . ?
O1A C1D C2A C7A 166(2) . . . . ?
O1A C1D C8A C9A -109(3) . . . . ?
O1A C1D C8A C13A 60(3) . . . . ?
O1SA C1SA C2SA C3SA 23(3) . . . . ?
O2A C14A C15A C16A 27(3) . . . . ?
O2A C14A C15A C20A -154.5(19) . . . . ?
O2A C14A C21A C22A -67(3) . . . . ?
O2A C14A C21A C26A 108(2) . . . . ?
O2SA C5SA C6SA C7SA -33(3) . . . . ?
O3A C27A C28A C29A -25(3) . . . . ?
O3A C27A C28A C33A 145(2) . . . . ?
O3A C27A C34A C35A -108(2) . . . . ?
O3A C27A C34A C39A 66(3) . . . . ?
C1A C1B C9SA O3SA 32(3) . . . . ?
C1B C1A C1C O3SA 38(3) . . . . ?
C1C O3SA C9SA C1B -7(3) . . . . ?
C1C C1A C1B C9SA -43(3) . . . . ?
C1D C2A C3A F1A -3(3) . . . . ?
C1D C2A C3A C4A 177(2) . . . . ?
C1D C2A C7A F5A -2(3) . . . . ?
C1D C2A C7A C6A -175(2) . . . . ?
C1D C8A C9A F6A -7(4) . . . . ?
C1D C8A C9A C10A 174(3) . . . . ?
C1D C8A C13A F10A 10(3) . . . . ?
C1D C8A C13A C12A -173(2) . . . . ?
C1SA O1SA C4SA C3SA -23(4) . . . . ?
C1SA C2SA C3SA C4SA -36(4) . . . . ?
C2A C1D C8A C9A 122(2) . . . . ?
C2A C1D C8A C13A -69(3) . . . . ?
C2A C3A C4A F2A -179(2) . . . . ?
C2A C3A C4A C5A 1(4) . . . . ?
C2SA C3SA C4SA O1SA 36(4) . . . . ?
C3A C2A C7A F5A 179.1(19) . . . . ?
C3A C2A C7A C6A 6(3) . . . . ?
C3A C4A C5A F3A 179(2) . . . . ?
C3A C4A C5A C6A 0(4) . . . . ?
C4A C5A C6A F4A 179(2) . . . . ?
C4A C5A C6A C7A 2(4) . . . . ?
C4SA O1SA C1SA C2SA -1(3) . . . . ?
C5A C6A C7A F5A -179(2) . . . . ?
C5A C6A C7A C2A -5(4) . . . . ?
C5SA O2SA C8SA C7SA -33(3) . . . . ?
C5SA C6SA C7SA C8SA 14(3) . . . . ?
C6SA C7SA C8SA O2SA 11(3) . . . . ?
C7A C2A C3A F1A 176.4(19) . . . . ?
C7A C2A C3A C4A -4(3) . . . . ?
C8A C1D C2A C3A 113(2) . . . . ?
C8A C1D C2A C7A -66(2) . . . . ?
C8A C9A C10A F7A -179(2) . . . . ?
C8A C9A C10A C11A -5(4) . . . . ?
C8SA O2SA C5SA C6SA 41(3) . . . . ?
C9A C8A C13A F10A -179(2) . . . . ?
C9A C8A C13A C12A -2(3) . . . . ?
C9A C10A C11A F8A -178(2) . . . . ?
C9A C10A C11A C12A 4(4) . . . . ?
C9SA O3SA C1C C1A -21(3) . . . . ?
C10A C11A C12A F9A -179(2) . . . . ?
C10A C11A C12A C13A -3(4) . . . . ?
C11A C12A C13A F10A 178(2) . . . . ?
C11A C12A C13A C8A 2(4) . . . . ?
C13A C8A C9A F6A -178(2) . . . . ?
C13A C8A C9A C10A 4(4) . . . . ?
C14A C15A C16A F11A 3(3) . . . . ?
C14A C15A C16A C17A -180(2) . . . . ?
C14A C15A C20A F15A 1(3) . . . . ?
C14A C15A C20A C19A -177.7(19) . . . . ?
C14A C21A C22A F16A -5(3) . . . . ?
C14A C21A C22A C23A 180(2) . . . . ?
C14A C21A C26A F20A 4(3) . . . . ?
C14A C21A C26A C25A -175(2) . . . . ?
C15A C14A C21A C22A 58(3) . . . . ?
C15A C14A C21A C26A -127(2) . . . . ?
C15A C16A C17A F12A -177(2) . . . . ?
C15A C16A C17A C18A -3(4) . . . . ?
C16A C15A C20A F15A 179.5(19) . . . . ?
C16A C15A C20A C19A 1(3) . . . . ?
C16A C17A C18A F13A -178(2) . . . . ?
C16A C17A C18A C19A 2(4) . . . . ?
C17A C18A C19A F14A 176(2) . . . . ?
C17A C18A C19A C20A 1(4) . . . . ?
C18A C19A C20A F15A 179(2) . . . . ?
C18A C19A C20A C15A -3(4) . . . . ?
C20A C15A C16A F11A -175.4(19) . . . . ?
C20A C15A C16A C17A 2(3) . . . . ?
C21A C14A C15A C16A -100(3) . . . . ?
C21A C14A C15A C20A 79(3) . . . . ?
C21A C22A C23A F17A 178(2) . . . . ?
C21A C22A C23A C24A -6(4) . . . . ?
C22A C21A C26A F20A 179(2) . . . . ?
C22A C21A C26A C25A 0(3) . . . . ?
C22A C23A C24A F18A -179(2) . . . . ?
C22A C23A C24A C25A 2(4) . . . . ?
C23A C24A C25A F19A -180(2) . . . . ?
C23A C24A C25A C26A 3(4) . . . . ?
C24A C25A C26A F20A 177(2) . . . . ?
C24A C25A C26A C21A -4(4) . . . . ?
C26A C21A C22A F16A 180(2) . . . . ?
C26A C21A C22A C23A 4(3) . . . . ?
C27A C28A C29A F21A -11(3) . . . . ?
C27A C28A C29A C30A 168(2) . . . . ?
C27A C28A C33A F25A 9(3) . . . . ?
C27A C28A C33A C32A -168(2) . . . . ?
C27A C34A C35A F26A -5(3) . . . . ?
C27A C34A C35A C36A 174(2) . . . . ?
C27A C34A C39A F30A 6(4) . . . . ?
C27A C34A C39A C38A -174(2) . . . . ?
C28A C27A C34A C35A 125(2) . . . . ?
C28A C27A C34A C39A -61(3) . . . . ?
C28A C29A C30A F22A -179.3(19) . . . . ?
C28A C29A C30A C31A 0(3) . . . . ?
C29A C28A C33A F25A 180.0(17) . . . . ?
C29A C28A C33A C32A 3(3) . . . . ?
C29A C30A C31A F23A 180(2) . . . . ?
C29A C30A C31A C32A 2(4) . . . . ?
C30A C31A C32A F24A 179(2) . . . . ?
C30A C31A C32A C33A -1(4) . . . . ?
C31A C32A C33A F25A -178(2) . . . . ?
C31A C32A C33A C28A -2(4) . . . . ?
C33A C28A C29A F21A 178.4(18) . . . . ?
C33A C28A C29A C30A -2(3) . . . . ?
C34A C27A C28A C29A 100(2) . . . . ?
C34A C27A C28A C33A -90(2) . . . . ?
C34A C35A C36A F27A -179(2) . . . . ?
C34A C35A C36A C37A 0(4) . . . . ?
C35A C34A C39A F30A -179(2) . . . . ?
C35A C34A C39A C38A 1(4) . . . . ?
C35A C36A C37A F28A 180(3) . . . . ?
C35A C36A C37A C38A 1(4) . . . . ?
C36A C37A C38A F29A -180(2) . . . . ?
C36A C37A C38A C39A -1(4) . . . . ?
C37A C38A C39A F30A 180(2) . . . . ?
C37A C38A C39A C34A 0(4) . . . . ?
C39A C34A C35A F26A -180(2) . . . . ?
C39A C34A C35A C36A -1(4) . . . . ?
Er1 O1 C1 C2 -78(4) . . . . ?
Er1 O1 C1 C8 153(3) . . . . ?
Er1 O1S C1S C2S -157(2) . . . . ?
Er1 O1S C4S C3S 141.2(18) . . . . ?
Er1 O2S C5S C6S -175(2) . . . . ?
Er1 O2S C8S C7S -168(2) . . . . ?
Er1 O3S C9S C10S -121(2) . . . . ?
C15 C14 O2 Er1 -82(4) . . . . ?
F1 C3 C4 F2 -1(3) . . . . ?
F1 C3 C4 C5 -177.7(19) . . . . ?
F2 C4 C5 F3 1(3) . . . . ?
F2 C4 C5 C6 -178.5(19) . . . . ?
F3 C5 C6 F4 3(3) . . . . ?
F3 C5 C6 C7 -178(2) . . . . ?
F4 C6 C7 F5 3(3) . . . . ?
F4 C6 C7 C2 179(2) . . . . ?
C12 C13 C8 C1 -171(2) . . . . ?
C12 C13 C8 C9 0(3) . . . . ?
F6 C9 C10 F7 -5(3) . . . . ?
F6 C9 C10 C11 179(2) . . . . ?
F7 C10 C11 C12 -177(2) . . . . ?
F7 C10 C11 F8 5(4) . . . . ?
F9 C12 C13 F10 -5(3) . . . . ?
F9 C12 C13 C8 177(2) . . . . ?
F9 C12 C11 F8 2(4) . . . . ?
F9 C12 C11 C10 -176(2) . . . . ?
F10 C13 C8 C1 11(3) . . . . ?
F10 C13 C8 C9 -178(2) . . . . ?
F12 C17 C16 C15 178(2) . . . . ?
F12 C17 C16 F11 -1(4) . . . . ?
F12 C17 C18 C19 -180(2) . . . . ?
F12 C17 C18 F13 4(4) . . . . ?
C13 C12 C11 F8 177(2) . . . . ?
C13 C12 C11 C10 -1(4) . . . . ?
C13 C8 C9 F6 -179(2) . . . . ?
C13 C8 C9 C10 -2(4) . . . . ?
F14 C19 C18 F13 -1(3) . . . . ?
F14 C19 C18 C17 -177(2) . . . . ?
F14 C19 C20 C15 177(2) . . . . ?
F14 C19 C20 F15 -1(3) . . . . ?
