#------------------------------------------------------------------------------
#$Date: 2026-03-18 00:56:20 +0100 (Wed 18 de Mar de 2026) $
#$Revision: 305115 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/07/7720716.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_7720716
loop_
_publ_author_name
'Gao, Fengxin'
'Fang, Dong'
'Xiao, Chengliang'
_publ_section_title
;
 Effect of Alkyl Substituent on the Amide of
 Bis-lactam-1,10-phenanthroline Ligands for Lanthanide Extraction
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT03012A
_journal_year                    2026
_chemical_formula_moiety         '8(C42 H46 Er N7 O11), 3(C H4 O), 4(C H Cl3)'
_chemical_formula_sum            'C343 H384 Cl12 Er8 N56 O91'
_chemical_formula_weight         8510.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2026-03-15
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-03-15 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.404(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.7123(3)
_cell_length_b                   34.4168(11)
_cell_length_c                   24.4695(8)
_cell_measurement_reflns_used    3598
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      50.408
_cell_measurement_theta_min      2.220
_cell_volume                     8994.9(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B(?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      240.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1901
_diffrn_reflns_av_unetI/netI     0.1821
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51709
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        54.998
_diffrn_reflns_theta_max         54.998
_diffrn_reflns_theta_min         2.220
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.857
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       block
_exptl_crystal_F_000             4310
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.669
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.00023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1267
_refine_ls_number_reflns         11250
_refine_ls_number_restraints     391
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0746
_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)+(0.0512P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.2188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5822
_reflns_number_total             11250
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt03012a2.cif
_cod_data_source_block           z_ccdc1_amended
_cod_database_code               7720716
_shelx_shelxl_version_number     2016/6
_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   0.953
_shelx_estimated_absorpt_t_min   0.793
_olex2_refinement_description
;
1. Shared sites
{C55, C55A}
2. Restrained distances
 C77-C55 = C77-C55A = C55-C116 = C55A-C5 = C116-C109 = C5-C6
 1.53 with sigma of 0.01
 O124-N132 = O1-N1 = O89-N132 = O89A-N1 = O111-N8A = O4-N8 = O2-N8 = O115-N8A
 1.24 with sigma of 0.01
 O60A-N1 = O60-N132 = O3-N8A = O141-N8
 1.2 with sigma of 0.01
 Cl4-C1 = Cl5A-C1A = Cl5-C1 = Cl3A-C1A = Cl4A-C1A = Cl3-C1
 1.78 with sigma of 0.01
 O117-C107
 1.42 with sigma of 0.01
 Er1-N132 \\sim Er1-N1
 with sigma of 0.04
 O60-O89 \\sim O60A-O89A \\sim O60-O124 \\sim O60A-O1 \\sim O89-O124 \\sim
O89A-O1
 with sigma of 0.03
 Er1-N8 \\sim Er1-N8A
 with sigma of 0.04
 O141-O115 \\sim O3-O4 \\sim O141-O111 \\sim O3-O2 \\sim O115-O111 \\sim O4-O2
 with sigma of 0.04
 Er1-O111 \\sim Er1-O4 \\sim Er1-O115 \\sim Er1-O2 \\sim Er1-O124 \\sim Er1-O1
\\sim Er1-O89A \\sim Er1-O89
 with sigma of 0.01
3. Restrained planarity
 O124, N132, O89, O60
 with sigma of 0.1
 O111, N8, O141, O115
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C109 \\sim C6 \\sim C116 \\sim C5 \\sim C55A \\sim C55: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C227 \\sim C87: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Cl3 \\sim Cl4A \\sim Cl3A \\sim Cl5 \\sim Cl5A \\sim Cl4: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
N132 \\sim O60 \\sim O89 \\sim O124 \\sim O1 \\sim N1 \\sim O60A \\sim O89A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O111 \\sim O4 \\sim N8 \\sim N8A \\sim O3 \\sim O141 \\sim O2 \\sim O115:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C55) = Uanis(C55A)
Uanis(C1) = Uanis(C1A)
Uanis(C5) = Uanis(C116)
Uanis(Cl3) = Uanis(Cl4A)
Uanis(N132) = Uanis(N1)
Uanis(N8A) = Uanis(N8)
Uanis(C6) = Uanis(C109)
5. Others
 Sof(Cl5A)=Sof(C1A)=Sof(H1A)=Sof(Cl3A)=Sof(Cl4A)=1-FVAR(1)
 Sof(C1)=Sof(H1)=Sof(Cl3)=Sof(Cl4)=Sof(Cl5)=FVAR(1)
 Sof(O1)=Sof(N1)=Sof(O60A)=Sof(O89A)=1-FVAR(2)
 Sof(N132)=Sof(O60)=Sof(O89)=Sof(O124)=FVAR(2)
 Sof(O2)=Sof(O3)=Sof(N8A)=Sof(O4)=1-FVAR(3)
 Sof(N8)=Sof(O141)=Sof(O115)=Sof(O111)=FVAR(3)
 Sof(H77C)=Sof(H77D)=Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(C5)=Sof(H5A)=Sof(H5B)=
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=1-FVAR(4)
 Sof(H77A)=Sof(H77B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C109)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=Sof(C116)=Sof(H11A)=Sof(H11B)=FVAR(4)
 Fixed Sof: O117(0.75) H117(0.75) C107(0.75) H10D(0.75) H10E(0.75) H10F(0.75)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C1A(H1A)
6.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C12(H12A,H12B), C15(H15A,H15B), C227(H22A,H22B), C232(H23A,
 H23B), C221(H22C,H22D), C155(H15C,H15D), C85(H85A,H85B), C87(H87A,H87B),
 C77(H77A,H77B), C77(H77C,H77D), C55(H55A,H55B), C116(H11A,H11B), C55A(H55C,
 H55D), C5(H5A,H5B)
6.c Aromatic/amide H refined with riding coordinates:
 C159(H159), C206(H206), C214(H214), C187(H187), C215(H215), C191(H191),
 C218(H218), C16(H16), C3(H3), C9(H9), C19(H19), C129(H129), C134(H134),
 C136(H136), C235(H235), C236(H236), C222(H222), C145(H145), C88(H88), C65(H65)
6.d Idealised Me refined as rotating group:
 C148(H14A,H14B,H14C), C143(H14D,H14E,H14F), C69(H69A,H69B,H69C), C67(H67A,
 H67B,H67C), C80(H80A,H80B,H80C), C76(H76A,H76B,H76C), C53(H53A,H53B,H53C),
 C29(H29A,H29B,H29C), C38(H38A,H38B,H38C), C35(H35A,H35B,H35C), C27(H27A,H27B,
 H27C), C47(H47A,H47B,H47C), C36(H36A,H36B,H36C), C98(H98A,H98B,H98C),
 C126(H12C,H12D,H12E), C109(H10A,H10B,H10C), C107(H10D,H10E,H10F), C6(H6A,H6B,
 H6C)
6.e Idealised tetrahedral OH refined as rotating group:
 O117(H117)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.14652(7) 0.37665(2) 0.54531(3) 0.0588(3) Uani 1 1 d D . . . .
Er16 Er 0.68711(7) 0.33096(2) 0.86590(3) 0.0574(3) Uani 1 1 d . . . . .
O179 O 0.4894(8) 0.3643(3) 0.8769(3) 0.059(2) Uani 1 1 d . . . . .
O216 O 0.8314(8) 0.2782(2) 0.8608(3) 0.063(2) Uani 1 1 d . . . . .
O204 O 0.5571(8) 0.2852(2) 0.8120(4) 0.068(3) Uani 1 1 d . . . . .
O198 O 0.3354(8) 0.3406(3) 0.5294(4) 0.069(3) Uani 1 1 d . . . . .
N188 N 0.0668(9) 0.3880(3) 0.6403(4) 0.051(3) Uani 1 1 d . . . . .
N183 N 0.7691(9) 0.3188(3) 0.7728(4) 0.047(2) Uani 1 1 d . . . . .
O193 O 0.7746(11) 0.3952(3) 0.8480(4) 0.079(3) Uani 1 1 d . . . . .
O217 O -0.0186(8) 0.4248(2) 0.5520(4) 0.072(3) Uani 1 1 d . . . . .
N205 N 0.9798(9) 0.2433(3) 0.8199(4) 0.053(3) Uani 1 1 d . . . . .
N184 N 0.5809(9) 0.3668(3) 0.7821(4) 0.053(3) Uani 1 1 d . . . . .
N158 N 0.4748(9) 0.2917(3) 0.5501(4) 0.057(3) Uani 1 1 d . . . . .
N185 N 0.2495(9) 0.3388(3) 0.6263(4) 0.051(3) Uani 1 1 d . . . . .
O208 O 0.5536(9) 0.2803(3) 0.8990(4) 0.077(3) Uani 1 1 d . . . . .
N194 N 0.3424(9) 0.4107(3) 0.8535(4) 0.055(3) Uani 1 1 d . . . . .
O210 O 0.9029(9) 0.3545(3) 0.8838(4) 0.079(3) Uani 1 1 d . . . . .
O209 O -0.0453(9) 0.3407(3) 0.5520(5) 0.089(3) Uani 1 1 d . . . . .
O212 O 0.9586(11) 0.4146(3) 0.8761(4) 0.096(4) Uani 1 1 d . . . . .
N160 N -0.1515(10) 0.4620(3) 0.5975(5) 0.065(3) Uani 1 1 d . . . . .
C159 C 0.5515(12) 0.2370(4) 0.6784(5) 0.061(4) Uani 1 1 d . . . . .
H159 H 0.526081 0.236527 0.714337 0.073 Uiso 1 1 calc R . . . .
C167 C 0.9031(11) 0.2802(3) 0.7192(5) 0.048(3) Uani 1 1 d . . . . .
C174 C 0.6285(11) 0.3644(3) 0.7341(5) 0.048(3) Uani 1 1 d . . . . .
O181 O 0.6998(9) 0.3701(3) 0.9482(4) 0.079(3) Uani 1 1 d . . . . .
O176 O 0.7518(12) 0.3106(3) 0.9596(4) 0.100(4) Uani 1 1 d . . . . .
C211 C 0.3354(11) 0.4411(3) 0.7639(5) 0.049(3) Uani 1 1 d . . . . .
C168 C 0.4866(11) 0.3902(3) 0.7880(5) 0.050(3) Uani 1 1 d . . . . .
C213 C 0.1103(12) 0.3691(3) 0.6844(5) 0.048(3) Uani 1 1 d . . . . .
C171 C 0.2098(11) 0.3409(3) 0.6763(5) 0.050(3) Uani 1 1 d . . . . .
C201 C -0.0685(12) 0.4243(3) 0.6972(5) 0.056(3) Uani 1 1 d . . . . .
C182 C -0.0232(11) 0.4147(3) 0.6463(5) 0.054(3) Uani 1 1 d . . . . .
C170 C 0.9927(12) 0.2486(3) 0.7206(5) 0.056(3) Uani 1 1 d . . . . .
N195 N 0.5113(11) 0.2693(4) 0.8511(6) 0.077(4) Uani 1 1 d . . . . .
O172 O 0.4367(11) 0.2433(3) 0.8444(5) 0.099(4) Uani 1 1 d . . . . .
