#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:16:03 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705642.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_7705642
loop_
_publ_author_name
'Kalita, Pankaj'
'Nayak, Prakash'
'Ahmed, Naushad'
'Herrera, Juan Manuel'
'Venkatasubbaiah, Krishnan'
'Colacio, Enrique'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Seven-coordinate LnIII complexes assembled from a bulky 
 Mes acacH ligand: their synthesis, structure,
 photoluminescence and SMM behaviour.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15404
_journal_page_last               15416
_journal_paper_doi               10.1039/d0dt03054f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C66 H76 Er N O7'
_chemical_formula_sum            'C66 H76 Er N O7'
_chemical_formula_weight         1162.53
_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
_audit_creation_date             2020-09-17
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_audit_update_record
;
2020-09-20 deposited with the CCDC.	2020-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                106.5780(10)
_cell_angle_beta                 94.7510(10)
_cell_angle_gamma                91.3860(10)
_cell_formula_units_Z            4
_cell_length_a                   12.5323(2)
_cell_length_b                   19.8358(3)
_cell_length_c                   25.8063(4)
_cell_measurement_reflns_used    9208
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.92
_cell_measurement_theta_min      2.51
_cell_volume                     6119.67(17)
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            94211
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.062
_diffrn_reflns_theta_min         1.072
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0669 before and 0.0482 after correction. The Ratio of minimum to maximum transmission is 0.8921. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1439
_refine_ls_number_reflns         24124
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0360
_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)+(0.0367P)²+1.0809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17376
_reflns_number_total             24124
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03054f2.cif
_cod_data_source_block           vc_pk_419b_er_0m
_cod_depositor_comments
'Adding full bibliography for 7705640--7705643.cif.'
_cod_database_code               7705642
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Er1B-O7C \\sim Er1B-O7B
 with sigma of 0.02
 N1C-C11C \\sim N1B-C12B
 with sigma of 0.02
 O7B-C10B \\sim O7C-C10C
 with sigma of 0.02
 N1B-C10B \\sim N1C-C10C
 with sigma of 0.02
 N1B-C11B \\sim N1C-C12C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.22A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 1.22A
4. Rigid body (RIGU) restrains
 O7B, N1B, C10B, C11B, C12B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7C, N1C, C10C, C11C, C12C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O7C)=Sof(N1C)=Sof(C10C)=Sof(H10C)=Sof(C11C)=Sof(H11D)=Sof(H11E)=Sof(H11F)=
 Sof(C12C)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(O7B)=Sof(N1B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C12B)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C5A(H5A), C8A(H8A), C10A(H10A), C15A(H15A), C17A(H17A), C21A(H21A),
 C23A(H23A), C27A(H27A), C29A(H29A), C33A(H33A), C35A(H35A), C39A(H39A),
 C41A(H41A), C45A(H45A), C47A(H47A), C2B(H2B), C5B(H5B), C8B(H8B), C10B(H10B),
 C10C(H10C), C15B(H15B), C17B(H17B), C21B(H21B), C23B(H23B), C27B(H27B),
 C29B(H29B), C33B(H33B), C35B(H35B), C39B(H39B), C41B(H41B), C45B(H45B),
 C47B(H47B)
6.b Idealised Me refined as rotating group:
 C11A(H11G,H11H,H11I), C12A(H12G,H12H,H12I), C49A(H49D,H49E,H49F), C50A(H50D,
 H50E,H50F), C51A(H51D,H51E,H51F), C52A(H52D,H52E,H52F), C53A(H53D,H53E,H53F),
 C54A(H54D,H54E,H54F), C55A(H55D,H55E,H55F), C56A(H56D,H56E,H56F), C57A(H57D,
 H57E,H57F), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F),
 C61A(H61D,H61E,H61F), C62A(H62D,H62E,H62F), C63A(H63D,H63E,H63F), C64A(H64D,
 H64E,H64F), C65A(H65D,H65E,H65F), C66A(H66D,H66E,H66F), C11B(H11A,H11B,H11C),
 C11C(H11D,H11E,H11F), C12B(H12A,H12B,H12C), C12C(H12D,H12E,H12F), C49B(H49A,
 H49B,H49C), C50B(H50A,H50B,H50C), C51B(H51A,H51B,H51C), C52B(H52A,H52B,H52C),
 C53B(H53A,H53B,H53C), C54B(H54A,H54B,H54C), C55B(H55A,H55B,H55C), C56B(H56A,
 H56B,H56C), C57B(H57A,H57B,H57C), C58B(H58A,H58B,H58C), C59B(H59A,H59B,H59C),
 C60B(H60A,H60B,H60C), C61B(H61A,H61B,H61C), C62B(H62A,H62B,H62C), C63B(H63A,
 H63B,H63C), C64B(H64A,H64B,H64C), C65B(H65A,H65B,H65C), C66B(H66A,H66B,H66C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.28826(2) 0.97393(2) 0.22734(2) 0.04269(5) Uani 1 1 d . . . . .
O1A O 0.32434(19) 1.02401(11) 0.16204(10) 0.0551(6) Uani 1 1 d . . . . .
O2A O 0.38468(18) 0.89655(11) 0.16937(10) 0.0521(6) Uani 1 1 d . . . . .
O3A O 0.12599(18) 1.01873(11) 0.21822(10) 0.0513(6) Uani 1 1 d . . . . .
O4A O 0.17129(18) 0.87941(11) 0.19153(10) 0.0536(6) Uani 1 1 d . . . . .
O5A O 0.24206(17) 0.95763(12) 0.30661(10) 0.0555(6) Uani 1 1 d . . . . .
O6A O 0.44578(18) 0.96720(13) 0.27518(10) 0.0597(6) Uani 1 1 d . . . . .
O7A O 0.3266(2) 1.09068(13) 0.27911(10) 0.0663(7) Uani 1 1 d . . . . .
N1A N 0.3875(3) 1.20408(16) 0.30723(15) 0.0718(9) Uani 1 1 d . . . . .
C1A C 0.3651(3) 1.00548(18) 0.11692(14) 0.0516(9) Uani 1 1 d . . . . .
C2A C 0.4248(3) 0.94622(18) 0.10075(15) 0.0588(10) Uani 1 1 d . . . . .
H2A H 0.461151 0.940215 0.069880 0.071 Uiso 1 1 calc R U . . .
C3A C 0.4331(3) 0.89538(17) 0.12836(14) 0.0475(8) Uani 1 1 d . . . . .
C4A C 0.0705(3) 0.87000(17) 0.18517(14) 0.0494(8) Uani 1 1 d . . . . .
C5A C -0.0008(3) 0.92394(18) 0.19730(15) 0.0576(10) Uani 1 1 d . . . . .
H5A H -0.073365 0.911535 0.195613 0.069 Uiso 1 1 calc R U . . .
C6A C 0.0301(3) 0.99550(17) 0.21184(14) 0.0490(8) Uani 1 1 d . . . . .
C7A C 0.2936(3) 0.95214(17) 0.34936(14) 0.0493(8) Uani 1 1 d . . . . .
C8A C 0.4048(3) 0.9562(2) 0.35895(15) 0.0600(10) Uani 1 1 d . . . . .
H8A H 0.434063 0.955835 0.393170 0.072 Uiso 1 1 calc R U . . .
C9A C 0.4749(3) 0.96080(18) 0.32126(15) 0.0512(9) Uani 1 1 d . . . . .
C10A C 0.3667(3) 1.14314(19) 0.27024(17) 0.0621(10) Uani 1 1 d . . . . .
H10A H 0.383301 1.139348 0.235092 0.074 Uiso 1 1 calc R U . . .
C11A C 0.3641(5) 1.2127(3) 0.3627(2) 0.122(2) Uani 1 1 d . . . . .
H11G H 0.326050 1.171057 0.364775 0.183 Uiso 1 1 calc R U . . .
H11H H 0.320920 1.252543 0.374340 0.183 Uiso 1 1 calc R U . . .
H11I H 0.430015 1.220050 0.385854 0.183 Uiso 1 1 calc R U . . .
C12A C 0.4353(4) 1.2645(2) 0.2948(2) 0.1039(17) Uani 1 1 d . . . . .
H12G H 0.502719 1.278565 0.316284 0.156 Uiso 1 1 calc R U . . .
H12H H 0.388105 1.302784 0.302982 0.156 Uiso 1 1 calc R U . . .
H12I H 0.446630 1.252078 0.256977 0.156 Uiso 1 1 calc R U . . .
C13A C 0.3392(3) 1.05064(18) 0.08061(15) 0.0540(9) Uani 1 1 d . . . . .
C14A C 0.4156(3) 1.0952(2) 0.06940(18) 0.0731(12) Uani 1 1 d . . . . .
C15A C 0.3823(4) 1.1406(2) 0.0397(2) 0.0880(14) Uani 1 1 d . . . . .
H15A H 0.433122 1.170956 0.032605 0.106 Uiso 1 1 calc R U . . .
C16A C 0.2783(4) 1.1424(2) 0.02061(18) 0.0772(12) Uani 1 1 d . . . . .
C17A C 0.2049(4) 1.0961(2) 0.03051(17) 0.0736(12) Uani 1 1 d . . . . .
H17A H 0.133813 1.095534 0.016687 0.088 Uiso 1 1 calc R U . . .
C18A C 0.2329(3) 1.0504(2) 0.06026(15) 0.0622(10) Uani 1 1 d . . . . .
C19A C 0.4992(3) 0.83283(17) 0.10923(15) 0.0507(9) Uani 1 1 d . . . . .
C20A C 0.4630(3) 0.77812(19) 0.06360(17) 0.0678(11) Uani 1 1 d . . . . .
C21A C 0.5213(4) 0.7185(2) 0.0499(2) 0.0855(14) Uani 1 1 d . . . . .
H21A H 0.496511 0.681693 0.019553 0.103 Uiso 1 1 calc R U . . .
C22A C 0.6143(4) 0.7114(2) 0.0792(2) 0.0807(13) Uani 1 1 d . . . . .
C23A C 0.6499(3) 0.7661(2) 0.12353(19) 0.0731(12) Uani 1 1 d . . . . .
H23A H 0.713082 0.762125 0.143803 0.088 Uiso 1 1 calc R U . . .
C24A C 0.5945(3) 0.8276(2) 0.13929(16) 0.0604(10) Uani 1 1 d . . . . .
C25A C -0.0542(3) 1.04893(18) 0.22074(15) 0.0527(9) Uani 1 1 d . . . . .
C26A C -0.0487(3) 1.1001(2) 0.27095(16) 0.0633(10) Uani 1 1 d . . . . .
C27A C -0.1240(4) 1.1510(2) 0.2797(2) 0.0868(14) Uani 1 1 d . . . . .
H27A H -0.120122 1.185105 0.313216 0.104 Uiso 1 1 calc R U . . .
C28A C -0.2038(4) 1.1527(2) 0.2408(2) 0.0840(14) Uani 1 1 d . . . . .
C29A C -0.2081(3) 1.1022(2) 0.1920(2) 0.0766(12) Uani 1 1 d . . . . .
H29A H -0.262158 1.103199 0.165286 0.092 Uiso 1 1 calc R U . . .
C30A C -0.1354(3) 1.0495(2) 0.18025(17) 0.0622(10) Uani 1 1 d . . . . .
C31A C 0.0274(3) 0.79549(17) 0.16038(15) 0.0514(9) Uani 1 1 d . . . . .
C32A C -0.0141(4) 0.7561(2) 0.19134(19) 0.0769(12) Uani 1 1 d . . . . .
C33A C -0.0421(4) 0.6853(2) 0.1663(3) 0.0960(16) Uani 1 1 d . . . . .
H33A H -0.068348 0.658244 0.186976 0.115 Uiso 1 1 calc R U . . .
C34A C -0.0327(4) 0.6539(2) 0.1128(3) 0.0909(16) Uani 1 1 d . . . . .
C35A C 0.0023(3) 0.6949(2) 0.0821(2) 0.0826(14) Uani 1 1 d . . . . .
H35A H 0.005794 0.674653 0.045070 0.099 Uiso 1 1 calc R U . . .
C36A C 0.0326(3) 0.76566(19) 0.10495(16) 0.0605(10) Uani 1 1 d . . . . .