C21 C14 O2 Er1 154(3) . . . . ?
F17 C23 C22 C21 -180(2) . . . . ?
F17 C23 C22 F16 -4(4) . . . . ?
F17 C23 C24 C25 -179(2) . . . . ?
F17 C23 C24 F18 6(4) . . . . ?
F19 C25 C24 C23 -178(3) . . . . ?
F19 C25 C24 F18 -3(4) . . . . ?
F19 C25 C26 C21 -179(2) . . . . ?
F19 C25 C26 F20 -1(3) . . . . ?
F21 C29 C28 C27 3(4) . . . . ?
F21 C29 C28 C33 179(2) . . . . ?
F21 C29 C30 C31 -179(2) . . . . ?
F21 C29 C30 F22 -3(4) . . . . ?
F23 C31 C30 C29 -179(2) . . . . ?
F23 C31 C30 F22 5(4) . . . . ?
F23 C31 C32 C33 179(2) . . . . ?
F23 C31 C32 F24 1(4) . . . . ?
F25 C33 C28 C27 -6(4) . . . . ?
F25 C33 C28 C29 178(2) . . . . ?
F25 C33 C32 C31 -178(2) . . . . ?
F25 C33 C32 F24 0(4) . . . . ?
F26 C35 C34 C39 -178(2) . . . . ?
F26 C35 C34 C27 4(3) . . . . ?
F26 C35 C36 C37 179(2) . . . . ?
F26 C35 C36 F27 -2(3) . . . . ?
C11S C12S O3S Er1 137.2(19) . . . . ?
C11S C12S O3S C9S -33(3) . . . . ?
F28 C37 C36 C35 178(2) . . . . ?
F28 C37 C36 F27 -1(4) . . . . ?
F28 C37 C38 C39 -179(2) . . . . ?
F28 C37 C38 F29 0(4) . . . . ?
C12S C11S C10S C9S 21(3) . . . . ?
C12S O3S C9S C10S 47(3) . . . . ?
C14 C15 C16 F11 -4(4) . . . . ?
C14 C15 C16 C17 178(2) . . . . ?
C14 C15 C20 C19 -176(2) . . . . ?
C14 C15 C20 F15 2(4) . . . . ?
C14 C21 C22 C23 172(2) . . . . ?
C14 C21 C22 F16 -5(3) . . . . ?
C14 C21 C26 C25 -174(2) . . . . ?
C14 C21 C26 F20 8(4) . . . . ?
F30 C39 C34 C27 0(4) . . . . ?
F30 C39 C34 C35 -179(2) . . . . ?
F30 C39 C38 C37 179(2) . . . . ?
F30 C39 C38 F29 0(3) . . . . ?
C16 C15 C14 C21 45(3) . . . . ?
C16 C15 C14 O2 -78(3) . . . . ?
C16 C15 C20 C19 3(4) . . . . ?
C16 C15 C20 F15 -180(2) . . . . ?
C16 C17 C18 C19 -2(4) . . . . ?
C16 C17 C18 F13 -178(2) . . . . ?
O1 C1 C2 C3 -23(3) . . . . ?
O1 C1 C2 C7 147(2) . . . . ?
O1 C1 C8 C13 62(3) . . . . ?
O1 C1 C8 C9 -110(3) . . . . ?
C18 C19 C20 C15 -4(4) . . . . ?
C18 C19 C20 F15 178(2) . . . . ?
C18 C17 C16 C15 0(4) . . . . ?
C18 C17 C16 F11 -178(2) . . . . ?
O1S C1S C2S C3S 1(4) . . . . ?
C20 C15 C14 C21 -137(2) . . . . ?
C20 C15 C14 O2 100(3) . . . . ?
C20 C15 C16 F11 178(2) . . . . ?
C20 C15 C16 C17 -1(4) . . . . ?
C20 C19 C18 F13 -180(2) . . . . ?
C20 C19 C18 C17 4(3) . . . . ?
C22 C23 C24 C25 -7(4) . . . . ?
C22 C23 C24 F18 178(2) . . . . ?
C22 C21 C14 C15 85(3) . . . . ?
C22 C21 C14 O2 -153(2) . . . . ?
C22 C21 C26 C25 1(4) . . . . ?
C22 C21 C26 F20 -177(2) . . . . ?
O2S C5S C6S C7S -7(4) . . . . ?
C24 C23 C22 C21 7(4) . . . . ?
C24 C23 C22 F16 -176(3) . . . . ?
C24 C25 C26 C21 0(4) . . . . ?
C24 C25 C26 F20 178(2) . . . . ?
O3 C27 C28 C29 60(3) . . . . ?
O3 C27 C28 C33 -116(2) . . . . ?
O3 C27 C34 C39 -15(3) . . . . ?
O3 C27 C34 C35 162.7(19) . . . . ?
C26 C21 C14 C15 -100(3) . . . . ?
C26 C21 C14 O2 22(3) . . . . ?
C26 C21 C22 C23 -4(3) . . . . ?
C26 C21 C22 F16 180(2) . . . . ?
C26 C25 C24 C23 3(4) . . . . ?
C26 C25 C24 F18 178(2) . . . . ?
O3S C9S C10S C11S -41(3) . . . . ?
C28 C27 C34 C39 109(2) . . . . ?
C28 C27 C34 C35 -73(2) . . . . ?
C28 C29 C30 C31 -1(4) . . . . ?
C28 C29 C30 F22 176(2) . . . . ?
C28 C33 C32 C31 0(4) . . . . ?
C28 C33 C32 F24 179(2) . . . . ?
C1 C2 C3 F1 -11(3) . . . . ?
C1 C2 C3 C4 171(2) . . . . ?
C1 C2 C7 F5 5(3) . . . . ?
C1 C2 C7 C6 -171(2) . . . . ?
C1 C8 C9 F6 -7(4) . . . . ?
C1 C8 C9 C10 170(2) . . . . ?
C30 C31 C32 C33 0(4) . . . . ?
C30 C31 C32 F24 -179(2) . . . . ?
C30 C29 C28 C27 -175(2) . . . . ?
C30 C29 C28 C33 1(4) . . . . ?
C1S O1S C4S C3S -40(3) . . . . ?
C1S C2S C3S C4S -22(4) . . . . ?
C32 C31 C30 C29 1(4) . . . . ?
C32 C31 C30 F22 -176(2) . . . . ?
C32 C33 C28 C27 175(2) . . . . ?
C32 C33 C28 C29 -1(4) . . . . ?
C2 C1 C8 C13 -67(3) . . . . ?
C2 C1 C8 C9 122(3) . . . . ?
C2 C3 C4 F2 177.4(19) . . . . ?
C2 C3 C4 C5 1(4) . . . . ?
C34 C39 C38 C37 2(4) . . . . ?
C34 C39 C38 F29 -177(2) . . . . ?
C34 C27 C28 C29 -66(3) . . . . ?
C34 C27 C28 C33 119(2) . . . . ?
C34 C35 C36 C37 0(3) . . . . ?
C34 C35 C36 F27 179(2) . . . . ?
C2S C3S C4S O1S 38(3) . . . . ?
C36 C35 C34 C39 1(3) . . . . ?
C36 C35 C34 C27 -178(2) . . . . ?
C36 C37 C38 C39 0(4) . . . . ?
C36 C37 C38 F29 178(2) . . . . ?
C3 C2 C7 F5 175.8(17) . . . . ?
C3 C2 C7 C6 0(3) . . . . ?
C3 C4 C5 F3 178(2) . . . . ?
C3 C4 C5 C6 -2(3) . . . . ?
C38 C39 C34 C27 177(2) . . . . ?
C38 C39 C34 C35 -2(3) . . . . ?
C38 C37 C36 C35 0(4) . . . . ?
C38 C37 C36 F27 -179(2) . . . . ?
C4 C5 C6 F4 -178(2) . . . . ?
C4 C5 C6 C7 2(3) . . . . ?
C4S O1S C1S C2S 24(3) . . . . ?
C5 C6 C7 F5 -176.9(18) . . . . ?
C5 C6 C7 C2 -1(3) . . . . ?
C5S O2S C8S C7S 28(4) . . . . ?
C5S C6S C7S C8S 23(4) . . . . ?
C6S C7S C8S O2S -31(4) . . . . ?
C7 C2 C3 F1 178.8(18) . . . . ?
C7 C2 C3 C4 0(3) . . . . ?
C8 C1 C2 C3 102(3) . . . . ?
C8 C1 C2 C7 -88(3) . . . . ?
C8 C9 C10 F7 178(2) . . . . ?
C8 C9 C10 C11 2(4) . . . . ?
C8S O2S C5S C6S -14(4) . . . . ?
C9 C10 C11 C12 -1(4) . . . . ?
C9 C10 C11 F8 -179(2) . . . . ?
C10S C11S C12S O3S 7(3) . . . . ?
C11 C12 C13 F10 179(2) . . . . ?
C11 C12 C13 C8 1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.792(2)
2 0.208(2)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2175267'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2022-05-27 deposited with the CCDC.	2022-09-14 downloaded from the CCDC.
;
_audit_creation_date             2022-05-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H57 Er F15 O6 P3, C4 H8 O'
_chemical_formula_sum            'C82 H65 Er F15 O7 P3'
_chemical_formula_weight         1707.51
_chemical_melting_point          ?