O177 O -0.0764(10) 0.2803(3) 0.5361(5) 0.095(3) Uani 1 1 d . . . . .
C206 C 0.4853(12) 0.4136(3) 0.6967(5) 0.051(3) Uani 1 1 d . . . . .
H206 H 0.456431 0.430490 0.668238 0.061 Uiso 1 1 calc R . . . .
C178 C 0.3445(12) 0.3152(3) 0.6184(5) 0.059(4) Uani 1 1 d . . . . .
O162 O 0.7682(12) 0.3496(3) 1.0293(5) 0.111(4) Uani 1 1 d . . . . .
C173 C 0.8550(11) 0.2910(3) 0.7675(5) 0.048(3) Uani 1 1 d . . . . .
C207 C 0.6403(12) 0.2089(3) 0.6649(6) 0.060(4) Uani 1 1 d . . . . .
C214 C 0.6303(12) 0.3799(4) 0.6360(5) 0.063(4) Uani 1 1 d . . . . .
H214 H 0.601154 0.394963 0.605573 0.075 Uiso 1 1 calc R . . . .
N186 N 0.7407(13) 0.3432(5) 0.9810(6) 0.087(4) Uani 1 1 d . . . . .
C187 C 0.2890(11) 0.4707(3) 0.7280(5) 0.058(3) Uani 1 1 d . . . . .
H187 H 0.319242 0.472209 0.692996 0.069 Uiso 1 1 calc R . . . .
C189 C 0.4345(11) 0.4155(3) 0.7481(5) 0.048(3) Uani 1 1 d . . . . .
C215 C 1.0354(12) 0.2329(4) 0.6720(5) 0.064(4) Uani 1 1 d . . . . .
H215 H 1.009210 0.244287 0.638108 0.077 Uiso 1 1 calc R . . . .
C191 C 0.3564(12) 0.2925(4) 0.7112(5) 0.061(4) Uani 1 1 d . . . . .
H191 H 0.389941 0.275920 0.739190 0.074 Uiso 1 1 calc R . . . .
C161 C 0.7696(11) 0.3306(3) 0.6749(5) 0.050(3) Uani 1 1 d . . . . .
C196 C 1.1154(12) 0.2011(3) 0.6733(6) 0.062(4) Uani 1 1 d . . . . .
C163 C 0.2017(12) 0.4972(4) 0.7419(5) 0.059(3) Uani 1 1 d . . . . .
C192 C 0.5787(11) 0.3865(3) 0.6885(5) 0.049(3) Uani 1 1 d . . . . .
N197 N -0.0053(14) 0.3082(4) 0.5394(5) 0.078(4) Uani 1 1 d . . . . .
O164 O 0.1037(11) 0.3063(3) 0.5293(5) 0.112(4) Uani 1 1 d . . . . .
C200 C -0.1610(12) 0.4555(3) 0.6970(6) 0.060(4) Uani 1 1 d . . . . .
C166 C 1.0323(13) 0.2320(4) 0.7709(6) 0.062(4) Uani 1 1 d . . . . .
C203 C 0.7289(10) 0.3379(3) 0.7281(5) 0.045(3) Uani 1 1 d . . . . .
C218 C -0.0214(12) 0.4037(3) 0.7417(6) 0.060(4) Uani 1 1 d . . . . .
H218 H -0.051790 0.408573 0.776071 0.072 Uiso 1 1 calc R . . . .
C220 C 0.2616(12) 0.3189(3) 0.7213(5) 0.053(3) Uani 1 1 d . . . . .
C22 C 0.2911(12) 0.4383(3) 0.8157(5) 0.053(3) Uani 1 1 d . . . . .
C2 C 0.0712(11) 0.3754(3) 0.7372(5) 0.053(3) Uani 1 1 d . . . . .
C13 C 0.5332(12) 0.2662(3) 0.5890(5) 0.056(3) Uani 1 1 d . . . . .
C23 C 0.3833(12) 0.3167(4) 0.5618(5) 0.055(3) Uani 1 1 d . . . . .
C18 C 0.6223(13) 0.3170(4) 0.4837(5) 0.067(4) Uani 1 1 d . . . . .
H18A H 0.601557 0.344117 0.491314 0.080 Uiso 1 1 calc R . . . .
H18B H 0.691585 0.309226 0.509883 0.080 Uiso 1 1 calc R . . . .
C25 C -0.0628(11) 0.4337(4) 0.5954(6) 0.060(4) Uani 1 1 d . . . . .
C12 C 1.0156(12) 0.2225(4) 0.8732(5) 0.059(3) Uani 1 1 d . . . . .
H12A H 1.024270 0.194638 0.866226 0.071 Uiso 1 1 calc R . . . .
H12B H 0.949413 0.225986 0.898257 0.071 Uiso 1 1 calc R . . . .
N8 N 0.312(3) 0.4409(8) 0.5663(5) 0.086(3) Uani 0.395(10) 1 d D U P A 1
C16 C 0.8615(10) 0.3011(3) 0.6723(5) 0.051(3) Uani 1 1 d . . . . .
H16 H 0.894844 0.295602 0.638696 0.061 Uiso 1 1 calc R . . . .
C3 C 0.1994(12) 0.4633(4) 0.8289(6) 0.069(4) Uani 1 1 d . . . . .
H3 H 0.165464 0.460777 0.862978 0.082 Uiso 1 1 calc R . . . .
C4 C 0.4990(12) 0.2649(3) 0.6434(5) 0.057(3) Uani 1 1 d . . . . .
C9 C 0.2129(13) 0.3250(3) 0.7749(5) 0.061(4) Uani 1 1 d . . . . .
H9 H 0.243789 0.309646 0.804759 0.074 Uiso 1 1 calc R . . . .
C15 C 1.1375(13) 0.2383(4) 0.8993(5) 0.067(4) Uani 1 1 d . . . . .
H15A H 1.200100 0.237760 0.872094 0.081 Uiso 1 1 calc R . . . .
H15B H 1.167005 0.221161 0.929518 0.081 Uiso 1 1 calc R . . . .
C19 C 0.7185(11) 0.3528(3) 0.6297(5) 0.051(3) Uani 1 1 d . . . . .
H19 H 0.746844 0.348528 0.594828 0.061 Uiso 1 1 calc R . . . .
N131 N 0.8805(14) 0.3888(4) 0.8707(5) 0.080(4) Uani 1 1 d . . . . .
O141 O 0.406(3) 0.4597(10) 0.5674(12) 0.089(6) Uani 0.395(10) 1 d D U P A 1
N132 N 0.0893(16) 0.3812(6) 0.4277(6) 0.108(3) Uani 0.565(10) 1 d D U P A 1
C140 C 0.4415(13) 0.3874(4) 0.8433(5) 0.063(4) Uani 1 1 d . . . . .
C133 C 0.4009(11) 0.2910(3) 0.6583(5) 0.054(3) Uani 1 1 d . . . . .
C139 C -0.2020(13) 0.4731(4) 0.6480(6) 0.069(4) Uani 1 1 d . . . . .
C129 C -0.2036(12) 0.4692(3) 0.7459(6) 0.066(4) Uani 1 1 d . . . . .
H129 H -0.175083 0.457133 0.778946 0.079 Uiso 1 1 calc R . . . .
C138 C 0.8897(13) 0.2702(4) 0.8203(6) 0.064(4) Uani 1 1 d . . . . .
C134 C 0.1552(12) 0.4923(4) 0.7934(6) 0.062(4) Uani 1 1 d . . . . .
H134 H 0.092355 0.509099 0.804058 0.075 Uiso 1 1 calc R . . . .
C136 C 0.6741(13) 0.2136(4) 0.6110(6) 0.074(4) Uani 1 1 d . . . . .
H136 H 0.734580 0.196516 0.598882 0.089 Uiso 1 1 calc R . . . .
C227 C -0.1879(15) 0.4841(4) 0.5467(6) 0.085(4) Uani 1 1 d . U . . .
H22A H -0.124491 0.480014 0.520456 0.103 Uiso 1 1 calc R . . . .
H22B H -0.189142 0.511890 0.555415 0.103 Uiso 1 1 calc R . . . .
C235 C 0.1255(12) 0.3518(3) 0.7825(5) 0.056(3) Uani 1 1 d . . . . .
H235 H 0.098371 0.355455 0.817793 0.067 Uiso 1 1 calc R . . . .
C236 C 1.1181(13) 0.2010(4) 0.7718(6) 0.072(4) Uani 1 1 d . . . . .
H236 H 1.149679 0.190383 0.805450 0.086 Uiso 1 1 calc R . . . .
C228 C 0.1582(14) 0.5315(4) 0.7026(6) 0.069(4) Uani 1 1 d . . . . .
C225 C -0.2850(13) 0.4995(4) 0.7476(6) 0.067(4) Uani 1 1 d . . . . .
C232 C 0.5092(13) 0.2916(4) 0.4917(5) 0.072(4) Uani 1 1 d . . . . .
H23A H 0.437822 0.300891 0.467844 0.086 Uiso 1 1 calc R . . . .
H23B H 0.527401 0.264890 0.480856 0.086 Uiso 1 1 calc R . . . .
C221 C 0.6635(14) 0.3140(4) 0.4264(5) 0.077(4) Uani 1 1 d . . . . .
H22C H 0.694136 0.287654 0.420523 0.092 Uiso 1 1 calc R . . . .
H22D H 0.591067 0.318456 0.400179 0.092 Uiso 1 1 calc R . . . .
C222 C -0.2893(13) 0.5037(4) 0.6487(6) 0.075(4) Uani 1 1 d . . . . .
H222 H -0.320249 0.515520 0.615732 0.091 Uiso 1 1 calc R . . . .
C148 C 0.1188(14) 0.5172(4) 0.6483(6) 0.077(4) Uani 1 1 d . . . . .
H14A H 0.049029 0.499466 0.650575 0.115 Uiso 1 1 calc GR . . . .
H14B H 0.187863 0.503728 0.633282 0.115 Uiso 1 1 calc GR . . . .
H14C H 0.093027 0.538911 0.624787 0.115 Uiso 1 1 calc GR . . . .
C145 C 0.6255(14) 0.2414(4) 0.5742(6) 0.075(4) Uani 1 1 d . . . . .
H145 H 0.655649 0.243317 0.539191 0.090 Uiso 1 1 calc R . . . .
C142 C 0.6722(13) 0.1750(4) 0.7015(6) 0.065(4) Uani 1 1 d . . . . .
C152 C 1.1506(13) 0.1817(4) 0.6195(5) 0.063(4) Uani 1 1 d . . . . .
C143 C -0.1997(15) 0.5287(5) 0.8361(7) 0.106(6) Uani 1 1 d . . . . .
H14D H -0.219540 0.538434 0.871628 0.159 Uiso 1 1 calc GR . . . .
H14E H -0.159149 0.549054 0.816452 0.159 Uiso 1 1 calc GR . . . .
H14F H -0.143973 0.506594 0.841049 0.159 Uiso 1 1 calc GR . . . .
C155 C 1.1285(14) 0.2793(4) 0.9210(6) 0.074(4) Uani 1 1 d . . . . .
H15C H 1.101989 0.296555 0.890431 0.089 Uiso 1 1 calc R . . . .