C37A C 0.2302(3) 0.93648(19) 0.39192(15) 0.0516(9) Uani 1 1 d . . . . .
C38A C 0.2042(3) 0.9898(2) 0.43598(16) 0.0589(10) Uani 1 1 d . . . . .
C39A C 0.1508(3) 0.9721(2) 0.47555(17) 0.0698(11) Uani 1 1 d . . . . .
H39A H 0.135551 1.007414 0.506078 0.084 Uiso 1 1 calc R U . . .
C40A C 0.1198(3) 0.9033(3) 0.47065(19) 0.0743(12) Uani 1 1 d . . . . .
C41A C 0.1436(3) 0.8518(2) 0.4257(2) 0.0747(12) Uani 1 1 d . . . . .
H41A H 0.120988 0.805459 0.421687 0.090 Uiso 1 1 calc R U . . .
C42A C 0.2000(3) 0.8665(2) 0.38617(17) 0.0631(10) Uani 1 1 d . . . . .
C43A C 0.5940(3) 0.9569(2) 0.33424(15) 0.0625(10) Uani 1 1 d . . . . .
C44A C 0.6623(3) 1.0140(3) 0.33799(19) 0.0816(13) Uani 1 1 d . . . . .
C45A C 0.7716(4) 1.0079(3) 0.3477(2) 0.1069(18) Uani 1 1 d . . . . .
H45A H 0.817927 1.046279 0.350339 0.128 Uiso 1 1 calc R U . . .
C46A C 0.8133(4) 0.9475(4) 0.3536(2) 0.109(2) Uani 1 1 d . . . . .
C47A C 0.7464(5) 0.8919(4) 0.3491(2) 0.113(2) Uani 1 1 d . . . . .
H47A H 0.774769 0.850435 0.352783 0.136 Uiso 1 1 calc R U . . .
C48A C 0.6358(4) 0.8944(3) 0.3391(2) 0.0975(16) Uani 1 1 d . . . . .
C49A C 0.1470(3) 1.0024(3) 0.0712(2) 0.0969(16) Uani 1 1 d . . . . .
H49D H 0.171960 0.955570 0.064428 0.145 Uiso 1 1 calc R U . . .
H49E H 0.083135 1.001788 0.047829 0.145 Uiso 1 1 calc R U . . .
H49F H 0.131603 1.019486 0.108438 0.145 Uiso 1 1 calc R U . . .
C50A C 0.2426(4) 1.1946(3) -0.0093(2) 0.1124(19) Uani 1 1 d . . . . .
H50D H 0.300619 1.228110 -0.007058 0.169 Uiso 1 1 calc R U . . .
H50E H 0.182760 1.218800 0.006871 0.169 Uiso 1 1 calc R U . . .
H50F H 0.221681 1.170040 -0.046725 0.169 Uiso 1 1 calc R U . . .
C51A C 0.5325(4) 1.0959(3) 0.0899(3) 0.126(2) Uani 1 1 d . . . . .
H51D H 0.538704 1.103836 0.128507 0.188 Uiso 1 1 calc R U . . .
H51E H 0.571838 1.132801 0.081310 0.188 Uiso 1 1 calc R U . . .
H51F H 0.561160 1.051363 0.072783 0.188 Uiso 1 1 calc R U . . .
C52A C 0.3612(4) 0.7827(2) 0.0299(2) 0.112(2) Uani 1 1 d . . . . .
H52D H 0.302696 0.760602 0.041746 0.169 Uiso 1 1 calc R U . . .
H52E H 0.368568 0.759104 -0.007598 0.169 Uiso 1 1 calc R U . . .
H52F H 0.347431 0.831225 0.033984 0.169 Uiso 1 1 calc R U . . .
C53A C 0.6787(4) 0.6454(2) 0.0621(3) 0.125(2) Uani 1 1 d . . . . .
H53D H 0.637884 0.610379 0.033322 0.188 Uiso 1 1 calc R U . . .
H53E H 0.693779 0.627378 0.092549 0.188 Uiso 1 1 calc R U . . .
H53F H 0.744815 0.657161 0.049625 0.188 Uiso 1 1 calc R U . . .
C54A C 0.6376(4) 0.8869(3) 0.18784(18) 0.0940(15) Uani 1 1 d . . . . .
H54D H 0.593087 0.890326 0.216922 0.141 Uiso 1 1 calc R U . . .
H54E H 0.637910 0.930290 0.178328 0.141 Uiso 1 1 calc R U . . .
H54F H 0.709439 0.877963 0.199264 0.141 Uiso 1 1 calc R U . . .
C55A C -0.0286(5) 0.7882(3) 0.2502(2) 0.140(2) Uani 1 1 d . . . . .
H55D H 0.028950 0.822416 0.266559 0.210 Uiso 1 1 calc R U . . .
H55E H -0.028339 0.752039 0.268248 0.210 Uiso 1 1 calc R U . . .
H55F H -0.095675 0.810688 0.253493 0.210 Uiso 1 1 calc R U . . .
C56A C -0.0596(5) 0.5752(2) 0.0866(3) 0.144(3) Uani 1 1 d . . . . .
H56D H -0.002516 0.548630 0.096609 0.216 Uiso 1 1 calc R U . . .
H56E H -0.068234 0.565460 0.047802 0.216 Uiso 1 1 calc R U . . .
H56F H -0.125034 0.562018 0.098940 0.216 Uiso 1 1 calc R U . . .
C57A C 0.0711(4) 0.8090(2) 0.07062(18) 0.0985(16) Uani 1 1 d . . . . .
H57D H 0.034385 0.852156 0.077778 0.148 Uiso 1 1 calc R U . . .
H57E H 0.056845 0.783207 0.032952 0.148 Uiso 1 1 calc R U . . .
H57F H 0.146843 0.819439 0.079118 0.148 Uiso 1 1 calc R U . . .
C58A C -0.1452(3) 0.9972(2) 0.12466(18) 0.0856(14) Uani 1 1 d . . . . .
H58D H -0.076143 0.979396 0.116336 0.128 Uiso 1 1 calc R U . . .
H58E H -0.171459 1.019846 0.098206 0.128 Uiso 1 1 calc R U . . .
H58F H -0.194193 0.958917 0.123978 0.128 Uiso 1 1 calc R U . . .
C59A C -0.2856(5) 1.2101(3) 0.2515(3) 0.140(2) Uani 1 1 d . . . . .
H59D H -0.294578 1.225662 0.289615 0.210 Uiso 1 1 calc R U . . .
H59E H -0.353132 1.191503 0.231546 0.210 Uiso 1 1 calc R U . . .
H59F H -0.260395 1.249177 0.240065 0.210 Uiso 1 1 calc R U . . .
C60A C 0.0371(4) 1.1007(2) 0.31612(18) 0.0925(15) Uani 1 1 d . . . . .
H60D H 0.050025 1.053222 0.316167 0.139 Uiso 1 1 calc R U . . .
H60E H 0.013571 1.126278 0.350404 0.139 Uiso 1 1 calc R U . . .
H60F H 0.102108 1.123057 0.310382 0.139 Uiso 1 1 calc R U . . .
C61A C 0.5649(5) 0.8294(3) 0.3313(4) 0.176(3) Uani 1 1 d . . . . .
H61D H 0.518322 0.837128 0.359920 0.264 Uiso 1 1 calc R U . . .
H61E H 0.608412 0.790401 0.331988 0.264 Uiso 1 1 calc R U . . .
H61F H 0.522667 0.819022 0.296920 0.264 Uiso 1 1 calc R U . . .
C62A C 0.9350(4) 0.9413(4) 0.3628(3) 0.163(3) Uani 1 1 d . . . . .
H62D H 0.966416 0.935850 0.329244 0.244 Uiso 1 1 calc R U . . .
H62E H 0.948824 0.901087 0.375537 0.244 Uiso 1 1 calc R U . . .
H62F H 0.965630 0.983094 0.389348 0.244 Uiso 1 1 calc R U . . .
C63A C 0.6199(4) 1.0808(3) 0.3317(3) 0.133(2) Uani 1 1 d . . . . .
H63D H 0.613822 1.079027 0.294029 0.200 Uiso 1 1 calc R U . . .
H63E H 0.667898 1.119572 0.351909 0.200 Uiso 1 1 calc R U . . .
H63F H 0.550578 1.086982 0.345202 0.200 Uiso 1 1 calc R U . . .
C64A C 0.2312(4) 1.0662(2) 0.4404(2) 0.0897(14) Uani 1 1 d . . . . .
H64D H 0.301286 1.070446 0.428901 0.135 Uiso 1 1 calc R U . . .
H64E H 0.230008 1.094168 0.477438 0.135 Uiso 1 1 calc R U . . .
H64F H 0.179322 1.082276 0.417716 0.135 Uiso 1 1 calc R U . . .
C65A C 0.0624(4) 0.8838(3) 0.5144(2) 0.122(2) Uani 1 1 d . . . . .
H65D H 0.050065 0.925872 0.542341 0.183 Uiso 1 1 calc R U . . .
H65E H 0.105832 0.853818 0.529664 0.183 Uiso 1 1 calc R U . . .
H65F H -0.004990 0.859567 0.498664 0.183 Uiso 1 1 calc R U . . .
C66A C 0.2323(4) 0.8076(2) 0.3391(2) 0.1002(17) Uani 1 1 d . . . . .
H66D H 0.218076 0.819911 0.305909 0.150 Uiso 1 1 calc R U . . .
H66E H 0.191933 0.764980 0.336900 0.150 Uiso 1 1 calc R U . . .
H66F H 0.307446 0.800655 0.344738 0.150 Uiso 1 1 calc R U . . .
Er1B Er 0.30553(2) 0.49942(2) 0.27101(2) 0.04704(5) Uani 1 1 d D . . . .
O1B O 0.13469(19) 0.53987(12) 0.27352(10) 0.0569(6) Uani 1 1 d . . . . .
O2B O 0.2322(2) 0.46475(13) 0.33747(10) 0.0614(7) Uani 1 1 d . . . . .
O3B O 0.38606(19) 0.59545(11) 0.33234(9) 0.0546(6) Uani 1 1 d . . . . .
O4B O 0.44363(19) 0.45736(11) 0.31441(9) 0.0528(6) Uani 1 1 d . . . . .
O5B O 0.41941(19) 0.45945(13) 0.20474(9) 0.0585(6) Uani 1 1 d . . . . .
O6B O 0.22339(19) 0.39976(12) 0.21316(10) 0.0606(7) Uani 1 1 d . . . . .
O7B O 0.2989(9) 0.5822(5) 0.2235(4) 0.0648(16) Uani 0.829(7) 1 d D U P A 1
O7C O 0.317(5) 0.574(3) 0.217(2) 0.066(4) Uani 0.171(7) 1 d D U P A 2
N1B N 0.3200(6) 0.6761(6) 0.1930(6) 0.071(2) Uani 0.829(7) 1 d D U P A 1
N1C N 0.308(3) 0.680(3) 0.200(3) 0.076(5) Uani 0.171(7) 1 d D U P A 2
C1B C 0.0526(3) 0.52753(19) 0.29428(15) 0.0582(10) Uani 1 1 d . . . . .
C2B C 0.0505(3) 0.4914(2) 0.33349(16) 0.0680(11) Uani 1 1 d . . . . .
H2B H -0.013827 0.487888 0.348275 0.082 Uiso 1 1 calc R U . . .
C3B C 0.1380(3) 0.4607(2) 0.35160(15) 0.0589(10) Uani 1 1 d . . . . .
C4B C 0.4965(3) 0.48181(18) 0.35996(14) 0.0506(9) Uani 1 1 d . . . . .
C5B C 0.4948(3) 0.55127(18) 0.39267(15) 0.0604(10) Uani 1 1 d . . . . .
H5B H 0.530436 0.562548 0.427351 0.072 Uiso 1 1 calc R U . . .
C6B C 0.4438(3) 0.60455(18) 0.37704(14) 0.0512(9) Uani 1 1 d . . . . .
C7B C 0.4152(3) 0.41119(19) 0.16089(14) 0.0534(9) Uani 1 1 d . . . . .
C8B C 0.3310(3) 0.3602(2) 0.14168(16) 0.0678(11) Uani 1 1 d . . . . .