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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3834(3)
_cell_length_b                   13.1486(3)
_cell_length_c                   45.3406(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.0260(10)
_cell_angle_gamma                90
_cell_volume                     7372.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.659
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  0.3368
_exptl_absorpt_correction_T_min  0.2346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1128 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.6966.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3444
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            70715
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.834
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker Quest CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12267
_reflns_number_total             13600
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.234
_refine_diff_density_min         -5.360
_refine_diff_density_rms         0.473
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         13600
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.229
_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)+61.1962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1482
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9926(3)
 0.0074(3)
2. 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, All C(H,H,H,H,H,H) groups
3. Restrained distances
 C24'-C17 \\sim C17'-C24
 with sigma of 0.02
 O3-C17 \\sim O3-C17'
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C24') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F10) \\sim Ueq, Uanis(C10') \\sim Ueq, Uanis(C11') \\sim Ueq, Uanis(C12')
\\sim Ueq, Uanis(C13') \\sim Ueq, Uanis(C14') \\sim Ueq, Uanis(C15') \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(F8') \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C24) = Uanis(C24')
Uanis(C9') = Uanis(C9)
Uanis(F9) = Uanis(F9')
Uanis(F8) = Uanis(F8')
Uanis(F6) = Uanis(F6')
Uanis(F10) = Uanis(F10')
Uanis(F7) = Uanis(F7')
Uanis(C10') = Uanis(C10)
Uanis(C12') = Uanis(C12)
Uanis(C13') = Uanis(C13)
Uanis(C15) = Uanis(C15')
Uanis(C11') = Uanis(C11)
Uanis(C14) = Uanis(C14')
Uanis(C17) = Uanis(C17')
Uanis(C18') = Uanis(C18)
Uanis(C20) = Uanis(C20')
Uanis(C19) = Uanis(C19')
Uanis(C23') = Uanis(C23)
Uanis(C21') = Uanis(C21)
Uanis(C22) = Uanis(C22')
Uanis(F13') = Uanis(F13)
Uanis(F14) = Uanis(F14')
Uanis(F15) = Uanis(F15')
Uanis(F11) = Uanis(F11')
Uanis(F12') = Uanis(F12)
5. Others
 Sof(F11)=Sof(C17)=Sof(H17)=Sof(F12')=Sof(F13')=Sof(F14')=Sof(F15')=Sof(C21')=
 Sof(C22')=Sof(C23')=Sof(C18')=Sof(C19')=Sof(C20')=Sof(C24')=Sof(H24D)=
 Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(C18)=Sof(C19)=Sof(C20)=Sof(C21)=
 Sof(C22)=Sof(C23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(F11')=Sof(C17')=
 Sof(H17')=FVAR(1)
 Fixed Sof: H16A(0.5) H16B(0.5) H16C(0.5) H16D(0.5) H16E(0.5) H16F(0.5)
 F6'(0.5) F7'(0.5) F8'(0.5) F9'(0.5) F10'(0.5) C9'(0.5) H9'(0.5) C10'(0.5)
 C11'(0.5) C12'(0.5) C13'(0.5) C14'(0.5) C15'(0.5) F6(0.5) F7(0.5) F8(0.5)
 F9(0.5) F10(0.5) C9(0.5) H9(0.5) C11(0.5) C12(0.5) C13(0.5) C14(0.5) C15(0.5)
 C10(0.5)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C9'(H9'), C17(H17), C9(H9), C17'(H17')
6.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB)
6.c Me refined with riding coordinates:
 C24'(H24D,H24E,H24F)
6.d Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51),
 C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
  C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69),
 C70(H70), C71(H71), C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78)
6.e Fitted hexagon refined as free rotating group:
 C10'(C11',C12',C13',C14',C15'), C18(C19,C20,C21,C22,C23), C11(C12,C13,C14,C15,
 C10), C21'(C22',C23',C18',C19',C20')
6.f Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C16(H16D,H16E,H16F), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.43297(3) 0.71663(2) 0.36748(2) 0.02613(10) Uani 1 1 d . . . . .
P1 P 0.55525(16) 0.95160(14) 0.40225(4) 0.0294(4) Uani 1 1 d . . . . .
P2 P 0.33885(15) 0.86980(14) 0.30036(4) 0.0267(4) Uani 1 1 d . . . . .
P3 P 0.17687(16) 0.79066(17) 0.40390(4) 0.0362(5) Uani 1 1 d . . . . .
F1 F 0.6753(6) 0.4359(5) 0.34766(13) 0.082(2) Uani 1 1 d . . . . .
F2 F 0.7132(6) 0.3368(4) 0.29808(14) 0.0769(18) Uani 1 1 d . . . . .
F3 F 0.7697(5) 0.4397(5) 0.24961(11) 0.0669(16) Uani 1 1 d . . . . .
F4 F 0.7868(4) 0.6450(5) 0.25156(12) 0.0693(17) Uani 1 1 d . . . . .
F5 F 0.7412(4) 0.7471(4) 0.30033(14) 0.0653(16) Uani 1 1 d . . . . .
O1 O 0.5900(4) 0.7103(4) 0.35025(11) 0.0380(12) Uani 1 1 d . . . . .
O2 O 0.3588(5) 0.5954(5) 0.34416(12) 0.0550(17) Uani 1 1 d . . . . .
O3 O 0.4712(5) 0.6366(4) 0.40805(11) 0.0425(13) Uani 1 1 d D . . . .
O4 O 0.4786(4) 0.8710(4) 0.39132(10) 0.0309(11) Uani 1 1 d . . . . .
O5 O 0.3784(4) 0.8283(4) 0.32962(10) 0.0338(12) Uani 1 1 d . . . . .
O6 O 0.2652(4) 0.7554(4) 0.38513(11) 0.0418(14) Uani 1 1 d . . . . .
C1 C 0.6815(8) 0.6537(9) 0.3547(2) 0.066(3) Uani 1 1 d . . . . .
H1 H 0.6611 0.5989 0.3686 0.080 Uiso 1 1 calc R U . . .
C2 C 0.7074(6) 0.5972(7) 0.32631(17) 0.0400(19) Uani 1 1 d . . . . .
C3 C 0.7013(7) 0.4929(7) 0.32427(19) 0.048(2) Uani 1 1 d . . . . .
C4 C 0.7203(7) 0.4393(6) 0.2988(2) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.7488(6) 0.4910(7) 0.27448(16) 0.0386(19) Uani 1 1 d . . . . .
C6 C 0.7560(6) 0.5936(7) 0.27535(18) 0.043(2) Uani 1 1 d . . . . .
C7 C 0.7354(6) 0.6434(6) 0.30065(19) 0.0397(19) Uani 1 1 d . . . . .
C8 C 0.7743(8) 0.7023(10) 0.3692(2) 0.077(4) Uani 1 1 d . . . . .
H8A H 0.7966 0.7602 0.3573 0.115 Uiso 1 1 calc R U . . .
H8B H 0.8339 0.6534 0.3714 0.115 Uiso 1 1 calc R U . . .
H8C H 0.7554 0.7264 0.3887 0.115 Uiso 1 1 calc R U . . .
C16 C 0.4101(7) 0.5081(7) 0.30071(19) 0.048(2) Uani 1 1 d . . . . .
H16A H 0.4496 0.5639 0.2918 0.072 Uiso 0.5 1 calc R U P A 1
H16B H 0.3801 0.4631 0.2851 0.072 Uiso 0.5 1 calc R U P A 1
H16C H 0.4596 0.4694 0.3140 0.072 Uiso 0.5 1 calc R U P A 1
H16D H 0.4091 0.4415 0.2910 0.072 Uiso 0.5 1 calc R U P B 2
H16E H 0.4844 0.5339 0.3023 0.072 Uiso 0.5 1 calc R U P B 2
H16F H 0.3643 0.5556 0.2890 0.072 Uiso 0.5 1 calc R U P B 2
C25 C 0.6598(6) 0.9016(5) 0.42732(14) 0.0301(16) Uani 1 1 d . . . . .
C26 C 0.6420(6) 0.8084(6) 0.44064(15) 0.0335(17) Uani 1 1 d . . . . .
H26 H 0.5785 0.7703 0.4356 0.040 Uiso 1 1 calc R U . . .
C27 C 0.7182(7) 0.7717(6) 0.46144(17) 0.0416(19) Uani 1 1 d . . . . .
H27 H 0.7056 0.7086 0.4709 0.050 Uiso 1 1 calc R U . . .
C28 C 0.8118(6) 0.8244(6) 0.46880(17) 0.0396(19) Uani 1 1 d . . . . .
H28 H 0.8634 0.7977 0.4830 0.047 Uiso 1 1 calc R U . . .
C29 C 0.8297(7) 0.9169(6) 0.45524(16) 0.0401(19) Uani 1 1 d . . . . .
H29 H 0.8937 0.9543 0.4602 0.048 Uiso 1 1 calc R U . . .
C30 C 0.7545(7) 0.9547(6) 0.43445(16) 0.0388(19) Uani 1 1 d . . . . .
H30 H 0.7678 1.0175 0.4250 0.047 Uiso 1 1 calc R U . . .
C31 C 0.4861(6) 1.0496(5) 0.42174(15) 0.0326(17) Uani 1 1 d . . . . .
C32 C 0.5358(8) 1.1072(7) 0.44431(19) 0.054(2) Uani 1 1 d . . . . .
H32 H 0.6088 1.0948 0.4508 0.065 Uiso 1 1 calc R U . . .
C33 C 0.4758(11) 1.1841(8) 0.4574(2) 0.070(3) Uani 1 1 d . . . . .
H33 H 0.5091 1.2249 0.4726 0.083 Uiso 1 1 calc R U . . .
C34 C 0.3700(9) 1.2012(7) 0.4484(2) 0.061(3) Uani 1 1 d . . . . .
H34 H 0.3279 1.2483 0.4588 0.073 Uiso 1 1 calc R U . . .
C35 C 0.3262(8) 1.1512(8) 0.4250(2) 0.060(3) Uani 1 1 d . . . . .
H35 H 0.2552 1.1674 0.4175 0.072 Uiso 1 1 calc R U . . .
C36 C 0.3858(7) 1.0748(8) 0.41167(18) 0.051(2) Uani 1 1 d . . . . .
H36 H 0.3542 1.0398 0.3950 0.061 Uiso 1 1 calc R U . . .
C37 C 0.6188(6) 1.0146(6) 0.37250(14) 0.0313(16) Uani 1 1 d . . . . .
C38 C 0.6500(7) 1.1165(6) 0.37391(16) 0.0397(19) Uani 1 1 d . . . . .
H38 H 0.6382 1.1553 0.3911 0.048 Uiso 1 1 calc R U . . .
C39 C 0.6980(7) 1.1612(6) 0.35030(18) 0.046(2) Uani 1 1 d . . . . .
H39 H 0.7217 1.2299 0.3516 0.055 Uiso 1 1 calc R U . . .
C40 C 0.7112(7) 1.1065(6) 0.32511(17) 0.044(2) Uani 1 1 d . . . . .
H40 H 0.7418 1.1382 0.3087 0.052 Uiso 1 1 calc R U . . .
C41 C 0.6807(6) 1.0056(6) 0.32328(15) 0.0364(18) Uani 1 1 d . . . . .
H41 H 0.6912 0.9681 0.3058 0.044 Uiso 1 1 calc R U . . .
C42 C 0.6346(6) 0.9590(6) 0.34707(15) 0.0349(17) Uani 1 1 d . . . . .
H42 H 0.6141 0.8895 0.3459 0.042 Uiso 1 1 calc R U . . .
C43 C 0.3810(5) 0.9991(5) 0.29624(15) 0.0275(15) Uani 1 1 d . . . . .
