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#$Date: 2025-07-06 20:07:31 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/79/7717977.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_7717977
loop_
_publ_author_name
'Singh, Vaibhav'
'Urunikulavan, Vajeeha'
'Bar, Arun Kumar'
_publ_section_title
;
 An insight into the route from CO₂ fixation to
 CO₃²⁻-bridged dinuclear lanthanide(III) complexes
 featuring inner coordination post-synthetic modification.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4566
_journal_page_last               4576
_journal_paper_doi               10.1039/d4dt03050h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C66 H57 Er2 N10 O9 P'
_chemical_formula_sum            'C66 H57 Er2 N10 O9 P'
_chemical_formula_weight         1499.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-08-20 deposited with the CCDC.	2025-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                96.120(2)
_cell_angle_beta                 103.752(2)
_cell_angle_gamma                106.503(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4588(7)
_cell_length_b                   15.5778(8)
_cell_length_c                   16.9491(9)
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.39
_cell_volume                     3009.5(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            95368
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         1.776
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.864
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1620 before and 0.0533 after correction.
The Ratio of minimum to maximum transmission is 0.9014.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       plate
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         12324
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0171
_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)+(0.0180P)²+0.5781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11157
_reflns_number_total             12324
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03050h2.cif
_cod_data_source_block           mo_vs259_rep01_0m
_cod_depositor_comments
'Adding full bibliography for 7717973--7717980.cif.'
_cod_database_code               7717977
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.825
_shelx_estimated_absorpt_t_min   0.763
_olex2_refinement_description
;
1. Restrained distances
 O8-H8
 0.87 with sigma of 0.01
 C66-H8
 1.914908 with sigma of 0.02
 Er1-H8
 2.929733 with sigma of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C29(H29), C12(H12), C5(H5), C28(H28), C4(H4), C23(H23), C19(H19),
 C61(H61), C40(H40), C16(H16), C62(H62), C6(H6), C22(H22), C36(H36), C20(H20),
 C53(H53), C37(H37), C38(H38), C14(H14), C43(H43), C13(H13), C52(H52), C47(H47),
  C65(H65), C63(H63), C15(H15), C49(H49), C21(H21), C45(H45), C51(H51),
 C46(H46), C64(H64), C39(H39), C55(H55), C50(H50), C56(H56), C44(H44), C57(H57),
  C59(H59), C58(H58)
2.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C66(H66A,H66B,H66C),
 C25(H25A,H25B,H25C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.73212(2) 0.09890(2) 0.51948(2) 0.00987(3) Uani 1 1 d D . . . .
Er2 Er 0.77784(2) 0.26915(2) 0.30531(2) 0.01035(3) Uani 1 1 d . . . . .
P1 P 0.69824(4) 0.38982(3) 0.13089(3) 0.01339(10) Uani 1 1 d . . . . .
O1 O 0.58434(11) 0.02095(9) 0.40174(8) 0.0140(3) Uani 1 1 d . . . . .
O4 O 0.91120(11) 0.19627(9) 0.52002(8) 0.0141(3) Uani 1 1 d . . . . .
O5 O 0.93670(11) 0.27243(9) 0.41604(8) 0.0152(3) Uani 1 1 d . . . . .
O7 O 0.58370(12) 0.23793(9) 0.29700(8) 0.0146(3) Uani 1 1 d . . . . .
O2 O 0.65156(12) 0.19927(9) 0.56468(8) 0.0160(3) Uani 1 1 d . . . . .
O6 O 0.76345(12) 0.14061(9) 0.22227(9) 0.0163(3) Uani 1 1 d . . . . .
O9 O 0.71528(12) 0.32382(9) 0.18692(8) 0.0149(3) Uani 1 1 d . . . . .
O3 O 0.76139(11) 0.18720(9) 0.41532(8) 0.0156(3) Uani 1 1 d . . . . .
O8 O 0.61573(12) -0.01089(9) 0.57403(9) 0.0154(3) Uani 1 1 d D . . . .
H8 H 0.5539(13) -0.0049(11) 0.5861(14) 0.023 Uiso 1 1 d D U . . .
N1 N 0.68998(14) -0.06880(11) 0.36386(10) 0.0145(3) Uani 1 1 d . . . . .
N5 N 0.76073(14) 0.22521(10) 0.70159(10) 0.0139(3) Uani 1 1 d . . . . .
N9 N 0.72849(14) 0.39288(11) 0.37386(10) 0.0138(3) Uani 1 1 d . . . . .
N2 N 0.75991(14) -0.03224(10) 0.44428(10) 0.0131(3) Uani 1 1 d . . . . .
N8 N 0.92580(14) 0.42086(10) 0.33708(10) 0.0123(3) Uani 1 1 d . . . . .
N4 N 0.80522(14) 0.16116(10) 0.66942(10) 0.0125(3) Uani 1 1 d . . . . .
N7 N 0.93630(14) 0.28272(10) 0.24046(10) 0.0128(3) Uani 1 1 d . . . . .
C24 C 0.87421(16) 0.22012(12) 0.45182(11) 0.0115(4) Uani 1 1 d . . . . .
N10 N 0.61483(14) 0.37751(11) 0.37870(10) 0.0152(3) Uani 1 1 d . . . . .
C17 C 0.60396(17) -0.03462(12) 0.34848(12) 0.0133(4) Uani 1 1 d . . . . .
N6 N 0.92821(14) 0.20974(11) 0.18201(10) 0.0150(3) Uani 1 1 d . . . . .
C30 C 1.01056(18) 0.56828(13) 0.42394(12) 0.0172(4) Uani 1 1 d . . . . .
H30 H 1.003639 0.615170 0.461167 0.021 Uiso 1 1 calc R U . . .
N3 N 0.86947(14) 0.03253(10) 0.60089(10) 0.0123(3) Uani 1 1 d . . . . .
