#------------------------------------------------------------------------------
#$Date: 2021-07-16 07:34:01 +0300 (Fri, 16 Jul 2021) $
#$Revision: 267580 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/32/7243221.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_7243221
loop_
_publ_author_name
'Theppitak, Chatphorn'
'Kielar, Filip'
'Dungkaew, Winya'
'Sukwattanasinitt, Mongkol'
'Kangkaew, Laongdao'
'Sahasithiwat, Somboon'
'Zenno, Hikaru'
'Hayami, Shinya'
'Chainok, Kittipong'
_publ_section_title
;
 The coordination chemistry of benzhydrazide with lanthanide(iii) ions:
 hydrothermal in situ ligand formation, structures, magnetic and
 photoluminescence sensing properties
;
_journal_issue                   40
_journal_name_full               'RSC Advances'
_journal_page_first              24709
_journal_page_last               24721
_journal_paper_doi               10.1039/D1RA03106F
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C63 H45 Er3 O18'
_chemical_formula_sum            'C63 H45 Er3 O18'
_chemical_formula_weight         1591.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-02-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.3050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3816(4)
_cell_length_b                   22.4859(8)
_cell_length_c                   22.8587(7)
_cell_measurement_reflns_used    1256
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      2.861
_cell_volume                     5825.1(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80279
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.130
_diffrn_reflns_theta_min         2.861
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.356
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0868 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.7848.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       block
_exptl_crystal_F_000             3084
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         12841
_refine_ls_number_restraints     714
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0146P)²+7.9838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0517
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10024
_reflns_number_total             12841
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra03106f2.cif
_cod_data_source_block           18er
_cod_database_code               7243221
_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_max   0.476
_shelx_estimated_absorpt_t_min   0.375
_olex2_refinement_description
;
1. Restrained distances
 C1-C2 \\sim C1-C2A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C1-C3 \\sim C1-C3A
 with sigma of 0.04
 C1-C7 \\sim C1-C7A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C15-C16 \\sim C15-C16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C16-C21 \\sim C16A-C21A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C15-C17 \\sim C15-C17A
 with sigma of 0.04
 C15-C21 \\sim C15-C21A
 with sigma of 0.04
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 C16-C20 \\sim C16A-C20A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C17-C21 \\sim C17A-C21A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C29-C30 \\sim C29-C30A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C30-C35 \\sim C30A-C35A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C29-C31 \\sim C29-C31A
 with sigma of 0.04
 C29-C35 \\sim C29-C35A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C31-C35 \\sim C31A-C35A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C57-C58 \\sim C57-C58A
 with sigma of 0.02
 C58-C59 \\sim C58A-C59A
 with sigma of 0.02
 C58-C63 \\sim C58A-C63A
 with sigma of 0.02
 C59-C60 \\sim C59A-C60A
 with sigma of 0.02
 C60-C61 \\sim C60A-C61A
 with sigma of 0.02
 C61-C62 \\sim C61A-C62A
 with sigma of 0.02
 C62-C63 \\sim C62A-C63A
 with sigma of 0.02
 C57-C59 \\sim C57-C59A
 with sigma of 0.04
 C57-C63 \\sim C57-C63A
 with sigma of 0.04
 C58-C60 \\sim C58A-C60A
 with sigma of 0.04
 C58-C62 \\sim C58A-C62A
 with sigma of 0.04
 C59-C61 \\sim C59A-C61A
 with sigma of 0.04
 C59-C63 \\sim C59A-C63A
 with sigma of 0.04
 C60-C62 \\sim C60A-C62A
 with sigma of 0.04
 C61-C63 \\sim C61A-C63A
 with sigma of 0.04
2. Restrained planarity
 O5, O6, C15, C16, C17, C18, C19, C20, C21
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C58A) \\sim Ueq, Uanis(C59A) \\sim Ueq, Uanis(C60A) \\sim Ueq,
Uanis(C61A) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C63A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16, C17, C18, C19, C20, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16A, C17A, C18A, C19A, C20A, C21A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C30, C31, C32, C33, C34, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C30A, C31A, C32A, C33A, C34A, C35A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, C58, C59, C60, C61, C62, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, C58A, C59A, C60A, C61A, C62A, C63A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=Sof(C7A)=Sof(H7A)=1-FVAR(1)
 Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(H7)=FVAR(1)
 Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=1-FVAR(2)
 Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=
 Sof(H20)=Sof(C21)=Sof(H21)=FVAR(2)
 Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=1-FVAR(3)
 Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=Sof(C35)=Sof(H35)=FVAR(3)
 Sof(C58A)=Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=
 Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=1-FVAR(4)
 Sof(C58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=Sof(C62)=
 Sof(H62)=Sof(C63)=Sof(H63)=FVAR(4)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C4(H4), C4A(H4A), C5(H5), C5A(H5A), C6(H6), C6A(H6A),
 C7(H7), C7A(H7A), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17),
 C17A(H17A), C18(H18), C18A(H18A), C19(H19), C19A(H19A), C20(H20), C20A(H20A),
 C21(H21), C21A(H21A), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
 C31(H31), C31A(H31A), C32(H32), C32A(H32A), C33(H33), C33A(H33A), C34(H34),
 C34A(H34A), C35(H35), C35A(H35A), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53),
  C54(H54), C55(H55), C56(H56), C59(H59), C59A(H59A), C60(H60), C60A(H60A),
 C61(H61), C61A(H61A), C62(H62), C62A(H62A), C63(H63), C63A(H63A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.66371(2) 0.61410(2) 0.71441(2) 0.03451(5) Uani 1 1 d . . . . .
Er2 Er 0.53387(2) 0.43115(2) 0.76727(2) 0.02992(4) Uani 1 1 d . . . . .
Er3 Er 0.63861(2) 0.27431(2) 0.82469(2) 0.03161(4) Uani 1 1 d . . . . .
O1 O 0.7074(4) 0.67614(15) 0.64099(14) 0.0842(12) Uani 1 1 d . . . . .
O2 O 0.8537(3) 0.70879(13) 0.59601(13) 0.0660(9) Uani 1 1 d . . . . .
O3 O 0.8486(3) 0.62546(14) 0.74723(14) 0.0637(8) Uani 1 1 d . . . . .
O4 O 0.9602(2) 0.70092(12) 0.72454(12) 0.0487(7) Uani 1 1 d . . . . .
O5 O 0.6016(3) 0.70013(12) 0.74672(13) 0.0631(9) Uani 1 1 d . . . . .
O6 O 0.6995(2) 0.77885(12) 0.72192(13) 0.0553(8) Uani 1 1 d . . . . .
O7 O 0.6323(3) 0.57679(12) 0.80023(12) 0.0503(7) Uani 1 1 d . . . . .
O8 O 0.5450(2) 0.50110(11) 0.83923(11) 0.0434(6) Uani 1 1 d . . . . .
O9 O 0.7249(3) 0.53510(12) 0.66573(13) 0.0597(8) Uani 1 1 d . . . . .
O10 O 0.6816(2) 0.45472(12) 0.71515(11) 0.0474(7) Uani 1 1 d . . . . .
O11 O 0.4793(3) 0.58846(14) 0.68462(14) 0.0645(9) Uani 1 1 d . . . . .
O12 O 0.4240(2) 0.50124(12) 0.71846(12) 0.0504(7) Uani 1 1 d . . . . .