C44 C 0.3905(6) 1.0606(6) 0.32151(16) 0.0350(17) Uani 1 1 d . . . . .
H44 H 0.3729 1.0337 0.3401 0.042 Uiso 1 1 calc R U . . .
C45 C 0.4253(7) 1.1595(6) 0.3195(2) 0.044(2) Uani 1 1 d . . . . .
H45 H 0.4308 1.2011 0.3366 0.053 Uiso 1 1 calc R U . . .
C46 C 0.4522(6) 1.1985(6) 0.2925(2) 0.047(2) Uani 1 1 d . . . . .
H46 H 0.4763 1.2669 0.2913 0.057 Uiso 1 1 calc R U . . .
C47 C 0.4445(7) 1.1394(6) 0.26739(19) 0.043(2) Uani 1 1 d . . . . .
H47 H 0.4630 1.1668 0.2489 0.051 Uiso 1 1 calc R U . . .
C48 C 0.4094(6) 1.0396(6) 0.26930(17) 0.0354(17) Uani 1 1 d . . . . .
H48 H 0.4048 0.9983 0.2521 0.042 Uiso 1 1 calc R U . . .
C49 C 0.3884(6) 0.8025(5) 0.26933(14) 0.0276(15) Uani 1 1 d . . . . .
C50 C 0.4988(6) 0.7923(6) 0.26724(17) 0.0398(18) Uani 1 1 d . . . . .
H50 H 0.5467 0.8182 0.2825 0.048 Uiso 1 1 calc R U . . .
C51 C 0.5401(7) 0.7444(6) 0.24306(18) 0.0408(19) Uani 1 1 d . . . . .
H51 H 0.6161 0.7394 0.2414 0.049 Uiso 1 1 calc R U . . .
C52 C 0.4702(7) 0.7042(6) 0.22133(16) 0.0394(18) Uani 1 1 d . . . . .
H52 H 0.4985 0.6705 0.2049 0.047 Uiso 1 1 calc R U . . .
C53 C 0.3601(7) 0.7124(7) 0.22329(16) 0.0420(19) Uani 1 1 d . . . . .
H53 H 0.3126 0.6843 0.2083 0.050 Uiso 1 1 calc R U . . .
C54 C 0.3184(6) 0.7616(6) 0.24721(15) 0.0333(17) Uani 1 1 d . . . . .
H54 H 0.2424 0.7676 0.2486 0.040 Uiso 1 1 calc R U . . .
C55 C 0.1931(6) 0.8671(5) 0.29608(14) 0.0267(15) Uani 1 1 d . . . . .
C56 C 0.1360(6) 0.9353(6) 0.27768(16) 0.0344(17) Uani 1 1 d . . . . .
H56 H 0.1737 0.9855 0.2672 0.041 Uiso 1 1 calc R U . . .
C57 C 0.0247(6) 0.9301(6) 0.27465(17) 0.0400(19) Uani 1 1 d . . . . .
H57 H -0.0145 0.9757 0.2618 0.048 Uiso 1 1 calc R U . . .
C58 C -0.0296(6) 0.8577(7) 0.29050(18) 0.0421(19) Uani 1 1 d . . . . .
H58 H -0.1063 0.8547 0.2887 0.051 Uiso 1 1 calc R U . . .
C59 C 0.0259(7) 0.7906(6) 0.30865(17) 0.0412(19) Uani 1 1 d . . . . .
H59 H -0.0122 0.7407 0.3191 0.049 Uiso 1 1 calc R U . . .
C60 C 0.1382(6) 0.7953(6) 0.31176(15) 0.0340(17) Uani 1 1 d . . . . .
H60 H 0.1769 0.7494 0.3246 0.041 Uiso 1 1 calc R U . . .
C61 C 0.0941(6) 0.8827(6) 0.38453(14) 0.0303(16) Uani 1 1 d . . . . .
C62 C 0.1463(6) 0.9517(6) 0.36693(16) 0.0371(18) Uani 1 1 d . . . . .
H62 H 0.2222 0.9465 0.3652 0.045 Uiso 1 1 calc R U . . .
C63 C 0.0897(7) 1.0276(6) 0.35193(17) 0.042(2) Uani 1 1 d . . . . .
H63 H 0.1264 1.0740 0.3399 0.051 Uiso 1 1 calc R U . . .
C64 C -0.0205(7) 1.0360(7) 0.35450(17) 0.046(2) Uani 1 1 d . . . . .
H64 H -0.0595 1.0892 0.3446 0.055 Uiso 1 1 calc R U . . .
C65 C -0.0741(7) 0.9676(7) 0.37142(17) 0.045(2) Uani 1 1 d . . . . .
H65 H -0.1502 0.9725 0.3727 0.054 Uiso 1 1 calc R U . . .
C66 C -0.0172(6) 0.8914(6) 0.38654(15) 0.0334(17) Uani 1 1 d . . . . .
H66 H -0.0545 0.8447 0.3984 0.040 Uiso 1 1 calc R U . . .
C67 C 0.0926(7) 0.6867(6) 0.41352(18) 0.0408(19) Uani 1 1 d . . . . .
C68 C 0.0850(10) 0.6026(7) 0.3953(2) 0.068(3) Uani 1 1 d . . . . .
H68 H 0.1264 0.5992 0.3783 0.081 Uiso 1 1 calc R U . . .
C69 C 0.0175(12) 0.5239(8) 0.4018(3) 0.091(4) Uani 1 1 d . . . . .
H69 H 0.0122 0.4662 0.3892 0.109 Uiso 1 1 calc R U . . .
C70 C -0.0428(10) 0.5276(7) 0.4265(3) 0.078(4) Uani 1 1 d . . . . .
H70 H -0.0902 0.4733 0.4307 0.094 Uiso 1 1 calc R U . . .
C71 C -0.0340(9) 0.6089(7) 0.4447(3) 0.075(4) Uani 1 1 d . . . . .
H71 H -0.0749 0.6113 0.4618 0.090 Uiso 1 1 calc R U . . .
C72 C 0.0337(8) 0.6882(7) 0.4386(2) 0.056(3) Uani 1 1 d . . . . .
H72 H 0.0400 0.7445 0.4517 0.067 Uiso 1 1 calc R U . . .
C73 C 0.2266(7) 0.8523(7) 0.43712(16) 0.0409(19) Uani 1 1 d . . . . .
C74 C 0.1654(7) 0.9277(7) 0.45014(16) 0.045(2) Uani 1 1 d . . . . .
H74 H 0.0952 0.9435 0.4420 0.054 Uiso 1 1 calc R U . . .
C75 C 0.2070(8) 0.9798(9) 0.47503(19) 0.062(3) Uani 1 1 d . . . . .
H75 H 0.1639 1.0291 0.4843 0.075 Uiso 1 1 calc R U . . .
C76 C 0.3086(10) 0.9600(9) 0.4861(2) 0.072(3) Uani 1 1 d . . . . .
H76 H 0.3375 0.9976 0.5025 0.086 Uiso 1 1 calc R U . . .
C77 C 0.3715(8) 0.8848(10) 0.47338(19) 0.068(3) Uani 1 1 d . . . . .
H77 H 0.4428 0.8716 0.4812 0.081 Uiso 1 1 calc R U . . .
C78 C 0.3285(7) 0.8284(8) 0.44885(18) 0.056(3) Uani 1 1 d . . . . .
H78 H 0.3690 0.7751 0.4406 0.067 Uiso 1 1 calc R U . . .