H15D H 1.063633 0.280004 0.947092 0.089 Uiso 1 1 calc R . . . .
C88 C -0.3285(14) 0.5161(4) 0.6975(7) 0.082(5) Uani 1 1 d . . . . .
H88 H -0.386901 0.536506 0.697443 0.099 Uiso 1 1 calc R . . . .
O60 O 0.060(2) 0.3813(7) 0.3794(5) 0.107(5) Uani 0.565(10) 1 d D U P A 1
C85 C -0.3158(17) 0.4370(5) 0.4895(7) 0.098(5) Uani 1 1 d . . . . .
H85A H -0.297479 0.415291 0.514727 0.118 Uiso 1 1 calc R . . . .
H85B H -0.250063 0.438096 0.463825 0.118 Uiso 1 1 calc R . . . .
C65 C 1.1558(12) 0.1864(4) 0.7237(6) 0.069(4) Uani 1 1 d . . . . .
H65 H 1.211835 0.165339 0.725286 0.083 Uiso 1 1 calc R . . . .
C87 C -0.3179(16) 0.4722(5) 0.5193(7) 0.095(4) Uani 1 1 d . U . . .
H87A H -0.376882 0.469590 0.547819 0.114 Uiso 1 1 calc R . . . .
H87B H -0.348776 0.493045 0.494493 0.114 Uiso 1 1 calc R . . . .
C69 C 0.0521(15) 0.5547(4) 0.7263(7) 0.105(6) Uani 1 1 d . . . . .
H69A H 0.030332 0.576751 0.702768 0.158 Uiso 1 1 calc GR . . . .
H69B H 0.079823 0.563918 0.762724 0.158 Uiso 1 1 calc GR . . . .
H69C H -0.020557 0.538146 0.728418 0.158 Uiso 1 1 calc GR . . . .
C71 C -0.3204(16) 0.5163(4) 0.8032(7) 0.087(5) Uani 1 1 d . . . . .
O89 O 0.0243(14) 0.3969(6) 0.4611(4) 0.104(4) Uani 0.565(10) 1 d D U P A 1
C67 C -0.3804(15) 0.4856(4) 0.8354(7) 0.104(6) Uani 1 1 d . . . . .
H67A H -0.327187 0.462805 0.838079 0.156 Uiso 1 1 calc GR . . . .
H67B H -0.461087 0.478834 0.817260 0.156 Uiso 1 1 calc GR . . . .
H67C H -0.391928 0.495336 0.871934 0.156 Uiso 1 1 calc GR . . . .
C80 C 0.7647(15) 0.3426(4) 0.4151(6) 0.093(5) Uani 1 1 d . . . . .
H80A H 0.801430 0.335330 0.381505 0.139 Uiso 1 1 calc GR . . . .
H80B H 0.828856 0.342355 0.445272 0.139 Uiso 1 1 calc GR . . . .
H80C H 0.729041 0.368414 0.411113 0.139 Uiso 1 1 calc GR . . . .
C77 C 0.3009(14) 0.4079(4) 0.9104(5) 0.085(5) Uani 1 1 d D . . . .
H77A H 0.311936 0.381123 0.923649 0.102 Uiso 0.64(3) 1 calc R . P B 1
H77B H 0.211692 0.414277 0.909831 0.102 Uiso 0.64(3) 1 calc R . P B 1
H77C H 0.311936 0.381123 0.923649 0.102 Uiso 0.36(3) 1 calc R . P B 2
H77D H 0.211692 0.414277 0.909831 0.102 Uiso 0.36(3) 1 calc R . P B 2
C76 C 0.7898(15) 0.1549(5) 0.6845(8) 0.109(7) Uani 1 1 d . . . . .
H76A H 0.852683 0.174304 0.677889 0.164 Uiso 1 1 calc GR . . . .
H76B H 0.769822 0.140087 0.651309 0.164 Uiso 1 1 calc GR . . . .
H76C H 0.821865 0.137630 0.713577 0.164 Uiso 1 1 calc GR . . . .
C53 C 0.6992(16) 0.1881(5) 0.7602(7) 0.104(6) Uani 1 1 d . . . . .
H53A H 0.726655 0.166026 0.782702 0.156 Uiso 1 1 calc GR . . . .
H53B H 0.623736 0.198928 0.773699 0.156 Uiso 1 1 calc GR . . . .
H53C H 0.764375 0.207708 0.762010 0.156 Uiso 1 1 calc GR . . . .
C29 C 1.0559(15) 0.1883(6) 0.5730(7) 0.112(7) Uani 1 1 d . . . . .
H29A H 1.081752 0.175187 0.540682 0.167 Uiso 1 1 calc GR . . . .
H29B H 1.048178 0.215947 0.565801 0.167 Uiso 1 1 calc GR . . . .
H29C H 0.975667 0.178091 0.582167 0.167 Uiso 1 1 calc GR . . . .
C38 C 0.2716(13) 0.5588(4) 0.7014(8) 0.099(6) Uani 1 1 d . . . . .
H38A H 0.333661 0.547192 0.679584 0.149 Uiso 1 1 calc GR . . . .
H38B H 0.307911 0.563068 0.738430 0.149 Uiso 1 1 calc GR . . . .
H38C H 0.244760 0.583510 0.685277 0.149 Uiso 1 1 calc GR . . . .
C55 C 0.3756(18) 0.4354(5) 0.9496(6) 0.128(3) Uani 0.64(3) 1 d D U P B 1
H55A H 0.461449 0.434765 0.938460 0.154 Uiso 0.64(3) 1 calc R . P B 1
H55B H 0.343614 0.461506 0.940397 0.154 Uiso 0.64(3) 1 calc R . P B 1
C35 C -0.4094(19) 0.5507(5) 0.7961(8) 0.145(9) Uani 1 1 d . . . . .
H35A H -0.424501 0.561236 0.831813 0.218 Uiso 1 1 calc GR . . . .
H35B H -0.488085 0.542255 0.777642 0.218 Uiso 1 1 calc GR . . . .
H35C H -0.372495 0.570642 0.774399 0.218 Uiso 1 1 calc GR . . . .
C27 C 1.168(2) 0.1389(4) 0.6296(7) 0.124(8) Uani 1 1 d . . . . .
H27A H 1.088032 0.127162 0.635962 0.186 Uiso 1 1 calc GR . . . .
H27B H 1.226093 0.134937 0.661564 0.186 Uiso 1 1 calc GR . . . .
H27C H 1.201184 0.126904 0.597921 0.186 Uiso 1 1 calc GR . . . .
C47 C -0.4474(19) 0.4306(6) 0.4569(8) 0.126(7) Uani 1 1 d . . . . .
H47A H -0.456162 0.448368 0.426077 0.190 Uiso 1 1 calc GR . . . .
H47B H -0.513508 0.435470 0.481025 0.190 Uiso 1 1 calc GR . . . .
H47C H -0.453400 0.404065 0.443664 0.190 Uiso 1 1 calc GR . . . .
C36 C 1.2491(15) 0.2945(5) 0.9488(7) 0.109(6) Uani 1 1 d . . . . .
H36A H 1.301425 0.304620 0.921485 0.164 Uiso 1 1 calc GR . . . .
H36B H 1.292770 0.273566 0.968822 0.164 Uiso 1 1 calc GR . . . .
H36C H 1.230778 0.315047 0.974105 0.164 Uiso 1 1 calc GR . . . .
C98 C 0.5647(16) 0.1473(5) 0.6981(9) 0.130(8) Uani 1 1 d . . . . .
H98A H 0.548262 0.138505 0.660613 0.195 Uiso 1 1 calc GR . . . .
H98B H 0.490900 0.160189 0.710001 0.195 Uiso 1 1 calc GR . . . .
H98C H 0.584996 0.125133 0.721679 0.195 Uiso 1 1 calc GR . . . .
C126 C 1.2744(16) 0.1988(6) 0.6057(7) 0.133(8) Uani 1 1 d . . . . .
H12C H 1.321152 0.179533 0.586849 0.199 Uiso 1 1 calc GR . . . .
H12D H 1.322169 0.206601 0.639235 0.199 Uiso 1 1 calc GR . . . .
H12E H 1.259285 0.221324 0.582274 0.199 Uiso 1 1 calc GR . . . .
O124 O 0.1834(18) 0.3645(7) 0.4495(4) 0.117(4) Uani 0.565(10) 1 d D U P A 1
C109 C 0.434(4) 0.3920(8) 1.0220(15) 0.140(5) Uani 0.64(3) 1 d D U P B 1
H10A H 0.455109 0.380697 0.987706 0.210 Uiso 0.64(3) 1 calc GR . P B 1
H10B H 0.367647 0.376813 1.036758 0.210 Uiso 0.64(3) 1 calc GR . P B 1
H10C H 0.506755 0.392076 1.047975 0.210 Uiso 0.64(3) 1 calc GR . P B 1
C116 C 0.388(4) 0.4338(8) 1.0121(7) 0.133(4) Uani 0.64(3) 1 d D U P B 1
H11A H 0.307425 0.438324 1.027454 0.160 Uiso 0.64(3) 1 calc R . P B 1
H11B H 0.449339 0.452739 1.027545 0.160 Uiso 0.64(3) 1 calc R . P B 1
O115 O 0.2027(19) 0.4451(3) 0.5590(10) 0.087(3) Uani 0.395(10) 1 d D U P A 2
O111 O 0.3483(13) 0.4056(6) 0.5766(10) 0.087(3) Uani 0.395(10) 1 d D U P A 2
O117 O 0.296(2) 0.3814(6) 0.3101(8) 0.137(7) Uani 0.75 1 d D . P . .
H117 H 0.248255 0.394448 0.327819 0.205 Uiso 0.75 1 calc GR . P . .
C107 C 0.386(3) 0.3627(10) 0.3466(12) 0.183(16) Uani 0.75 1 d D . P . .
H10D H 0.446180 0.349149 0.325774 0.275 Uiso 0.75 1 calc GR . P . .
H10E H 0.344602 0.344274 0.369025 0.275 Uiso 0.75 1 calc GR . P . .
H10F H 0.429425 0.382002 0.369952 0.275 Uiso 0.75 1 calc GR . P . .