H8B H 0.337261 0.325285 0.109361 0.081 Uiso 1 1 calc R U . . .
C9B C 0.2392(3) 0.35813(18) 0.16738(15) 0.0551(9) Uani 1 1 d . . . . .
C10B C 0.3380(4) 0.6401(3) 0.2287(2) 0.0617(14) Uani 0.829(7) 1 d D U P A 1
H10B H 0.383601 0.660949 0.259776 0.074 Uiso 0.829(7) 1 calc R U P A 1
C10C C 0.269(2) 0.6224(14) 0.2087(11) 0.069(3) Uani 0.171(7) 1 d D U P A 2
H10C H 0.195012 0.618137 0.207825 0.083 Uiso 0.171(7) 1 calc R U P A 2
C11B C 0.3691(9) 0.7461(4) 0.2020(4) 0.160(4) Uani 0.829(7) 1 d D . P A 1
H11A H 0.419537 0.744708 0.175687 0.240 Uiso 0.829(7) 1 calc R U P A 1
H11B H 0.405690 0.761818 0.237857 0.240 Uiso 0.829(7) 1 calc R U P A 1
H11C H 0.314629 0.778072 0.198365 0.240 Uiso 0.829(7) 1 calc R U P A 1
C11C C 0.252(4) 0.721(3) 0.172(3) 0.21(3) Uani 0.171(7) 1 d D . P A 2
H11D H 0.270596 0.769626 0.188872 0.309 Uiso 0.171(7) 1 calc R U P A 2
H11E H 0.176538 0.711844 0.171947 0.309 Uiso 0.171(7) 1 calc R U P A 2
H11F H 0.270881 0.707894 0.135078 0.309 Uiso 0.171(7) 1 calc R U P A 2
C12B C 0.2488(7) 0.6503(5) 0.1465(3) 0.142(3) Uani 0.829(7) 1 d D . P A 1
H12A H 0.197753 0.685026 0.144609 0.212 Uiso 0.829(7) 1 calc R U P A 1
H12B H 0.211750 0.608061 0.148071 0.212 Uiso 0.829(7) 1 calc R U P A 1
H12C H 0.287796 0.640053 0.114935 0.212 Uiso 0.829(7) 1 calc R U P A 1
C12C C 0.414(3) 0.680(3) 0.181(2) 0.18(2) Uani 0.171(7) 1 d D . P A 2
H12D H 0.409881 0.694105 0.148488 0.272 Uiso 0.171(7) 1 calc R U P A 2
H12E H 0.439720 0.633174 0.173769 0.272 Uiso 0.171(7) 1 calc R U P A 2
H12F H 0.462220 0.711888 0.208440 0.272 Uiso 0.171(7) 1 calc R U P A 2
C13B C -0.0530(3) 0.5517(2) 0.27514(15) 0.0558(9) Uani 1 1 d . . . . .
C14B C -0.0900(3) 0.6166(2) 0.30142(16) 0.0617(10) Uani 1 1 d . . . . .
C15B C -0.1874(3) 0.6353(2) 0.28259(17) 0.0688(11) Uani 1 1 d . . . . .
H15B H -0.211540 0.679209 0.299947 0.083 Uiso 1 1 calc R U . . .
C16B C -0.2509(3) 0.5918(3) 0.23917(19) 0.0743(12) Uani 1 1 d . . . . .
C17B C -0.2118(4) 0.5281(2) 0.21350(17) 0.0773(12) Uani 1 1 d . . . . .
H17B H -0.252341 0.498414 0.183486 0.093 Uiso 1 1 calc R U . . .
C18B C -0.1148(3) 0.5065(2) 0.23048(16) 0.0686(11) Uani 1 1 d . . . . .
C19B C 0.1228(3) 0.4162(2) 0.38928(17) 0.0620(10) Uani 1 1 d . . . . .
C20B C 0.1354(4) 0.4446(3) 0.44502(19) 0.0845(14) Uani 1 1 d . . . . .
C21B C 0.1244(4) 0.3991(3) 0.4769(2) 0.1053(18) Uani 1 1 d . . . . .
H21B H 0.134527 0.417483 0.514487 0.126 Uiso 1 1 calc R U . . .
C22B C 0.0997(4) 0.3297(3) 0.4555(3) 0.1053(18) Uani 1 1 d . . . . .
C23B C 0.0875(4) 0.3031(3) 0.4007(3) 0.1071(18) Uani 1 1 d . . . . .
H23B H 0.071418 0.255129 0.385512 0.129 Uiso 1 1 calc R U . . .
C24B C 0.0980(4) 0.3449(2) 0.3665(2) 0.0879(14) Uani 1 1 d . . . . .
C25B C 0.4527(3) 0.67802(18) 0.41470(14) 0.0555(9) Uani 1 1 d . . . . .
C26B C 0.5504(3) 0.7164(2) 0.4290(2) 0.0854(14) Uani 1 1 d . . . . .
C27B C 0.5518(4) 0.7857(2) 0.4618(2) 0.117(2) Uani 1 1 d . . . . .
H27B H 0.617036 0.811481 0.471435 0.141 Uiso 1 1 calc R U . . .
C28B C 0.4611(4) 0.8175(2) 0.4805(2) 0.0964(16) Uani 1 1 d . . . . .
C29B C 0.3674(4) 0.7779(2) 0.46723(17) 0.0743(12) Uani 1 1 d . . . . .
H29B H 0.305492 0.797808 0.481026 0.089 Uiso 1 1 calc R U . . .
C30B C 0.3606(3) 0.70932(19) 0.43404(15) 0.0600(10) Uani 1 1 d . . . . .
C31B C 0.5688(3) 0.43334(17) 0.37918(14) 0.0513(9) Uani 1 1 d . . . . .
C32B C 0.6675(3) 0.4211(2) 0.35822(16) 0.0651(10) Uani 1 1 d . . . . .
C33B C 0.7332(3) 0.3744(2) 0.37480(17) 0.0722(11) Uani 1 1 d . . . . .
H33B H 0.799460 0.366277 0.360987 0.087 Uiso 1 1 calc R U . . .
C34B C 0.7040(4) 0.3397(2) 0.41082(17) 0.0718(12) Uani 1 1 d . . . . .
C35B C 0.6070(4) 0.35332(19) 0.43182(15) 0.0655(11) Uani 1 1 d . . . . .
H35B H 0.586840 0.330896 0.456868 0.079 Uiso 1 1 calc R U . . .
C36B C 0.5375(3) 0.40002(18) 0.41663(14) 0.0552(9) Uani 1 1 d . . . . .
C37B C 0.5056(3) 0.41052(18) 0.12593(14) 0.0527(9) Uani 1 1 d . . . . .
C38B C 0.5053(3) 0.4552(2) 0.09319(15) 0.0640(10) Uani 1 1 d . . . . .
C39B C 0.5892(3) 0.4549(2) 0.06147(16) 0.0709(11) Uani 1 1 d . . . . .
H39B H 0.588331 0.484781 0.039496 0.085 Uiso 1 1 calc R U . . .
C40B C 0.6736(3) 0.4120(2) 0.06125(16) 0.0616(10) Uani 1 1 d . . . . .
C41B C 0.6731(3) 0.3685(2) 0.09462(16) 0.0627(10) Uani 1 1 d . . . . .
H41B H 0.730015 0.339494 0.095512 0.075 Uiso 1 1 calc R U . . .
C42B C 0.5908(3) 0.36661(19) 0.12661(15) 0.0603(10) Uani 1 1 d . . . . .
C43B C 0.1458(3) 0.30798(17) 0.13989(14) 0.0520(9) Uani 1 1 d . . . . .
C44B C 0.0723(3) 0.32765(18) 0.10372(15) 0.0572(9) Uani 1 1 d . . . . .
C45B C -0.0186(3) 0.2844(2) 0.08249(15) 0.0629(10) Uani 1 1 d . . . . .
H45B H -0.068519 0.297748 0.059012 0.075 Uiso 1 1 calc R U . . .
C46B C -0.0381(3) 0.2224(2) 0.09480(16) 0.0666(11) Uani 1 1 d . . . . .
C47B C 0.0380(3) 0.2028(2) 0.12846(17) 0.0723(12) Uani 1 1 d . . . . .
H47B H 0.027077 0.160529 0.136544 0.087 Uiso 1 1 calc R U . . .
C48B C 0.1306(3) 0.24406(19) 0.15076(16) 0.0635(10) Uani 1 1 d . . . . .
C49B C -0.0239(4) 0.6661(2) 0.3493(2) 0.0936(15) Uani 1 1 d . . . . .
H49A H -0.011446 0.643632 0.377507 0.140 Uiso 1 1 calc R U . . .
H49B H -0.061680 0.708185 0.362776 0.140 Uiso 1 1 calc R U . . .
H49C H 0.043541 0.678075 0.338223 0.140 Uiso 1 1 calc R U . . .
C50B C -0.3595(4) 0.6133(3) 0.2211(2) 0.1177(19) Uani 1 1 d . . . . .
H50A H -0.394292 0.637643 0.252430 0.177 Uiso 1 1 calc R U . . .
H50B H -0.402535 0.572161 0.200770 0.177 Uiso 1 1 calc R U . . .
H50C H -0.350467 0.643917 0.198745 0.177 Uiso 1 1 calc R U . . .
C51B C -0.0792(4) 0.4342(2) 0.2023(2) 0.1102(18) Uani 1 1 d . . . . .
H51A H -0.003703 0.436812 0.198634 0.165 Uiso 1 1 calc R U . . .
H51B H -0.117693 0.417066 0.167010 0.165 Uiso 1 1 calc R U . . .
H51C H -0.093425 0.402780 0.223412 0.165 Uiso 1 1 calc R U . . .
C52B C 0.1630(6) 0.5215(3) 0.4707(2) 0.143(3) Uani 1 1 d . . . . .
H52A H 0.237052 0.531418 0.467286 0.215 Uiso 1 1 calc R U . . .
H52B H 0.150993 0.533815 0.508453 0.215 Uiso 1 1 calc R U . . .
H52C H 0.118753 0.548550 0.452838 0.215 Uiso 1 1 calc R U . . .
C53B C 0.0877(6) 0.2812(4) 0.4919(3) 0.178(3) Uani 1 1 d . . . . .
H53A H 0.157145 0.267416 0.502507 0.268 Uiso 1 1 calc R U . . .
H53B H 0.043812 0.240054 0.472293 0.268 Uiso 1 1 calc R U . . .
H53C H 0.054637 0.305850 0.523748 0.268 Uiso 1 1 calc R U . . .
C54B C 0.0794(6) 0.3130(3) 0.3055(2) 0.157(3) Uani 1 1 d . . . . .
H54A H 0.021739 0.335587 0.291384 0.235 Uiso 1 1 calc R U . . .
H54B H 0.061116 0.263519 0.297338 0.235 Uiso 1 1 calc R U . . .
H54C H 0.143431 0.319558 0.289198 0.235 Uiso 1 1 calc R U . . .
C55B C 0.7042(4) 0.4575(3) 0.3181(2) 0.0994(16) Uani 1 1 d . . . . .
H55A H 0.650653 0.449496 0.287831 0.149 Uiso 1 1 calc R U . . .
H55B H 0.770385 0.439002 0.305444 0.149 Uiso 1 1 calc R U . . .
H55C H 0.714658 0.507215 0.335539 0.149 Uiso 1 1 calc R U . . .
C56B C 0.7778(4) 0.2883(2) 0.4274(2) 0.1063(18) Uani 1 1 d . . . . .
H56A H 0.834374 0.278442 0.403824 0.159 Uiso 1 1 calc R U . . .
H56B H 0.737664 0.245367 0.424621 0.159 Uiso 1 1 calc R U . . .
H56C H 0.807890 0.308615 0.464179 0.159 Uiso 1 1 calc R U . . .
C57B C 0.4315(3) 0.4124(2) 0.43979(16) 0.0727(12) Uani 1 1 d . . . . .
H57A H 0.434532 0.457749 0.466283 0.109 Uiso 1 1 calc R U . . .
H57B H 0.415549 0.376537 0.456732 0.109 Uiso 1 1 calc R U . . .
H57C H 0.376528 0.410777 0.411197 0.109 Uiso 1 1 calc R U . . .