F6' F 0.0962(10) 0.5581(8) 0.3012(2) 0.055(2) Uani 0.5 1 d . . P C 1
F7' F -0.0530(9) 0.4264(12) 0.3174(3) 0.082(3) Uani 0.5 1 d . . P C 1
F8' F 0.0034(11) 0.2686(11) 0.3520(3) 0.085(3) Uani 0.5 1 d . U P C 1
F9' F 0.2170(12) 0.2397(9) 0.3704(3) 0.074(3) Uani 0.5 1 d . . P C 1
F10' F 0.3654(9) 0.3720(7) 0.3543(2) 0.0505(18) Uani 0.5 1 d . . P C 1
F11 F 0.310(4) 0.450(3) 0.4105(8) 0.087(3) Uani 0.200(11) 1 d . . P D 1
F12 F 0.1500(11) 0.4016(17) 0.4647(6) 0.107(4) Uani 0.800(11) 1 d . . P D 1
F13 F 0.1752(10) 0.5176(11) 0.5106(3) 0.107(5) Uani 0.800(11) 1 d . . P D 1
F14 F 0.3476(12) 0.6432(9) 0.5164(2) 0.123(6) Uani 0.800(11) 1 d . . P D 1
F15 F 0.4894(7) 0.6482(7) 0.4736(2) 0.072(3) Uani 0.800(11) 1 d . . P D 1
C9' C 0.3187(14) 0.5512(12) 0.3180(3) 0.039(3) Uani 0.5 1 d . . P C 1
H9' H 0.2787 0.6037 0.3058 0.046 Uiso 0.5 1 calc R U P C 1
C10' C 0.2384(8) 0.4671(9) 0.3270(3) 0.030(3) Uani 0.5 1 d G U P C 1
C11' C 0.1320(10) 0.4846(8) 0.3170(3) 0.033(3) Uani 0.5 1 d G U P C 1
C12' C 0.0505(6) 0.4194(10) 0.3252(3) 0.038(3) Uani 0.5 1 d G U P C 1
C13' C 0.0754(9) 0.3367(9) 0.3434(3) 0.040(3) Uani 0.5 1 d G U P C 1
C14' C 0.1818(10) 0.3192(8) 0.3534(2) 0.036(3) Uani 0.5 1 d G U P C 1
C15' C 0.2633(7) 0.3844(10) 0.3452(3) 0.031(3) Uani 0.5 1 d G U P C 1
C17 C 0.502(4) 0.557(3) 0.4264(10) 0.053(3) Uani 0.200(11) 1 d D U P D 1
H17 H 0.5533 0.5882 0.4416 0.063 Uiso 0.200(11) 1 calc R U P D 1
C18 C 0.3894(13) 0.5321(13) 0.4447(2) 0.058(3) Uani 0.800(11) 1 d G . P D 1
C19 C 0.2999(15) 0.4685(15) 0.4416(3) 0.060(5) Uani 0.800(11) 1 d G . P D 1
C20 C 0.2278(11) 0.4628(13) 0.4640(4) 0.071(4) Uani 0.800(11) 1 d G . P D 1
C21 C 0.2451(9) 0.5208(11) 0.4895(3) 0.073(5) Uani 0.800(11) 1 d G . P D 1
C22 C 0.3347(10) 0.5845(8) 0.4925(2) 0.066(4) Uani 0.800(11) 1 d G . P D 1
C23 C 0.4068(10) 0.5901(8) 0.4701(3) 0.059(4) Uani 0.800(11) 1 d G . P D 1
C24 C 0.5492(15) 0.4722(13) 0.4188(4) 0.098(6) Uani 0.800(11) 1 d D . P D 1
H24A H 0.4970 0.4295 0.4075 0.147 Uiso 0.800(11) 1 calc R U P D 1
H24B H 0.5758 0.4357 0.4366 0.147 Uiso 0.800(11) 1 calc R U P D 1
H24C H 0.6101 0.4880 0.4066 0.147 Uiso 0.800(11) 1 calc R U P D 1
F6 F 0.1801(10) 0.5694(8) 0.2970(2) 0.055(2) Uani 0.5 1 d . . P C 2
F7 F -0.0168(9) 0.4955(12) 0.3013(3) 0.082(3) Uani 0.5 1 d . . P C 2
F8 F -0.0551(11) 0.3385(11) 0.3390(3) 0.085(3) Uani 0.5 1 d . . P C 2
F9 F 0.1159(12) 0.2532(9) 0.3717(3) 0.074(3) Uani 0.5 1 d . . P C 2
F10 F 0.3159(9) 0.3228(7) 0.3659(2) 0.0505(18) Uani 0.5 1 d . U P C 2
F11' F 0.2684(9) 0.4123(6) 0.41890(18) 0.087(3) Uani 0.800(11) 1 d . . P D 2
F12' F 0.115(6) 0.399(8) 0.461(3) 0.107(4) Uani 0.200(11) 1 d . . P D 2
F13' F 0.231(5) 0.511(6) 0.5199(14) 0.107(5) Uani 0.200(11) 1 d . . P D 2
F14' F 0.415(5) 0.599(4) 0.5169(11) 0.123(6) Uani 0.200(11) 1 d . . P D 2
F15' F 0.528(3) 0.603(3) 0.4686(10) 0.072(3) Uani 0.200(11) 1 d . . P D 2
C9 C 0.3674(14) 0.4974(12) 0.3314(3) 0.039(3) Uani 0.5 1 d . . P C 2
H9 H 0.4213 0.4574 0.3438 0.046 Uiso 0.5 1 calc R U P C 2
C11 C 0.1748(10) 0.4902(9) 0.3151(3) 0.033(3) Uani 0.5 1 d G . P C 2
C12 C 0.0686(8) 0.4571(10) 0.3166(3) 0.038(3) Uani 0.5 1 d G U P C 2
C13 C 0.0446(7) 0.3772(10) 0.3352(3) 0.040(3) Uani 0.5 1 d G U P C 2
C14 C 0.1268(10) 0.3303(8) 0.3523(2) 0.036(3) Uani 0.5 1 d G U P C 2
C15 C 0.2330(8) 0.3634(9) 0.3508(3) 0.031(3) Uani 0.5 1 d G U P C 2
C10 C 0.2570(6) 0.4433(10) 0.3321(3) 0.030(3) Uani 0.5 1 d G U P C 2
C17' C 0.4524(11) 0.5374(8) 0.4153(3) 0.053(3) Uani 0.800(11) 1 d D . P D 2
H17' H 0.4293 0.4951 0.3977 0.063 Uiso 0.800(11) 1 calc R U P D 2
C21' C 0.291(4) 0.509(5) 0.4948(14) 0.073(5) Uani 0.200(11) 1 d G . P D 2
C22' C 0.392(4) 0.553(4) 0.4926(10) 0.066(4) Uani 0.200(11) 1 d G . P D 2
C23' C 0.437(5) 0.561(4) 0.4652(13) 0.059(4) Uani 0.200(11) 1 d G . P D 2
C18' C 0.381(7) 0.525(6) 0.4400(11) 0.058(3) Uani 0.200(11) 1 d G . P D 2
C19' C 0.279(7) 0.481(8) 0.4422(16) 0.060(5) Uani 0.200(11) 1 d G . P D 2
C20' C 0.234(5) 0.474(7) 0.470(2) 0.071(4) Uani 0.200(11) 1 d G . P D 2
C24' C 0.596(4) 0.496(5) 0.4333(18) 0.098(6) Uani 0.200(11) 1 d D U P D 2
H24D H 0.5933 0.4243 0.4396 0.147 Uiso 0.200(11) 1 calc R U P D 2
H24E H 0.6516 0.5033 0.4188 0.147 Uiso 0.200(11) 1 calc R U P D 2
H24F H 0.6150 0.5385 0.4505 0.147 Uiso 0.200(11) 1 calc R U P D 2
O1S O -0.0146(8) 1.1446(8) 0.4610(2) 0.110(3) Uani 1 1 d . . . . .
C1S C 0.0089(11) 1.1810(10) 0.4326(3) 0.084(4) Uani 1 1 d . . . . .
H1SA H 0.0311 1.1240 0.4200 0.101 Uiso 1 1 calc R U . . .
H1SB H 0.0686 1.2311 0.4342 0.101 Uiso 1 1 calc R U . . .
C2S C -0.0888(11) 1.2285(9) 0.4199(3) 0.084(4) Uani 1 1 d . . . . .
H2SA H -0.1255 1.1828 0.4051 0.101 Uiso 1 1 calc R U . . .
H2SB H -0.0713 1.2932 0.4100 0.101 Uiso 1 1 calc R U . . .
C3S C -0.1610(10) 1.2480(9) 0.4456(3) 0.078(3) Uani 1 1 d . . . . .
H3SA H -0.1827 1.3203 0.4466 0.094 Uiso 1 1 calc R U . . .
H3SB H -0.2265 1.2047 0.4443 0.094 Uiso 1 1 calc R U . . .
C4S C -0.0855(13) 1.2183(13) 0.4719(3) 0.108(5) Uani 1 1 d . . . . .
H4SA H -0.0445 1.2782 0.4796 0.130 Uiso 1 1 calc R U . . .
H4SB H -0.1270 1.1895 0.4880 0.130 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.136(5) . ?
Er1 O2 2.098(5) . ?
Er1 O3 2.150(5) . ?
Er1 O4 2.354(5) . ?
Er1 O5 2.332(5) . ?
Er1 O6 2.322(5) . ?
P1 O4 1.490(5) . ?
P1 C25 1.801(8) . ?
P1 C31 1.804(8) . ?
P1 C37 1.799(7) . ?
P2 O5 1.493(5) . ?
P2 C43 1.792(7) . ?
P2 C49 1.797(7) . ?
P2 C55 1.805(7) . ?
P3 O6 1.494(5) . ?
P3 C61 1.787(8) . ?
P3 C67 1.787(8) . ?
P3 C73 1.791(8) . ?
F1 C3 1.351(9) . ?
F2 C4 1.351(9) . ?
F3 C5 1.351(9) . ?
F4 C6 1.345(9) . ?
F5 C7 1.365(9) . ?
O1 C1 1.361(10) . ?
O2 C9' 1.387(16) . ?
O2 C9 1.418(17) . ?
O3 C17 1.38(2) . ?
O3 C17' 1.368(12) . ?
C1 H1 1.0000 . ?
C1 C2 1.533(11) . ?
C1 C8 1.444(13) . ?
C2 C3 1.376(12) . ?
C2 C7 1.373(11) . ?
C3 C4 1.382(12) . ?
C4 C5 1.359(11) . ?
C5 C6 1.352(12) . ?
C6 C7 1.357(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C16 C9' 1.522(18) . ?
C16 C9 1.520(17) . ?
C25 C26 1.390(10) . ?
C25 C30 1.388(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(11) . ?
C31 C36 1.342(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.403(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(15) . ?
C34 H34 0.9500 . ?
C34 C35 1.340(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.402(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(10) . ?
C37 C42 1.388(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.367(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.402(10) . ?
C43 C48 1.395(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.375(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(12) . ?
C46 H46 0.9500 . ?
C46 C47 1.379(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(10) . ?
C49 C54 1.398(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.385(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.382(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.376(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(10) . ?
C55 C60 1.383(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.380(11) . ?
C57 H57 0.9500 . ?
C57 C58 1.388(11) . ?
C58 H58 0.9500 . ?
C58 C59 1.367(12) . ?
C59 H59 0.9500 . ?
C59 C60 1.392(11) . ?
C60 H60 0.9500 . ?
C61 C62 1.390(10) . ?
C61 C66 1.391(10) . ?
C62 H62 0.9500 . ?
C62 C63 1.378(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.380(12) . ?
C64 H64 0.9500 . ?
C64 C65 1.376(12) . ?
C65 H65 0.9500 . ?
C65 C66 1.385(11) . ?
C66 H66 0.9500 . ?
C67 C68 1.380(12) . ?
C67 C72 1.383(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.372(14) . ?
C69 H69 0.9500 . ?
C69 C70 1.378(14) . ?
C70 H70 0.9500 . ?
C70 C71 1.352(14) . ?
C71 H71 0.9500 . ?
C71 C72 1.374(13) . ?
C72 H72 0.9500 . ?
C73 C74 1.397(12) . ?
C73 C78 1.379(12) . ?
C74 H74 0.9500 . ?
C74 C75 1.395(12) . ?
C75 H75 0.9500 . ?
C75 C76 1.354(14) . ?
C76 H76 0.9500 . ?
C76 C77 1.402(15) . ?
C77 H77 0.9500 . ?
C77 C78 1.417(13) . ?
C78 H78 0.9500 . ?
F6' C11' 1.269(13) . ?
F7' C12' 1.314(13) . ?
F8' C13' 1.337(14) . ?
F9' C14' 1.356(15) . ?
F10' C15' 1.318(13) . ?
F11 C19 1.44(4) . ?
F12 C20 1.257(19) . ?
F13 C21 1.325(16) . ?
F14 C22 1.334(13) . ?
F15 C23 1.279(13) . ?
C9' H9' 1.0000 . ?
C9' C10' 1.555(17) . ?
C10' C11' 1.3900 . ?
C10' C15' 1.3900 . ?
C11' C12' 1.3900 . ?
C12' C13' 1.3900 . ?
C13' C14' 1.3900 . ?
C14' C15' 1.3900 . ?
C17 H17 1.0000 . ?
C17 C18 1.69(5) . ?
C17 C24 1.32(4) . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
F6 C11 1.329(13) . ?