C1 C -0.206(2) 0.438(2) 1.0398(13) 0.160(15) Uani 0.498(10) 1 d D . P C 1
H1 H -0.214029 0.411068 1.027944 0.192 Uiso 0.498(10) 1 calc R . P C 1
Cl3 Cl -0.200(4) 0.4708(17) 0.983(3) 0.251(7) Uani 0.498(10) 1 d D U P C 1
Cl4 Cl -0.308(2) 0.4501(5) 1.0915(7) 0.206(7) Uani 0.498(10) 1 d D U P C 1
Cl5 Cl -0.053(2) 0.4492(7) 1.0689(10) 0.254(7) Uani 0.498(10) 1 d D U P C 1
Cl5A Cl -0.173(2) 0.4465(6) 1.0914(8) 0.230(7) Uani 0.502(10) 1 d D U P C 2
C1A C -0.159(2) 0.4376(19) 1.0206(9) 0.160(15) Uani 0.502(10) 1 d D . P C 2
H1A H -0.202092 0.412739 1.011677 0.192 Uiso 0.502(10) 1 calc R . P C 2
Cl3A Cl 0.0030(17) 0.4296(6) 1.0152(9) 0.237(8) Uani 0.502(10) 1 d D U P C 2
Cl4A Cl -0.248(4) 0.4747(17) 0.986(3) 0.251(7) Uani 0.502(10) 1 d D U P C 2
O1 O 0.074(2) 0.3624(7) 0.4505(4) 0.111(4) Uani 0.435(10) 1 d D U P A 2
N1 N 0.128(3) 0.3905(8) 0.4305(7) 0.108(3) Uani 0.435(10) 1 d D U P A 2
O60A O 0.127(3) 0.3942(9) 0.3817(7) 0.117(6) Uani 0.435(10) 1 d D U P A 2
O89A O 0.211(2) 0.4064(7) 0.4613(6) 0.109(4) Uani 0.435(10) 1 d D U P A 2
O2 O 0.2677(14) 0.4328(4) 0.5186(6) 0.089(3) Uani 0.605(10) 1 d D U P A 1
O3 O 0.3803(17) 0.4676(5) 0.5892(8) 0.080(5) Uani 0.605(10) 1 d D U P A 2
N8A N 0.315(2) 0.4401(5) 0.5752(9) 0.086(3) Uani 0.605(10) 1 d D U P A 2
O4 O 0.2800(14) 0.4196(4) 0.6033(5) 0.085(3) Uani 0.605(10) 1 d D U P A 1
C55A C 0.3756(18) 0.4354(5) 0.9496(6) 0.128(3) Uani 0.36(3) 1 d D U P B 2
H55C H 0.355415 0.462853 0.942538 0.154 Uiso 0.36(3) 1 calc R . P B 2
H55D H 0.466165 0.431311 0.950244 0.154 Uiso 0.36(3) 1 calc R . P B 2
C5 C 0.319(5) 0.4198(18) 1.0009(17) 0.133(4) Uani 0.36(3) 1 d D U P B 2
H5A H 0.268127 0.396709 0.991742 0.160 Uiso 0.36(3) 1 calc R . P B 2
H5B H 0.265890 0.439519 1.016187 0.160 Uiso 0.36(3) 1 calc R . P B 2
C6 C 0.428(6) 0.409(2) 1.042(2) 0.140(5) Uani 0.36(3) 1 d D U P B 2
H6A H 0.489499 0.394132 1.024413 0.210 Uiso 0.36(3) 1 calc GR . P B 2
H6B H 0.397488 0.394385 1.072088 0.210 Uiso 0.36(3) 1 calc GR . P B 2
H6C H 0.467462 0.433012 1.056950 0.210 Uiso 0.36(3) 1 calc GR . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -9.4367 3.9380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O198 Er1 O217 167.1(3) . . ?
O198 Er1 O164 67.9(3) . . ?
O198 Er1 O89 114.0(4) . . ?
O198 Er1 O124 64.0(4) . . ?
O198 Er1 O115 108.3(5) . . ?
O198 Er1 O111 62.1(6) . . ?
O198 Er1 O1 87.2(7) . . ?
O198 Er1 O89A 77.6(7) . . ?
O198 Er1 O2 84.0(5) . . ?
O198 Er1 O4 86.8(5) . . ?
O217 Er1 O164 123.1(3) . . ?
O217 Er1 O89 61.4(4) . . ?
O217 Er1 O124 110.6(4) . . ?
O217 Er1 O115 60.6(5) . . ?
O217 Er1 O111 109.3(6) . . ?
O217 Er1 O1 91.3(7) . . ?
O217 Er1 O89A 91.5(7) . . ?
O217 Er1 O2 83.3(5) . . ?
O209 Er1 O198 118.2(3) . . ?
O209 Er1 O217 73.6(3) . . ?
O209 Er1 O164 50.6(3) . . ?
O209 Er1 O89 78.5(6) . . ?
O209 Er1 O124 100.3(6) . . ?
O209 Er1 O115 133.2(6) . . ?
O209 Er1 O111 157.3(7) . . ?
O209 Er1 O1 75.6(6) . . ?
O209 Er1 O89A 124.7(6) . . ?
O209 Er1 O2 153.5(5) . . ?
O209 Er1 O4 137.4(4) . . ?
O89 Er1 O164 93.7(6) . . ?
O124 Er1 O164 74.0(7) . . ?
O124 Er1 O89 50.1(4) . . ?
O124 Er1 O2 75.5(7) . . ?
O115 Er1 O164 176.1(6) . . ?
O115 Er1 O111 50.5(5) . . ?
O111 Er1 O164 126.3(6) . . ?
O1 Er1 O164 67.2(6) . . ?
O1 Er1 O115 112.4(8) . . ?
O1 Er1 O111 126.0(8) . . ?
O1 Er1 O89A 51.2(5) . . ?
O89A Er1 O164 109.6(6) . . ?
O89A Er1 O115 68.3(8) . . ?
O89A Er1 O111 78.0(8) . . ?
O2 Er1 O164 145.2(5) . . ?
O2 Er1 O89 79.1(6) . . ?
O4 Er1 O217 86.8(5) . . ?
O4 Er1 O164 140.8(5) . . ?
O4 Er1 O89 124.6(6) . . ?
O4 Er1 O124 122.1(7) . . ?
O4 Er1 O2 51.4(4) . . ?
O179 Er16 N183 122.6(3) . . ?
O179 Er16 O193 86.7(3) . . ?
O179 Er16 N184 61.9(3) . . ?
O179 Er16 O210 129.6(3) . . ?
O179 Er16 O176 102.6(4) . . ?
O179 Er16 N195 78.0(3) . . ?
O179 Er16 N186 86.1(3) . . ?
O216 Er16 O179 158.6(3) . . ?
O216 Er16 O204 79.9(3) . . ?
O216 Er16 N183 63.9(3) . . ?
O216 Er16 O193 114.7(3) . . ?
O216 Er16 N184 124.6(3) . . ?
O216 Er16 O208 82.7(3) . . ?
O216 Er16 O210 69.9(3) . . ?
O216 Er16 O181 118.1(3) . . ?
O216 Er16 O176 72.1(4) . . ?
O216 Er16 N195 81.4(3) . . ?
O216 Er16 N186 94.6(4) . . ?
O204 Er16 O179 84.2(3) . . ?
O204 Er16 N183 68.2(3) . . ?
O204 Er16 O193 134.4(3) . . ?
O204 Er16 N184 71.3(3) . . ?
O204 Er16 O208 52.3(3) . . ?
O204 Er16 O210 143.6(3) . . ?
O204 Er16 O176 115.7(3) . . ?
O204 Er16 N195 25.6(3) . . ?
O204 Er16 N186 134.0(4) . . ?
N183 Er16 N184 61.8(3) . . ?
N183 Er16 N195 92.0(3) . . ?
N183 Er16 N186 148.3(4) . . ?
O193 Er16 N183 79.9(3) . . ?
O193 Er16 N184 65.1(3) . . ?
O193 Er16 O210 50.8(3) . . ?
O193 Er16 N195 155.3(4) . . ?
O193 Er16 N186 89.6(4) . . ?
N184 Er16 N195 90.5(4) . . ?
N184 Er16 N186 139.0(4) . . ?
O208 Er16 O179 76.3(3) . . ?
O208 Er16 N183 115.7(3) . . ?
O208 Er16 O193 161.3(3) . . ?
O208 Er16 N184 111.9(3) . . ?
O208 Er16 O210 138.2(4) . . ?
O208 Er16 O176 67.3(4) . . ?
O208 Er16 N195 26.7(3) . . ?
O208 Er16 N186 81.7(4) . . ?
O210 Er16 N183 80.2(3) . . ?
O210 Er16 N184 109.6(3) . . ?
O210 Er16 N195 150.9(4) . . ?
O210 Er16 N186 70.2(4) . . ?
O181 Er16 O179 68.9(3) . . ?
O181 Er16 O204 144.0(3) . . ?
O181 Er16 N183 146.9(3) . . ?
O181 Er16 O193 69.4(3) . . ?
O181 Er16 N184 112.8(3) . . ?
O181 Er16 O208 96.8(4) . . ?
O181 Er16 O210 71.1(3) . . ?
O181 Er16 O176 52.1(4) . . ?
O181 Er16 N195 121.1(4) . . ?
O181 Er16 N186 26.4(3) . . ?
O176 Er16 N183 134.5(4) . . ?
O176 Er16 O193 110.0(4) . . ?
O176 Er16 N184 163.2(4) . . ?
O176 Er16 O210 74.5(4) . . ?
O176 Er16 N195 92.4(4) . . ?
O176 Er16 N186 25.7(3) . . ?
N195 Er16 N186 108.4(4) . . ?
C140 O179 Er16 123.5(7) . . ?
C138 O216 Er16 125.1(8) . . ?
N195 O204 Er16 96.4(9) . . ?
C23 O198 Er1 123.4(7) . . ?
C213 N188 Er1 123.1(7) . . ?
C213 N188 C182 117.4(10) . . ?
C182 N188 Er1 119.5(8) . . ?
C173 N183 Er16 119.4(8) . . ?
C203 N183 Er16 123.3(7) . . ?
C203 N183 C173 117.3(9) . . ?
N131 O193 Er16 96.1(9) . . ?
C25 O217 Er1 123.7(9) . . ?
C166 N205 C12 120.6(10) . . ?
C138 N205 C166 121.9(11) . . ?
C138 N205 C12 117.2(10) . . ?
C174 N184 Er16 120.1(8) . . ?
C168 N184 Er16 120.3(7) . . ?
C168 N184 C174 119.4(10) . . ?
C13 N158 C232 120.8(10) . . ?
C23 N158 C13 123.2(10) . . ?
C23 N158 C232 115.9(11) . . ?
C171 N185 Er1 122.6(8) . . ?
C178 N185 Er1 119.4(8) . . ?
C178 N185 C171 118.0(10) . . ?
N195 O208 Er16 94.8(7) . . ?
C22 N194 C77 121.7(10) . . ?
C140 N194 C22 123.0(10) . . ?
C140 N194 C77 115.0(10) . . ?
N131 O210 Er16 96.1(9) . . ?
N197 O209 Er1 97.6(8) . . ?
C25 N160 C139 122.1(12) . . ?
C25 N160 C227 118.2(11) . . ?
C139 N160 C227 119.5(11) . . ?
C207 C159 H159 117.2 . . ?
C4 C159 H159 117.2 . . ?
C4 C159 C207 125.5(12) . . ?
C173 C167 C170 118.3(11) . . ?
C173 C167 C16 116.6(11) . . ?
C16 C167 C170 125.1(11) . . ?
N184 C174 C192 121.3(10) . . ?
N184 C174 C203 118.5(11) . . ?
C192 C174 C203 120.2(10) . . ?
N186 O181 Er16 96.6(9) . . ?
N186 O176 Er16 96.1(9) . . ?
C187 C211 C189 120.1(10) . . ?
C22 C211 C187 119.4(10) . . ?
C22 C211 C189 120.4(11) . . ?
N184 C168 C189 125.4(10) . . ?
N184 C168 C140 111.8(11) . . ?
C189 C168 C140 122.8(11) . . ?
N188 C213 C171 115.7(10) . . ?
N188 C213 C2 124.4(11) . . ?