C58B C 0.2527(3) 0.6692(2) 0.4192(2) 0.0933(15) Uani 1 1 d . . . . .
H58A H 0.227954 0.666200 0.382319 0.140 Uiso 1 1 calc R U . . .
H58B H 0.202075 0.693337 0.442985 0.140 Uiso 1 1 calc R U . . .
H58C H 0.259754 0.622599 0.422741 0.140 Uiso 1 1 calc R U . . .
C59B C 0.4635(5) 0.8945(3) 0.5136(3) 0.149(3) Uani 1 1 d . . . . .
H59A H 0.482408 0.898542 0.551185 0.224 Uiso 1 1 calc R U . . .
H59B H 0.393995 0.912735 0.509446 0.224 Uiso 1 1 calc R U . . .
H59C H 0.515528 0.920963 0.500981 0.224 Uiso 1 1 calc R U . . .
C60B C 0.6526(4) 0.6855(3) 0.4086(3) 0.144(3) Uani 1 1 d . . . . .
H60A H 0.675225 0.652353 0.427554 0.215 Uiso 1 1 calc R U . . .
H60B H 0.707232 0.722431 0.414796 0.215 Uiso 1 1 calc R U . . .
H60C H 0.640682 0.661926 0.370391 0.215 Uiso 1 1 calc R U . . .
C61B C 0.2140(4) 0.2184(2) 0.1856(2) 0.0935(16) Uani 1 1 d . . . . .
H61A H 0.274742 0.203640 0.165607 0.140 Uiso 1 1 calc R U . . .
H61B H 0.183831 0.179433 0.195566 0.140 Uiso 1 1 calc R U . . .
H61C H 0.236417 0.255915 0.217858 0.140 Uiso 1 1 calc R U . . .
C62B C -0.1394(4) 0.1770(2) 0.0721(2) 0.1002(16) Uani 1 1 d . . . . .
H62A H -0.179129 0.172930 0.101383 0.150 Uiso 1 1 calc R U . . .
H62B H -0.121093 0.131072 0.051366 0.150 Uiso 1 1 calc R U . . .
H62C H -0.182399 0.198261 0.049044 0.150 Uiso 1 1 calc R U . . .
C63B C 0.0892(4) 0.3948(2) 0.08860(19) 0.0851(14) Uani 1 1 d . . . . .
H63A H 0.103371 0.433459 0.121002 0.128 Uiso 1 1 calc R U . . .
H63B H 0.025890 0.402918 0.068032 0.128 Uiso 1 1 calc R U . . .
H63C H 0.148967 0.390842 0.067140 0.128 Uiso 1 1 calc R U . . .
C64B C 0.4150(4) 0.5041(3) 0.09196(19) 0.0986(17) Uani 1 1 d . . . . .
H64A H 0.350849 0.476994 0.074352 0.148 Uiso 1 1 calc R U . . .
H64B H 0.433779 0.536420 0.072313 0.148 Uiso 1 1 calc R U . . .
H64C H 0.403188 0.529874 0.128426 0.148 Uiso 1 1 calc R U . . .
C65B C 0.7632(3) 0.4118(2) 0.0252(2) 0.0915(15) Uani 1 1 d . . . . .
H65A H 0.766499 0.365483 0.000524 0.137 Uiso 1 1 calc R U . . .
H65B H 0.830147 0.424761 0.047216 0.137 Uiso 1 1 calc R U . . .
H65C H 0.749606 0.444893 0.004881 0.137 Uiso 1 1 calc R U . . .
C66B C 0.5950(4) 0.3185(2) 0.1628(2) 0.0936(15) Uani 1 1 d . . . . .
H66A H 0.578615 0.344267 0.198548 0.140 Uiso 1 1 calc R U . . .
H66B H 0.665550 0.301008 0.164803 0.140 Uiso 1 1 calc R U . . .
H66C H 0.543570 0.279680 0.148052 0.140 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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Er1A O2A 73.63(8) . . ?
O1A Er1A O3A 83.03(8) . . ?
O1A Er1A O4A 109.60(9) . . ?
O1A Er1A O5A 162.63(8) . . ?
O1A Er1A O6A 107.65(9) . . ?
O1A Er1A O7A 79.26(9) . . ?
O2A Er1A O4A 76.59(8) . . ?
O2A Er1A O5A 122.79(8) . . ?
O2A Er1A O6A 73.89(9) . . ?
O2A Er1A O7A 131.75(9) . . ?
O3A Er1A O2A 133.47(8) . . ?
O3A Er1A O4A 74.24(8) . . ?
O3A Er1A O5A 87.80(8) . . ?
O3A Er1A O6A 152.56(9) . . ?
O3A Er1A O7A 79.95(8) . . ?
O4A Er1A O5A 81.80(9) . . ?
O4A Er1A O7A 151.18(9) . . ?
O5A Er1A O7A 84.64(9) . . ?
O6A Er1A O4A 122.54(9) . . ?
O6A Er1A O5A 74.79(8) . . ?
O6A Er1A O7A 77.49(9) . . ?
C1A O1A Er1A 136.7(2) . . ?
C3A O2A Er1A 137.0(2) . . ?
C6A O3A Er1A 135.8(2) . . ?
C4A O4A Er1A 135.2(2) . . ?
C7A O5A Er1A 134.8(2) . . ?
C9A O6A Er1A 136.6(2) . . ?
C10A O7A Er1A 134.4(3) . . ?
C10A N1A C11A 120.1(4) . . ?
C10A N1A C12A 122.2(4) . . ?
C11A N1A C12A 117.6(4) . . ?
O1A C1A C2A 123.6(3) . . ?
O1A C1A C13A 114.6(3) . . ?
C2A C1A C13A 121.7(3) . . ?
C1A C2A H2A 118.3 . . ?
C1A C2A C3A 123.4(3) . . ?
C3A C2A H2A 118.3 . . ?
O2A C3A C2A 124.0(3) . . ?
O2A C3A C19A 114.9(3) . . ?
C2A C3A C19A 121.0(3) . . ?
O4A C4A C5A 124.4(3) . . ?
O4A C4A C31A 116.3(3) . . ?
C5A C4A C31A 119.3(3) . . ?
C4A C5A H5A 118.0 . . ?
C4A C5A C6A 123.9(3) . . ?
C6A C5A H5A 118.0 . . ?
O3A C6A C5A 123.8(3) . . ?
O3A C6A C25A 116.8(3) . . ?
C5A C6A C25A 119.4(3) . . ?
O5A C7A C8A 125.0(3) . . ?
O5A C7A C37A 117.6(3) . . ?
C8A C7A C37A 117.4(3) . . ?
C7A C8A H8A 117.6 . . ?
C9A C8A C7A 124.7(3) . . ?
C9A C8A H8A 117.6 . . ?
O6A C9A C8A 123.8(3) . . ?
O6A C9A C43A 116.3(3) . . ?
C8A C9A C43A 119.9(3) . . ?
O7A C10A N1A 124.2(4) . . ?
O7A C10A H10A 117.9 . . ?
N1A C10A H10A 117.9 . . ?
N1A C11A H11G 109.5 . . ?
N1A C11A H11H 109.5 . . ?
N1A C11A H11I 109.5 . . ?
H11G C11A H11H 109.5 . . ?
H11G C11A H11I 109.5 . . ?
H11H C11A H11I 109.5 . . ?
N1A C12A H12G 109.5 . . ?
N1A C12A H12H 109.5 . . ?
N1A C12A H12I 109.5 . . ?
H12G C12A H12H 109.5 . . ?
H12G C12A H12I 109.5 . . ?
H12H C12A H12I 109.5 . . ?
C14A C13A C1A 122.5(3) . . ?
C18A C13A C1A 117.7(3) . . ?
C18A C13A C14A 119.7(3) . . ?
C13A C14A C15A 118.6(4) . . ?
C13A C14A C51A 121.3(4) . . ?
C15A C14A C51A 120.2(4) . . ?
C14A C15A H15A 118.7 . . ?
C16A C15A C14A 122.5(4) . . ?
C16A C15A H15A 118.7 . . ?
C15A C16A C17A 117.8(4) . . ?
C15A C16A C50A 121.8(4) . . ?
C17A C16A C50A 120.3(5) . . ?
C16A C17A H17A 118.9 . . ?
C16A C17A C18A 122.2(4) . . ?
C18A C17A H17A 118.9 . . ?
C13A C18A C49A 121.5(3) . . ?
C17A C18A C13A 119.1(4) . . ?
C17A C18A C49A 119.4(4) . . ?
C20A C19A C3A 120.4(3) . . ?
C20A C19A C24A 119.8(3) . . ?
C24A C19A C3A 119.7(3) . . ?
C19A C20A C52A 121.1(3) . . ?
C21A C20A C19A 118.9(4) . . ?
C21A C20A C52A 120.1(4) . . ?
C20A C21A H21A 118.7 . . ?
C22A C21A C20A 122.5(4) . . ?
C22A C21A H21A 118.7 . . ?
C21A C22A C53A 121.2(5) . . ?
C23A C22A C21A 117.9(4) . . ?
C23A C22A C53A 120.8(5) . . ?
C22A C23A H23A 119.0 . . ?
C22A C23A C24A 122.1(4) . . ?
C24A C23A H23A 119.0 . . ?
C19A C24A C23A 118.7(4) . . ?
C19A C24A C54A 121.0(3) . . ?
C23A C24A C54A 120.2(4) . . ?
C26A C25A C6A 117.9(3) . . ?
C26A C25A C30A 120.0(3) . . ?
C30A C25A C6A 122.2(3) . . ?
C25A C26A C60A 121.6(3) . . ?
C27A C26A C25A 119.0(4) . . ?
C27A C26A C60A 119.4(4) . . ?
C26A C27A H27A 119.0 . . ?
C28A C27A C26A 122.1(4) . . ?
C28A C27A H27A 119.0 . . ?
C27A C28A C59A 121.0(5) . . ?
C29A C28A C27A 118.1(4) . . ?
C29A C28A C59A 120.9(5) . . ?
C28A C29A H29A 118.5 . . ?
C28A C29A C30A 123.0(4) . . ?
C30A C29A H29A 118.5 . . ?
C25A C30A C58A 123.1(3) . . ?
C29A C30A C25A 117.8(4) . . ?
C29A C30A C58A 119.1(4) . . ?
C32A C31A C4A 121.9(3) . . ?
C32A C31A C36A 120.2(3) . . ?
C36A C31A C4A 117.9(3) . . ?
C31A C32A C33A 118.2(4) . . ?
C31A C32A C55A 121.5(4) . . ?
C33A C32A C55A 120.4(4) . . ?
C32A C33A H33A 118.6 . . ?
C34A C33A C32A 122.7(5) . . ?
C34A C33A H33A 118.6 . . ?
C33A C34A C35A 118.2(4) . . ?
C33A C34A C56A 121.8(5) . . ?
C35A C34A C56A 120.1(5) . . ?
C34A C35A H35A 119.1 . . ?
C34A C35A C36A 121.7(4) . . ?
C36A C35A H35A 119.1 . . ?
C31A C36A C57A 120.5(3) . . ?
C35A C36A C31A 118.9(4) . . ?
C35A C36A C57A 120.6(4) . . ?
C38A C37A C7A 121.0(3) . . ?
C38A C37A C42A 120.9(3) . . ?
C42A C37A C7A 118.1(3) . . ?
C37A C38A C39A 118.6(4) . . ?
C37A C38A C64A 120.8(4) . . ?
C39A C38A C64A 120.6(4) . . ?
C38A C39A H39A 119.3 . . ?
C40A C39A C38A 121.5(4) . . ?
C40A C39A H39A 119.3 . . ?
C39A C40A C65A 121.4(4) . . ?
C41A C40A C39A 118.6(4) . . ?
C41A C40A C65A 120.0(4) . . ?
C40A C41A H41A 119.0 . . ?
C40A C41A C42A 122.1(4) . . ?
C42A C41A H41A 119.0 . . ?
C37A C42A C66A 121.0(4) . . ?
C41A C42A C37A 118.3(4) . . ?
C41A C42A C66A 120.7(4) . . ?
C44A C43A C9A 120.0(4) . . ?
C44A C43A C48A 119.6(4) . . ?