O13 O 0.4451(2) 0.37901(11) 0.68334(11) 0.0466(7) Uani 1 1 d . . . . .
O14 O 0.5684(2) 0.32664(10) 0.74060(10) 0.0387(6) Uani 1 1 d . . . . .
O15 O 0.6744(2) 0.38446(10) 0.83111(11) 0.0380(6) Uani 1 1 d . . . . .
O16 O 0.7397(3) 0.32708(12) 0.90387(12) 0.0535(7) Uani 1 1 d . . . . .
O17 O 0.4000(2) 0.38892(11) 0.82035(12) 0.0459(7) Uani 1 1 d . . . . .
O18 O 0.4667(2) 0.30239(12) 0.85645(12) 0.0478(7) Uani 1 1 d . . . . .
C1 C 0.7648(4) 0.67729(19) 0.59652(18) 0.0494(10) Uani 1 1 d D . . . .
C2 C 0.7332(15) 0.6393(11) 0.5429(8) 0.054(3) Uani 0.50(3) 1 d D U P A 1
C2A C 0.7157(15) 0.6410(10) 0.5465(7) 0.049(3) Uani 0.50(3) 1 d D U P A 2
C3 C 0.8167(16) 0.6304(9) 0.5043(7) 0.058(3) Uani 0.50(3) 1 d D U P A 1
H3 H 0.890339 0.648320 0.510793 0.070 Uiso 0.50(3) 1 calc R U P A 1
C3A C 0.7829(17) 0.6269(8) 0.5026(7) 0.056(3) Uani 0.50(3) 1 d D U P A 2
H3A H 0.858513 0.642763 0.503220 0.067 Uiso 0.50(3) 1 calc R U P A 2
C4 C 0.791(2) 0.5940(8) 0.4550(6) 0.073(3) Uani 0.50(3) 1 d D U P A 1
H4 H 0.846395 0.587058 0.428470 0.088 Uiso 0.50(3) 1 calc R U P A 1
C4A C 0.742(2) 0.5892(6) 0.4560(6) 0.069(4) Uani 0.50(3) 1 d D U P A 2
H4A H 0.789948 0.577093 0.427418 0.083 Uiso 0.50(3) 1 calc R U P A 2
C5 C 0.680(2) 0.5689(7) 0.4471(6) 0.077(4) Uani 0.50(3) 1 d D U P A 1
H5 H 0.663920 0.544406 0.414569 0.093 Uiso 0.50(3) 1 calc R U P A 1
C5A C 0.627(2) 0.5713(6) 0.4558(7) 0.075(4) Uani 0.50(3) 1 d D U P A 2
H5A H 0.595729 0.547160 0.425162 0.090 Uiso 0.50(3) 1 calc R U P A 2
C6 C 0.5901(17) 0.5774(7) 0.4842(9) 0.077(4) Uani 0.50(3) 1 d D U P A 1
H6 H 0.515063 0.561214 0.476808 0.092 Uiso 0.50(3) 1 calc R U P A 1
C6A C 0.5527(17) 0.5878(8) 0.4997(8) 0.085(4) Uani 0.50(3) 1 d D U P A 2
H6A H 0.474301 0.575621 0.497532 0.102 Uiso 0.50(3) 1 calc R U P A 2
C7 C 0.6234(14) 0.6120(8) 0.5327(8) 0.071(3) Uani 0.50(3) 1 d D U P A 1
H7 H 0.569216 0.617514 0.560264 0.085 Uiso 0.50(3) 1 calc R U P A 1
C7A C 0.5997(14) 0.6221(9) 0.5453(7) 0.066(3) Uani 0.50(3) 1 d D U P A 2
H7A H 0.554037 0.632724 0.575341 0.079 Uiso 0.50(3) 1 calc R U P A 2
C8 C 0.9466(3) 0.65109(17) 0.74770(16) 0.0401(9) Uani 1 1 d . . . . .
C9 C 1.0505(3) 0.62079(16) 0.77816(16) 0.0366(8) Uani 1 1 d . . . . .
C10 C 1.1550(4) 0.6496(2) 0.7909(2) 0.0652(13) Uani 1 1 d . . . . .
H10 H 1.162907 0.688953 0.779339 0.078 Uiso 1 1 calc R U . . .
C11 C 1.2491(5) 0.6209(3) 0.8210(3) 0.0887(18) Uani 1 1 d . . . . .
H11 H 1.319052 0.641350 0.831053 0.106 Uiso 1 1 calc R U . . .
C12 C 1.2401(6) 0.5630(3) 0.8359(2) 0.0856(18) Uani 1 1 d . . . . .
H12 H 1.304774 0.543108 0.854568 0.103 Uiso 1 1 calc R U . . .
C13 C 1.1368(6) 0.5342(2) 0.8236(3) 0.096(2) Uani 1 1 d . . . . .
H13 H 1.129962 0.494676 0.834834 0.115 Uiso 1 1 calc R U . . .
C14 C 1.0418(5) 0.5625(2) 0.7946(2) 0.0676(14) Uani 1 1 d . . . . .
H14 H 0.971193 0.542012 0.786180 0.081 Uiso 1 1 calc R U . . .
C15 C 0.6133(3) 0.75515(17) 0.74169(11) 0.0405(9) Uani 1 1 d D . . . .
C16 C 0.5164(9) 0.7930(6) 0.7611(5) 0.039(3) Uani 0.51(2) 1 d D U P B 1
C16A C 0.5145(10) 0.7944(6) 0.7548(6) 0.040(3) Uani 0.49(2) 1 d D U P B 2
C17 C 0.5176(11) 0.8535(6) 0.7578(6) 0.059(4) Uani 0.51(2) 1 d D U P B 1
H17 H 0.580634 0.872735 0.742785 0.071 Uiso 0.51(2) 1 calc R U P B 1
C17A C 0.5379(14) 0.8541(6) 0.7593(8) 0.060(3) Uani 0.49(2) 1 d D U P B 2
H17A H 0.612101 0.868956 0.753230 0.072 Uiso 0.49(2) 1 calc R U P B 2
C18 C 0.4250(11) 0.8867(6) 0.7767(7) 0.076(4) Uani 0.51(2) 1 d D U P B 1
H18 H 0.426018 0.928014 0.774405 0.092 Uiso 0.51(2) 1 calc R U P B 1
C18A C 0.4486(14) 0.8916(6) 0.7730(8) 0.075(4) Uani 0.49(2) 1 d D U P B 2
H18A H 0.462816 0.932101 0.777665 0.090 Uiso 0.49(2) 1 calc R U P B 2
C19 C 0.3317(11) 0.8579(6) 0.7988(7) 0.065(3) Uani 0.51(2) 1 d D U P B 1
H19 H 0.270162 0.879857 0.812080 0.079 Uiso 0.51(2) 1 calc R U P B 1
C19A C 0.3384(12) 0.8689(6) 0.7797(7) 0.067(3) Uani 0.49(2) 1 d D U P B 2
H19A H 0.277994 0.894873 0.787117 0.081 Uiso 0.49(2) 1 calc R U P B 2
C20 C 0.3297(10) 0.7983(5) 0.8012(6) 0.066(3) Uani 0.51(2) 1 d D U P B 1
H20 H 0.265886 0.779021 0.815452 0.079 Uiso 0.51(2) 1 calc R U P B 1
C20A C 0.3150(10) 0.8093(5) 0.7757(7) 0.056(3) Uani 0.49(2) 1 d D U P B 2
H20A H 0.241337 0.794428 0.782611 0.067 Uiso 0.49(2) 1 calc R U P B 2
C21 C 0.4214(9) 0.7656(5) 0.7828(5) 0.056(3) Uani 0.51(2) 1 d D U P B 1
H21 H 0.419204 0.724291 0.785082 0.067 Uiso 0.51(2) 1 calc R U P B 1
C21A C 0.4051(9) 0.7716(5) 0.7610(6) 0.042(2) Uani 0.49(2) 1 d D U P B 2
H21A H 0.390771 0.731151 0.755383 0.050 Uiso 0.49(2) 1 calc R U P B 2
C22 C 0.5796(3) 0.55394(17) 0.84059(16) 0.0384(9) Uani 1 1 d . . . . .
