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#$Date: 2022-09-15 01:28:57 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/54/7245481.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7245481
loop_
_publ_author_name
'Long, Jérôme'
'Lyubov, Dmitry'
'Kissel, Alexander'
'Gogolev, Ilia A.'
'Tyutyunov, Andrey A.'
'Nelyubina, Yulia V.'
'Salles, Fabrice'
'Guari, Yannick'
'Cherkasov, Anton'
'Larionova, Joulia'
'Trifonov, Alexander'
_publ_section_title
;
 Effect on the geometry over the slow relaxation of the magnetization in a
 series of Erbium(III) complexes based on halogenated ligands.
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00856D
_journal_year                    2022
_chemical_formula_moiety         'C60 H66 Br6 Er N3'
_chemical_formula_sum            'C60 H66 Br6 Er N3'
_chemical_formula_weight         1475.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-24 deposited with the CCDC.	2022-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                106.146(2)
_cell_angle_beta                 102.283(2)
_cell_angle_gamma                101.556(2)
_cell_formula_units_Z            4
_cell_length_a                   16.6814(8)
_cell_length_b                   18.4271(9)
_cell_length_c                   20.8840(10)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.57
_cell_volume                     5790.3(5)
_computing_cell_refinement       'Saint 8.37a'
_computing_data_collection       APEX4
_computing_data_reduction        'Saint 8.37a'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65945
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.996
_diffrn_source                   'microfocus source'
_exptl_absorpt_coefficient_mu    5.629
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_description       prism
_exptl_crystal_F_000             2900
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.908
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1330
_refine_ls_number_reflns         20392
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0531
_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)+(0.0198P)²+43.7056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14292
_reflns_number_total             20392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00856d2.cif
_cod_data_source_block           ern3br
_cod_database_code               7245481
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.486
_shelx_estimated_absorpt_t_max   0.806
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . .
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'
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 . . ?
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 . ?