C2 C213 C171 119.9(11) . . ?
N185 C171 C213 116.5(11) . . ?
N185 C171 C220 123.8(10) . . ?
C220 C171 C213 119.6(10) . . ?
C182 C201 C200 116.8(12) . . ?
C218 C201 C182 116.8(11) . . ?
C218 C201 C200 126.4(11) . . ?
N188 C182 C201 123.7(12) . . ?
N188 C182 C25 112.4(11) . . ?
C201 C182 C25 123.9(12) . . ?
C215 C170 C167 121.5(13) . . ?
C166 C170 C167 119.1(11) . . ?
C166 C170 C215 119.3(12) . . ?
O204 N195 Er16 57.9(7) . . ?
O204 N195 O208 116.3(12) . . ?
O208 N195 Er16 58.5(6) . . ?
O172 N195 Er16 179.4(13) . . ?
O172 N195 O204 121.5(15) . . ?
O172 N195 O208 122.1(13) . . ?
C189 C206 H206 120.4 . . ?
C192 C206 H206 120.4 . . ?
C192 C206 C189 119.3(11) . . ?
N185 C178 C23 112.9(12) . . ?
N185 C178 C133 124.2(11) . . ?
C133 C178 C23 122.9(11) . . ?
N183 C173 C167 125.5(11) . . ?
N183 C173 C138 112.7(10) . . ?
C167 C173 C138 121.7(11) . . ?
C159 C207 C142 121.4(11) . . ?
C136 C207 C159 111.7(12) . . ?
C136 C207 C142 126.1(11) . . ?
C192 C214 H214 119.1 . . ?
C19 C214 H214 119.1 . . ?
C19 C214 C192 121.8(12) . . ?
O181 N186 Er16 57.0(7) . . ?
O176 N186 Er16 58.2(8) . . ?
O176 N186 O181 115.1(14) . . ?
O162 N186 Er16 176.9(12) . . ?
O162 N186 O181 121.7(15) . . ?
O162 N186 O176 123.1(14) . . ?
C211 C187 H187 118.6 . . ?
C163 C187 C211 122.8(11) . . ?
C163 C187 H187 118.6 . . ?
C168 C189 C211 117.0(10) . . ?
C168 C189 C206 115.9(10) . . ?
C206 C189 C211 127.1(11) . . ?
C170 C215 H215 119.3 . . ?
C196 C215 C170 121.3(13) . . ?
C196 C215 H215 119.3 . . ?
C220 C191 H191 120.5 . . ?
C220 C191 C133 119.0(12) . . ?
C133 C191 H191 120.5 . . ?
C16 C161 C203 115.4(11) . . ?
C16 C161 C19 125.3(10) . . ?
C19 C161 C203 119.3(10) . . ?
C215 C196 C152 120.7(13) . . ?
C65 C196 C215 117.6(11) . . ?
C65 C196 C152 121.6(11) . . ?
C187 C163 C134 116.1(12) . . ?
C187 C163 C228 121.7(11) . . ?
C134 C163 C228 122.2(11) . . ?
C174 C192 C214 117.7(11) . . ?
C206 C192 C174 118.5(10) . . ?
C206 C192 C214 123.9(12) . . ?
O209 N197 Er1 56.8(7) . . ?
O177 N197 Er1 176.2(11) . . ?
O177 N197 O209 119.9(13) . . ?
O164 N197 Er1 60.2(8) . . ?
O164 N197 O209 117.0(13) . . ?
O164 N197 O177 123.1(13) . . ?
N197 O164 Er1 94.7(9) . . ?
C139 C200 C201 119.6(12) . . ?
C139 C200 C129 119.4(12) . . ?
C129 C200 C201 120.9(13) . . ?
C170 C166 N205 121.3(11) . . ?
C170 C166 C236 118.7(11) . . ?
C236 C166 N205 119.7(12) . . ?
N183 C203 C174 115.8(10) . . ?
N183 C203 C161 124.4(11) . . ?
C161 C203 C174 119.5(11) . . ?
C201 C218 H218 119.3 . . ?
C201 C218 C2 121.3(11) . . ?
C2 C218 H218 119.3 . . ?
C171 C220 C9 118.5(11) . . ?
C191 C220 C171 117.1(10) . . ?
C191 C220 C9 124.3(12) . . ?
C211 C22 N194 120.2(10) . . ?
C3 C22 N194 121.5(11) . . ?
C3 C22 C211 118.3(12) . . ?
C213 C2 C235 118.8(10) . . ?
C218 C2 C213 116.3(12) . . ?
C218 C2 C235 124.8(11) . . ?
N158 C13 C4 121.6(11) . . ?
C145 C13 N158 120.0(12) . . ?
C145 C13 C4 118.3(12) . . ?
O198 C23 N158 124.4(11) . . ?
O198 C23 C178 119.7(11) . . ?
N158 C23 C178 115.9(12) . . ?
H18A C18 H18B 107.9 . . ?
C232 C18 H18A 109.2 . . ?
C232 C18 H18B 109.2 . . ?
C221 C18 H18A 109.2 . . ?
C221 C18 H18B 109.2 . . ?
C221 C18 C232 112.0(11) . . ?
O217 C25 N160 121.6(13) . . ?
O217 C25 C182 121.6(11) . . ?
N160 C25 C182 116.8(12) . . ?
N205 C12 H12A 109.6 . . ?
N205 C12 H12B 109.6 . . ?
N205 C12 C15 110.4(10) . . ?
H12A C12 H12B 108.1 . . ?
C15 C12 H12A 109.6 . . ?
C15 C12 H12B 109.6 . . ?
O141 N8 Er1 159(3) . . ?
O141 N8 O2 113.4(15) . . ?
O141 N8 O4 126(2) . . ?
O2 N8 Er1 58.5(8) . . ?
O4 N8 Er1 57.9(8) . . ?
O4 N8 O2 116.5(15) . . ?
C167 C16 C161 120.6(10) . . ?
C167 C16 H16 119.7 . . ?
C161 C16 H16 119.7 . . ?
C22 C3 H3 119.2 . . ?
C22 C3 C134 121.7(12) . . ?
C134 C3 H3 119.2 . . ?
C159 C4 C13 119.0(11) . . ?
C159 C4 C133 123.0(11) . . ?
C13 C4 C133 117.7(12) . . ?
C220 C9 H9 119.2 . . ?
C235 C9 C220 121.6(12) . . ?
C235 C9 H9 119.2 . . ?
C12 C15 H15A 108.7 . . ?
C12 C15 H15B 108.7 . . ?
C12 C15 C155 114.0(12) . . ?
H15A C15 H15B 107.6 . . ?
C155 C15 H15A 108.7 . . ?
C155 C15 H15B 108.7 . . ?
C214 C19 C161 121.2(11) . . ?
C214 C19 H19 119.4 . . ?
C161 C19 H19 119.4 . . ?
O193 N131 Er16 58.3(8) . . ?
O210 N131 Er16 58.4(8) . . ?
O210 N131 O193 115.9(15) . . ?
O212 N131 Er16 175.1(10) . . ?
O212 N131 O193 120.8(15) . . ?
O212 N131 O210 123.1(16) . . ?
O60 N132 Er1 176.1(17) . . ?
O60 N132 O89 122.2(14) . . ?
O60 N132 O124 124.3(14) . . ?
O89 N132 Er1 57.0(6) . . ?
O89 N132 O124 113.4(12) . . ?
O124 N132 Er1 56.5(6) . . ?
O179 C140 N194 123.1(10) . . ?
O179 C140 C168 120.5(12) . . ?
N194 C140 C168 116.3(12) . . ?
C178 C133 C191 117.7(10) . . ?
C178 C133 C4 118.6(11) . . ?
C191 C133 C4 123.6(12) . . ?
C200 C139 N160 120.8(12) . . ?
C200 C139 C222 118.9(13) . . ?
C222 C139 N160 120.1(14) . . ?
C200 C129 H129 118.7 . . ?
C225 C129 C200 122.6(14) . . ?
C225 C129 H129 118.7 . . ?
O216 C138 N205 124.4(13) . . ?
O216 C138 C173 118.4(12) . . ?
N205 C138 C173 117.2(11) . . ?
C163 C134 H134 119.2 . . ?
C3 C134 C163 121.6(11) . . ?
C3 C134 H134 119.2 . . ?
C207 C136 H136 117.3 . . ?
C145 C136 C207 125.3(11) . . ?
C145 C136 H136 117.3 . . ?
N160 C227 H22A 108.9 . . ?
N160 C227 H22B 108.9 . . ?
N160 C227 C87 113.3(13) . . ?
H22A C227 H22B 107.7 . . ?
C87 C227 H22A 108.9 . . ?
C87 C227 H22B 108.9 . . ?
C2 C235 H235 119.3 . . ?
C9 C235 C2 121.4(11) . . ?
C9 C235 H235 119.3 . . ?
C166 C236 H236 120.0 . . ?
C65 C236 C166 120.0(13) . . ?
C65 C236 H236 120.0 . . ?
C148 C228 C163 111.0(11) . . ?
C148 C228 C69 110.5(13) . . ?
C148 C228 C38 111.4(13) . . ?
C69 C228 C163 110.7(11) . . ?
C69 C228 C38 107.2(12) . . ?
C38 C228 C163 105.9(12) . . ?
C129 C225 C88 117.2(12) . . ?
C129 C225 C71 120.7(14) . . ?
C88 C225 C71 122.0(12) . . ?
N158 C232 C18 112.2(11) . . ?
N158 C232 H23A 109.2 . . ?
N158 C232 H23B 109.2 . . ?
C18 C232 H23A 109.2 . . ?
C18 C232 H23B 109.2 . . ?
H23A C232 H23B 107.9 . . ?
C18 C221 H22C 108.9 . . ?
C18 C221 H22D 108.9 . . ?
H22C C221 H22D 107.7 . . ?
C80 C221 C18 113.2(12) . . ?
C80 C221 H22C 108.9 . . ?
C80 C221 H22D 108.9 . . ?
C139 C222 H222 120.2 . . ?
C88 C222 C139 119.5(14) . . ?
C88 C222 H222 120.2 . . ?
C228 C148 H14A 109.5 . . ?
C228 C148 H14B 109.5 . . ?
C228 C148 H14C 109.5 . . ?
H14A C148 H14B 109.5 . . ?
H14A C148 H14C 109.5 . . ?
H14B C148 H14C 109.5 . . ?
C13 C145 C136 119.8(12) . . ?
C13 C145 H145 120.1 . . ?
C136 C145 H145 120.1 . . ?
C207 C142 C76 110.3(11) . . ?
C207 C142 C53 110.8(11) . . ?
C207 C142 C98 109.1(13) . . ?
C53 C142 C76 107.0(14) . . ?
C98 C142 C76 110.2(13) . . ?
C98 C142 C53 109.4(13) . . ?
C29 C152 C196 112.9(11) . . ?
C29 C152 C27 110.2(14) . . ?
C29 C152 C126 109.2(14) . . ?
C27 C152 C196 108.6(11) . . ?
C27 C152 C126 108.5(14) . . ?
C126 C152 C196 107.3(12) . . ?
H14D C143 H14E 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C71 C143 H14D 109.5 . . ?