C48A C43A C9A 120.2(4) . . ?
C43A C44A C45A 118.7(5) . . ?
C43A C44A C63A 120.8(4) . . ?
C45A C44A C63A 120.5(5) . . ?
C44A C45A H45A 118.9 . . ?
C46A C45A C44A 122.1(6) . . ?
C46A C45A H45A 118.9 . . ?
C45A C46A C62A 121.2(7) . . ?
C47A C46A C45A 118.8(5) . . ?
C47A C46A C62A 120.0(7) . . ?
C46A C47A H47A 119.0 . . ?
C46A C47A C48A 122.0(6) . . ?
C48A C47A H47A 119.0 . . ?
C43A C48A C47A 118.7(5) . . ?
C43A C48A C61A 121.4(4) . . ?
C47A C48A C61A 119.9(5) . . ?
C18A C49A H49D 109.5 . . ?
C18A C49A H49E 109.5 . . ?
C18A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C16A C50A H50D 109.5 . . ?
C16A C50A H50E 109.5 . . ?
C16A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C14A C51A H51D 109.5 . . ?
C14A C51A H51E 109.5 . . ?
C14A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C20A C52A H52D 109.5 . . ?
C20A C52A H52E 109.5 . . ?
C20A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C22A C53A H53D 109.5 . . ?
C22A C53A H53E 109.5 . . ?
C22A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C24A C54A H54D 109.5 . . ?
C24A C54A H54E 109.5 . . ?
C24A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C32A C55A H55D 109.5 . . ?
C32A C55A H55E 109.5 . . ?
C32A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C34A C56A H56D 109.5 . . ?
C34A C56A H56E 109.5 . . ?
C34A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C36A C57A H57D 109.5 . . ?
C36A C57A H57E 109.5 . . ?
C36A C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C30A C58A H58D 109.5 . . ?
C30A C58A H58E 109.5 . . ?
C30A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C28A C59A H59D 109.5 . . ?
C28A C59A H59E 109.5 . . ?
C28A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C26A C60A H60D 109.5 . . ?
C26A C60A H60E 109.5 . . ?
C26A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C48A C61A H61D 109.5 . . ?
C48A C61A H61E 109.5 . . ?
C48A C61A H61F 109.5 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C46A C62A H62D 109.5 . . ?
C46A C62A H62E 109.5 . . ?
C46A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C44A C63A H63D 109.5 . . ?
C44A C63A H63E 109.5 . . ?
C44A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C38A C64A H64D 109.5 . . ?
C38A C64A H64E 109.5 . . ?
C38A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C40A C65A H65D 109.5 . . ?
C40A C65A H65E 109.5 . . ?
C40A C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C42A C66A H66D 109.5 . . ?
C42A C66A H66E 109.5 . . ?
C42A C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
O1B Er1B O7B 73.3(2) . . ?
O1B Er1B O7C 80.3(13) . . ?
O2B Er1B O1B 74.05(9) . . ?
O2B Er1B O4B 74.57(8) . . ?
O2B Er1B O5B 139.59(9) . . ?
O2B Er1B O7B 144.0(2) . . ?
O2B Er1B O7C 151.7(10) . . ?
O3B Er1B O1B 96.34(9) . . ?
O3B Er1B O2B 91.21(9) . . ?
O3B Er1B O4B 75.17(8) . . ?
O3B Er1B O5B 107.78(9) . . ?
O3B Er1B O6B 176.67(8) . . ?
O3B Er1B O7B 77.8(4) . . ?
O3B Er1B O7C 79.9(19) . . ?
O4B Er1B O1B 147.25(8) . . ?
O4B Er1B O5B 76.37(8) . . ?
O4B Er1B O7B 132.8(3) . . ?
O4B Er1B O7C 127.5(16) . . ?
O5B Er1B O1B 135.53(8) . . ?
O5B Er1B O7B 76.1(2) . . ?
O5B Er1B O7C 68.4(10) . . ?
O6B Er1B O1B 83.88(9) . . ?
O6B Er1B O2B 85.65(9) . . ?
O6B Er1B O4B 102.87(8) . . ?
O6B Er1B O5B 74.12(8) . . ?
O6B Er1B O7B 105.5(4) . . ?
O6B Er1B O7C 103.4(19) . . ?
C1B O1B Er1B 134.9(2) . . ?
C3B O2B Er1B 135.2(2) . . ?
C6B O3B Er1B 133.1(2) . . ?
C4B O4B Er1B 132.5(2) . . ?
C7B O5B Er1B 135.6(2) . . ?
C9B O6B Er1B 136.4(2) . . ?
C10B O7B Er1B 137.5(9) . . ?
C10C O7C Er1B 138(3) . . ?
C10B N1B C11B 121.5(12) . . ?
C10B N1B C12B 121.7(9) . . ?
C12B N1B C11B 116.7(7) . . ?
C10C N1C C11C 125(4) . . ?
C10C N1C C12C 118(4) . . ?
C11C N1C C12C 103(4) . . ?
O1B C1B C2B 124.7(4) . . ?
O1B C1B C13B 118.2(3) . . ?
C2B C1B C13B 117.1(3) . . ?
C1B C2B H2B 117.9 . . ?
C3B C2B C1B 124.1(4) . . ?
C3B C2B H2B 117.9 . . ?
O2B C3B C2B 124.9(3) . . ?
O2B C3B C19B 115.9(3) . . ?
C2B C3B C19B 119.1(3) . . ?
O4B C4B C5B 124.7(3) . . ?
O4B C4B C31B 117.2(3) . . ?
C5B C4B C31B 118.0(3) . . ?
C4B C5B H5B 117.7 . . ?
C6B C5B C4B 124.6(3) . . ?
C6B C5B H5B 117.7 . . ?
O3B C6B C5B 124.3(3) . . ?
O3B C6B C25B 116.1(3) . . ?
C5B C6B C25B 119.6(3) . . ?
O5B C7B C8B 124.6(3) . . ?
O5B C7B C37B 116.9(3) . . ?
C8B C7B C37B 118.4(3) . . ?
C7B C8B H8B 117.8 . . ?
C9B C8B C7B 124.5(3) . . ?
C9B C8B H8B 117.8 . . ?
O6B C9B C8B 124.2(3) . . ?
O6B C9B C43B 114.9(3) . . ?
C8B C9B C43B 120.8(3) . . ?
O7B C10B N1B 124.2(10) . . ?
O7B C10B H10B 117.9 . . ?
N1B C10B H10B 117.9 . . ?
O7C C10C N1C 129(4) . . ?
O7C C10C H10C 115.7 . . ?
N1C C10C H10C 115.7 . . ?
N1B C11B H11A 109.5 . . ?
N1B C11B H11B 109.5 . . ?
N1B C11B H11C 109.5 . . ?
H11A C11B H11B 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
N1C C11C H11D 109.5 . . ?
N1C C11C H11E 109.5 . . ?
N1C C11C H11F 109.5 . . ?
H11D C11C H11E 109.5 . . ?
H11D C11C H11F 109.5 . . ?
H11E C11C H11F 109.5 . . ?
N1B C12B H12A 109.5 . . ?
N1B C12B H12B 109.5 . . ?
N1B C12B H12C 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
N1C C12C H12D 109.5 . . ?
N1C C12C H12E 109.5 . . ?
N1C C12C H12F 109.5 . . ?
H12D C12C H12E 109.5 . . ?
H12D C12C H12F 109.5 . . ?
H12E C12C H12F 109.5 . . ?
C14B C13B C1B 121.3(3) . . ?
C14B C13B C18B 119.9(4) . . ?
C18B C13B C1B 118.8(4) . . ?
C13B C14B C49B 120.5(4) . . ?
C15B C14B C13B 118.6(4) . . ?
C15B C14B C49B 120.9(4) . . ?
C14B C15B H15B 118.5 . . ?
C14B C15B C16B 123.0(4) . . ?
C16B C15B H15B 118.5 . . ?
C15B C16B C50B 121.2(4) . . ?
C17B C16B C15B 117.1(4) . . ?
C17B C16B C50B 121.6(4) . . ?
C16B C17B H17B 118.8 . . ?
C16B C17B C18B 122.5(4) . . ?
C18B C17B H17B 118.8 . . ?
C13B C18B C51B 121.3(4) . . ?
C17B C18B C13B 118.8(4) . . ?
C17B C18B C51B 119.8(4) . . ?
C20B C19B C3B 121.7(4) . . ?
C20B C19B C24B 120.1(4) . . ?
C24B C19B C3B 118.1(4) . . ?
C19B C20B C21B 118.0(5) . . ?
C19B C20B C52B 121.2(4) . . ?
C21B C20B C52B 120.8(5) . . ?
C20B C21B H21B 118.7 . . ?
C22B C21B C20B 122.7(5) . . ?
C22B C21B H21B 118.7 . . ?
C21B C22B C23B 118.3(5) . . ?
C21B C22B C53B 121.3(6) . . ?
C23B C22B C53B 120.5(6) . . ?
C22B C23B H23B 118.9 . . ?
C22B C23B C24B 122.3(5) . . ?
C24B C23B H23B 118.9 . . ?
C19B C24B C54B 121.2(4) . . ?
C23B C24B C19B 118.6(5) . . ?
C23B C24B C54B 120.2(5) . . ?
C26B C25B C6B 121.6(4) . . ?
C30B C25B C6B 119.1(3) . . ?
C30B C25B C26B 119.3(4) . . ?
C25B C26B C27B 118.5(4) . . ?
C25B C26B C60B 121.6(4) . . ?
C27B C26B C60B 119.9(4) . . ?
C26B C27B H27B 118.6 . . ?
C28B C27B C26B 122.7(4) . . ?
C28B C27B H27B 118.6 . . ?
C27B C28B C59B 121.8(5) . . ?
C29B C28B C27B 117.4(4) . . ?
C29B C28B C59B 120.8(5) . . ?
C28B C29B H29B 118.7 . . ?
C28B C29B C30B 122.5(4) . . ?
C30B C29B H29B 118.7 . . ?
C25B C30B C58B 120.7(3) . . ?
C29B C30B C25B 119.5(4) . . ?
C29B C30B C58B 119.7(4) . . ?
C32B C31B C4B 118.7(3) . . ?
C32B C31B C36B 120.5(3) . . ?
C36B C31B C4B 120.9(3) . . ?
C31B C32B C55B 121.5(4) . . ?
C33B C32B C31B 118.6(4) . . ?
C33B C32B C55B 119.9(4) . . ?
C32B C33B H33B 118.8 . . ?
C34B C33B C32B 122.4(4) . . ?
C34B C33B H33B 118.8 . . ?
C33B C34B C35B 118.2(4) . . ?
C33B C34B C56B 120.7(4) . . ?
C35B C34B C56B 121.1(4) . . ?
C34B C35B H35B 119.0 . . ?
C34B C35B C36B 121.9(4) . . ?
C36B C35B H35B 119.0 . . ?
C31B C36B C35B 118.4(4) . . ?
C31B C36B C57B 121.4(3) . . ?
C35B C36B C57B 120.1(4) . . ?
C38B C37B C7B 119.4(3) . . ?
C38B C37B C42B 119.5(3) . . ?
C42B C37B C7B 121.1(3) . . ?
C37B C38B C64B 120.9(4) . . ?
C39B C38B C37B 119.2(4) . . ?
C39B C38B C64B 119.9(4) . . ?
C38B C39B H39B 118.8 . . ?
C40B C39B C38B 122.4(4) . . ?
C40B C39B H39B 118.8 . . ?
C39B C40B C41B 117.5(4) . . ?
C39B C40B C65B 121.1(4) . . ?
C41B C40B C65B 121.4(4) . . ?
C40B C41B H41B 118.9 . . ?
C42B C41B C40B 122.1(4) . . ?
C42B C41B H41B 118.9 . . ?
C37B C42B C66B 120.8(4) . . ?
C41B C42B C37B 119.3(4) . . ?
C41B C42B C66B 119.9(4) . . ?
C44B C43B C9B 118.7(3) . . ?
C48B C43B C9B 121.3(3) . . ?
C48B C43B C44B 120.0(3) . . ?
C43B C44B C63B 121.5(3) . . ?
C45B C44B C43B 118.4(3) . . ?