C23 C 0.5586(3) 0.59139(17) 0.89241(16) 0.0394(9) Uani 1 1 d . . . . .
C24 C 0.5645(5) 0.65264(19) 0.8889(2) 0.0653(14) Uani 1 1 d . . . . .
H24 H 0.586269 0.670524 0.854849 0.078 Uiso 1 1 calc R U . . .
C25 C 0.5384(6) 0.6874(2) 0.9357(3) 0.096(2) Uani 1 1 d . . . . .
H25 H 0.539813 0.728589 0.932576 0.115 Uiso 1 1 calc R U . . .
C26 C 0.5104(6) 0.6615(3) 0.9866(3) 0.092(2) Uani 1 1 d . . . . .
H26 H 0.494980 0.684997 1.018419 0.111 Uiso 1 1 calc R U . . .
C27 C 0.5052(5) 0.6017(3) 0.9907(2) 0.0816(17) Uani 1 1 d . . . . .
H27 H 0.486579 0.584269 1.025514 0.098 Uiso 1 1 calc R U . . .
C28 C 0.5272(4) 0.5661(2) 0.94355(19) 0.0599(12) Uani 1 1 d . . . . .
H28 H 0.520808 0.525041 0.946446 0.072 Uiso 1 1 calc R U . . .
C29 C 0.7170(3) 0.47975(18) 0.67087(17) 0.0406(8) Uani 1 1 d D . . . .
C30 C 0.762(4) 0.4424(6) 0.6237(9) 0.041(4) Uani 0.47(3) 1 d D U P C 1
C30A C 0.745(3) 0.4422(6) 0.6203(8) 0.040(4) Uani 0.53(3) 1 d D U P C 2
C31 C 0.8031(17) 0.4662(6) 0.5739(6) 0.044(3) Uani 0.47(3) 1 d D U P C 1
H31 H 0.805545 0.507214 0.569188 0.053 Uiso 0.47(3) 1 calc R U P C 1
C31A C 0.7669(18) 0.4690(6) 0.5684(6) 0.052(3) Uani 0.53(3) 1 d D U P C 2
H31A H 0.762534 0.510174 0.565103 0.062 Uiso 0.53(3) 1 calc R U P C 2
C32 C 0.8410(19) 0.4290(6) 0.5301(6) 0.062(3) Uani 0.47(3) 1 d D U P C 1
H32 H 0.863642 0.444861 0.495281 0.074 Uiso 0.47(3) 1 calc R U P C 1
C32A C 0.796(2) 0.4356(6) 0.5213(6) 0.070(4) Uani 0.53(3) 1 d D U P C 2
H32A H 0.815232 0.454601 0.487357 0.084 Uiso 0.53(3) 1 calc R U P C 2
C33 C 0.844(2) 0.3687(6) 0.5397(8) 0.068(4) Uani 0.47(3) 1 d D U P C 1
H33 H 0.869022 0.343488 0.511062 0.082 Uiso 0.47(3) 1 calc R U P C 1
C33A C 0.796(2) 0.3755(6) 0.5238(7) 0.072(4) Uani 0.53(3) 1 d D U P C 2
H33A H 0.817399 0.353316 0.492152 0.087 Uiso 0.53(3) 1 calc R U P C 2
C34 C 0.810(2) 0.3453(6) 0.5909(9) 0.064(4) Uani 0.47(3) 1 d D U P C 1
H34 H 0.813024 0.304373 0.596763 0.077 Uiso 0.47(3) 1 calc R U P C 1
C34A C 0.7651(18) 0.3479(5) 0.5729(7) 0.065(3) Uani 0.53(3) 1 d D U P C 2
H34A H 0.761768 0.306593 0.573972 0.077 Uiso 0.53(3) 1 calc R U P C 2
C35 C 0.7726(19) 0.3818(6) 0.6337(8) 0.050(4) Uani 0.47(3) 1 d D U P C 1
H35 H 0.754073 0.365795 0.669255 0.059 Uiso 0.47(3) 1 calc R U P C 1
C35A C 0.7382(16) 0.3807(5) 0.6215(6) 0.048(3) Uani 0.53(3) 1 d D U P C 2
H35A H 0.716027 0.361373 0.654724 0.057 Uiso 0.53(3) 1 calc R U P C 2
C36 C 0.4028(3) 0.54948(17) 0.69206(17) 0.0397(9) Uani 1 1 d . . . . .
C37 C 0.2799(3) 0.56166(16) 0.66749(15) 0.0359(8) Uani 1 1 d . . . . .
C38 C 0.2436(4) 0.6173(2) 0.6487(2) 0.0608(12) Uani 1 1 d . . . . .
H38 H 0.297570 0.648455 0.650113 0.073 Uiso 1 1 calc R U . . .
C39 C 0.1266(5) 0.6274(2) 0.6274(2) 0.0712(15) Uani 1 1 d . . . . .
H39 H 0.102975 0.665404 0.615521 0.085 Uiso 1 1 calc R U . . .
C40 C 0.0484(4) 0.5834(3) 0.6239(2) 0.0680(14) Uani 1 1 d . . . . .
H40 H -0.029536 0.590720 0.609826 0.082 Uiso 1 1 calc R U . . .
C41 C 0.0821(4) 0.5284(3) 0.6406(3) 0.0858(18) Uani 1 1 d . . . . .
H41 H 0.027902 0.497345 0.636915 0.103 Uiso 1 1 calc R U . . .
C42 C 0.1975(4) 0.5173(2) 0.6633(2) 0.0650(13) Uani 1 1 d . . . . .
H42 H 0.219023 0.479163 0.675902 0.078 Uiso 1 1 calc R U . . .
C43 C 0.5028(3) 0.33205(16) 0.69212(16) 0.0379(9) Uani 1 1 d . . . . .
C44 C 0.5001(4) 0.28402(17) 0.64746(16) 0.0441(10) Uani 1 1 d . . . . .
C45 C 0.5910(4) 0.24336(17) 0.64791(18) 0.0488(10) Uani 1 1 d . . . . .
H45 H 0.654804 0.246070 0.676315 0.059 Uiso 1 1 calc R U . . .
C46 C 0.5877(5) 0.1987(2) 0.6064(2) 0.0671(14) Uani 1 1 d . . . . .
H46 H 0.649242 0.171477 0.606578 0.081 Uiso 1 1 calc R U . . .