F7 C12 1.332(15) . ?
F8 C13 1.355(14) . ?
F9 C14 1.353(13) . ?
F10 C15 1.317(13) . ?
F11' C19' 1.40(6) . ?
F12' C20' 1.80(8) . ?
F13' C21' 1.39(8) . ?
F14' C22' 1.28(7) . ?
F15' C23' 1.25(7) . ?
C9 H9 1.0000 . ?
C9 C10 1.544(17) . ?
C11 C12 1.3900 . ?
C11 C10 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C10 1.3900 . ?
C17' H17' 1.0000 . ?
C17' C18' 1.48(6) . ?
C17' C24' 2.00(5) . ?
C21' C22' 1.3900 . ?
C21' C20' 1.3900 . ?
C22' C23' 1.3900 . ?
C23' C18' 1.3900 . ?
C18' C19' 1.3900(11) . ?
C19' C20' 1.3900 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
O1S C1S 1.417(14) . ?
O1S C4S 1.414(17) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.454(17) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.529(15) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.527(18) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O3 97.5(2) . . ?
O1 Er1 O4 90.02(18) . . ?
O1 Er1 O5 89.40(19) . . ?
O1 Er1 O6 169.5(2) . . ?
O2 Er1 O1 99.7(2) . . ?
O2 Er1 O3 97.5(2) . . ?
O2 Er1 O4 167.1(2) . . ?
O2 Er1 O5 90.3(2) . . ?
O2 Er1 O6 88.0(2) . . ?
O3 Er1 O4 89.56(19) . . ?
O3 Er1 O5 168.6(2) . . ?
O3 Er1 O6 88.5(2) . . ?
O5 Er1 O4 81.28(17) . . ?
O6 Er1 O4 81.39(18) . . ?
O6 Er1 O5 83.43(18) . . ?
O4 P1 C25 112.0(3) . . ?
O4 P1 C31 111.1(3) . . ?
O4 P1 C37 112.0(3) . . ?
C25 P1 C31 107.2(3) . . ?
C37 P1 C25 108.2(3) . . ?
C37 P1 C31 106.0(3) . . ?
O5 P2 C43 110.8(3) . . ?
O5 P2 C49 114.0(3) . . ?
O5 P2 C55 111.6(3) . . ?
C43 P2 C49 105.8(3) . . ?
C43 P2 C55 107.6(3) . . ?
C49 P2 C55 106.7(3) . . ?
O6 P3 C61 110.4(3) . . ?
O6 P3 C67 110.8(3) . . ?
O6 P3 C73 113.0(4) . . ?
C61 P3 C67 108.1(4) . . ?
C61 P3 C73 105.6(4) . . ?
C67 P3 C73 108.7(4) . . ?
C1 O1 Er1 137.3(6) . . ?
C9' O2 Er1 151.1(8) . . ?
C9 O2 Er1 148.8(8) . . ?
C17 O3 Er1 158(2) . . ?
C17' O3 Er1 129.7(7) . . ?
P1 O4 Er1 154.1(3) . . ?
P2 O5 Er1 162.4(3) . . ?
P3 O6 Er1 163.6(3) . . ?
O1 C1 H1 104.6 . . ?
O1 C1 C2 110.6(7) . . ?
O1 C1 C8 117.5(9) . . ?
C2 C1 H1 104.6 . . ?
C8 C1 H1 104.6 . . ?
C8 C1 C2 113.6(8) . . ?
C3 C2 C1 121.7(9) . . ?
C7 C2 C1 124.7(9) . . ?
C7 C2 C3 113.6(7) . . ?
F1 C3 C2 120.9(8) . . ?
F1 C3 C4 115.6(8) . . ?
C2 C3 C4 123.5(8) . . ?
F2 C4 C3 121.0(8) . . ?
F2 C4 C5 119.9(8) . . ?
C5 C4 C3 119.1(8) . . ?
F3 C5 C4 119.8(8) . . ?
F3 C5 C6 120.5(7) . . ?
C6 C5 C4 119.7(7) . . ?
F4 C6 C5 119.9(8) . . ?
F4 C6 C7 120.6(8) . . ?
C5 C6 C7 119.4(7) . . ?
F5 C7 C2 117.9(8) . . ?
C6 C7 F5 117.5(8) . . ?
C6 C7 C2 124.7(8) . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C9' C16 H16A 109.5 . . ?
C9' C16 H16B 109.5 . . ?
C9' C16 H16C 109.5 . . ?
C9 C16 H16D 109.5 . . ?
C9 C16 H16E 109.5 . . ?
C9 C16 H16F 109.5 . . ?
C26 C25 P1 118.1(6) . . ?
C30 C25 P1 122.3(6) . . ?
C30 C25 C26 119.6(7) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.0(7) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.7(8) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.1(8) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(8) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.6(8) . . ?
C29 C30 H30 119.7 . . ?
C32 C31 P1 123.2(7) . . ?
C36 C31 P1 117.6(6) . . ?
C36 C31 C32 118.8(8) . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.7(10) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.9(10) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(9) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.5(9) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 121.9(8) . . ?
C31 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C38 C37 P1 122.6(6) . . ?
C42 C37 P1 117.8(6) . . ?
C42 C37 C38 119.5(7) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.1(7) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.9(8) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(7) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(7) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 119.7(7) . . ?
C37 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 P2 118.3(5) . . ?
C48 C43 P2 122.8(6) . . ?
C48 C43 C44 118.8(7) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(7) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.1(8) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(8) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.3(8) . . ?
C48 C47 H47 120.3 . . ?
C43 C48 H48 119.7 . . ?
C47 C48 C43 120.6(7) . . ?
C47 C48 H48 119.7 . . ?
C50 C49 P2 118.8(5) . . ?
C50 C49 C54 119.4(7) . . ?
C54 C49 P2 121.8(5) . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.4(7) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.7(7) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.7(7) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.9(7) . . ?
C54 C53 H53 120.1 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 119.9(7) . . ?
C53 C54 H54 120.0 . . ?
C56 C55 P2 121.7(5) . . ?
C60 C55 P2 118.3(6) . . ?
C60 C55 C56 120.0(7) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.1(7) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.3 . . ?
C56 C57 C58 119.4(8) . . ?
C58 C57 H57 120.3 . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.9(7) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0(7) . . ?
C60 C59 H59 120.0 . . ?
C55 C60 C59 119.6(7) . . ?
C55 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C62 C61 P3 116.9(6) . . ?
C62 C61 C66 118.5(7) . . ?
C66 C61 P3 124.6(6) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 121.1(7) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 H63 120.1 . . ?
C62 C63 C64 119.7(8) . . ?
C64 C63 H63 120.1 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.2(8) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 119.9 . . ?
C64 C65 C66 120.1(8) . . ?
C66 C65 H65 119.9 . . ?
C61 C66 H66 119.8 . . ?
C65 C66 C61 120.4(7) . . ?
C65 C66 H66 119.8 . . ?
C68 C67 P3 119.3(6) . . ?
C68 C67 C72 118.7(8) . . ?
C72 C67 P3 122.0(6) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0(9) . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 119.7 . . ?
C68 C69 C70 120.6(10) . . ?
C70 C69 H69 119.7 . . ?
C69 C70 H70 120.2 . . ?
C71 C70 C69 119.6(10) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 119.8 . . ?
C70 C71 C72 120.4(9) . . ?
C72 C71 H71 119.8 . . ?
C67 C72 H72 119.7 . . ?
C71 C72 C67 120.6(9) . . ?
C71 C72 H72 119.7 . . ?
C74 C73 P3 120.4(6) . . ?
C78 C73 P3 119.2(7) . . ?
C78 C73 C74 120.3(8) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 C73 120.3(9) . . ?
C75 C74 H74 119.8 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.0(10) . . ?
C76 C75 H75 120.0 . . ?
C75 C76 H76 119.7 . . ?
C75 C76 C77 120.7(10) . . ?
C77 C76 H76 119.7 . . ?
C76 C77 H77 120.1 . . ?
C76 C77 C78 119.8(10) . . ?
C78 C77 H77 120.1 . . ?
C73 C78 C77 118.8(9) . . ?
C73 C78 H78 120.6 . . ?
C77 C78 H78 120.6 . . ?
O2 C9' C16 110.8(12) . . ?
O2 C9' H9' 109.3 . . ?
O2 C9' C10' 106.2(11) . . ?
C16 C9' H9' 109.3 . . ?
C16 C9' C10' 111.9(12) . . ?
C10' C9' H9' 109.3 . . ?
C11' C10' C9' 113.9(10) . . ?
C11' C10' C15' 120.0 . . ?
C15' C10' C9' 125.9(10) . . ?
F6' C11' C10' 127.4(11) . . ?
F6' C11' C12' 112.5(11) . . ?
C12' C11' C10' 120.0 . . ?
F7' C12' C11' 126.7(13) . . ?
F7' C12' C13' 113.3(13) . . ?
C13' C12' C11' 120.0 . . ?
F8' C13' C12' 124.5(12) . . ?
F8' C13' C14' 115.5(12) . . ?
C12' C13' C14' 120.0 . . ?
F9' C14' C13' 125.7(11) . . ?
F9' C14' C15' 114.3(11) . . ?
C15' C14' C13' 120.0 . . ?
F10' C15' C10' 117.5(10) . . ?
F10' C15' C14' 122.5(10) . . ?
C14' C15' C10' 120.0 . . ?
O3 C17 H17 104.6 . . ?
O3 C17 C18 104(3) . . ?
C18 C17 H17 104.6 . . ?
C24 C17 O3 127(4) . . ?
C24 C17 H17 104.6 . . ?
C24 C17 C18 111(3) . . ?
C19 C18 C17 138(2) . . ?
C19 C18 C23 120.0 . . ?
C23 C18 C17 102(2) . . ?
C18 C19 F11 95(2) . . ?
C20 C19 F11 143(2) . . ?
C20 C19 C18 120.0 . . ?
F12 C20 C19 125.1(18) . . ?
F12 C20 C21 114.6(18) . . ?
C19 C20 C21 120.0 . . ?
F13 C21 C20 120.2(11) . . ?
F13 C21 C22 119.8(11) . . ?
C22 C21 C20 120.0 . . ?
F14 C22 C21 119.3(9) . . ?
F14 C22 C23 120.6(9) . . ?
C23 C22 C21 120.0 . . ?
F15 C23 C18 121.1(9) . . ?
F15 C23 C22 118.9(9) . . ?
C22 C23 C18 120.0 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C9 C16 109.1(11) . . ?