C29 C 1.11328(18) 0.57848(14) 0.40230(13) 0.0191(4) Uani 1 1 d . . . . .
H29 H 1.178546 0.631780 0.426131 0.023 Uiso 1 1 calc R U . . .
C10 C 0.68345(16) 0.23975(12) 0.64067(12) 0.0135(4) Uani 1 1 d . . . . .
C31 C 0.91759(17) 0.48812(12) 0.39020(12) 0.0138(4) Uani 1 1 d . . . . .
C11 C 0.63327(17) 0.31260(12) 0.66067(13) 0.0149(4) Uani 1 1 d . . . . .
C32 C 0.80309(17) 0.47236(12) 0.40712(12) 0.0138(4) Uani 1 1 d . . . . .
C33 C 0.77715(19) 0.54633(13) 0.45549(13) 0.0203(4) Uani 1 1 d . . . . .
H33A H 0.746043 0.582654 0.417897 0.030 Uiso 1 1 calc R U . . .
H33B H 0.848969 0.585629 0.496465 0.030 Uiso 1 1 calc R U . . .
H33C H 0.719445 0.519143 0.483786 0.030 Uiso 1 1 calc R U . . .
C18 C 0.52388(17) -0.06136(13) 0.26295(12) 0.0157(4) Uani 1 1 d . . . . .
C27 C 1.02443(17) 0.43201(13) 0.31425(12) 0.0143(4) Uani 1 1 d . . . . .
C12 C 0.64914(18) 0.35202(13) 0.74257(13) 0.0186(4) Uani 1 1 d . . . . .
H12 H 0.687882 0.329511 0.786998 0.022 Uiso 1 1 calc R U . . .
C5 C 1.05466(18) -0.01859(13) 0.68405(13) 0.0172(4) Uani 1 1 d . . . . .
H5 H 1.121201 -0.033264 0.711455 0.021 Uiso 1 1 calc R U . . .
C8 C 0.87544(17) 0.13269(12) 0.72041(12) 0.0138(4) Uani 1 1 d . . . . .
C28 C 1.12061(18) 0.51065(13) 0.34573(12) 0.0173(4) Uani 1 1 d . . . . .
H28 H 1.189570 0.517617 0.328842 0.021 Uiso 1 1 calc R U . . .
C3 C 0.90212(16) -0.03216(12) 0.56273(12) 0.0126(4) Uani 1 1 d . . . . .
C34 C 0.54905(17) 0.29514(13) 0.33503(12) 0.0135(4) Uani 1 1 d . . . . .
C4 C 0.99456(17) -0.05910(13) 0.60270(12) 0.0155(4) Uani 1 1 d . . . . .
H4 H 1.016271 -0.104701 0.574619 0.019 Uiso 1 1 calc R U . . .
C23 C 0.50580(18) -0.14410(13) 0.21330(13) 0.0202(4) Uani 1 1 d . . . . .
H23 H 0.543188 -0.185631 0.234172 0.024 Uiso 1 1 calc R U . . .
C19 C 0.4699(2) -0.00081(15) 0.23184(14) 0.0254(5) Uani 1 1 d . . . . .
H19 H 0.480929 0.055329 0.265865 0.031 Uiso 1 1 calc R U . . .
C61 C 0.88163(18) 0.54966(13) 0.19729(12) 0.0177(4) Uani 1 1 d . . . . .
H61 H 0.925917 0.518695 0.174286 0.021 Uiso 1 1 calc R U . . .
C40 C 0.34324(18) 0.19831(14) 0.26680(13) 0.0195(4) Uani 1 1 d . . . . .
H40 H 0.370782 0.166719 0.229053 0.023 Uiso 1 1 calc R U . . .
C16 C 0.57485(18) 0.34572(14) 0.59636(13) 0.0198(4) Uani 1 1 d . . . . .
H16 H 0.562140 0.318464 0.540637 0.024 Uiso 1 1 calc R U . . .
C1 C 0.83802(19) -0.15980(14) 0.43407(13) 0.0204(4) Uani 1 1 d . . . . .
H1A H 0.795823 -0.211320 0.455228 0.031 Uiso 1 1 calc R U . . .
H1B H 0.919957 -0.156816 0.444746 0.031 Uiso 1 1 calc R U . . .
H1C H 0.802983 -0.167991 0.374406 0.031 Uiso 1 1 calc R U . . .
C42 C 0.80853(18) 0.05828(13) 0.11461(12) 0.0168(4) Uani 1 1 d . . . . .
C7 C 0.92281(16) 0.06759(12) 0.68174(12) 0.0130(4) Uani 1 1 d . . . . .
C62 C 0.9362(2) 0.63698(14) 0.24374(13) 0.0215(4) Uani 1 1 d . . . . .
H62 H 1.017399 0.665697 0.252593 0.026 Uiso 1 1 calc R U . . .
C48 C 0.76820(18) 0.38149(13) 0.05055(12) 0.0158(4) Uani 1 1 d . . . . .
C26 C 1.02327(17) 0.35649(13) 0.25258(12) 0.0140(4) Uani 1 1 d . . . . .
C6 C 1.01670(17) 0.04361(13) 0.72507(12) 0.0161(4) Uani 1 1 d . . . . .
H6 H 1.054034 0.069535 0.781825 0.019 Uiso 1 1 calc R U . . .
C22 C 0.4329(2) -0.16576(15) 0.13312(14) 0.0263(5) Uani 1 1 d . . . . .
H22 H 0.418760 -0.222927 0.099585 0.032 Uiso 1 1 calc R U . . .
C36 C 0.37996(18) 0.31649(14) 0.38272(13) 0.0195(4) Uani 1 1 d . . . . .
H36 H 0.432253 0.366838 0.423833 0.023 Uiso 1 1 calc R U . . .
C20 C 0.3998(2) -0.02220(17) 0.15118(15) 0.0342(6) Uani 1 1 d . . . . .