C45B C44B C63B 120.0(3) . . ?
C44B C45B H45B 118.7 . . ?
C46B C45B C44B 122.5(4) . . ?
C46B C45B H45B 118.7 . . ?
C45B C46B C62B 121.4(4) . . ?
C47B C46B C45B 117.7(4) . . ?
C47B C46B C62B 120.9(4) . . ?
C46B C47B H47B 118.9 . . ?
C46B C47B C48B 122.1(4) . . ?
C48B C47B H47B 118.9 . . ?
C43B C48B C61B 121.1(4) . . ?
C47B C48B C43B 119.1(4) . . ?
C47B C48B C61B 119.9(4) . . ?
C14B C49B H49A 109.5 . . ?
C14B C49B H49B 109.5 . . ?
C14B C49B H49C 109.5 . . ?
H49A C49B H49B 109.5 . . ?
H49A C49B H49C 109.5 . . ?
H49B C49B H49C 109.5 . . ?
C16B C50B H50A 109.5 . . ?
C16B C50B H50B 109.5 . . ?
C16B C50B H50C 109.5 . . ?
H50A C50B H50B 109.5 . . ?
H50A C50B H50C 109.5 . . ?
H50B C50B H50C 109.5 . . ?
C18B C51B H51A 109.5 . . ?
C18B C51B H51B 109.5 . . ?
C18B C51B H51C 109.5 . . ?
H51A C51B H51B 109.5 . . ?
H51A C51B H51C 109.5 . . ?
H51B C51B H51C 109.5 . . ?
C20B C52B H52A 109.5 . . ?
C20B C52B H52B 109.5 . . ?
C20B C52B H52C 109.5 . . ?
H52A C52B H52B 109.5 . . ?
H52A C52B H52C 109.5 . . ?
H52B C52B H52C 109.5 . . ?
C22B C53B H53A 109.5 . . ?
C22B C53B H53B 109.5 . . ?
C22B C53B H53C 109.5 . . ?
H53A C53B H53B 109.5 . . ?
H53A C53B H53C 109.5 . . ?
H53B C53B H53C 109.5 . . ?
C24B C54B H54A 109.5 . . ?
C24B C54B H54B 109.5 . . ?
C24B C54B H54C 109.5 . . ?
H54A C54B H54B 109.5 . . ?
H54A C54B H54C 109.5 . . ?
H54B C54B H54C 109.5 . . ?
C32B C55B H55A 109.5 . . ?
C32B C55B H55B 109.5 . . ?
C32B C55B H55C 109.5 . . ?
H55A C55B H55B 109.5 . . ?
H55A C55B H55C 109.5 . . ?
H55B C55B H55C 109.5 . . ?
C34B C56B H56A 109.5 . . ?
C34B C56B H56B 109.5 . . ?
C34B C56B H56C 109.5 . . ?
H56A C56B H56B 109.5 . . ?
H56A C56B H56C 109.5 . . ?
H56B C56B H56C 109.5 . . ?
C36B C57B H57A 109.5 . . ?
C36B C57B H57B 109.5 . . ?
C36B C57B H57C 109.5 . . ?
H57A C57B H57B 109.5 . . ?
H57A C57B H57C 109.5 . . ?
H57B C57B H57C 109.5 . . ?
C30B C58B H58A 109.5 . . ?
C30B C58B H58B 109.5 . . ?
C30B C58B H58C 109.5 . . ?
H58A C58B H58B 109.5 . . ?
H58A C58B H58C 109.5 . . ?
H58B C58B H58C 109.5 . . ?
C28B C59B H59A 109.5 . . ?
C28B C59B H59B 109.5 . . ?
C28B C59B H59C 109.5 . . ?
H59A C59B H59B 109.5 . . ?
H59A C59B H59C 109.5 . . ?
H59B C59B H59C 109.5 . . ?
C26B C60B H60A 109.5 . . ?
C26B C60B H60B 109.5 . . ?
C26B C60B H60C 109.5 . . ?
H60A C60B H60B 109.5 . . ?
H60A C60B H60C 109.5 . . ?
H60B C60B H60C 109.5 . . ?
C48B C61B H61A 109.5 . . ?
C48B C61B H61B 109.5 . . ?
C48B C61B H61C 109.5 . . ?
H61A C61B H61B 109.5 . . ?
H61A C61B H61C 109.5 . . ?
H61B C61B H61C 109.5 . . ?
C46B C62B H62A 109.5 . . ?
C46B C62B H62B 109.5 . . ?
C46B C62B H62C 109.5 . . ?
H62A C62B H62B 109.5 . . ?
H62A C62B H62C 109.5 . . ?
H62B C62B H62C 109.5 . . ?
C44B C63B H63A 109.5 . . ?
C44B C63B H63B 109.5 . . ?
C44B C63B H63C 109.5 . . ?
H63A C63B H63B 109.5 . . ?
H63A C63B H63C 109.5 . . ?
H63B C63B H63C 109.5 . . ?
C38B C64B H64A 109.5 . . ?
C38B C64B H64B 109.5 . . ?
C38B C64B H64C 109.5 . . ?
H64A C64B H64B 109.5 . . ?
H64A C64B H64C 109.5 . . ?
H64B C64B H64C 109.5 . . ?
C40B C65B H65A 109.5 . . ?
C40B C65B H65B 109.5 . . ?
C40B C65B H65C 109.5 . . ?
H65A C65B H65B 109.5 . . ?
H65A C65B H65C 109.5 . . ?
H65B C65B H65C 109.5 . . ?
C42B C66B H66A 109.5 . . ?
C42B C66B H66B 109.5 . . ?
C42B C66B H66C 109.5 . . ?
H66A C66B H66B 109.5 . . ?
H66A C66B H66C 109.5 . . ?
H66B C66B H66C 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 O1A 2.256(2) . ?
Er1A O2A 2.266(2) . ?
Er1A O3A 2.260(2) . ?
Er1A O4A 2.274(2) . ?
Er1A O5A 2.278(2) . ?
Er1A O6A 2.268(2) . ?
Er1A O7A 2.335(2) . ?
O1A C1A 1.271(4) . ?
O2A C3A 1.257(4) . ?
O3A C6A 1.258(4) . ?
O4A C4A 1.263(4) . ?
O5A C7A 1.265(4) . ?
O6A C9A 1.257(4) . ?
O7A C10A 1.232(4) . ?
N1A C10A 1.314(4) . ?
N1A C11A 1.449(6) . ?
N1A C12A 1.454(5) . ?
C1A C2A 1.389(5) . ?
C1A C13A 1.493(5) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.392(5) . ?
C3A C19A 1.496(4) . ?
C4A C5A 1.394(5) . ?
C4A C31A 1.500(4) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.397(4) . ?
C6A C25A 1.499(4) . ?
C7A C8A 1.391(5) . ?
C7A C37A 1.504(5) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.384(5) . ?
C9A C43A 1.510(5) . ?
C10A H10A 0.9300 . ?
C11A H11G 0.9600 . ?
C11A H11H 0.9600 . ?
C11A H11I 0.9600 . ?
C12A H12G 0.9600 . ?
C12A H12H 0.9600 . ?
C12A H12I 0.9600 . ?
C13A C14A 1.390(5) . ?
C13A C18A 1.390(5) . ?
C14A C15A 1.391(5) . ?
C14A C51A 1.514(6) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.359(6) . ?
C16A C17A 1.374(6) . ?
C16A C50A 1.514(5) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.379(5) . ?
C18A C49A 1.517(5) . ?
C19A C20A 1.389(5) . ?
C19A C24A 1.392(5) . ?
C20A C21A 1.380(5) . ?
C20A C52A 1.503(6) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.369(6) . ?
C22A C23A 1.366(6) . ?
C22A C53A 1.529(5) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.392(5) . ?
C24A C54A 1.505(5) . ?
C25A C26A 1.394(5) . ?
C25A C30A 1.399(5) . ?
C26A C27A 1.383(5) . ?
C26A C60A 1.516(5) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.366(6) . ?
C28A C29A 1.364(6) . ?
C28A C59A 1.533(6) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.387(5) . ?
C30A C58A 1.505(5) . ?
C31A C32A 1.388(5) . ?
C31A C36A 1.391(5) . ?
C32A C33A 1.391(6) . ?
C32A C55A 1.498(6) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.359(7) . ?
C34A C35A 1.373(6) . ?
C34A C56A 1.531(6) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.389(5) . ?
C36A C57A 1.498(6) . ?
C37A C38A 1.382(5) . ?
C37A C42A 1.392(5) . ?
C38A C39A 1.386(5) . ?
C38A C64A 1.513(5) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.377(6) . ?
C40A C41A 1.368(6) . ?
C40A C65A 1.519(6) . ?
C41A H41A 0.9300 . ?
C41A C42A 1.380(5) . ?
C42A C66A 1.517(6) . ?
C43A C44A 1.379(6) . ?
C43A C48A 1.392(6) . ?
C44A C45A 1.386(6) . ?
C44A C63A 1.486(6) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.360(7) . ?
C46A C47A 1.340(8) . ?
C46A C62A 1.537(6) . ?
C47A H47A 0.9300 . ?
C47A C48A 1.393(7) . ?
C48A C61A 1.504(7) . ?
C49A H49D 0.9600 . ?
C49A H49E 0.9600 . ?
C49A H49F 0.9600 . ?
C50A H50D 0.9600 . ?
C50A H50E 0.9600 . ?
C50A H50F 0.9600 . ?
C51A H51D 0.9600 . ?
C51A H51E 0.9600 . ?
C51A H51F 0.9600 . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 0.9600 . ?
C53A H53D 0.9600 . ?
C53A H53E 0.9600 . ?
C53A H53F 0.9600 . ?
C54A H54D 0.9600 . ?
C54A H54E 0.9600 . ?
C54A H54F 0.9600 . ?
C55A H55D 0.9600 . ?
C55A H55E 0.9600 . ?
C55A H55F 0.9600 . ?
C56A H56D 0.9600 . ?
C56A H56E 0.9600 . ?
C56A H56F 0.9600 . ?
C57A H57D 0.9600 . ?
C57A H57E 0.9600 . ?
C57A H57F 0.9600 . ?
C58A H58D 0.9600 . ?
C58A H58E 0.9600 . ?
C58A H58F 0.9600 . ?
C59A H59D 0.9600 . ?
C59A H59E 0.9600 . ?
C59A H59F 0.9600 . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
C61A H61D 0.9600 . ?
C61A H61E 0.9600 . ?
C61A H61F 0.9600 . ?
C62A H62D 0.9600 . ?
C62A H62E 0.9600 . ?
C62A H62F 0.9600 . ?
C63A H63D 0.9600 . ?
C63A H63E 0.9600 . ?
C63A H63F 0.9600 . ?
C64A H64D 0.9600 . ?
C64A H64E 0.9600 . ?
C64A H64F 0.9600 . ?
C65A H65D 0.9600 . ?
C65A H65E 0.9600 . ?
C65A H65F 0.9600 . ?
C66A H66D 0.9600 . ?
C66A H66E 0.9600 . ?
C66A H66F 0.9600 . ?
Er1B O1B 2.304(2) . ?
Er1B O2B 2.272(2) . ?
Er1B O3B 2.252(2) . ?
Er1B O4B 2.286(2) . ?
Er1B O5B 2.297(2) . ?
Er1B O6B 2.271(2) . ?
Er1B O7B 2.312(4) . ?
Er1B O7C 2.310(17) . ?
O1B C1B 1.249(4) . ?
O2B C3B 1.272(4) . ?
O3B C6B 1.274(4) . ?
O4B C4B 1.259(4) . ?
O5B C7B 1.253(4) . ?
O6B C9B 1.268(4) . ?
O7B C10B 1.205(11) . ?
O7C C10C 1.21(2) . ?
N1B C10B 1.324(8) . ?
N1B C11B 1.454(12) . ?
N1B C12B 1.396(13) . ?
N1C C10C 1.32(2) . ?
N1C C11C 1.39(2) . ?
N1C C12C 1.45(2) . ?
C1B C2B 1.398(5) . ?
C1B C13B 1.511(5) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.378(5) . ?
C3B C19B 1.507(5) . ?
C4B C5B 1.397(5) . ?