O2 C9 H9 108.1 . . ?
O2 C9 C10 108.9(12) . . ?
C16 C9 H9 108.1 . . ?
C16 C9 C10 114.4(12) . . ?
C10 C9 H9 108.1 . . ?
F6 C11 C12 110.7(10) . . ?
F6 C11 C10 129.2(10) . . ?
C12 C11 C10 120.0 . . ?
F7 C12 C11 125.7(12) . . ?
F7 C12 C13 114.3(12) . . ?
C11 C12 C13 120.0 . . ?
F8 C13 C12 126.0(12) . . ?
F8 C13 C14 114.0(12) . . ?
C14 C13 C12 120.0 . . ?
F9 C14 C13 126.8(11) . . ?
F9 C14 C15 113.2(11) . . ?
C13 C14 C15 120.0 . . ?
F10 C15 C14 124.1(10) . . ?
F10 C15 C10 115.9(10) . . ?
C10 C15 C14 120.0 . . ?
C11 C10 C9 114.0(10) . . ?
C15 C10 C9 125.5(10) . . ?
C15 C10 C11 120.0 . . ?
O3 C17' H17' 112.6 . . ?
O3 C17' C18' 114(3) . . ?
O3 C17' C24' 102(2) . . ?
C18' C17' H17' 112.6 . . ?
C18' C17' C24' 103(4) . . ?
C24' C17' H17' 112.6 . . ?
C22' C21' F13' 125(5) . . ?
C22' C21' C20' 120.0 . . ?
C20' C21' F13' 114(5) . . ?
F14' C22' C21' 107(4) . . ?
F14' C22' C23' 131(5) . . ?
C21' C22' C23' 120.0 . . ?
F15' C23' C22' 109(5) . . ?
F15' C23' C18' 131(5) . . ?
C18' C23' C22' 120.00(6) . . ?
C23' C18' C17' 107(5) . . ?
C23' C18' C19' 120.0 . . ?
C19' C18' C17' 133(5) . . ?
C18' C19' F11' 105(6) . . ?
C18' C19' C20' 120.0 . . ?
C20' C19' F11' 127(7) . . ?
C21' C20' F12' 138(7) . . ?
C19' C20' F12' 102(7) . . ?
C19' C20' C21' 120.00(6) . . ?
C17' C24' H24D 109.5 . . ?
C17' C24' H24E 109.5 . . ?
C17' C24' H24F 109.5 . . ?
H24D C24' H24E 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C4S O1S C1S 104.4(10) . . ?
O1S C1S H1SA 110.2 . . ?
O1S C1S H1SB 110.2 . . ?
O1S C1S C2S 107.4(10) . . ?
H1SA C1S H1SB 108.5 . . ?
C2S C1S H1SA 110.2 . . ?
C2S C1S H1SB 110.2 . . ?
C1S C2S H2SA 110.5 . . ?
C1S C2S H2SB 110.5 . . ?
C1S C2S C3S 106.0(11) . . ?
H2SA C2S H2SB 108.7 . . ?
C3S C2S H2SA 110.5 . . ?
C3S C2S H2SB 110.5 . . ?
C2S C3S H3SA 111.5 . . ?
C2S C3S H3SB 111.5 . . ?
H3SA C3S H3SB 109.3 . . ?
C4S C3S C2S 101.3(11) . . ?
C4S C3S H3SA 111.5 . . ?
C4S C3S H3SB 111.5 . . ?
O1S C4S C3S 105.5(11) . . ?
O1S C4S H4SA 110.6 . . ?
O1S C4S H4SB 110.6 . . ?
C3S C4S H4SA 110.6 . . ?
C3S C4S H4SB 110.6 . . ?
H4SA C4S H4SB 108.8 . . ?

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
_geom_torsion_publ_flag
Er1 O1 C1 C2 118.4(8) . . . . ?
Er1 O1 C1 C8 -109.0(11) . . . . ?
Er1 O2 C9' C16 79(2) . . . . ?
Er1 O2 C9' C10' -159.1(11) . . . . ?
Er1 O2 C9 C16 -83.8(17) . . . . ?
Er1 O2 C9 C10 150.6(10) . . . . ?
Er1 O3 C17 C18 -114(5) . . . . ?
Er1 O3 C17 C24 15(11) . . . . ?
Er1 O3 C17' C18' -118(4) . . . . ?
Er1 O3 C17' C24' 132(2) . . . . ?
P1 C25 C26 C27 -175.8(5) . . . . ?
P1 C25 C30 C29 175.7(6) . . . . ?
P1 C31 C32 C33 177.8(7) . . . . ?
P1 C31 C36 C35 -178.9(8) . . . . ?
P1 C37 C38 C39 -179.6(7) . . . . ?
P1 C37 C42 C41 178.2(6) . . . . ?
P2 C43 C44 C45 178.3(6) . . . . ?
P2 C43 C48 C47 -178.2(6) . . . . ?
P2 C49 C50 C51 -177.4(6) . . . . ?
P2 C49 C54 C53 178.4(6) . . . . ?
P2 C55 C56 C57 179.1(6) . . . . ?
P2 C55 C60 C59 -179.3(5) . . . . ?
P3 C61 C62 C63 -177.8(6) . . . . ?
P3 C61 C66 C65 177.8(6) . . . . ?
P3 C67 C68 C69 -177.6(10) . . . . ?
P3 C67 C72 C71 177.2(9) . . . . ?
P3 C73 C74 C75 -176.3(7) . . . . ?
P3 C73 C78 C77 173.7(7) . . . . ?
F1 C3 C4 F2 -0.2(13) . . . . ?
F1 C3 C4 C5 -178.8(8) . . . . ?
F2 C4 C5 F3 0.1(13) . . . . ?
F2 C4 C5 C6 -179.9(8) . . . . ?
F3 C5 C6 F4 -1.7(12) . . . . ?
F3 C5 C6 C7 -179.5(7) . . . . ?
F4 C6 C7 F5 3.6(12) . . . . ?
F4 C6 C7 C2 -177.5(7) . . . . ?
O1 C1 C2 C3 -112.7(10) . . . . ?
O1 C1 C2 C7 65.3(12) . . . . ?
O2 C9' C10' C11' 116.1(11) . . . . ?
O2 C9' C10' C15' -58.9(16) . . . . ?
O2 C9 C10 C11 64.2(13) . . . . ?
O2 C9 C10 C15 -107.2(13) . . . . ?
O3 C17 C18 C19 93(3) . . . . ?
O3 C17 C18 C23 -94(3) . . . . ?
O3 C17' C18' C23' -68(4) . . . . ?
O3 C17' C18' C19' 117(4) . . . . ?
O4 P1 C25 C26 -19.2(6) . . . . ?
O4 P1 C25 C30 163.2(6) . . . . ?
O4 P1 C31 C32 151.2(7) . . . . ?
O4 P1 C31 C36 -36.1(7) . . . . ?
O4 P1 C37 C38 148.6(6) . . . . ?
O4 P1 C37 C42 -30.0(7) . . . . ?
O5 P2 C43 C44 -32.5(7) . . . . ?
O5 P2 C43 C48 144.4(6) . . . . ?
O5 P2 C49 C50 -55.9(7) . . . . ?
O5 P2 C49 C54 125.0(6) . . . . ?
O5 P2 C55 C56 153.4(6) . . . . ?
O5 P2 C55 C60 -26.4(6) . . . . ?
O6 P3 C61 C62 -38.1(7) . . . . ?
O6 P3 C61 C66 143.8(6) . . . . ?
O6 P3 C67 C68 -25.7(9) . . . . ?
O6 P3 C67 C72 154.9(8) . . . . ?
O6 P3 C73 C74 150.8(6) . . . . ?
O6 P3 C73 C78 -25.9(8) . . . . ?
C1 C2 C3 F1 -2.2(13) . . . . ?
C1 C2 C3 C4 177.7(8) . . . . ?
C1 C2 C7 F5 0.4(12) . . . . ?
C1 C2 C7 C6 -178.4(8) . . . . ?
C2 C3 C4 F2 179.9(8) . . . . ?
C2 C3 C4 C5 1.3(14) . . . . ?
C3 C2 C7 F5 178.6(7) . . . . ?
C3 C2 C7 C6 -0.3(12) . . . . ?
C3 C4 C5 F3 178.8(8) . . . . ?
C3 C4 C5 C6 -1.3(13) . . . . ?
C4 C5 C6 F4 178.3(7) . . . . ?
C4 C5 C6 C7 0.5(13) . . . . ?
C5 C6 C7 F5 -178.6(7) . . . . ?
C5 C6 C7 C2 0.3(13) . . . . ?
C7 C2 C3 F1 179.6(8) . . . . ?
C7 C2 C3 C4 -0.5(13) . . . . ?
C8 C1 C2 C3 112.8(12) . . . . ?
C8 C1 C2 C7 -69.3(13) . . . . ?
C16 C9' C10' C11' -122.9(11) . . . . ?
C16 C9' C10' C15' 62.1(15) . . . . ?
C16 C9 C10 C11 -58.1(14) . . . . ?
C16 C9 C10 C15 130.4(12) . . . . ?
C25 P1 O4 Er1 -58.1(7) . . . . ?
C25 P1 C31 C32 28.6(8) . . . . ?
C25 P1 C31 C36 -158.8(7) . . . . ?
C25 P1 C37 C38 -87.5(7) . . . . ?
C25 P1 C37 C42 94.0(6) . . . . ?
C25 C26 C27 C28 -1.2(11) . . . . ?
C26 C25 C30 C29 -1.8(11) . . . . ?
C26 C27 C28 C29 0.6(12) . . . . ?
C27 C28 C29 C30 -0.5(11) . . . . ?
C28 C29 C30 C25 1.2(11) . . . . ?
C30 C25 C26 C27 1.8(10) . . . . ?
C31 P1 O4 Er1 -178.0(6) . . . . ?
C31 P1 C25 C26 102.9(6) . . . . ?
C31 P1 C25 C30 -74.7(6) . . . . ?
C31 P1 C37 C38 27.2(8) . . . . ?
C31 P1 C37 C42 -151.4(6) . . . . ?
C31 C32 C33 C34 1.1(15) . . . . ?
C32 C31 C36 C35 -5.9(14) . . . . ?
C32 C33 C34 C35 -6.9(17) . . . . ?
C33 C34 C35 C36 6.3(17) . . . . ?
C34 C35 C36 C31 0.1(16) . . . . ?
C36 C31 C32 C33 5.2(13) . . . . ?