H20 H 0.364384 0.020065 0.129491 0.041 Uiso 1 1 calc R U . . .
C9 C 0.9072(2) 0.15809(15) 0.81282(12) 0.0217(5) Uani 1 1 d . . . . .
H9A H 0.987439 0.199882 0.833565 0.033 Uiso 1 1 calc R U . . .
H9B H 0.901152 0.103010 0.836868 0.033 Uiso 1 1 calc R U . . .
H9C H 0.853917 0.187961 0.828382 0.033 Uiso 1 1 calc R U . . .
C53 C 0.81288(18) 0.30991(14) 0.04208(13) 0.0195(4) Uani 1 1 d . . . . .
H53 H 0.801239 0.264918 0.075652 0.023 Uiso 1 1 calc R U . . .
C37 C 0.26166(19) 0.28865(15) 0.37715(14) 0.0239(5) Uani 1 1 d . . . . .
H37 H 0.233727 0.319252 0.415319 0.029 Uiso 1 1 calc R U . . .
C2 C 0.83086(16) -0.07330(12) 0.47650(12) 0.0133(4) Uani 1 1 d . . . . .
C35 C 0.42203(17) 0.27073(13) 0.32812(12) 0.0153(4) Uani 1 1 d . . . . .
C38 C 0.18431(19) 0.21673(15) 0.31645(15) 0.0256(5) Uani 1 1 d . . . . .
H38 H 0.103560 0.197906 0.313014 0.031 Uiso 1 1 calc R U . . .
C14 C 0.55192(19) 0.45807(14) 0.69456(14) 0.0230(5) Uani 1 1 d . . . . .
H14 H 0.525111 0.508069 0.706030 0.028 Uiso 1 1 calc R U . . .
C60 C 0.76217(18) 0.50668(13) 0.18393(12) 0.0159(4) Uani 1 1 d . . . . .
C41 C 0.83407(17) 0.14137(13) 0.17803(12) 0.0148(4) Uani 1 1 d . . . . .
C43 C 0.7142(2) -0.01719(15) 0.10844(15) 0.0290(5) Uani 1 1 d . . . . .
H43 H 0.666582 -0.016202 0.144541 0.035 Uiso 1 1 calc R U . . .
C66 C 0.59890(18) -0.10682(13) 0.55849(14) 0.0201(4) Uani 1 1 d D . . . .
H66A H 0.577120 -0.129138 0.498752 0.030 Uiso 1 1 calc R U . . .
H66B H 0.536640 -0.138972 0.581077 0.030 Uiso 1 1 calc R U . . .
H66C H 0.671433 -0.117879 0.585027 0.030 Uiso 1 1 calc R U . . .
C13 C 0.60781(19) 0.42440(14) 0.75853(14) 0.0224(5) Uani 1 1 d . . . . .
H13 H 0.618220 0.450899 0.814083 0.027 Uiso 1 1 calc R U . . .
C52 C 0.8747(2) 0.30417(16) -0.01563(14) 0.0256(5) Uani 1 1 d . . . . .
H52 H 0.905966 0.255588 -0.021131 0.031 Uiso 1 1 calc R U . . .
C25 C 1.11424(19) 0.36964(14) 0.20761(13) 0.0208(4) Uani 1 1 d . . . . .
H25A H 1.190798 0.381797 0.247088 0.031 Uiso 1 1 calc R U . . .
H25B H 1.114862 0.421359 0.179279 0.031 Uiso 1 1 calc R U . . .
H25C H 1.096886 0.314408 0.166871 0.031 Uiso 1 1 calc R U . . .
C47 C 0.8779(2) 0.05558(15) 0.06153(14) 0.0252(5) Uani 1 1 d . . . . .
H47 H 0.943949 0.106758 0.066029 0.030 Uiso 1 1 calc R U . . .
C65 C 0.69780(19) 0.55316(14) 0.21741(13) 0.0201(4) Uani 1 1 d . . . . .
H65 H 0.616521 0.524873 0.208592 0.024 Uiso 1 1 calc R U . . .
C63 C 0.8713(2) 0.68201(14) 0.27715(14) 0.0258(5) Uani 1 1 d . . . . .
H63 H 0.908315 0.741552 0.309529 0.031 Uiso 1 1 calc R U . . .
C15 C 0.53513(19) 0.41846(14) 0.61341(14) 0.0237(5) Uani 1 1 d . . . . .
H15 H 0.496232 0.441229 0.569249 0.028 Uiso 1 1 calc R U . . .
C49 C 0.7859(2) 0.44746(14) 0.00097(14) 0.0247(5) Uani 1 1 d . . . . .
H49 H 0.756134 0.496884 0.006771 0.030 Uiso 1 1 calc R U . . .
C21 C 0.3810(2) -0.10460(17) 0.10199(15) 0.0325(6) Uani 1 1 d . . . . .
H21 H 0.332283 -0.119143 0.046749 0.039 Uiso 1 1 calc R U . . .
C45 C 0.7565(2) -0.09619(16) -0.00351(15) 0.0329(6) Uani 1 1 d . . . . .
H45 H 0.738072 -0.148978 -0.044274 0.040 Uiso 1 1 calc R U . . .
C51 C 0.8906(2) 0.36904(16) -0.06479(14) 0.0302(5) Uani 1 1 d . . . . .
H51 H 0.932011 0.364517 -0.104599 0.036 Uiso 1 1 calc R U . . .
C46 C 0.8510(2) -0.02135(16) 0.00238(14) 0.0294(5) Uani 1 1 d . . . . .
H46 H 0.897826 -0.022591 -0.034283 0.035 Uiso 1 1 calc R U . . .
C54 C 0.54517(18) 0.37106(13) 0.08624(13) 0.0170(4) Uani 1 1 d . . . . .
C64 C 0.7524(2) 0.64052(14) 0.26351(14) 0.0252(5) Uani 1 1 d . . . . .