C71 C143 H14E 109.5 . . ?
C71 C143 H14F 109.5 . . ?
C15 C155 H15C 108.7 . . ?
C15 C155 H15D 108.7 . . ?
H15C C155 H15D 107.6 . . ?
C36 C155 C15 114.0(13) . . ?
C36 C155 H15C 108.7 . . ?
C36 C155 H15D 108.7 . . ?
C225 C88 H88 118.8 . . ?
C222 C88 C225 122.3(13) . . ?
C222 C88 H88 118.8 . . ?
H85A C85 H85B 108.3 . . ?
C87 C85 H85A 109.8 . . ?
C87 C85 H85B 109.8 . . ?
C87 C85 C47 109.3(14) . . ?
C47 C85 H85A 109.8 . . ?
C47 C85 H85B 109.8 . . ?
C196 C65 H65 118.6 . . ?
C236 C65 C196 122.9(12) . . ?
C236 C65 H65 118.6 . . ?
C227 C87 H87A 108.9 . . ?
C227 C87 H87B 108.9 . . ?
C85 C87 C227 113.5(14) . . ?
C85 C87 H87A 108.9 . . ?
C85 C87 H87B 108.9 . . ?
H87A C87 H87B 107.7 . . ?
C228 C69 H69A 109.5 . . ?
C228 C69 H69B 109.5 . . ?
C228 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C143 C71 C225 108.2(12) . . ?
C67 C71 C225 110.1(12) . . ?
C67 C71 C143 107.5(16) . . ?
C67 C71 C35 108.6(14) . . ?
C35 C71 C225 112.5(15) . . ?
C35 C71 C143 109.8(14) . . ?
N132 O89 Er1 98.0(8) . . ?
C71 C67 H67A 109.5 . . ?
C71 C67 H67B 109.5 . . ?
C71 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C221 C80 H80A 109.5 . . ?
C221 C80 H80B 109.5 . . ?
C221 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N194 C77 H77A 109.3 . . ?
N194 C77 H77B 109.3 . . ?
N194 C77 H77C 109.3 . . ?
N194 C77 H77D 109.3 . . ?
N194 C77 C55 111.4(11) . . ?
N194 C77 C55A 111.4(11) . . ?
H77A C77 H77B 108.0 . . ?
H77C C77 H77D 108.0 . . ?
C55 C77 H77A 109.3 . . ?
C55 C77 H77B 109.3 . . ?
C55A C77 H77C 109.3 . . ?
C55A C77 H77D 109.3 . . ?
C142 C76 H76A 109.5 . . ?
C142 C76 H76B 109.5 . . ?
C142 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C142 C53 H53A 109.5 . . ?
C142 C53 H53B 109.5 . . ?
C142 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C152 C29 H29A 109.5 . . ?
C152 C29 H29B 109.5 . . ?
C152 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C228 C38 H38A 109.5 . . ?
C228 C38 H38B 109.5 . . ?
C228 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C77 C55 H55A 105.5 . . ?
C77 C55 H55B 105.5 . . ?
H55A C55 H55B 106.0 . . ?
C116 C55 C77 127(2) . . ?
C116 C55 H55A 105.5 . . ?
C116 C55 H55B 105.5 . . ?
C71 C35 H35A 109.5 . . ?
C71 C35 H35B 109.5 . . ?
C71 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C152 C27 H27A 109.5 . . ?
C152 C27 H27B 109.5 . . ?
C152 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C85 C47 H47A 109.5 . . ?
C85 C47 H47B 109.5 . . ?
C85 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C155 C36 H36A 109.5 . . ?
C155 C36 H36B 109.5 . . ?
C155 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C142 C98 H98A 109.5 . . ?
C142 C98 H98B 109.5 . . ?
C142 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C152 C126 H12C 109.5 . . ?
C152 C126 H12D 109.5 . . ?
C152 C126 H12E 109.5 . . ?
H12C C126 H12D 109.5 . . ?
H12C C126 H12E 109.5 . . ?
H12D C126 H12E 109.5 . . ?
N132 O124 Er1 98.4(8) . . ?
H10A C109 H10B 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
C116 C109 H10A 109.5 . . ?
C116 C109 H10B 109.5 . . ?
C116 C109 H10C 109.5 . . ?
C55 C116 C109 101(2) . . ?
C55 C116 H11A 111.5 . . ?
C55 C116 H11B 111.5 . . ?
C109 C116 H11A 111.5 . . ?
C109 C116 H11B 111.5 . . ?
H11A C116 H11B 109.3 . . ?
N8A O115 Er1 97.6(10) . . ?
N8A O111 Er1 97.8(10) . . ?
C107 O117 H117 109.5 . . ?
O117 C107 H10D 109.5 . . ?
O117 C107 H10E 109.5 . . ?
O117 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
Cl3 C1 H1 112.1 . . ?
Cl3 C1 Cl4 118(4) . . ?
Cl3 C1 Cl5 95(3) . . ?
Cl4 C1 H1 112.1 . . ?
Cl5 C1 H1 112.1 . . ?
Cl5 C1 Cl4 105.6(16) . . ?
Cl5A C1A H1A 106.9 . . ?
Cl3A C1A Cl5A 104.9(15) . . ?
Cl3A C1A H1A 106.9 . . ?
Cl3A C1A Cl4A 125(3) . . ?
Cl4A C1A Cl5A 106(3) . . ?
Cl4A C1A H1A 106.9 . . ?
N1 O1 Er1 95.4(9) . . ?
O1 N1 Er1 58.8(7) . . ?
O1 N1 O89A 115.7(15) . . ?
O60A N1 Er1 175(3) . . ?
O60A N1 O1 120.3(17) . . ?
O60A N1 O89A 120.2(17) . . ?
O89A N1 Er1 59.0(7) . . ?
N1 O89A Er1 95.0(9) . . ?
N8 O2 Er1 95.5(10) . . ?
O115 N8A Er1 57.0(8) . . ?
O111 N8A Er1 57.1(8) . . ?
O111 N8A O115 114.1(15) . . ?
O3 N8A Er1 176.4(19) . . ?
O3 N8A O115 120(2) . . ?
O3 N8A O111 126(2) . . ?
N8 O4 Er1 96.7(10) . . ?
C77 C55A H55C 112.9 . . ?
C77 C55A H55D 112.9 . . ?
C77 C55A C5 94(3) . . ?
H55C C55A H55D 110.3 . . ?
C5 C55A H55C 112.9 . . ?
C5 C55A H55D 112.9 . . ?
C55A C5 H5A 110.3 . . ?
C55A C5 H5B 110.3 . . ?
C55A C5 C6 107(3) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.3 . . ?
C6 C5 H5B 110.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
Er1 O198 2.430(9) . ?
Er1 O217 2.439(8) . ?
Er1 O209 2.414(9) . ?
Er1 O164 2.491(11) . ?
Er1 O89 2.456(9) . ?
Er1 O124 2.443(9) . ?
Er1 O115 2.447(9) . ?
Er1 O111 2.449(9) . ?
Er1 O1 2.439(9) . ?
Er1 O89A 2.444(9) . ?
Er1 O2 2.444(8) . ?
Er1 O4 2.434(9) . ?
Er16 O179 2.442(8) . ?
Er16 O216 2.395(7) . ?
Er16 O204 2.425(9) . ?
Er16 N183 2.539(8) . ?
Er16 O193 2.456(10) . ?
Er16 N184 2.581(10) . ?
Er16 O208 2.432(9) . ?
Er16 O210 2.457(10) . ?
Er16 O181 2.417(9) . ?
Er16 O176 2.446(11) . ?
Er16 N195 2.843(13) . ?
Er16 N186 2.863(15) . ?
O179 C140 1.227(15) . ?
O216 C138 1.243(13) . ?
O204 N195 1.238(13) . ?
O198 C23 1.227(15) . ?
N188 C213 1.314(14) . ?
N188 C182 1.349(14) . ?
N183 C173 1.340(14) . ?
N183 C203 1.318(14) . ?
O193 N131 1.245(16) . ?
O217 C25 1.233(14) . ?
N205 C166 1.418(15) . ?
N205 C12 1.509(15) . ?
N205 C138 1.338(15) . ?
N184 C174 1.319(13) . ?
N184 C168 1.307(14) . ?
N158 C13 1.406(16) . ?
N158 C23 1.351(15) . ?
N158 C232 1.504(15) . ?
N185 C171 1.329(14) . ?
N185 C178 1.328(14) . ?
O208 N195 1.282(15) . ?
N194 C22 1.408(15) . ?
N194 C140 1.368(16) . ?
N194 C77 1.498(15) . ?
O210 N131 1.241(15) . ?
O209 N197 1.246(14) . ?
O212 N131 1.220(15) . ?
N160 C25 1.365(15) . ?
N160 C139 1.438(16) . ?
N160 C227 1.484(17) . ?
C159 H159 0.9400 . ?
C159 C207 1.411(16) . ?
C159 C4 1.379(17) . ?
C167 C170 1.448(16) . ?
C167 C173 1.377(15) . ?
C167 C16 1.399(16) . ?
C174 C192 1.419(16) . ?
C174 C203 1.427(15) . ?
O181 N186 1.281(14) . ?
O176 N186 1.249(15) . ?
C211 C187 1.409(16) . ?
C211 C189 1.456(15) . ?
C211 C22 1.390(15) . ?
C168 C189 1.393(16) . ?
C168 C140 1.474(16) . ?
C213 C171 1.465(15) . ?
C213 C2 1.407(16) . ?
C171 C220 1.414(17) . ?
C201 C182 1.411(16) . ?
C201 C200 1.459(17) . ?
C201 C218 1.364(17) . ?
C182 C25 1.442(18) . ?
C170 C215 1.414(16) . ?
C170 C166 1.393(18) . ?
N195 O172 1.202(14) . ?
O177 N197 1.224(14) . ?
C206 H206 0.9400 . ?
C206 C189 1.409(15) . ?
C206 C192 1.394(15) . ?
C178 C23 1.477(17) . ?
C178 C133 1.387(17) . ?
O162 N186 1.215(16) . ?
C173 C138 1.499(18) . ?
C207 C136 1.403(18) . ?
C207 C142 1.493(18) . ?
C214 H214 0.9400 . ?
C214 C192 1.456(16) . ?
C214 C19 1.344(16) . ?
C187 H187 0.9400 . ?
C187 C163 1.369(16) . ?
C215 H215 0.9400 . ?
C215 C196 1.389(16) . ?
C191 H191 0.9400 . ?
C191 C220 1.401(16) . ?
C191 C133 1.414(16) . ?
C161 C203 1.426(15) . ?
C161 C16 1.419(16) . ?
C161 C19 1.419(16) . ?
C196 C152 1.548(16) . ?
C196 C65 1.372(18) . ?
C163 C134 1.400(16) . ?
C163 C228 1.569(18) . ?
N197 O164 1.214(14) . ?
C200 C139 1.385(19) . ?
C200 C129 1.396(17) . ?
C166 C236 1.406(17) . ?
C218 H218 0.9400 . ?
C218 C2 1.400(16) . ?
C220 C9 1.463(16) . ?
C22 C3 1.363(16) . ?
C2 C235 1.460(17) . ?
C13 C4 1.409(16) . ?