C37 P1 O4 Er1 63.7(7) . . . . ?
C37 P1 C25 C26 -143.1(5) . . . . ?
C37 P1 C25 C30 39.2(7) . . . . ?
C37 P1 C31 C32 -86.9(7) . . . . ?
C37 P1 C31 C36 85.8(7) . . . . ?
C37 C38 C39 C40 2.4(13) . . . . ?
C38 C37 C42 C41 -0.4(12) . . . . ?
C38 C39 C40 C41 -2.3(14) . . . . ?
C39 C40 C41 C42 0.8(13) . . . . ?
C40 C41 C42 C37 0.5(12) . . . . ?
C42 C37 C38 C39 -1.1(12) . . . . ?
C43 P2 O5 Er1 -157.0(10) . . . . ?
C43 P2 C49 C50 66.2(7) . . . . ?
C43 P2 C49 C54 -113.0(6) . . . . ?
C43 P2 C55 C56 31.6(7) . . . . ?
C43 P2 C55 C60 -148.1(5) . . . . ?
C43 C44 C45 C46 -0.8(12) . . . . ?
C44 C43 C48 C47 -1.3(11) . . . . ?
C44 C45 C46 C47 0.2(13) . . . . ?
C45 C46 C47 C48 -0.1(12) . . . . ?
C46 C47 C48 C43 0.7(12) . . . . ?
C48 C43 C44 C45 1.3(11) . . . . ?
C49 P2 O5 Er1 -37.8(11) . . . . ?
C49 P2 C43 C44 -156.5(6) . . . . ?
C49 P2 C43 C48 20.4(7) . . . . ?
C49 P2 C55 C56 -81.6(6) . . . . ?
C49 P2 C55 C60 98.7(6) . . . . ?
C49 C50 C51 C52 -1.9(13) . . . . ?
C50 C49 C54 C53 -0.7(11) . . . . ?
C50 C51 C52 C53 0.9(13) . . . . ?
C51 C52 C53 C54 0.2(13) . . . . ?
C52 C53 C54 C49 -0.3(12) . . . . ?
C54 C49 C50 C51 1.8(12) . . . . ?
C55 P2 O5 Er1 83.1(11) . . . . ?
C55 P2 C43 C44 89.8(6) . . . . ?
C55 P2 C43 C48 -93.4(6) . . . . ?
C55 P2 C49 C50 -179.5(6) . . . . ?
C55 P2 C49 C54 1.4(7) . . . . ?
C55 C56 C57 C58 1.1(12) . . . . ?
C56 C55 C60 C59 1.0(10) . . . . ?
C56 C57 C58 C59 -1.1(12) . . . . ?
C57 C58 C59 C60 1.0(12) . . . . ?
C58 C59 C60 C55 -0.9(11) . . . . ?
C60 C55 C56 C57 -1.1(11) . . . . ?
C61 P3 O6 Er1 123.4(12) . . . . ?
C61 P3 C67 C68 95.4(9) . . . . ?
C61 P3 C67 C72 -84.1(8) . . . . ?
C61 P3 C73 C74 30.0(8) . . . . ?
C61 P3 C73 C78 -146.6(7) . . . . ?
C61 C62 C63 C64 0.4(12) . . . . ?
C62 C61 C66 C65 -0.4(11) . . . . ?
C62 C63 C64 C65 -1.5(12) . . . . ?
C63 C64 C65 C66 1.6(13) . . . . ?
C64 C65 C66 C61 -0.6(12) . . . . ?
C66 C61 C62 C63 0.5(11) . . . . ?
C67 P3 O6 Er1 -116.9(13) . . . . ?
C67 P3 C61 C62 -159.4(6) . . . . ?
C67 P3 C61 C66 22.4(7) . . . . ?
C67 P3 C73 C74 -85.8(7) . . . . ?
C67 P3 C73 C78 97.6(7) . . . . ?
C67 C68 C69 C70 0(2) . . . . ?
C68 C67 C72 C71 -2.2(16) . . . . ?
C68 C69 C70 C71 -1(2) . . . . ?
C69 C70 C71 C72 1(2) . . . . ?
C70 C71 C72 C67 1.0(19) . . . . ?
C72 C67 C68 C69 1.9(17) . . . . ?
C73 P3 O6 Er1 5.4(14) . . . . ?
C73 P3 C61 C62 84.3(6) . . . . ?
C73 P3 C61 C66 -93.8(7) . . . . ?
C73 P3 C67 C68 -150.4(8) . . . . ?
C73 P3 C67 C72 30.2(9) . . . . ?
C73 C74 C75 C76 2.4(15) . . . . ?
C74 C73 C78 C77 -3.0(13) . . . . ?
C74 C75 C76 C77 -2.4(17) . . . . ?
C75 C76 C77 C78 -0.2(17) . . . . ?
C76 C77 C78 C73 2.9(15) . . . . ?
C78 C73 C74 C75 0.3(13) . . . . ?
F6' C11' C12' F7' 2.3(15) . . . . ?
F6' C11' C12' C13' -177.9(13) . . . . ?
F7' C12' C13' F8' 1.4(14) . . . . ?
F7' C12' C13' C14' 179.9(12) . . . . ?
F8' C13' C14' F9' 0.9(14) . . . . ?
F8' C13' C14' C15' 178.6(13) . . . . ?
F9' C14' C15' F10' -2.8(13) . . . . ?
F9' C14' C15' C10' 177.9(12) . . . . ?
F11 C19 C20 F12 28(3) . . . . ?
F11 C19 C20 C21 -159(3) . . . . ?
F12 C20 C21 F13 -7.6(18) . . . . ?
F12 C20 C21 C22 174.1(19) . . . . ?
F13 C21 C22 F14 -1.5(16) . . . . ?
F13 C21 C22 C23 -178.4(14) . . . . ?
F14 C22 C23 F15 4.1(14) . . . . ?
F14 C22 C23 C18 -176.8(13) . . . . ?
C9' C10' C11' F6' 2.2(14) . . . . ?
C9' C10' C11' C12' -175.3(13) . . . . ?
C9' C10' C15' F10' -4.6(14) . . . . ?
C9' C10' C15' C14' 174.7(15) . . . . ?
C10' C11' C12' F7' -179.9(14) . . . . ?
C10' C11' C12' C13' 0.0 . . . . ?
C11' C10' C15' F10' -179.3(12) . . . . ?
C11' C10' C15' C14' 0.0 . . . . ?
C11' C12' C13' F8' -178.5(14) . . . . ?
C11' C12' C13' C14' 0.0 . . . . ?
C12' C13' C14' F9' -177.7(13) . . . . ?
C12' C13' C14' C15' 0.0 . . . . ?
C13' C14' C15' F10' 179.2(13) . . . . ?
C13' C14' C15' C10' 0.0 . . . . ?
C15' C10' C11' F6' 177.5(15) . . . . ?
C15' C10' C11' C12' 0.0 . . . . ?
C17 C18 C19 F11 -20(2) . . . . ?
C17 C18 C19 C20 172.9(19) . . . . ?
C17 C18 C23 F15 3.9(13) . . . . ?
C17 C18 C23 C22 -175.1(13) . . . . ?
C18 C19 C20 F12 -173(2) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C18 C23 F15 179.1(13) . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C19 C20 C21 F13 178.3(14) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 F14 176.9(13) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 F15 -179.1(13) . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C23 C18 C19 F11 167(2) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C24 C17 C18 C19 -46(4) . . . . ?
C24 C17 C18 C23 128(3) . . . . ?
F6 C11 C12 F7 2.6(14) . . . . ?
F6 C11 C12 C13 -177.6(12) . . . . ?
F6 C11 C10 C9 5.2(14) . . . . ?
F6 C11 C10 C15 177.1(15) . . . . ?
F7 C12 C13 F8 -1.0(15) . . . . ?
F7 C12 C13 C14 179.8(12) . . . . ?
F8 C13 C14 F9 -0.4(14) . . . . ?
F8 C13 C14 C15 -179.3(12) . . . . ?
F9 C14 C15 F10 1.7(14) . . . . ?
F9 C14 C15 C10 -179.0(12) . . . . ?
F10 C15 C10 C9 -9.7(14) . . . . ?
F10 C15 C10 C11 179.3(12) . . . . ?
F11' C19' C20' F12' -28(6) . . . . ?
F11' C19' C20' C21' 145(8) . . . . ?
F13' C21' C22' F14' -5(8) . . . . ?
F13' C21' C22' C23' -170(7) . . . . ?
F13' C21' C20' F12' -19(9) . . . . ?
F13' C21' C20' C19' 171(6) . . . . ?
F14' C22' C23' F15' 18(7) . . . . ?
F14' C22' C23' C18' -161(7) . . . . ?
F15' C23' C18' C17' 5(6) . . . . ?
F15' C23' C18' C19' -179(6) . . . . ?
C11 C12 C13 F8 179.2(14) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C10 C9 -172.0(13) . . . . ?
C12 C11 C10 C15 0.0 . . . . ?
C12 C13 C14 F9 178.9(14) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 F10 -179.2(13) . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C14 C15 C10 C9 171.0(15) . . . . ?
C14 C15 C10 C11 0.0 . . . . ?
C10 C11 C12 F7 -179.8(14) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C17' C18' C19' F11' 23(6) . . . . ?
C17' C18' C19' C20' 175(7) . . . . ?
C21' C22' C23' F15' 179(5) . . . . ?
C21' C22' C23' C18' 0.0 . . . . ?
C22' C21' C20' F12' 169(10) . . . . ?
C22' C21' C20' C19' 0.0 . . . . ?
C22' C23' C18' C17' -176(5) . . . . ?
C22' C23' C18' C19' 0.0 . . . . ?
C23' C18' C19' F11' -152(7) . . . . ?
C23' C18' C19' C20' 0.0 . . . . ?
C18' C19' C20' F12' -173(7) . . . . ?
C18' C19' C20' C21' 0.0 . . . . ?
C20' C21' C22' F14' 165(6) . . . . ?
C20' C21' C22' C23' 0.0 . . . . ?
C24' C17' C18' C23' 41(5) . . . . ?
C24' C17' C18' C19' -134(5) . . . . ?
O1S C1S C2S C3S 17.3(14) . . . . ?
C1S O1S C4S C3S 40.0(14) . . . . ?
C1S C2S C3S C4S 6.5(13) . . . . ?
C2S C3S C4S O1S -28.2(13) . . . . ?
C4S O1S C1S C2S -36.0(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9926(3)
2 0.0074(3)