H64 H 0.708231 0.672158 0.285879 0.030 Uiso 1 1 calc R U . . .
C39 C 0.22490(19) 0.17226(15) 0.26073(14) 0.0241(5) Uani 1 1 d . . . . .
H39 H 0.171656 0.123754 0.218193 0.029 Uiso 1 1 calc R U . . .
C55 C 0.47292(19) 0.35050(15) 0.13774(14) 0.0231(5) Uani 1 1 d . . . . .
H55 H 0.504904 0.344794 0.192935 0.028 Uiso 1 1 calc R U . . .
C50 C 0.8468(2) 0.44055(16) -0.05666(14) 0.0314(6) Uani 1 1 d . . . . .
H50 H 0.858512 0.485103 -0.090645 0.038 Uiso 1 1 calc R U . . .
C56 C 0.3545(2) 0.33829(15) 0.10891(15) 0.0278(5) Uani 1 1 d . . . . .
H56 H 0.306185 0.325994 0.144772 0.033 Uiso 1 1 calc R U . . .
C44 C 0.6889(2) -0.09456(16) 0.04948(17) 0.0386(6) Uani 1 1 d . . . . .
H44 H 0.624441 -0.146656 0.045810 0.046 Uiso 1 1 calc R U . . .
C57 C 0.3075(2) 0.34402(15) 0.02840(16) 0.0312(6) Uani 1 1 d . . . . .
H57 H 0.226378 0.335267 0.008541 0.037 Uiso 1 1 calc R U . . .
C59 C 0.4966(2) 0.37673(15) 0.00498(14) 0.0265(5) Uani 1 1 d . . . . .
H59 H 0.544716 0.390345 -0.030884 0.032 Uiso 1 1 calc R U . . .
C58 C 0.3778(2) 0.36251(16) -0.02376(16) 0.0338(6) Uani 1 1 d . . . . .
H58 H 0.344632 0.365488 -0.079582 0.041 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O1 Er1 O4 124.51(5) . . ?
O1 Er1 O3 74.25(5) . . ?
O1 Er1 O8 79.51(5) . . ?
O1 Er1 N2 64.28(5) . . ?
O1 Er1 N4 151.96(5) . . ?
O1 Er1 C24 99.77(5) . . ?
O1 Er1 N3 124.54(5) . . ?
O4 Er1 O3 56.08(4) . . ?
O4 Er1 O8 151.62(5) . . ?
O4 Er1 N2 93.13(5) . . ?
O4 Er1 N4 82.38(5) . . ?
O4 Er1 C24 27.49(5) . . ?
O4 Er1 N3 77.62(5) . . ?
O2 Er1 O1 99.09(5) . . ?
O2 Er1 O4 100.54(5) . . ?
O2 Er1 O3 86.18(5) . . ?
O2 Er1 O8 88.73(5) . . ?
O2 Er1 N2 162.80(5) . . ?
O2 Er1 N4 64.82(5) . . ?
O2 Er1 C24 94.75(5) . . ?
O2 Er1 N3 128.65(5) . . ?
O3 Er1 N2 92.94(5) . . ?
O3 Er1 N4 124.15(5) . . ?
O3 Er1 C24 28.61(5) . . ?
O3 Er1 N3 127.67(5) . . ?
O8 Er1 O3 152.09(5) . . ?
O8 Er1 N2 84.03(5) . . ?
O8 Er1 N4 77.42(5) . . ?
O8 Er1 C24 176.53(5) . . ?
O8 Er1 N3 75.72(5) . . ?
N2 Er1 N4 128.04(5) . . ?
N2 Er1 C24 92.60(5) . . ?
N2 Er1 N3 64.40(5) . . ?
N4 Er1 C24 104.18(5) . . ?
N3 Er1 N4 64.09(5) . . ?
N3 Er1 C24 102.11(5) . . ?
O5 Er2 O3 55.35(4) . . ?
O5 Er2 N9 96.72(5) . . ?
O5 Er2 N8 71.24(5) . . ?
O5 Er2 N7 76.95(5) . . ?
O5 Er2 C24 27.09(5) . . ?
O7 Er2 O5 130.49(5) . . ?
O7 Er2 O9 79.58(5) . . ?
O7 Er2 O3 78.49(5) . . ?
O7 Er2 N9 65.09(5) . . ?
O7 Er2 N8 126.66(5) . . ?
O7 Er2 N7 151.27(5) . . ?
O7 Er2 C24 105.08(5) . . ?
O6 Er2 O5 98.83(5) . . ?
O6 Er2 O7 97.92(5) . . ?
O6 Er2 O9 87.68(5) . . ?
O6 Er2 O3 89.95(5) . . ?
O6 Er2 N9 162.16(5) . . ?
O6 Er2 N8 129.62(5) . . ?
O6 Er2 N7 65.25(5) . . ?
O6 Er2 C24 95.62(5) . . ?
O9 Er2 O5 147.14(5) . . ?
O9 Er2 O3 157.40(4) . . ?
O9 Er2 N9 83.98(5) . . ?
O9 Er2 N8 79.80(5) . . ?
O9 Er2 N7 76.75(5) . . ?
O9 Er2 C24 173.80(5) . . ?
O3 Er2 N9 91.72(5) . . ?
O3 Er2 N8 118.18(5) . . ?
O3 Er2 N7 122.25(5) . . ?
O3 Er2 C24 28.27(5) . . ?
N9 Er2 N8 64.22(5) . . ?
N9 Er2 N7 127.37(5) . . ?
N9 Er2 C24 94.23(5) . . ?
N8 Er2 C24 94.07(5) . . ?
N7 Er2 N8 64.39(5) . . ?
N7 Er2 C24 99.84(5) . . ?
O9 P1 C48 111.32(9) . . ?
O9 P1 C60 112.63(9) . . ?
O9 P1 C54 110.56(9) . . ?
C48 P1 C60 105.05(9) . . ?