C47 C 0.4933(6) 0.1947(2) 0.5649(2) 0.0847(18) Uani 1 1 d . . . . .
H47 H 0.490442 0.164068 0.537442 0.102 Uiso 1 1 calc R U . . .
C48 C 0.4033(6) 0.2350(2) 0.5633(2) 0.0869(18) Uani 1 1 d . . . . .
H48 H 0.340027 0.231945 0.534672 0.104 Uiso 1 1 calc R U . . .
C49 C 0.4064(5) 0.2806(2) 0.6044(2) 0.0656(13) Uani 1 1 d . . . . .
H49 H 0.346030 0.308609 0.603012 0.079 Uiso 1 1 calc R U . . .
C50 C 0.7295(3) 0.37816(17) 0.88202(17) 0.0381(9) Uani 1 1 d . . . . .
C51 C 0.7797(3) 0.43065(17) 0.91394(17) 0.0413(9) Uani 1 1 d . . . . .
C52 C 0.8121(3) 0.47995(18) 0.8840(2) 0.0505(11) Uani 1 1 d . . . . .
H52 H 0.805327 0.479708 0.843180 0.061 Uiso 1 1 calc R U . . .
C53 C 0.8550(4) 0.5301(2) 0.9141(3) 0.0740(15) Uani 1 1 d . . . . .
H53 H 0.878962 0.563011 0.893552 0.089 Uiso 1 1 calc R U . . .
C54 C 0.8616(5) 0.5309(3) 0.9732(3) 0.094(2) Uani 1 1 d . . . . .
H54 H 0.887632 0.565139 0.993177 0.113 Uiso 1 1 calc R U . . .
C55 C 0.8309(6) 0.4826(3) 1.0044(3) 0.098(2) Uani 1 1 d . . . . .
H55 H 0.836001 0.484002 1.045218 0.117 Uiso 1 1 calc R U . . .
C56 C 0.7918(4) 0.4310(2) 0.9749(2) 0.0664(13) Uani 1 1 d . . . . .
H56 H 0.773980 0.397210 0.995824 0.080 Uiso 1 1 calc R U . . .
C57 C 0.3878(3) 0.34192(17) 0.84889(16) 0.0386(8) Uani 1 1 d D . . . .
C58 C 0.2768(7) 0.3310(3) 0.8777(6) 0.037(2) Uani 0.696(17) 1 d D U P D 1
C58A C 0.2653(15) 0.3311(7) 0.8650(13) 0.032(4) Uani 0.304(17) 1 d D U P D 2
C59 C 0.1812(7) 0.3693(4) 0.8662(5) 0.058(3) Uani 0.696(17) 1 d D U P D 1
H59 H 0.189062 0.403589 0.844108 0.070 Uiso 0.696(17) 1 calc R U P D 1
C59A C 0.2037(14) 0.3806(7) 0.8824(9) 0.038(3) Uani 0.304(17) 1 d D U P D 2
H59A H 0.237572 0.418214 0.882711 0.046 Uiso 0.304(17) 1 calc R U P D 2
C60 C 0.0744(8) 0.3561(5) 0.8878(6) 0.075(3) Uani 0.696(17) 1 d D U P D 1
H60 H 0.012370 0.383062 0.882586 0.090 Uiso 0.696(17) 1 calc R U P D 1
C60A C 0.0921(17) 0.3727(8) 0.8991(12) 0.054(4) Uani 0.304(17) 1 d D U P D 2
H60A H 0.044902 0.405723 0.904328 0.064 Uiso 0.304(17) 1 calc R U P D 2
C61 C 0.0593(10) 0.3045(5) 0.9164(7) 0.074(3) Uani 0.696(17) 1 d D U P D 1
H61 H -0.014718 0.294267 0.927386 0.089 Uiso 0.696(17) 1 calc R U P D 1
C61A C 0.0501(18) 0.3178(9) 0.9081(14) 0.058(4) Uani 0.304(17) 1 d D U P D 2
H61A H -0.023112 0.313276 0.922504 0.069 Uiso 0.304(17) 1 calc R U P D 2
C62 C 0.1526(9) 0.2677(4) 0.9292(6) 0.083(3) Uani 0.696(17) 1 d D U P D 1
H62 H 0.143962 0.233816 0.951732 0.099 Uiso 0.696(17) 1 calc R U P D 1
C62A C 0.1157(16) 0.2677(7) 0.8959(11) 0.064(4) Uani 0.304(17) 1 d D U P D 2
H62A H 0.085756 0.229664 0.900582 0.077 Uiso 0.304(17) 1 calc R U P D 2
C63 C 0.2607(8) 0.2802(4) 0.9087(5) 0.065(3) Uani 0.696(17) 1 d D U P D 1
H63 H 0.323102 0.253771 0.916229 0.078 Uiso 0.696(17) 1 calc R U P D 1
C63A C 0.2271(15) 0.2757(6) 0.8764(11) 0.056(4) Uani 0.304(17) 1 d D U P D 2
H63A H 0.275101 0.242981 0.871282 0.067 Uiso 0.304(17) 1 calc R U P D 2
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'
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
O3 Er1 O1 84.95(14) . . ?
O3 Er1 O5 96.36(12) . . ?
O3 Er1 O7 88.22(12) . . ?
O3 Er1 O9 85.97(12) . . ?
O3 Er1 O11 171.51(12) . . ?
O5 Er1 O1 78.93(11) . . ?
O5 Er1 O9 169.57(11) . . ?
O5 Er1 O11 90.42(12) . . ?
O7 Er1 O1 163.80(12) . . ?
O7 Er1 O5 87.27(10) . . ?
O7 Er1 O9 102.99(10) . . ?
O7 Er1 O11 87.00(12) . . ?
O9 Er1 O1 91.18(11) . . ?
O11 Er1 O1 101.43(13) . . ?
O11 Er1 O9 88.28(12) . . ?
O8 Er2 O13 155.75(9) . . ?
O8 Er2 O14 147.02(9) . . ?
O8 Er2 O15 82.44(9) . . ?
O10 Er2 O8 103.28(10) . . ?
O10 Er2 O12 88.87(10) . . ?
O10 Er2 O13 88.36(10) . . ?
O10 Er2 O14 87.08(9) . . ?
O10 Er2 O15 86.16(9) . . ?
O10 Er2 O17 168.50(10) . . ?
O12 Er2 O8 82.23(10) . . ?
O12 Er2 O13 76.74(9) . . ?
O12 Er2 O14 129.79(9) . . ?
O12 Er2 O15 162.34(9) . . ?
O12 Er2 O17 101.00(10) . . ?
O13 Er2 O14 53.14(8) . . ?
O15 Er2 O13 119.98(9) . . ?
O15 Er2 O14 66.89(8) . . ?
O17 Er2 O8 84.07(10) . . ?
O17 Er2 O13 88.19(10) . . ?
O17 Er2 O14 82.08(9) . . ?
O17 Er2 O15 86.07(9) . . ?
O2 Er3 O1 47.63(11) 2_646 2_646 ?
O2 Er3 O15 125.69(9) 2_646 . ?
O2 Er3 O16 75.05(10) 2_646 . ?
O4 Er3 O1 80.61(9) 2_646 2_646 ?
O4 Er3 O2 84.62(10) 2_646 2_646 ?