C4B C31B 1.494(5) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.386(5) . ?
C6B C25B 1.499(5) . ?
C7B C8B 1.400(5) . ?
C7B C37B 1.503(5) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.379(5) . ?
C9B C43B 1.506(5) . ?
C10B H10B 0.9300 . ?
C10C H10C 0.9300 . ?
C11B H11A 0.9600 . ?
C11B H11B 0.9600 . ?
C11B H11C 0.9600 . ?
C11C H11D 0.9600 . ?
C11C H11E 0.9600 . ?
C11C H11F 0.9600 . ?
C12B H12A 0.9600 . ?
C12B H12B 0.9600 . ?
C12B H12C 0.9600 . ?
C12C H12D 0.9600 . ?
C12C H12E 0.9600 . ?
C12C H12F 0.9600 . ?
C13B C14B 1.384(5) . ?
C13B C18B 1.400(5) . ?
C14B C15B 1.374(5) . ?
C14B C49B 1.509(5) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.379(6) . ?
C16B C17B 1.371(6) . ?
C16B C50B 1.512(6) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.377(5) . ?
C18B C51B 1.508(5) . ?
C19B C20B 1.381(6) . ?
C19B C24B 1.386(6) . ?
C20B C21B 1.395(6) . ?
C20B C52B 1.499(6) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.346(7) . ?
C22B C23B 1.356(7) . ?
C22B C53B 1.538(7) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.382(6) . ?
C24B C54B 1.515(7) . ?
C25B C26B 1.391(5) . ?
C25B C30B 1.385(5) . ?
C26B C27B 1.393(6) . ?
C26B C60B 1.503(6) . ?
C27B H27B 0.9300 . ?
C27B C28B 1.369(6) . ?
C28B C29B 1.359(6) . ?
C28B C59B 1.521(6) . ?
C29B H29B 0.9300 . ?
C29B C30B 1.382(5) . ?
C30B C58B 1.516(5) . ?
C31B C32B 1.390(5) . ?
C31B C36B 1.392(5) . ?
C32B C33B 1.388(5) . ?
C32B C55B 1.515(5) . ?
C33B H33B 0.9300 . ?
C33B C34B 1.372(6) . ?
C34B C35B 1.374(6) . ?
C34B C56B 1.518(5) . ?
C35B H35B 0.9300 . ?
C35B C36B 1.399(5) . ?
C36B C57B 1.499(5) . ?
C37B C38B 1.388(5) . ?
C37B C42B 1.397(5) . ?
C38B C39B 1.384(5) . ?
C38B C64B 1.511(5) . ?
C39B H39B 0.9300 . ?
C39B C40B 1.373(5) . ?
C40B C41B 1.382(5) . ?
C40B C65B 1.517(5) . ?
C41B H41B 0.9300 . ?
C41B C42B 1.379(5) . ?
C42B C66B 1.513(5) . ?
C43B C44B 1.398(5) . ?
C43B C48B 1.387(5) . ?
C44B C45B 1.384(5) . ?
C44B C63B 1.506(5) . ?
C45B H45B 0.9300 . ?
C45B C46B 1.377(5) . ?
C46B C47B 1.374(5) . ?
C46B C62B 1.512(5) . ?
C47B H47B 0.9300 . ?
C47B C48B 1.386(5) . ?
C48B C61B 1.515(5) . ?
C49B H49A 0.9600 . ?
C49B H49B 0.9600 . ?
C49B H49C 0.9600 . ?
C50B H50A 0.9600 . ?
C50B H50B 0.9600 . ?
C50B H50C 0.9600 . ?
C51B H51A 0.9600 . ?
C51B H51B 0.9600 . ?
C51B H51C 0.9600 . ?
C52B H52A 0.9600 . ?
C52B H52B 0.9600 . ?
C52B H52C 0.9600 . ?
C53B H53A 0.9600 . ?
C53B H53B 0.9600 . ?
C53B H53C 0.9600 . ?
C54B H54A 0.9600 . ?
C54B H54B 0.9600 . ?
C54B H54C 0.9600 . ?
C55B H55A 0.9600 . ?
C55B H55B 0.9600 . ?
C55B H55C 0.9600 . ?
C56B H56A 0.9600 . ?
C56B H56B 0.9600 . ?
C56B H56C 0.9600 . ?
C57B H57A 0.9600 . ?
C57B H57B 0.9600 . ?
C57B H57C 0.9600 . ?
C58B H58A 0.9600 . ?
C58B H58B 0.9600 . ?
C58B H58C 0.9600 . ?
C59B H59A 0.9600 . ?
C59B H59B 0.9600 . ?
C59B H59C 0.9600 . ?
C60B H60A 0.9600 . ?
C60B H60B 0.9600 . ?
C60B H60C 0.9600 . ?
C61B H61A 0.9600 . ?
C61B H61B 0.9600 . ?
C61B H61C 0.9600 . ?
C62B H62A 0.9600 . ?
C62B H62B 0.9600 . ?
C62B H62C 0.9600 . ?
C63B H63A 0.9600 . ?
C63B H63B 0.9600 . ?
C63B H63C 0.9600 . ?
C64B H64A 0.9600 . ?
C64B H64B 0.9600 . ?
C64B H64C 0.9600 . ?
C65B H65A 0.9600 . ?
C65B H65B 0.9600 . ?
C65B H65C 0.9600 . ?
C66B H66A 0.9600 . ?
C66B H66B 0.9600 . ?
C66B H66C 0.9600 . ?
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
Er1A O1A C1A C2A -16.0(6) . . . . ?
Er1A O1A C1A C13A 161.0(2) . . . . ?
Er1A O2A C3A C2A -10.6(5) . . . . ?
Er1A O2A C3A C19A 171.4(2) . . . . ?
Er1A O3A C6A C5A -13.9(5) . . . . ?
Er1A O3A C6A C25A 165.9(2) . . . . ?
Er1A O4A C4A C5A 5.1(6) . . . . ?
Er1A O4A C4A C31A -177.9(2) . . . . ?
Er1A O5A C7A C8A 0.9(5) . . . . ?
Er1A O5A C7A C37A -175.9(2) . . . . ?
Er1A O6A C9A C8A -0.5(6) . . . . ?
Er1A O6A C9A C43A 178.4(2) . . . . ?
Er1A O7A C10A N1A -175.4(3) . . . . ?
O1A C1A C2A C3A 9.9(6) . . . . ?
O1A C1A C13A C14A 110.3(4) . . . . ?
O1A C1A C13A C18A -65.8(4) . . . . ?
O2A C3A C19A C20A 103.7(4) . . . . ?
O2A C3A C19A C24A -72.4(4) . . . . ?
O3A C6A C25A C26A -56.9(5) . . . . ?
O3A C6A C25A C30A 121.8(4) . . . . ?
O4A C4A C5A C6A 8.0(6) . . . . ?
O4A C4A C31A C32A 103.8(4) . . . . ?
O4A C4A C31A C36A -74.5(4) . . . . ?
O5A C7A C8A C9A -5.8(6) . . . . ?
O5A C7A C37A C38A -97.2(4) . . . . ?
O5A C7A C37A C42A 83.9(4) . . . . ?
O6A C9A C43A C44A 64.8(5) . . . . ?
O6A C9A C43A C48A -111.3(4) . . . . ?
C1A C2A C3A O2A 2.6(6) . . . . ?
C1A C2A C3A C19A -179.6(3) . . . . ?
C1A C13A C14A C15A -173.5(4) . . . . ?
C1A C13A C14A C51A 5.2(7) . . . . ?
C1A C13A C18A C17A 174.4(3) . . . . ?
C1A C13A C18A C49A -4.1(6) . . . . ?
C2A C1A C13A C14A -72.6(5) . . . . ?
C2A C1A C13A C18A 111.3(4) . . . . ?
C2A C3A C19A C20A -74.3(5) . . . . ?
C2A C3A C19A C24A 109.6(4) . . . . ?
C3A C19A C20A C21A -174.3(4) . . . . ?
C3A C19A C20A C52A 4.8(6) . . . . ?
C3A C19A C24A C23A 174.3(3) . . . . ?
C3A C19A C24A C54A -5.9(5) . . . . ?
C4A C5A C6A O3A -3.8(6) . . . . ?
C4A C5A C6A C25A 176.3(3) . . . . ?
C4A C31A C32A C33A -173.5(4) . . . . ?
C4A C31A C32A C55A 6.5(7) . . . . ?
C4A C31A C36A C35A 174.2(3) . . . . ?
C4A C31A C36A C57A -5.3(6) . . . . ?
C5A C4A C31A C32A -79.1(5) . . . . ?
C5A C4A C31A C36A 102.7(4) . . . . ?
C5A C6A C25A C26A 123.0(4) . . . . ?
C5A C6A C25A C30A -58.3(5) . . . . ?
C6A C25A C26A C27A 178.5(4) . . . . ?
C6A C25A C26A C60A -2.1(6) . . . . ?
C6A C25A C30A C29A -178.4(3) . . . . ?
C6A C25A C30A C58A -0.1(6) . . . . ?
C7A C8A C9A O6A 5.7(6) . . . . ?
C7A C8A C9A C43A -173.3(4) . . . . ?
C7A C37A C38A C39A -176.5(3) . . . . ?
C7A C37A C38A C64A 4.9(5) . . . . ?
C7A C37A C42A C41A 178.8(3) . . . . ?
C7A C37A C42A C66A 1.5(6) . . . . ?
C8A C7A C37A C38A 85.8(4) . . . . ?
C8A C7A C37A C42A -93.2(4) . . . . ?
C8A C9A C43A C44A -116.2(4) . . . . ?
C8A C9A C43A C48A 67.7(5) . . . . ?
C9A C43A C44A C45A -177.4(4) . . . . ?
C9A C43A C44A C63A 2.6(7) . . . . ?
C9A C43A C48A C47A 177.6(4) . . . . ?
C9A C43A C48A C61A 0.5(8) . . . . ?
C11A N1A C10A O7A 0.6(6) . . . . ?
C12A N1A C10A O7A 179.8(4) . . . . ?
C13A C1A C2A C3A -167.0(3) . . . . ?
C13A C14A C15A C16A -1.0(7) . . . . ?
C14A C13A C18A C17A -1.9(6) . . . . ?
C14A C13A C18A C49A 179.7(4) . . . . ?
C14A C15A C16A C17A -1.4(8) . . . . ?
C14A C15A C16A C50A 177.0(5) . . . . ?
C15A C16A C17A C18A 2.1(7) . . . . ?
C16A C17A C18A C13A -0.5(6) . . . . ?
C16A C17A C18A C49A 178.0(4) . . . . ?
C18A C13A C14A C15A 2.6(6) . . . . ?
C18A C13A C14A C51A -178.7(4) . . . . ?
C19A C20A C21A C22A -0.7(7) . . . . ?
C20A C19A C24A C23A -1.8(6) . . . . ?
C20A C19A C24A C54A 178.0(4) . . . . ?
C20A C21A C22A C23A -0.3(7) . . . . ?
C20A C21A C22A C53A -178.3(4) . . . . ?
C21A C22A C23A C24A 0.2(7) . . . . ?
C22A C23A C24A C19A 0.8(6) . . . . ?
C22A C23A C24A C54A -179.0(4) . . . . ?
C24A C19A C20A C21A 1.8(6) . . . . ?
C24A C19A C20A C52A -179.2(4) . . . . ?
C25A C26A C27A C28A 0.1(7) . . . . ?
C26A C25A C30A C29A 0.3(6) . . . . ?
C26A C25A C30A C58A 178.6(4) . . . . ?
C26A C27A C28A C29A -0.1(8) . . . . ?
C26A C27A C28A C59A -179.4(5) . . . . ?
C27A C28A C29A C30A 0.2(7) . . . . ?
C28A C29A C30A C25A -0.2(7) . . . . ?
C28A C29A C30A C58A -178.6(4) . . . . ?
C30A C25A C26A C27A -0.2(6) . . . . ?
C30A C25A C26A C60A 179.2(4) . . . . ?
C31A C4A C5A C6A -168.9(3) . . . . ?
C31A C32A C33A C34A -1.5(8) . . . . ?
C32A C31A C36A C35A -4.2(6) . . . . ?