C48 P1 C54 109.98(10) . . ?
C60 P1 C54 107.09(9) . . ?
C17 O1 Er1 119.10(12) . . ?
C24 O4 Er1 95.62(11) . . ?
C24 O5 Er2 94.72(11) . . ?
C34 O7 Er2 120.32(12) . . ?
C10 O2 Er1 122.36(12) . . ?
C41 O6 Er2 120.70(12) . . ?
P1 O9 Er2 159.96(8) . . ?
Er1 O3 Er2 176.08(6) . . ?
C24 O3 Er1 91.20(11) . . ?
C24 O3 Er2 92.55(11) . . ?
Er1 O8 H8 122.2(11) . . ?
C66 O8 Er1 125.69(11) . . ?
C66 O8 H8 106.5(11) . . ?
C17 N1 N2 109.37(15) . . ?
C10 N5 N4 108.71(15) . . ?
N10 N9 Er2 119.09(11) . . ?
C32 N9 Er2 123.36(13) . . ?
C32 N9 N10 117.55(16) . . ?
N1 N2 Er1 118.57(11) . . ?
C2 N2 Er1 123.76(13) . . ?
C2 N2 N1 117.52(15) . . ?
C31 N8 Er2 119.27(12) . . ?
C27 N8 Er2 119.93(12) . . ?
C27 N8 C31 119.66(16) . . ?
N5 N4 Er1 118.33(11) . . ?
C8 N4 Er1 123.50(12) . . ?
C8 N4 N5 117.95(16) . . ?
N6 N7 Er2 118.45(11) . . ?
C26 N7 Er2 123.84(12) . . ?
C26 N7 N6 117.49(16) . . ?
Er1 C24 Er2 119.35(7) . . ?
O4 C24 Er1 56.89(9) . . ?
O4 C24 Er2 175.84(14) . . ?
O4 C24 O3 117.00(17) . . ?
O5 C24 Er1 176.20(13) . . ?
O5 C24 Er2 58.19(10) . . ?
O5 C24 O4 125.66(17) . . ?
O5 C24 O3 117.34(17) . . ?
O3 C24 Er1 60.18(9) . . ?
O3 C24 Er2 59.18(9) . . ?
C34 N10 N9 108.68(15) . . ?
O1 C17 N1 124.99(18) . . ?
O1 C17 C18 117.94(17) . . ?
N1 C17 C18 117.07(16) . . ?
C41 N6 N7 108.64(15) . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.87(18) . . ?
C31 C30 H30 120.6 . . ?
C3 N3 Er1 119.96(13) . . ?
C3 N3 C7 119.10(16) . . ?
C7 N3 Er1 120.49(12) . . ?
C30 C29 H29 120.1 . . ?
C30 C29 C28 119.82(18) . . ?
C28 C29 H29 120.1 . . ?
O2 C10 N5 125.70(17) . . ?
O2 C10 C11 116.97(17) . . ?
N5 C10 C11 117.25(17) . . ?
N8 C31 C30 121.37(18) . . ?
N8 C31 C32 115.77(16) . . ?
C30 C31 C32 122.82(17) . . ?
C12 C11 C10 121.50(18) . . ?
C16 C11 C10 119.06(18) . . ?
C16 C11 C12 119.34(18) . . ?
N9 C32 C31 114.69(16) . . ?
N9 C32 C33 124.12(18) . . ?
C31 C32 C33 121.11(17) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 C18 C17 121.30(19) . . ?
C19 C18 C17 118.87(18) . . ?
C19 C18 C23 119.8(2) . . ?
N8 C27 C28 121.76(18) . . ?
N8 C27 C26 115.82(16) . . ?
C28 C27 C26 122.41(18) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.25(19) . . ?
C6 C5 H5 120.4 . . ?
N4 C8 C7 115.00(17) . . ?
N4 C8 C9 125.04(17) . . ?
C7 C8 C9 119.92(17) . . ?
C29 C28 C27 118.46(19) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
N3 C3 C4 121.83(17) . . ?
N3 C3 C2 115.29(16) . . ?
C4 C3 C2 122.87(16) . . ?
O7 C34 N10 126.41(18) . . ?
O7 C34 C35 117.95(17) . . ?
N10 C34 C35 115.60(16) . . ?
C5 C4 C3 119.04(17) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C18 C23 H23 120.1 . . ?
C22 C23 C18 119.7(2) . . ?
C22 C23 H23 120.1 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.0 . . ?
C62 C61 H61 119.6 . . ?
C62 C61 C60 120.76(19) . . ?
C60 C61 H61 119.6 . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C35 120.4(2) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.23(19) . . ?
C15 C16 H16 119.9 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C43 C42 C41 119.36(19) . . ?
C43 C42 C47 119.30(19) . . ?
C47 C42 C41 121.34(18) . . ?
N3 C7 C8 115.60(17) . . ?
N3 C7 C6 121.52(17) . . ?
C6 C7 C8 122.87(17) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 C61 119.5(2) . . ?
C63 C62 H62 120.3 . . ?
C53 C48 P1 117.93(15) . . ?
C53 C48 C49 119.66(19) . . ?
C49 C48 P1 122.26(16) . . ?
N7 C26 C27 114.38(17) . . ?
N7 C26 C25 124.94(17) . . ?
C27 C26 C25 120.63(17) . . ?
C5 C6 C7 118.96(18) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C37 C36 H36 119.9 . . ?
C37 C36 C35 120.1(2) . . ?
C35 C36 H36 119.9 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C48 C53 H53 120.0 . . ?
C48 C53 C52 119.9(2) . . ?
C52 C53 H53 120.0 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(2) . . ?
C38 C37 H37 119.8 . . ?
N2 C2 C3 115.27(16) . . ?
N2 C2 C1 123.88(18) . . ?
C3 C2 C1 120.75(17) . . ?
C40 C35 C34 119.20(18) . . ?