O4 Er3 O14 80.78(9) 2_646 . ?
O4 Er3 O15 145.76(9) 2_646 . ?
O4 Er3 O16 159.64(9) 2_646 . ?
O6 Er3 O1 69.77(10) 2_646 2_646 ?
O6 Er3 O2 115.48(12) 2_646 2_646 ?
O6 Er3 O4 101.16(11) 2_646 2_646 ?
O6 Er3 O14 79.46(10) 2_646 . ?
O6 Er3 O15 81.08(9) 2_646 . ?
O6 Er3 O16 88.71(11) 2_646 . ?
O6 Er3 O18 159.00(10) 2_646 . ?
O14 Er3 O1 139.88(8) . 2_646 ?
O14 Er3 O2 161.00(11) . 2_646 ?
O14 Er3 O15 65.92(8) . . ?
O14 Er3 O16 118.82(9) . . ?
O15 Er3 O1 130.39(8) . 2_646 ?
O16 Er3 O1 86.30(9) . 2_646 ?
O16 Er3 O15 52.94(8) . . ?
O18 Er3 O1 130.93(9) . 2_646 ?
O18 Er3 O2 84.11(11) . 2_646 ?
O18 Er3 O4 87.56(11) . 2_646 ?
O18 Er3 O14 83.20(9) . . ?
O18 Er3 O15 81.08(9) . . ?
O18 Er3 O16 89.34(11) . . ?
Er1 O1 Er3 116.00(14) . 2_656 ?
C1 O1 Er1 140.8(3) . . ?
C1 O1 Er3 81.7(3) . 2_656 ?
C1 O2 Er3 109.1(3) . 2_656 ?
C8 O3 Er1 152.2(3) . . ?
C8 O4 Er3 142.5(3) . 2_656 ?
C15 O5 Er1 142.7(3) . . ?
C15 O6 Er3 151.5(3) . 2_656 ?
C22 O7 Er1 160.4(3) . . ?
C22 O8 Er2 132.2(2) . . ?
C29 O9 Er1 135.4(3) . . ?
C29 O10 Er2 149.0(3) . . ?
C36 O11 Er1 141.8(3) . . ?
C36 O12 Er2 157.0(3) . . ?
C43 O13 Er2 96.2(2) . . ?
Er3 O14 Er2 109.10(9) . . ?
C43 O14 Er2 91.7(2) . . ?
C43 O14 Er3 152.6(2) . . ?
Er2 O15 Er3 108.14(9) . . ?
C50 O15 Er2 151.2(2) . . ?
C50 O15 Er3 90.4(2) . . ?
C50 O16 Er3 97.7(2) . . ?
C57 O17 Er2 138.5(2) . . ?
C57 O18 Er3 141.7(2) . . ?
O1 C1 Er3 73.5(3) . 2_656 ?
O1 C1 C2 122.8(8) . . ?
O1 C1 C2A 115.4(8) . . ?
O2 C1 Er3 47.8(2) . 2_656 ?
O2 C1 O1 120.4(4) . . ?
O2 C1 C2 116.8(8) . . ?
O2 C1 C2A 124.2(7) . . ?
C2 C1 Er3 162.5(9) . 2_656 ?
C3 C2 C1 118.6(10) . . ?
C3 C2 C7 119.4(9) . . ?
C7 C2 C1 121.9(10) . . ?
C3A C2A C1 120.4(10) . . ?
C3A C2A C7A 121.0(9) . . ?
C7A C2A C1 118.6(10) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(11) . . ?
C4 C3 H3 120.1 . . ?
C2A C3A H3A 118.9 . . ?
C2A C3A C4A 122.2(10) . . ?
C4A C3A H3A 118.9 . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.9(11) . . ?
C5 C4 H4 121.1 . . ?
C3A C4A H4A 122.3 . . ?
C5A C4A C3A 115.4(11) . . ?
C5A C4A H4A 122.3 . . ?
C4 C5 H5 117.4 . . ?
C4 C5 C6 125.1(11) . . ?
C6 C5 H5 117.4 . . ?
C4A C5A H5A 118.3 . . ?
C4A C5A C6A 123.5(10) . . ?
C6A C5A H5A 118.3 . . ?
C5 C6 H6 123.2 . . ?
C7 C6 C5 113.7(11) . . ?
C7 C6 H6 123.2 . . ?
C5A C6A H6A 121.0 . . ?
C7A C6A C5A 118.0(11) . . ?
C7A C6A H6A 121.0 . . ?
C2 C7 H7 118.0 . . ?
C6 C7 C2 124.0(11) . . ?
C6 C7 H7 118.0 . . ?
C2A C7A H7A 120.2 . . ?
C6A C7A C2A 119.7(11) . . ?
C6A C7A H7A 120.2 . . ?
O3 C8 O4 123.4(4) . . ?
O3 C8 C9 117.6(4) . . ?
O4 C8 C9 119.0(3) . . ?
C10 C9 C8 121.7(4) . . ?
C10 C9 C14 118.7(4) . . ?
C14 C9 C8 119.6(4) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(5) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.2(5) . . ?
C13 C14 H14 119.9 . . ?
O5 C15 C16 116.6(6) . . ?
O5 C15 C16A 118.8(6) . . ?
O6 C15 O5 123.6(4) . . ?
O6 C15 C16 119.7(6) . . ?
O6 C15 C16A 117.4(6) . . ?
C17 C16 C15 122.7(10) . . ?
C17 C16 C21 118.6(9) . . ?
C21 C16 C15 118.6(9) . . ?
C17A C16A C15 116.9(10) . . ?
C21A C16A C15 120.8(10) . . ?
C21A C16A C17A 122.3(10) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(11) . . ?
C18 C17 H17 119.8 . . ?
C16A C17A H17A 120.9 . . ?
C16A C17A C18A 118.2(11) . . ?
C18A C17A H17A 120.9 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.5(11) . . ?
C19 C18 H18 120.3 . . ?
C17A C18A H18A 120.1 . . ?
C19A C18A C17A 119.9(11) . . ?
C19A C18A H18A 120.1 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(10) . . ?
C20 C19 H19 120.0 . . ?
C18A C19A H19A 119.0 . . ?
C20A C19A C18A 122.0(10) . . ?
C20A C19A H19A 119.0 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(10) . . ?
C21 C20 H20 119.8 . . ?
C19A C20A H20A 121.0 . . ?
C19A C20A C21A 118.0(10) . . ?
C21A C20A H20A 121.0 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.0(10) . . ?
C20 C21 H21 119.5 . . ?
C16A C21A C20A 119.5(10) . . ?
C16A C21A H21A 120.3 . . ?
C20A C21A H21A 120.3 . . ?
O7 C22 C23 118.4(3) . . ?
O8 C22 O7 122.7(3) . . ?
O8 C22 C23 118.9(3) . . ?
C24 C23 C22 120.3(4) . . ?
C28 C23 C22 121.0(4) . . ?
C28 C23 C24 118.6(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(5) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.7(5) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 120.2(4) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
O9 C29 O10 123.4(4) . . ?
O9 C29 C30 117.3(7) . . ?
O9 C29 C30A 117.9(6) . . ?
O10 C29 C30 119.1(7) . . ?
O10 C29 C30A 118.6(6) . . ?
C31 C30 C29 122.9(11) . . ?