C13 C145 1.375(17) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 C232 1.519(17) . ?
C18 C221 1.506(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 C15 1.510(17) . ?
N8 O141 1.201(10) . ?
N8 O2 1.255(10) . ?
N8 O4 1.232(10) . ?
C16 H16 0.9400 . ?
C3 H3 0.9400 . ?
C3 C134 1.383(17) . ?
C4 C133 1.451(16) . ?
C9 H9 0.9400 . ?
C9 C235 1.338(16) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 C155 1.512(18) . ?
C19 H19 0.9400 . ?
N132 O60 1.198(9) . ?
N132 O89 1.239(10) . ?
N132 O124 1.243(10) . ?
C139 C222 1.410(17) . ?
C129 H129 0.9400 . ?
C129 C225 1.362(16) . ?
C134 H134 0.9400 . ?
C136 H136 0.9400 . ?
C136 C145 1.389(19) . ?
C227 H22A 0.9800 . ?
C227 H22B 0.9800 . ?
C227 C87 1.55(2) . ?
C235 H235 0.9400 . ?
C236 H236 0.9400 . ?
C236 C65 1.369(17) . ?
C228 C148 1.448(19) . ?
C228 C69 1.539(17) . ?
C228 C38 1.539(18) . ?
C225 C88 1.399(19) . ?
C225 C71 1.553(19) . ?
C232 H23A 0.9800 . ?
C232 H23B 0.9800 . ?
C221 H22C 0.9800 . ?
C221 H22D 0.9800 . ?
C221 C80 1.503(18) . ?
C222 H222 0.9400 . ?
C222 C88 1.364(19) . ?
C148 H14A 0.9700 . ?
C148 H14B 0.9700 . ?
C148 H14C 0.9700 . ?
C145 H145 0.9400 . ?
C142 C76 1.523(18) . ?
C142 C53 1.51(2) . ?
C142 C98 1.49(2) . ?
C152 C29 1.483(19) . ?
C152 C27 1.504(18) . ?
C152 C126 1.513(19) . ?
C143 H14D 0.9700 . ?
C143 H14E 0.9700 . ?
C143 H14F 0.9700 . ?
C143 C71 1.53(2) . ?
C155 H15C 0.9800 . ?
C155 H15D 0.9800 . ?
C155 C36 1.51(2) . ?
C88 H88 0.9400 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 C87 1.42(2) . ?
C85 C47 1.58(2) . ?
C65 H65 0.9400 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C71 C67 1.49(2) . ?
C71 C35 1.52(2) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H80C 0.9700 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 H77D 0.9800 . ?
C77 C55 1.531(7) . ?
C77 C55A 1.531(7) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 H76C 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 C116 1.525(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 H98C 0.9700 . ?
C126 H12C 0.9700 . ?
C126 H12D 0.9700 . ?
C126 H12E 0.9700 . ?
C109 H10A 0.9700 . ?
C109 H10B 0.9700 . ?
C109 H10C 0.9700 . ?
C109 C116 1.533(10) . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
O115 N8A 1.248(10) . ?
O111 N8A 1.239(10) . ?
O117 H117 0.8300 . ?
O117 C107 1.417(10) . ?
C107 H10D 0.9700 . ?
C107 H10E 0.9700 . ?
C107 H10F 0.9700 . ?
C1 H1 0.9900 . ?
C1 Cl3 1.775(10) . ?
C1 Cl4 1.779(10) . ?
C1 Cl5 1.776(10) . ?
Cl5A C1A 1.776(10) . ?
C1A H1A 0.9900 . ?
C1A Cl3A 1.772(10) . ?
C1A Cl4A 1.772(10) . ?
O1 N1 1.244(10) . ?
N1 O60A 1.202(10) . ?
N1 O89A 1.250(10) . ?
O3 N8A 1.212(10) . ?
C55A H55C 0.9800 . ?
C55A H55D 0.9800 . ?
C55A C5 1.532(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.532(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
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 O198 C23 N158 168.2(9) . . . . ?
Er1 O198 C23 C178 -14.3(17) . . . . ?
Er1 N188 C213 C171 0.6(14) . . . . ?
Er1 N188 C213 C2 178.0(8) . . . . ?
Er1 N188 C182 C201 -176.7(9) . . . . ?
Er1 N188 C182 C25 0.2(14) . . . . ?
Er1 O217 C25 N160 177.2(9) . . . . ?
Er1 O217 C25 C182 -2.8(17) . . . . ?
Er1 N185 C171 C213 -5.6(15) . . . . ?
Er1 N185 C171 C220 177.1(9) . . . . ?
Er1 N185 C178 C23 4.1(14) . . . . ?
Er1 N185 C178 C133 -174.7(10) . . . . ?
Er1 O209 N197 O177 -177.9(11) . . . . ?
Er1 O209 N197 O164 -0.2(15) . . . . ?
Er1 O115 N8A O111 1(3) . . . . ?
Er1 O115 N8A O3 -177(2) . . . . ?
Er1 O111 N8A O115 -1(3) . . . . ?
Er1 O111 N8A O3 177(2) . . . . ?
Er1 O1 N1 O60A 174(3) . . . . ?
Er1 O1 N1 O89A 16(4) . . . . ?
Er16 O179 C140 N194 -168.9(9) . . . . ?
Er16 O179 C140 C168 13.5(18) . . . . ?
Er16 O216 C138 N205 172.5(9) . . . . ?
Er16 O216 C138 C173 -9.4(17) . . . . ?
Er16 O204 N195 O208 -4.5(12) . . . . ?
Er16 O204 N195 O172 179.8(12) . . . . ?
Er16 N183 C173 C167 176.8(9) . . . . ?
Er16 N183 C173 C138 0.6(13) . . . . ?
Er16 N183 C203 C174 -4.3(14) . . . . ?
Er16 N183 C203 C161 -177.3(8) . . . . ?
Er16 O193 N131 O210 10.2(12) . . . . ?
Er16 O193 N131 O212 -174.3(11) . . . . ?
Er16 N184 C174 C192 -174.4(8) . . . . ?
Er16 N184 C174 C203 8.0(14) . . . . ?
Er16 N184 C168 C189 169.5(10) . . . . ?
Er16 N184 C168 C140 -9.3(14) . . . . ?
Er16 O208 N195 O204 4.5(12) . . . . ?
Er16 O208 N195 O172 -179.8(12) . . . . ?
Er16 O210 N131 O193 -10.2(12) . . . . ?
Er16 O210 N131 O212 174.5(11) . . . . ?
Er16 O181 N186 O176 -2.3(14) . . . . ?
Er16 O181 N186 O162 176.6(13) . . . . ?
Er16 O176 N186 O181 2.3(13) . . . . ?
Er16 O176 N186 O162 -176.6(13) . . . . ?
N188 C213 C171 N185 3.2(16) . . . . ?
N188 C213 C171 C220 -179.4(11) . . . . ?
N188 C213 C2 C218 0.8(18) . . . . ?
N188 C213 C2 C235 178.7(11) . . . . ?
N188 C182 C25 O217 1.6(18) . . . . ?
N188 C182 C25 N160 -178.4(11) . . . . ?
N183 C173 C138 O216 5.3(17) . . . . ?
N183 C173 C138 N205 -176.5(11) . . . . ?
N205 C166 C236 C65 170.8(13) . . . . ?
N205 C12 C15 C155 69.6(13) . . . . ?
N184 C174 C192 C206 5.8(18) . . . . ?
N184 C174 C192 C214 -175.2(11) . . . . ?
N184 C174 C203 N183 -2.6(16) . . . . ?
N184 C174 C203 C161 170.8(10) . . . . ?
N184 C168 C189 C211 -175.7(11) . . . . ?
N184 C168 C189 C206 3.5(19) . . . . ?
N184 C168 C140 O179 -2.1(18) . . . . ?
N184 C168 C140 N194 -179.8(11) . . . . ?
N158 C13 C4 C159 174.3(12) . . . . ?
N158 C13 C4 C133 -0.2(18) . . . . ?
N158 C13 C145 C136 -173.5(13) . . . . ?
N185 C171 C220 C191 -2.8(19) . . . . ?
N185 C171 C220 C9 177.6(12) . . . . ?
N185 C178 C23 O198 6.0(18) . . . . ?
N185 C178 C23 N158 -176.3(11) . . . . ?
N185 C178 C133 C191 -2(2) . . . . ?
N185 C178 C133 C4 176.2(12) . . . . ?
N194 C22 C3 C134 175.2(13) . . . . ?
N194 C77 C55 C116 -162(2) . . . . ?
N194 C77 C55A C5 -173(2) . . . . ?
O209 N197 O164 Er1 0.2(14) . . . . ?
N160 C139 C222 C88 -174.5(13) . . . . ?
N160 C227 C87 C85 -77.8(18) . . . . ?
C159 C207 C136 C145 -2(2) . . . . ?
C159 C207 C142 C76 -166.9(14) . . . . ?
C159 C207 C142 C53 -48.6(18) . . . . ?
C159 C207 C142 C98 71.9(18) . . . . ?
C159 C4 C133 C178 -173.0(13) . . . . ?
C159 C4 C133 C191 5(2) . . . . ?
C167 C170 C215 C196 -175.9(12) . . . . ?
C167 C170 C166 N205 4.8(19) . . . . ?
C167 C170 C166 C236 179.2(12) . . . . ?
C167 C173 C138 O216 -171.1(11) . . . . ?
C167 C173 C138 N205 7.1(18) . . . . ?
C174 N184 C168 C189 -4.3(19) . . . . ?
C174 N184 C168 C140 176.9(11) . . . . ?
C211 C187 C163 C134 -3(2) . . . . ?
C211 C187 C163 C228 175.8(12) . . . . ?
C211 C22 C3 C134 -3(2) . . . . ?
C168 N184 C174 C192 -0.5(18) . . . . ?
C168 N184 C174 C203 -178.1(11) . . . . ?
C213 N188 C182 C201 2.6(18) . . . . ?
C213 N188 C182 C25 179.6(10) . . . . ?
C213 C171 C220 C191 -180.0(11) . . . . ?
C213 C171 C220 C9 0.4(18) . . . . ?
C213 C2 C235 C9 1.5(19) . . . . ?
C171 N185 C178 C23 -177.6(11) . . . . ?
C171 N185 C178 C133 3.5(19) . . . . ?
C171 C213 C2 C218 178.0(11) . . . . ?
C171 C213 C2 C235 -4.1(17) . . . . ?
C171 C220 C9 C235 -3.1(19) . . . . ?
C201 C182 C25 O217 178.5(12) . . . . ?
C201 C182 C25 N160 -1.5(19) . . . . ?
C201 C200 C139 N160 -2(2) . . . . ?
C201 C200 C139 C222 -178.6(12) . . . . ?
C201 C200 C129 C225 176.5(12) . . . . ?
C201 C218 C2 C213 -1.4(18) . . . . ?
C201 C218 C2 C235 -179.2(12) . . . . ?
C182 N188 C213 C171 -178.7(10) . . . . ?
C182 N188 C213 C2 -1.4(17) . . . . ?
C182 C201 C200 C139 1.7(19) . . . . ?
C182 C201 C200 C129 -174.7(12) . . . . ?