C36 C35 C34 121.77(18) . . ?
C36 C35 C40 119.00(19) . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(2) . . ?
C39 C38 H38 120.1 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.62(19) . . ?
C15 C14 H14 120.2 . . ?
C61 C60 P1 118.91(15) . . ?
C65 C60 P1 121.80(16) . . ?
C65 C60 C61 119.10(18) . . ?
O6 C41 N6 126.24(17) . . ?
O6 C41 C42 118.00(17) . . ?
N6 C41 C42 115.76(17) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(2) . . ?
C44 C43 H43 120.0 . . ?
O8 C66 H66A 109.5 . . ?
O8 C66 H66B 109.5 . . ?
O8 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 119.9(2) . . ?
C51 C52 H52 120.0 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C42 C47 H47 119.9 . . ?
C46 C47 C42 120.2(2) . . ?
C46 C47 H47 119.9 . . ?
C60 C65 H65 120.0 . . ?
C64 C65 C60 120.0(2) . . ?
C64 C65 H65 120.0 . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120.33(19) . . ?
C64 C63 H63 119.8 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.8(2) . . ?
C50 C49 H49 120.1 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(2) . . ?
C52 C51 H51 119.7 . . ?
C52 C51 C50 120.5(2) . . ?
C50 C51 H51 119.7 . . ?
C47 C46 H46 119.9 . . ?
C45 C46 C47 120.1(2) . . ?
C45 C46 H46 119.9 . . ?
C55 C54 P1 116.90(16) . . ?
C59 C54 P1 123.99(17) . . ?
C59 C54 C55 119.1(2) . . ?
C65 C64 C63 120.3(2) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C40 C39 H39 119.9 . . ?
C38 C39 C40 120.2(2) . . ?
C38 C39 H39 119.9 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.5(2) . . ?
C56 C55 H55 119.8 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.1(2) . . ?
C51 C50 H50 119.9 . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.9(2) . . ?
C57 C56 H56 120.1 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.4(2) . . ?
C45 C44 H44 119.8 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.2(2) . . ?
C58 C57 H57 119.9 . . ?
C54 C59 H59 120.0 . . ?
C58 C59 C54 120.0(2) . . ?
C58 C59 H59 120.0 . . ?
C57 C58 C59 120.4(2) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
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 2.3050(13) . ?
Er1 O4 2.3115(13) . ?
Er1 O2 2.2451(13) . ?
Er1 O3 2.3833(13) . ?
Er1 O8 2.3341(13) . ?
Er1 N2 2.4442(15) . ?
Er1 N4 2.4699(16) . ?
Er1 C24 2.7464(19) . ?
Er1 N3 2.4674(16) . ?
Er2 O5 2.3660(14) . ?
Er2 O7 2.2939(13) . ?
Er2 O6 2.2578(13) . ?
Er2 O9 2.3146(14) . ?
Er2 O3 2.3852(13) . ?
Er2 N9 2.4451(15) . ?
Er2 N8 2.4607(15) . ?
Er2 N7 2.4482(16) . ?
Er2 C24 2.7747(19) . ?
P1 O9 1.4966(14) . ?
P1 C48 1.795(2) . ?
P1 C60 1.8009(19) . ?
P1 C54 1.801(2) . ?
O1 C17 1.297(2) . ?
O4 C24 1.274(2) . ?
O5 C24 1.268(2) . ?
O7 C34 1.275(2) . ?
O2 C10 1.287(2) . ?
O6 C41 1.283(2) . ?
O3 C24 1.316(2) . ?
O8 H8 0.869(9) . ?
O8 C66 1.435(2) . ?
N1 N2 1.389(2) . ?
N1 C17 1.312(3) . ?
N5 N4 1.394(2) . ?
N5 C10 1.321(3) . ?
N9 N10 1.391(2) . ?
N9 C32 1.290(2) . ?
N2 C2 1.286(3) . ?
N8 C31 1.350(2) . ?
N8 C27 1.345(2) . ?
N4 C8 1.285(3) . ?
N7 N6 1.390(2) . ?
N7 C26 1.294(2) . ?
N10 C34 1.333(2) . ?
C17 C18 1.489(3) . ?
N6 C41 1.324(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.385(3) . ?
C30 C31 1.392(3) . ?
N3 C3 1.348(2) . ?
N3 C7 1.349(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.387(3) . ?
C10 C11 1.488(3) . ?
C31 C32 1.479(3) . ?
C11 C12 1.401(3) . ?
C11 C16 1.393(3) . ?
C32 C33 1.497(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C18 C23 1.391(3) . ?
C18 C19 1.385(3) . ?
C27 C28 1.394(3) . ?
C27 C26 1.482(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(3) . ?
C5 C6 1.385(3) . ?
C8 C7 1.479(3) . ?
C8 C9 1.500(3) . ?
C28 H28 0.9500 . ?
C3 C4 1.388(3) . ?
C3 C2 1.482(3) . ?
C34 C35 1.491(3) . ?
C4 H4 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.388(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.387(3) . ?
C61 C60 1.399(3) . ?
C40 H40 0.9500 . ?
C40 C35 1.397(3) . ?
C40 C39 1.388(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.389(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.494(2) . ?
C42 C41 1.496(3) . ?
C42 C43 1.380(3) . ?
C42 C47 1.393(3) . ?
C7 C6 1.395(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(3) . ?
C48 C53 1.389(3) . ?
C48 C49 1.398(3) . ?
C26 C25 1.490(3) . ?
C6 H6 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.378(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(3) . ?
C36 C35 1.393(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C52 1.392(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.380(3) . ?
C14 C15 1.388(3) . ?
C60 C65 1.396(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C13 H13 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.378(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C46 1.382(3) . ?
C65 H65 0.9500 . ?
C65 C64 1.386(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.388(3) . ?
C15 H15 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.385(3) . ?
C21 H21 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.377(4) . ?