C31 C30 C35 119.2(11) . . ?
C35 C30 C29 117.6(10) . . ?
C31A C30A C29 119.4(9) . . ?
C31A C30A C35A 118.0(10) . . ?
C35A C30A C29 122.3(9) . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(11) . . ?
C32 C31 H31 119.7 . . ?
C30A C31A H31A 119.6 . . ?
C30A C31A C32A 120.8(10) . . ?
C32A C31A H31A 119.6 . . ?
C31 C32 H32 120.7 . . ?
C33 C32 C31 118.7(11) . . ?
C33 C32 H32 120.7 . . ?
C31A C32A H32A 119.6 . . ?
C33A C32A C31A 120.7(10) . . ?
C33A C32A H32A 119.6 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(10) . . ?
C34 C33 H33 119.6 . . ?
C32A C33A H33A 120.2 . . ?
C32A C33A C34A 119.5(10) . . ?
C34A C33A H33A 120.2 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(11) . . ?
C35 C34 H34 119.7 . . ?
C33A C34A H34A 119.6 . . ?
C33A C34A C35A 120.7(10) . . ?
C35A C34A H34A 119.6 . . ?
C30 C35 H35 120.1 . . ?
C34 C35 C30 119.8(11) . . ?
C34 C35 H35 120.1 . . ?
C30A C35A C34A 119.8(10) . . ?
C30A C35A H35A 120.1 . . ?
C34A C35A H35A 120.1 . . ?
O11 C36 C37 117.4(3) . . ?
O12 C36 O11 124.3(4) . . ?
O12 C36 C37 118.3(3) . . ?
C38 C37 C36 122.1(4) . . ?
C42 C37 C36 120.6(3) . . ?
C42 C37 C38 117.3(4) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(4) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 120.9(5) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(5) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.5(5) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 120.9(4) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
O13 C43 O14 118.3(3) . . ?
O13 C43 C44 121.8(3) . . ?
O14 C43 C44 119.9(3) . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 C49 119.8(4) . . ?
C49 C44 C43 119.6(4) . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.3(5) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.7(5) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.9(5) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(5) . . ?
C49 C48 H48 120.0 . . ?
C44 C49 C48 119.4(5) . . ?
C44 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
O15 C50 C51 119.8(3) . . ?
O16 C50 O15 119.0(3) . . ?
O16 C50 C51 121.2(3) . . ?
C52 C51 C50 120.7(4) . . ?
C52 C51 C56 119.3(4) . . ?
C56 C51 C50 120.0(4) . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.7(5) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.5(5) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 119.3 . . ?
C53 C54 C55 121.5(5) . . ?
C55 C54 H54 119.3 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.7(5) . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 119.2(5) . . ?
C51 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
O17 C57 O18 123.5(3) . . ?
O17 C57 C58 120.3(4) . . ?
O17 C57 C58A 114.5(8) . . ?
O18 C57 C58 116.2(4) . . ?
O18 C57 C58A 121.3(7) . . ?
C59 C58 C57 119.3(7) . . ?
C63 C58 C57 121.7(6) . . ?
C63 C58 C59 118.4(6) . . ?
C59A C58A C57 116.6(13) . . ?
C63A C58A C57 121.4(12) . . ?
C63A C58A C59A 120.1(13) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 C58 119.6(8) . . ?
C60 C59 H59 120.2 . . ?
C58A C59A H59A 120.6 . . ?
C60A C59A C58A 118.8(14) . . ?
C60A C59A H59A 120.6 . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.8(8) . . ?
C61 C60 H60 119.6 . . ?
C59A C60A H60A 119.6 . . ?
C61A C60A C59A 120.7(15) . . ?
C61A C60A H60A 119.6 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.8(8) . . ?
C62 C61 H61 120.1 . . ?
C60A C61A H61A 119.8 . . ?
C60A C61A C62A 120.5(15) . . ?
C62A C61A H61A 119.8 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.3(8) . . ?
C63 C62 H62 119.8 . . ?
C61A C62A H62A 120.7 . . ?
C63A C62A C61A 118.6(14) . . ?
C63A C62A H62A 120.7 . . ?
C58 C63 C62 120.8(7) . . ?
C58 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C58A C63A C62A 119.9(13) . . ?
C58A C63A H63A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.273(3) . ?
Er1 O3 2.182(3) . ?
Er1 O5 2.210(3) . ?
Er1 O7 2.193(3) . ?
Er1 O9 2.241(3) . ?
Er1 O11 2.222(3) . ?
Er2 O8 2.271(2) . ?
Er2 O10 2.213(3) . ?
Er2 O12 2.244(2) . ?
Er2 O13 2.391(2) . ?
Er2 O14 2.468(2) . ?
Er2 O15 2.315(2) . ?
Er2 O17 2.245(2) . ?
Er3 O1 2.882(4) 2_646 ?
Er3 O2 2.331(3) 2_646 ?
Er3 O4 2.241(3) 2_646 ?
Er3 O6 2.214(3) 2_646 ?
Er3 O14 2.331(2) . ?
Er3 O15 2.512(2) . ?
Er3 O16 2.372(3) . ?
Er3 O18 2.240(2) . ?
O1 C1 1.258(5) . ?
O2 C1 1.236(5) . ?
O3 C8 1.255(5) . ?
O4 C8 1.255(4) . ?
O5 C15 1.251(4) . ?
O6 C15 1.238(4) . ?
O7 C22 1.256(4) . ?
O8 C22 1.251(4) . ?
O9 C29 1.254(5) . ?
O10 C29 1.257(4) . ?
O11 C36 1.258(5) . ?
O12 C36 1.254(4) . ?
O13 C43 1.250(4) . ?
O14 C43 1.283(4) . ?
O15 C50 1.278(4) . ?
O16 C50 1.254(4) . ?
O17 C57 1.256(4) . ?
O18 C57 1.263(4) . ?
C1 C2 1.509(10) . ?
C1 C2A 1.471(10) . ?
C2 C3 1.371(11) . ?
C2 C7 1.392(11) . ?
C2A C3A 1.355(11) . ?
C2A C7A 1.386(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.402(11) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.407(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(14) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.369(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.403(14) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.421(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(12) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.364(12) . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?
C8 C9 1.482(5) . ?
C9 C10 1.363(6) . ?
C9 C14 1.371(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.352(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.349(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.492(10) . ?
C15 C16A 1.482(10) . ?
C16 C17 1.363(11) . ?
C16 C21 1.377(11) . ?
C16A C17A 1.370(11) . ?
C16A C21A 1.366(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(11) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.378(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(12) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.376(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.343(11) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.367(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(10) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.397(10) . ?
C21 H21 0.9300 . ?
C21A H21A 0.9300 . ?
C22 C23 1.490(5) . ?
C23 C24 1.382(6) . ?
C23 C28 1.376(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.364(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.348(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.495(11) . ?
C29 C30A 1.488(10) . ?
C30 C31 1.378(11) . ?
C30 C35 1.385(12) . ?
C30A C31A 1.374(11) . ?
C30A C35A 1.386(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.401(11) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.377(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(12) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.352(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.370(12) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.357(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(11) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.392(10) . ?
C35 H35 0.9300 . ?
C35A H35A 0.9300 . ?
C36 C37 1.484(5) . ?
C37 C38 1.374(5) . ?