C182 C201 C218 C2 2.5(19) . . . . ?
C170 C167 C173 N183 -178.1(11) . . . . ?
C170 C167 C173 C138 -2.2(17) . . . . ?
C170 C167 C16 C161 177.6(11) . . . . ?
C170 C215 C196 C152 173.7(12) . . . . ?
C170 C215 C196 C65 -3(2) . . . . ?
C170 C166 C236 C65 -4(2) . . . . ?
O177 N197 O164 Er1 177.8(13) . . . . ?
C178 N185 C171 C213 176.2(11) . . . . ?
C178 N185 C171 C220 -1.1(18) . . . . ?
C173 N183 C203 C174 173.8(10) . . . . ?
C173 N183 C203 C161 0.8(17) . . . . ?
C173 C167 C170 C215 172.8(11) . . . . ?
C173 C167 C170 C166 -3.6(18) . . . . ?
C173 C167 C16 C161 -3.1(17) . . . . ?
C207 C159 C4 C13 1(2) . . . . ?
C207 C159 C4 C133 175.1(13) . . . . ?
C207 C136 C145 C13 -3(2) . . . . ?
C187 C211 C189 C168 172.3(12) . . . . ?
C187 C211 C189 C206 -6.8(19) . . . . ?
C187 C211 C22 N194 -175.7(11) . . . . ?
C187 C211 C22 C3 2.9(19) . . . . ?
C187 C163 C134 C3 3(2) . . . . ?
C187 C163 C228 C148 52.2(18) . . . . ?
C187 C163 C228 C69 175.3(13) . . . . ?
C187 C163 C228 C38 -68.8(16) . . . . ?
C189 C211 C187 C163 -175.8(12) . . . . ?
C189 C211 C22 N194 0.6(19) . . . . ?
C189 C211 C22 C3 179.1(12) . . . . ?
C189 C168 C140 O179 179.1(12) . . . . ?
C189 C168 C140 N194 1.4(19) . . . . ?
C189 C206 C192 C174 -6.4(18) . . . . ?
C189 C206 C192 C214 174.7(11) . . . . ?
C215 C170 C166 N205 -171.7(12) . . . . ?
C215 C170 C166 C236 2.7(19) . . . . ?
C215 C196 C152 C29 -24.4(19) . . . . ?
C215 C196 C152 C27 -146.9(14) . . . . ?
C215 C196 C152 C126 96.0(17) . . . . ?
C215 C196 C65 C236 2(2) . . . . ?
C191 C220 C9 C235 177.4(13) . . . . ?
C192 C174 C203 N183 179.8(10) . . . . ?
C192 C174 C203 C161 -6.8(17) . . . . ?
C192 C206 C189 C211 -178.8(11) . . . . ?
C192 C206 C189 C168 2.1(17) . . . . ?
C192 C214 C19 C161 -2.9(19) . . . . ?
C200 C201 C182 N188 176.7(11) . . . . ?
C200 C201 C182 C25 0.1(19) . . . . ?
C200 C201 C218 C2 -177.4(12) . . . . ?
C200 C139 C222 C88 2(2) . . . . ?
C200 C129 C225 C88 2(2) . . . . ?
C200 C129 C225 C71 -174.3(13) . . . . ?
C166 N205 C12 C15 82.3(14) . . . . ?
C166 N205 C138 O216 172.0(12) . . . . ?
C166 N205 C138 C173 -6.0(18) . . . . ?
C166 C170 C215 C196 0(2) . . . . ?
C166 C236 C65 C196 1(2) . . . . ?
C203 N183 C173 C167 -1.4(17) . . . . ?
C203 N183 C173 C138 -177.6(10) . . . . ?
C203 C174 C192 C206 -176.6(11) . . . . ?
C203 C174 C192 C214 2.4(17) . . . . ?
C203 C161 C16 C167 2.6(16) . . . . ?
C203 C161 C19 C214 -1.7(18) . . . . ?
C218 C201 C182 N188 -3.3(19) . . . . ?
C218 C201 C182 C25 -179.8(12) . . . . ?
C218 C201 C200 C139 -178.4(13) . . . . ?
C218 C201 C200 C129 5(2) . . . . ?
C218 C2 C235 C9 179.2(12) . . . . ?
C220 C191 C133 C178 -2.3(19) . . . . ?
C220 C191 C133 C4 179.8(12) . . . . ?
C220 C9 C235 C2 2(2) . . . . ?
C22 N194 C140 O179 177.3(12) . . . . ?
C22 N194 C140 C168 -5.0(18) . . . . ?
C22 N194 C77 C55 -87.1(16) . . . . ?
C22 N194 C77 C55A -87.1(16) . . . . ?
C22 C211 C187 C163 0(2) . . . . ?
C22 C211 C189 C168 -3.9(18) . . . . ?
C22 C211 C189 C206 177.0(12) . . . . ?
C22 C3 C134 C163 0(2) . . . . ?
C2 C213 C171 N185 -174.3(11) . . . . ?
C2 C213 C171 C220 3.1(17) . . . . ?
C13 N158 C23 O198 176.1(12) . . . . ?
C13 N158 C23 C178 -1.5(18) . . . . ?
C13 N158 C232 C18 -85.3(14) . . . . ?
C13 C4 C133 C178 1.3(18) . . . . ?
C13 C4 C133 C191 179.2(12) . . . . ?
C23 N158 C13 C4 0.4(19) . . . . ?
C23 N158 C13 C145 179.8(12) . . . . ?
C23 N158 C232 C18 96.4(14) . . . . ?
C23 C178 C133 C191 179.4(12) . . . . ?
C23 C178 C133 C4 -3(2) . . . . ?
C25 N160 C139 C200 1(2) . . . . ?
C25 N160 C139 C222 177.1(13) . . . . ?
C25 N160 C227 C87 105.2(14) . . . . ?
C12 N205 C166 C170 174.6(11) . . . . ?
C12 N205 C166 C236 0.3(19) . . . . ?
C12 N205 C138 O216 -2.4(19) . . . . ?
C12 N205 C138 C173 179.5(10) . . . . ?
C12 C15 C155 C36 177.9(12) . . . . ?
C16 C167 C170 C215 -7.9(19) . . . . ?
C16 C167 C170 C166 175.7(12) . . . . ?
C16 C167 C173 N183 2.5(18) . . . . ?
C16 C167 C173 C138 178.4(11) . . . . ?
C16 C161 C203 N183 -1.4(17) . . . . ?
C16 C161 C203 C174 -174.2(10) . . . . ?
C16 C161 C19 C214 179.1(12) . . . . ?
C4 C159 C207 C136 2(2) . . . . ?
C4 C159 C207 C142 -167.3(13) . . . . ?
C4 C13 C145 C136 6(2) . . . . ?
C19 C214 C192 C174 2.6(18) . . . . ?
C19 C214 C192 C206 -178.5(12) . . . . ?
C19 C161 C203 N183 179.3(11) . . . . ?
C19 C161 C203 C174 6.5(17) . . . . ?
C19 C161 C16 C167 -178.2(11) . . . . ?
O141 N8 O2 Er1 158(3) . . . . ?
O141 N8 O4 Er1 -155(3) . . . . ?
C140 N194 C22 C211 4.2(19) . . . . ?
C140 N194 C22 C3 -174.3(13) . . . . ?
C140 N194 C77 C55 86.5(15) . . . . ?
C140 N194 C77 C55A 86.5(15) . . . . ?
C140 C168 C189 C211 3.0(18) . . . . ?
C140 C168 C189 C206 -177.8(11) . . . . ?
C133 C178 C23 O198 -175.1(13) . . . . ?
C133 C178 C23 N158 2.6(19) . . . . ?
C133 C191 C220 C171 4.4(19) . . . . ?
C133 C191 C220 C9 -176.1(12) . . . . ?
C139 N160 C25 O217 -178.9(12) . . . . ?
C139 N160 C25 C182 1.1(18) . . . . ?
C139 N160 C227 C87 -80.0(16) . . . . ?
C139 C200 C129 C225 0(2) . . . . ?
C139 C222 C88 C225 0(2) . . . . ?
C129 C200 C139 N160 174.3(12) . . . . ?
C129 C200 C139 C222 -2(2) . . . . ?
C129 C225 C88 C222 -2(2) . . . . ?
C129 C225 C71 C143 56.9(18) . . . . ?
C129 C225 C71 C67 -60(2) . . . . ?
C129 C225 C71 C35 178.4(15) . . . . ?
C138 N205 C166 C170 0.3(19) . . . . ?
C138 N205 C166 C236 -174.0(13) . . . . ?
C138 N205 C12 C15 -103.1(13) . . . . ?
C134 C163 C228 C148 -128.7(14) . . . . ?
C134 C163 C228 C69 -6(2) . . . . ?
C134 C163 C228 C38 110.3(15) . . . . ?
C136 C207 C142 C76 25(2) . . . . ?
C136 C207 C142 C53 143.3(15) . . . . ?
C136 C207 C142 C98 -96.3(17) . . . . ?
C227 N160 C25 O217 -4(2) . . . . ?
C227 N160 C25 C182 175.7(12) . . . . ?
C227 N160 C139 C200 -173.9(13) . . . . ?
C227 N160 C139 C222 2(2) . . . . ?
C228 C163 C134 C3 -176.3(13) . . . . ?
C232 N158 C13 C4 -177.7(11) . . . . ?
C232 N158 C13 C145 1.7(18) . . . . ?
C232 N158 C23 O198 -5.7(19) . . . . ?
C232 N158 C23 C178 176.7(11) . . . . ?
C232 C18 C221 C80 172.7(12) . . . . ?
C221 C18 C232 N158 174.9(11) . . . . ?
C145 C13 C4 C159 -5(2) . . . . ?
C145 C13 C4 C133 -179.6(12) . . . . ?
C142 C207 C136 C145 167.5(15) . . . . ?
C152 C196 C65 C236 -174.6(13) . . . . ?
C88 C225 C71 C143 -119.2(17) . . . . ?
C88 C225 C71 C67 123.6(17) . . . . ?
C88 C225 C71 C35 2(2) . . . . ?
O60 N132 O89 Er1 175(2) . . . . ?
O60 N132 O124 Er1 -175(2) . . . . ?
C65 C196 C152 C29 152.0(15) . . . . ?
C65 C196 C152 C27 29(2) . . . . ?
C65 C196 C152 C126 -87.7(17) . . . . ?
C71 C225 C88 C222 174.1(14) . . . . ?
O89 N132 O124 Er1 3(2) . . . . ?
C77 N194 C22 C211 177.3(12) . . . . ?
C77 N194 C22 C3 -1.2(19) . . . . ?
C77 N194 C140 O179 3.8(19) . . . . ?
C77 N194 C140 C168 -178.6(11) . . . . ?
C77 C55 C116 C109 54(4) . . . . ?
C77 C55A C5 C6 128(5) . . . . ?
C47 C85 C87 C227 -172.3(14) . . . . ?
O124 N132 O89 Er1 -2(2) . . . . ?
O1 N1 O89A Er1 -16(4) . . . . ?
O60A N1 O89A Er1 -174(3) . . . . ?
O2 N8 O4 Er1 0(3) . . . . ?
O4 N8 O2 Er1 0(3) . . . . ?