C45 C44 1.373(4) . ?
C51 H51 0.9500 . ?
C51 C50 1.380(3) . ?
C46 H46 0.9500 . ?
C54 C55 1.394(3) . ?
C54 C59 1.390(3) . ?
C64 H64 0.9500 . ?
C39 H39 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.389(3) . ?
C50 H50 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.375(3) . ?
C44 H44 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.383(4) . ?
C59 H59 0.9500 . ?
C59 C58 1.387(3) . ?
C58 H58 0.9500 . ?
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 C17 N1 18.2(2) . . . . ?
Er1 O1 C17 C18 -161.12(13) . . . . ?
Er1 O4 C24 O5 -176.59(16) . . . . ?
Er1 O4 C24 O3 3.10(16) . . . . ?
Er1 O2 C10 N5 -3.7(3) . . . . ?
Er1 O2 C10 C11 173.01(12) . . . . ?
Er1 O3 C24 Er2 178.88(7) . . . . ?
Er1 O3 C24 O4 -2.99(16) . . . . ?
Er1 O3 C24 O5 176.72(14) . . . . ?
Er1 N2 C2 C3 -3.6(2) . . . . ?
Er1 N2 C2 C1 172.53(14) . . . . ?
Er1 N4 C8 C7 7.8(2) . . . . ?
Er1 N4 C8 C9 -170.04(15) . . . . ?
Er1 N3 C3 C4 167.75(14) . . . . ?
Er1 N3 C3 C2 -13.6(2) . . . . ?
Er1 N3 C7 C8 12.4(2) . . . . ?
Er1 N3 C7 C6 -167.38(14) . . . . ?
Er2 O5 C24 O4 -178.13(16) . . . . ?
Er2 O5 C24 O3 2.18(16) . . . . ?
Er2 O7 C34 N10 3.4(3) . . . . ?
Er2 O7 C34 C35 -179.34(12) . . . . ?
Er2 O6 C41 N6 8.6(3) . . . . ?
Er2 O6 C41 C42 -170.43(13) . . . . ?
Er2 O3 C24 Er1 -178.88(7) . . . . ?
Er2 O3 C24 O4 178.13(14) . . . . ?
Er2 O3 C24 O5 -2.16(16) . . . . ?
Er2 N9 N10 C34 -6.2(2) . . . . ?
Er2 N9 C32 C31 8.6(2) . . . . ?
Er2 N9 C32 C33 -174.60(15) . . . . ?
Er2 N8 C31 C30 165.98(15) . . . . ?
Er2 N8 C31 C32 -16.3(2) . . . . ?
Er2 N8 C27 C28 -165.95(15) . . . . ?
Er2 N8 C27 C26 15.2(2) . . . . ?
Er2 N7 N6 C41 -4.8(2) . . . . ?
Er2 N7 C26 C27 4.0(2) . . . . ?
Er2 N7 C26 C25 -173.44(15) . . . . ?
P1 C48 C53 C52 -175.67(16) . . . . ?
P1 C48 C49 C50 175.96(18) . . . . ?
P1 C60 C65 C64 174.78(17) . . . . ?
P1 C54 C55 C56 177.70(16) . . . . ?
P1 C54 C59 C58 -179.04(17) . . . . ?
O1 C17 C18 C23 -153.10(19) . . . . ?
O1 C17 C18 C19 29.1(3) . . . . ?
O7 C34 C35 C40 -14.7(3) . . . . ?
O7 C34 C35 C36 163.43(19) . . . . ?
O2 C10 C11 C12 170.98(18) . . . . ?
O2 C10 C11 C16 -12.7(3) . . . . ?
O9 P1 C48 C53 8.94(19) . . . . ?
O9 P1 C48 C49 -166.54(17) . . . . ?
O9 P1 C60 C61 81.99(17) . . . . ?
O9 P1 C60 C65 -93.10(18) . . . . ?
O9 P1 C54 C55 39.60(17) . . . . ?
O9 P1 C54 C59 -140.99(17) . . . . ?
N1 N2 C2 C3 -179.19(15) . . . . ?
N1 N2 C2 C1 -3.0(3) . . . . ?
N1 C17 C18 C23 27.5(3) . . . . ?
N1 C17 C18 C19 -150.3(2) . . . . ?
N5 N4 C8 C7 -177.70(15) . . . . ?
N5 N4 C8 C9 4.5(3) . . . . ?
N5 C10 C11 C12 -12.0(3) . . . . ?
N5 C10 C11 C16 164.30(18) . . . . ?
N9 N10 C34 O7 2.1(3) . . . . ?
N9 N10 C34 C35 -175.27(16) . . . . ?
N2 N1 C17 O1 -3.3(3) . . . . ?
N2 N1 C17 C18 176.06(16) . . . . ?
N8 C31 C32 N9 5.3(3) . . . . ?
N8 C31 C32 C33 -171.58(18) . . . . ?
N8 C27 C28 C29 0.2(3) . . . . ?
N8 C27 C26 N7 -12.4(3) . . . . ?
N8 C27 C26 C25 165.20(18) . . . . ?
N4 N5 C10 O2 2.2(3) . . . . ?
N4 N5 C10 C11 -174.52(16) . . . . ?
N4 C8 C7 N3 -12.9(3) . . . . ?
N4 C8 C7 C6 166.87(18) . . . . ?
N7 N6 C41 O6 -2.1(3) . . . . ?
N7 N6 C41 C42 177.00(16) . . . . ?
N10 N9 C32 C31 -172.23(16) . . . . ?
N10 N9 C32 C33 4.5(3) . . . . ?
N10 C34 C35 C40 162.91(19) . . . . ?
N10 C34 C35 C36 -19.0(3) . . . . ?
C17 N1 N2 Er1 -12.14(19) . . . . ?
C17 N1 N2 C2 163.66(17) . . . . ?
C17 C18 C23 C22 -178.32(19) . . . . ?