C37 C42 1.366(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.393(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.328(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.340(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.390(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.484(5) . ?
C44 C45 1.380(6) . ?
C44 C49 1.386(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.380(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.368(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.366(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.389(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.475(5) . ?
C51 C52 1.371(6) . ?
C51 C56 1.388(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.386(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.347(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.363(8) . ?
C55 H55 0.9300 . ?
C55 C56 1.394(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.499(7) . ?
C57 C58A 1.495(13) . ?
C58 C59 1.395(10) . ?
C58 C63 1.364(8) . ?
C58A C59A 1.392(16) . ?
C58A C63A 1.354(14) . ?
C59 H59 0.9300 . ?
C59 C60 1.387(8) . ?
C59A H59A 0.9300 . ?
C59A C60A 1.370(14) . ?
C60 H60 0.9300 . ?
C60 C61 1.350(10) . ?
C60A H60A 0.9300 . ?
C60A C61A 1.347(16) . ?
C61 H61 0.9300 . ?
C61 C62 1.357(11) . ?
C61A H61A 0.9300 . ?
C61A C62A 1.395(16) . ?
C62 H62 0.9300 . ?
C62 C63 1.385(8) . ?
C62A H62A 0.9300 . ?
C62A C63A 1.393(14) . ?
C63 H63 0.9300 . ?
C63A H63A 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O1 C1 Er3 -121.5(5) . . . 2_656 ?
Er1 O1 C1 O2 -111.8(5) . . . . ?
Er1 O1 C1 C2 65.6(14) . . . . ?
Er1 O1 C1 C2A 70.4(13) . . . . ?
Er1 O3 C8 O4 15.3(9) . . . . ?
Er1 O3 C8 C9 -165.7(4) . . . . ?
Er1 O5 C15 O6 -20.0(4) . . . . ?
Er1 O5 C15 C16 160.1(5) . . . . ?
Er1 O5 C15 C16A 154.2(7) . . . . ?
Er1 O7 C22 O8 71.2(9) . . . . ?
Er1 O7 C22 C23 -109.5(7) . . . . ?
Er1 O9 C29 O10 -11.2(7) . . . . ?
Er1 O9 C29 C30 174.2(19) . . . . ?
Er1 O9 C29 C30A 165.1(17) . . . . ?
Er1 O11 C36 O12 -12.5(7) . . . . ?
Er1 O11 C36 C37 167.9(3) . . . . ?
Er2 O8 C22 O7 -9.9(6) . . . . ?
Er2 O8 C22 C23 170.8(2) . . . . ?
Er2 O10 C29 O9 73.8(7) . . . . ?
Er2 O10 C29 C30 -112(2) . . . . ?
Er2 O10 C29 C30A -102.5(18) . . . . ?
Er2 O12 C36 O11 -1.7(10) . . . . ?
Er2 O12 C36 C37 177.9(5) . . . . ?
Er2 O13 C43 O14 8.2(4) . . . . ?
Er2 O13 C43 C44 -169.9(3) . . . . ?
Er2 O14 C43 O13 -7.9(3) . . . . ?
Er2 O14 C43 C44 170.2(3) . . . . ?
Er2 O15 C50 O16 130.9(4) . . . . ?
Er2 O15 C50 C51 -49.1(7) . . . . ?
Er2 O17 C57 O18 3.4(6) . . . . ?
Er2 O17 C57 C58 -178.5(7) . . . . ?
Er2 O17 C57 C58A -166.9(13) . . . . ?
Er3 O1 C1 O2 9.7(4) 2_656 . . . ?
Er3 O1 C1 C2 -172.9(13) 2_656 . . . ?
Er3 O1 C1 C2A -168.1(12) 2_656 . . . ?
Er3 O2 C1 O1 -12.7(5) 2_656 . . . ?
Er3 O2 C1 C2 169.8(12) 2_656 . . . ?
Er3 O2 C1 C2A 165.0(13) 2_656 . . . ?
Er3 O4 C8 O3 0.9(7) 2_656 . . . ?
Er3 O4 C8 C9 -178.1(3) 2_656 . . . ?
Er3 O6 C15 O5 12.9(5) 2_656 . . . ?
Er3 O6 C15 C16 -167.2(6) 2_656 . . . ?
Er3 O6 C15 C16A -161.4(7) 2_656 . . . ?
Er3 O14 C43 O13 132.4(4) . . . . ?
Er3 O14 C43 C44 -49.6(7) . . . . ?
Er3 O15 C50 O16 -0.4(4) . . . . ?
Er3 O15 C50 C51 179.5(3) . . . . ?
Er3 O16 C50 O15 0.4(4) . . . . ?
Er3 O16 C50 C51 -179.5(3) . . . . ?
Er3 O18 C57 O17 -12.0(7) . . . . ?
Er3 O18 C57 C58 169.7(7) . . . . ?
Er3 O18 C57 C58A 157.5(15) . . . . ?
Er3 C1 C2 C3 42(5) 2_656 . . . ?
Er3 C1 C2 C7 -140.3(18) 2_656 . . . ?
Er3 C1 C2A C3A 70(4) 2_656 . . . ?
Er3 C1 C2A C7A -110(3) 2_656 . . . ?
O1 C1 C2 C3 -161.7(14) . . . . ?
O1 C1 C2 C7 16(3) . . . . ?
O1 C1 C2A C3A -163.7(15) . . . . ?
O1 C1 C2A C7A 17(2) . . . . ?
O2 C1 C2 C3 16(2) . . . . ?
O2 C1 C2 C7 -166.1(17) . . . . ?
O2 C1 C2A C3A 19(2) . . . . ?
O2 C1 C2A C7A -161.0(14) . . . . ?
O3 C8 C9 C10 -167.0(4) . . . . ?
O3 C8 C9 C14 12.3(6) . . . . ?
O4 C8 C9 C10 12.0(6) . . . . ?
O4 C8 C9 C14 -168.7(4) . . . . ?
O5 C15 C16 C17 -179.7(6) . . . . ?
O5 C15 C16 C21 -0.2(8) . . . . ?
O5 C15 C16A C17A 168.5(11) . . . . ?
O5 C15 C16A C21A -12.8(15) . . . . ?
O6 C15 C16 C17 0.4(9) . . . . ?
O6 C15 C16 C21 179.9(5) . . . . ?
O6 C15 C16A C17A -17.0(14) . . . . ?
O6 C15 C16A C21A 161.8(10) . . . . ?
O7 C22 C23 C24 18.7(6) . . . . ?
O7 C22 C23 C28 -164.6(4) . . . . ?
O8 C22 C23 C24 -161.9(4) . . . . ?
O8 C22 C23 C28 14.8(6) . . . . ?
O9 C29 C30 C31 -5(4) . . . . ?
O9 C29 C30 C35 169(2) . . . . ?
O9 C29 C30A C31A -6(4) . . . . ?
O9 C29 C30A C35A -180(2) . . . . ?
O10 C29 C30 C31 -180(2) . . . . ?
O10 C29 C30 C35 -6(4) . . . . ?
O10 C29 C30A C31A 171(2) . . . . ?
O10 C29 C30A C35A -3(4) . . . . ?
O11 C36 C37 C38 -13.8(6) . . . . ?
O11 C36 C37 C42 166.8(4) . . . . ?