C32A C31A C36A C57A 176.4(4) . . . . ?
C32A C33A C34A C35A -2.4(8) . . . . ?
C32A C33A C34A C56A 177.4(5) . . . . ?
C33A C34A C35A C36A 3.1(7) . . . . ?
C34A C35A C36A C31A 0.2(6) . . . . ?
C34A C35A C36A C57A 179.6(4) . . . . ?
C36A C31A C32A C33A 4.8(6) . . . . ?
C36A C31A C32A C55A -175.3(5) . . . . ?
C37A C7A C8A C9A 171.0(3) . . . . ?
C37A C38A C39A C40A -2.6(6) . . . . ?
C38A C37A C42A C41A -0.2(6) . . . . ?
C38A C37A C42A C66A -177.4(4) . . . . ?
C38A C39A C40A C41A 0.5(6) . . . . ?
C38A C39A C40A C65A 179.3(4) . . . . ?
C39A C40A C41A C42A 1.9(7) . . . . ?
C40A C41A C42A C37A -2.0(6) . . . . ?
C40A C41A C42A C66A 175.2(4) . . . . ?
C42A C37A C38A C39A 2.4(5) . . . . ?
C42A C37A C38A C64A -176.2(4) . . . . ?
C43A C44A C45A C46A 0.1(8) . . . . ?
C44A C43A C48A C47A 1.6(7) . . . . ?
C44A C43A C48A C61A -175.5(6) . . . . ?
C44A C45A C46A C47A 0.8(9) . . . . ?
C44A C45A C46A C62A 178.3(5) . . . . ?
C45A C46A C47A C48A -0.5(9) . . . . ?
C46A C47A C48A C43A -0.7(9) . . . . ?
C46A C47A C48A C61A 176.5(6) . . . . ?
C48A C43A C44A C45A -1.3(7) . . . . ?
C48A C43A C44A C63A 178.7(5) . . . . ?
C50A C16A C17A C18A -176.2(4) . . . . ?
C51A C14A C15A C16A -179.7(5) . . . . ?
C52A C20A C21A C22A -179.8(5) . . . . ?
C53A C22A C23A C24A 178.3(4) . . . . ?
C55A C32A C33A C34A 178.5(5) . . . . ?
C56A C34A C35A C36A -176.7(4) . . . . ?
C59A C28A C29A C30A 179.5(4) . . . . ?
C60A C26A C27A C28A -179.3(5) . . . . ?
C62A C46A C47A C48A -178.1(5) . . . . ?
C63A C44A C45A C46A -179.9(5) . . . . ?
C64A C38A C39A C40A 176.0(4) . . . . ?
C65A C40A C41A C42A -177.0(4) . . . . ?
Er1B O1B C1B C2B 13.7(6) . . . . ?
Er1B O1B C1B C13B -165.0(2) . . . . ?
Er1B O2B C3B C2B -13.4(6) . . . . ?
Er1B O2B C3B C19B 164.1(3) . . . . ?
Er1B O3B C6B C5B 17.6(6) . . . . ?
Er1B O3B C6B C25B -160.7(2) . . . . ?
Er1B O4B C4B C5B -13.0(5) . . . . ?
Er1B O4B C4B C31B 169.2(2) . . . . ?
Er1B O5B C7B C8B -5.8(6) . . . . ?
Er1B O5B C7B C37B 171.7(2) . . . . ?
Er1B O6B C9B C8B 9.3(6) . . . . ?
Er1B O6B C9B C43B -166.4(2) . . . . ?
Er1B O7B C10B N1B 178.9(7) . . . . ?
Er1B O7C C10C N1C 141(7) . . . . ?
O1B C1B C2B C3B -4.5(6) . . . . ?
O1B C1B C13B C14B -92.6(4) . . . . ?
O1B C1B C13B C18B 88.6(4) . . . . ?
O2B C3B C19B C20B 90.7(5) . . . . ?
O2B C3B C19B C24B -87.9(5) . . . . ?
O3B C6B C25B C26B -116.8(4) . . . . ?
O3B C6B C25B C30B 60.6(5) . . . . ?
O4B C4B C5B C6B -7.1(6) . . . . ?
O4B C4B C31B C32B 78.9(4) . . . . ?
O4B C4B C31B C36B -100.0(4) . . . . ?
O5B C7B C8B C9B 2.9(6) . . . . ?
O5B C7B C37B C38B -80.3(4) . . . . ?
O5B C7B C37B C42B 98.5(4) . . . . ?
O6B C9B C43B C44B 92.3(4) . . . . ?
O6B C9B C43B C48B -86.3(4) . . . . ?
C1B C2B C3B O2B 4.3(7) . . . . ?
C1B C2B C3B C19B -173.1(4) . . . . ?
C1B C13B C14B C15B -179.0(3) . . . . ?
C1B C13B C14B C49B 1.7(6) . . . . ?
C1B C13B C18B C17B 179.1(4) . . . . ?
C1B C13B C18B C51B 1.4(6) . . . . ?
C2B C1B C13B C14B 88.7(4) . . . . ?
C2B C1B C13B C18B -90.1(5) . . . . ?
C2B C3B C19B C20B -91.7(5) . . . . ?
C2B C3B C19B C24B 89.8(5) . . . . ?
C3B C19B C20B C21B -177.3(4) . . . . ?
C3B C19B C20B C52B 1.1(7) . . . . ?
C3B C19B C24B C23B 177.9(4) . . . . ?
C3B C19B C24B C54B -3.9(7) . . . . ?
C4B C5B C6B O3B 5.1(6) . . . . ?
C4B C5B C6B C25B -176.7(4) . . . . ?
C4B C31B C32B C33B -178.0(3) . . . . ?
C4B C31B C32B C55B 2.0(6) . . . . ?
C4B C31B C36B C35B 177.9(3) . . . . ?
C4B C31B C36B C57B -1.1(5) . . . . ?
C5B C4B C31B C32B -99.0(4) . . . . ?
C5B C4B C31B C36B 82.0(4) . . . . ?
C5B C6B C25B C26B 64.8(5) . . . . ?
C5B C6B C25B C30B -117.8(4) . . . . ?
C6B C25B C26B C27B 176.6(4) . . . . ?
C6B C25B C26B C60B -1.8(7) . . . . ?
C6B C25B C30B C29B -177.7(3) . . . . ?
C6B C25B C30B C58B 2.2(6) . . . . ?
C7B C8B C9B O6B -4.5(7) . . . . ?
C7B C8B C9B C43B 170.9(4) . . . . ?
C7B C37B C38B C39B 179.4(3) . . . . ?
C7B C37B C38B C64B -0.4(6) . . . . ?
C7B C37B C42B C41B -178.9(3) . . . . ?
C7B C37B C42B C66B -0.2(5) . . . . ?
C8B C7B C37B C38B 97.3(4) . . . . ?
C8B C7B C37B C42B -83.9(4) . . . . ?
C8B C9B C43B C44B -83.5(5) . . . . ?
C8B C9B C43B C48B 97.9(5) . . . . ?
C9B C43B C44B C45B -174.1(3) . . . . ?
C9B C43B C44B C63B 4.7(5) . . . . ?
C9B C43B C48B C47B 173.9(4) . . . . ?
C9B C43B C48B C61B -7.2(6) . . . . ?
C11B N1B C10B O7B 179.5(9) . . . . ?
C11C N1C C10C O7C 155(7) . . . . ?
C12B N1B C10B O7B 3.1(13) . . . . ?
C12C N1C C10C O7C 23(10) . . . . ?
C13B C1B C2B C3B 174.1(4) . . . . ?
C13B C14B C15B C16B 1.0(6) . . . . ?
C14B C13B C18B C17B 0.2(6) . . . . ?
C14B C13B C18B C51B -177.4(4) . . . . ?
C14B C15B C16B C17B -1.7(6) . . . . ?
C14B C15B C16B C50B 177.7(4) . . . . ?
C15B C16B C17B C18B 1.7(7) . . . . ?
C16B C17B C18B C13B -1.0(7) . . . . ?
C16B C17B C18B C51B 176.7(4) . . . . ?
C18B C13B C14B C15B -0.2(6) . . . . ?
C18B C13B C14B C49B -179.5(4) . . . . ?
C19B C20B C21B C22B -1.6(8) . . . . ?
C20B C19B C24B C23B -0.7(7) . . . . ?
C20B C19B C24B C54B 177.5(5) . . . . ?
C20B C21B C22B C23B 1.5(9) . . . . ?
C20B C21B C22B C53B -179.7(5) . . . . ?
C21B C22B C23B C24B -0.9(9) . . . . ?
C22B C23B C24B C19B 0.5(8) . . . . ?
C22B C23B C24B C54B -177.7(6) . . . . ?
C24B C19B C20B C21B 1.2(7) . . . . ?
C24B C19B C20B C52B 179.5(5) . . . . ?
C25B C26B C27B C28B -0.1(9) . . . . ?
C26B C25B C30B C29B -0.2(6) . . . . ?
C26B C25B C30B C58B 179.7(4) . . . . ?
C26B C27B C28B C29B 2.1(9) . . . . ?
C26B C27B C28B C59B -176.4(6) . . . . ?
C27B C28B C29B C30B -3.2(8) . . . . ?
C28B C29B C30B C25B 2.3(7) . . . . ?
C28B C29B C30B C58B -177.6(4) . . . . ?
C30B C25B C26B C27B -0.8(7) . . . . ?
C30B C25B C26B C60B -179.2(5) . . . . ?
C31B C4B C5B C6B 170.6(4) . . . . ?
C31B C32B C33B C34B 0.3(6) . . . . ?
C32B C31B C36B C35B -1.0(5) . . . . ?
C32B C31B C36B C57B 180.0(3) . . . . ?
C32B C33B C34B C35B -1.4(6) . . . . ?
C32B C33B C34B C56B 179.3(4) . . . . ?
C33B C34B C35B C36B 1.3(6) . . . . ?
C34B C35B C36B C31B -0.1(5) . . . . ?
C34B C35B C36B C57B 178.9(4) . . . . ?
C36B C31B C32B C33B 0.9(6) . . . . ?
C36B C31B C32B C55B -179.1(4) . . . . ?
C37B C7B C8B C9B -174.5(4) . . . . ?
C37B C38B C39B C40B -0.3(6) . . . . ?
C38B C37B C42B C41B -0.1(5) . . . . ?
C38B C37B C42B C66B 178.6(4) . . . . ?
C38B C39B C40B C41B -0.5(6) . . . . ?
C38B C39B C40B C65B 178.7(4) . . . . ?
C39B C40B C41B C42B 1.0(6) . . . . ?
C40B C41B C42B C37B -0.7(6) . . . . ?
C40B C41B C42B C66B -179.4(4) . . . . ?
C42B C37B C38B C39B 0.6(6) . . . . ?
C42B C37B C38B C64B -179.2(4) . . . . ?
C43B C44B C45B C46B -1.3(6) . . . . ?
C44B C43B C48B C47B -4.7(6) . . . . ?
C44B C43B C48B C61B 174.3(4) . . . . ?
C44B C45B C46B C47B -1.6(6) . . . . ?
C44B C45B C46B C62B 178.5(4) . . . . ?
C45B C46B C47B C48B 1.5(6) . . . . ?
C46B C47B C48B C43B 1.6(6) . . . . ?
C46B C47B C48B C61B -177.3(4) . . . . ?
C48B C43B C44B C45B 4.5(6) . . . . ?
C48B C43B C44B C63B -176.7(4) . . . . ?
C49B C14B C15B C16B -179.7(4) . . . . ?
C50B C16B C17B C18B -177.7(4) . . . . ?
C52B C20B C21B C22B 180.0(6) . . . . ?
C53B C22B C23B C24B -179.7(5) . . . . ?
C55B C32B C33B C34B -179.7(4) . . . . ?
C56B C34B C35B C36B -179.4(4) . . . . ?
C59B C28B C29B C30B 175.3(5) . . . . ?
C60B C26B C27B C28B 178.3(6) . . . . ?
C62B C46B C47B C48B -178.6(4) . . . . ?
C63B C44B C45B C46B 179.9(4) . . . . ?
C64B C38B C39B C40B 179.5(4) . . . . ?
C65B C40B C41B C42B -178.2(4) . . . . ?