O12 C36 C37 C38 166.5(4) . . . . ?
O12 C36 C37 C42 -12.8(6) . . . . ?
O13 C43 C44 C45 157.4(4) . . . . ?
O13 C43 C44 C49 -21.6(6) . . . . ?
O14 C43 C44 C45 -20.6(6) . . . . ?
O14 C43 C44 C49 160.4(4) . . . . ?
O15 C50 C51 C52 -26.9(6) . . . . ?
O15 C50 C51 C56 151.5(4) . . . . ?
O16 C50 C51 C52 153.0(4) . . . . ?
O16 C50 C51 C56 -28.5(6) . . . . ?
O17 C57 C58 C59 8.5(16) . . . . ?
O17 C57 C58 C63 179.6(9) . . . . ?
O17 C57 C58A C59A -40(3) . . . . ?
O17 C57 C58A C63A 156(2) . . . . ?
O18 C57 C58 C59 -173.1(10) . . . . ?
O18 C57 C58 C63 -2.1(14) . . . . ?
O18 C57 C58A C59A 149.8(17) . . . . ?
O18 C57 C58A C63A -14(3) . . . . ?
C1 C2 C3 C4 178(2) . . . . ?
C1 C2 C7 C6 179.4(19) . . . . ?
C1 C2A C3A C4A 175.7(19) . . . . ?
C1 C2A C7A C6A -179.2(17) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C2A C3A C4A C5A 5(2) . . . . ?
C3 C2 C7 C6 -2(3) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C3A C2A C7A C6A 1(3) . . . . ?
C3A C4A C5A C6A -2(2) . . . . ?
C4 C5 C6 C7 -3(2) . . . . ?
C4A C5A C6A C7A -2(2) . . . . ?
C5 C6 C7 C2 4(3) . . . . ?
C5A C6A C7A C2A 2(2) . . . . ?
C7 C2 C3 C4 0(3) . . . . ?
C7A C2A C3A C4A -5(3) . . . . ?
C8 C9 C10 C11 177.9(5) . . . . ?
C8 C9 C14 C13 -179.1(5) . . . . ?
C9 C10 C11 C12 2.8(9) . . . . ?
C10 C9 C14 C13 0.2(8) . . . . ?
C10 C11 C12 C13 -3.0(10) . . . . ?
C11 C12 C13 C14 1.8(10) . . . . ?
C12 C13 C14 C9 -0.4(10) . . . . ?
C14 C9 C10 C11 -1.4(7) . . . . ?
C15 C16 C17 C18 -179.8(6) . . . . ?
C15 C16 C21 C20 -179.9(6) . . . . ?
C15 C16A C17A C18A -178.4(11) . . . . ?
C15 C16A C21A C20A 177.4(10) . . . . ?
C16 C17 C18 C19 0.0(12) . . . . ?
C16A C17A C18A C19A -2(2) . . . . ?
C17 C16 C21 C20 -0.4(11) . . . . ?
C17 C18 C19 C20 -1.0(11) . . . . ?
C17A C16A C21A C20A -3.9(19) . . . . ?
C17A C18A C19A C20A 3(2) . . . . ?
C18 C19 C20 C21 1.3(11) . . . . ?
C18A C19A C20A C21A -4(2) . . . . ?
C19 C20 C21 C16 -0.6(11) . . . . ?
C19A C20A C21A C16A 4.2(17) . . . . ?
C21 C16 C17 C18 0.7(12) . . . . ?
C21A C16A C17A C18A 3(2) . . . . ?
C22 C23 C24 C25 176.2(5) . . . . ?
C22 C23 C28 C27 -178.3(5) . . . . ?
C23 C24 C25 C26 2.3(10) . . . . ?
C24 C23 C28 C27 -1.6(7) . . . . ?
C24 C25 C26 C27 -1.8(11) . . . . ?
C25 C26 C27 C28 -0.4(11) . . . . ?
C26 C27 C28 C23 2.1(9) . . . . ?
C28 C23 C24 C25 -0.6(8) . . . . ?
C29 C30 C31 C32 -178(2) . . . . ?
C29 C30 C35 C34 178(2) . . . . ?
C29 C30A C31A C32A 178.3(19) . . . . ?
C29 C30A C35A C34A -180(2) . . . . ?
C30 C31 C32 C33 -4(3) . . . . ?
C30A C31A C32A C33A 4(3) . . . . ?
C31 C30 C35 C34 -8(4) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C31A C30A C35A C34A 6(4) . . . . ?
C31A C32A C33A C34A 1(2) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C32A C33A C34A C35A -2.9(19) . . . . ?
C33 C34 C35 C30 4(3) . . . . ?
C33A C34A C35A C30A -1(3) . . . . ?
C35 C30 C31 C32 8(4) . . . . ?
C35A C30A C31A C32A -7(4) . . . . ?
C36 C37 C38 C39 -178.2(4) . . . . ?
C36 C37 C42 C41 179.8(5) . . . . ?
C37 C38 C39 C40 -1.3(8) . . . . ?
C38 C37 C42 C41 0.4(7) . . . . ?
C38 C39 C40 C41 -0.4(8) . . . . ?
C39 C40 C41 C42 2.0(9) . . . . ?
C40 C41 C42 C37 -2.0(9) . . . . ?
C42 C37 C38 C39 1.2(7) . . . . ?
C43 C44 C45 C46 179.8(4) . . . . ?
C43 C44 C49 C48 -179.0(4) . . . . ?
C44 C45 C46 C47 -0.4(7) . . . . ?
C45 C44 C49 C48 2.1(7) . . . . ?
C45 C46 C47 C48 1.3(8) . . . . ?
C46 C47 C48 C49 -0.5(9) . . . . ?
C47 C48 C49 C44 -1.2(9) . . . . ?
C49 C44 C45 C46 -1.3(6) . . . . ?
C50 C51 C52 C53 177.5(4) . . . . ?
C50 C51 C56 C55 -175.1(5) . . . . ?
C51 C52 C53 C54 -1.8(8) . . . . ?
C52 C51 C56 C55 3.3(7) . . . . ?
C52 C53 C54 C55 2.3(10) . . . . ?
C53 C54 C55 C56 0.0(10) . . . . ?
C54 C55 C56 C51 -2.9(9) . . . . ?
C56 C51 C52 C53 -1.0(6) . . . . ?
C57 C58 C59 C60 173.4(9) . . . . ?
C57 C58 C63 C62 -172.3(9) . . . . ?
C57 C58A C59A C60A -178.3(19) . . . . ?
C57 C58A C63A C62A 174.9(19) . . . . ?
C58 C59 C60 C61 -4.6(17) . . . . ?
C58A C59A C60A C61A 11(4) . . . . ?
C59 C58 C63 C62 -1.2(17) . . . . ?
C59 C60 C61 C62 6(2) . . . . ?
C59A C58A C63A C62A 12(4) . . . . ?
C59A C60A C61A C62A -5(4) . . . . ?
C60 C61 C62 C63 -5(2) . . . . ?
C60A C61A C62A C63A 2(4) . . . . ?
C61 C62 C63 C58 2.9(17) . . . . ?
C61A C62A C63A C58A -6(3) . . . . ?
C63 C58 C59 C60 2.0(17) . . . . ?
C63A C58A C59A C60A -14(4) . . . . ?