C17 C18 C19 C20 176.7(2) . . . . ?
N6 N7 C26 C27 178.57(16) . . . . ?
N6 N7 C26 C25 1.1(3) . . . . ?
C30 C29 C28 C27 -2.2(3) . . . . ?
C30 C31 C32 N9 -177.05(19) . . . . ?
C30 C31 C32 C33 6.1(3) . . . . ?
N3 C3 C4 C5 0.2(3) . . . . ?
N3 C3 C2 N2 11.1(2) . . . . ?
N3 C3 C2 C1 -165.17(18) . . . . ?
N3 C7 C6 C5 -0.9(3) . . . . ?
C29 C30 C31 N8 -0.1(3) . . . . ?
C29 C30 C31 C32 -177.66(19) . . . . ?
C10 N5 N4 Er1 0.10(19) . . . . ?
C10 N5 N4 C8 -174.72(17) . . . . ?
C10 C11 C12 C13 175.47(18) . . . . ?
C10 C11 C16 C15 -174.99(19) . . . . ?
C31 N8 C27 C28 1.8(3) . . . . ?
C31 N8 C27 C26 -177.07(17) . . . . ?
C31 C30 C29 C28 2.2(3) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C11 C16 C15 C14 -0.8(3) . . . . ?
C32 N9 N10 C34 174.65(18) . . . . ?
C18 C23 C22 C21 1.7(3) . . . . ?
C18 C19 C20 C21 1.6(4) . . . . ?
C27 N8 C31 C30 -1.8(3) . . . . ?
C27 N8 C31 C32 175.87(16) . . . . ?
C12 C11 C16 C15 1.4(3) . . . . ?
C8 C7 C6 C5 179.42(18) . . . . ?
C28 C27 C26 N7 168.77(19) . . . . ?
C28 C27 C26 C25 -13.6(3) . . . . ?
C3 N3 C7 C8 -175.30(17) . . . . ?
C3 N3 C7 C6 5.0(3) . . . . ?
C4 C5 C6 C7 -3.6(3) . . . . ?
C4 C3 C2 N2 -170.23(18) . . . . ?
C4 C3 C2 C1 13.5(3) . . . . ?
C23 C18 C19 C20 -1.1(3) . . . . ?
C23 C22 C21 C20 -1.2(4) . . . . ?
C19 C18 C23 C22 -0.6(3) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C61 C62 C63 C64 -0.7(3) . . . . ?
C61 C60 C65 C64 -0.3(3) . . . . ?
C16 C11 C12 C13 -0.9(3) . . . . ?
C42 C43 C44 C45 -0.7(4) . . . . ?
C42 C47 C46 C45 -1.0(4) . . . . ?
C7 N3 C3 C4 -4.6(3) . . . . ?
C7 N3 C3 C2 174.04(16) . . . . ?
C62 C61 C60 P1 -174.65(16) . . . . ?
C62 C61 C60 C65 0.6(3) . . . . ?
C62 C63 C64 C65 1.0(4) . . . . ?
C48 P1 O9 Er2 114.2(2) . . . . ?
C48 P1 C60 C61 -39.34(18) . . . . ?
C48 P1 C60 C65 145.57(17) . . . . ?
C48 P1 C54 C55 162.94(15) . . . . ?
C48 P1 C54 C59 -17.7(2) . . . . ?
C48 C53 C52 C51 -0.6(3) . . . . ?
C48 C49 C50 C51 -0.4(4) . . . . ?
C26 N7 N6 C41 -179.59(17) . . . . ?
C26 C27 C28 C29 179.00(19) . . . . ?
C6 C5 C4 C3 3.9(3) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C9 C8 C7 N3 165.06(17) . . . . ?
C9 C8 C7 C6 -15.2(3) . . . . ?
C53 C48 C49 C50 0.6(3) . . . . ?
C53 C52 C51 C50 0.8(4) . . . . ?
C37 C36 C35 C34 -176.52(19) . . . . ?
C37 C36 C35 C40 1.6(3) . . . . ?
C37 C38 C39 C40 1.5(3) . . . . ?
C2 C3 C4 C5 -178.39(18) . . . . ?
C35 C40 C39 C38 -1.3(3) . . . . ?
C35 C36 C37 C38 -1.4(3) . . . . ?
C60 P1 O9 Er2 -3.5(3) . . . . ?
C60 P1 C48 C53 131.11(16) . . . . ?
C60 P1 C48 C49 -44.4(2) . . . . ?
C60 P1 C54 C55 -83.44(17) . . . . ?
C60 P1 C54 C59 95.97(18) . . . . ?
C60 C61 C62 C63 -0.1(3) . . . . ?
C60 C65 C64 C63 -0.5(3) . . . . ?
C41 C42 C43 C44 179.5(2) . . . . ?
C41 C42 C47 C46 -178.7(2) . . . . ?
C43 C42 C41 O6 -3.0(3) . . . . ?
C43 C42 C41 N6 177.8(2) . . . . ?
C43 C42 C47 C46 1.2(3) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C52 C51 C50 C49 -0.3(4) . . . . ?
C47 C42 C41 O6 176.85(19) . . . . ?
C47 C42 C41 N6 -2.3(3) . . . . ?
C47 C42 C43 C44 -0.4(4) . . . . ?
C15 C14 C13 C12 1.0(3) . . . . ?
C49 C48 C53 C52 -0.1(3) . . . . ?
C46 C45 C44 C43 1.0(4) . . . . ?
C54 P1 O9 Er2 -123.2(2) . . . . ?
C54 P1 C48 C53 -113.96(17) . . . . ?
C54 P1 C48 C49 70.6(2) . . . . ?
C54 P1 C60 C61 -156.26(16) . . . . ?
C54 P1 C60 C65 28.6(2) . . . . ?
C54 C55 C56 C57 1.8(3) . . . . ?
C54 C59 C58 C57 1.0(3) . . . . ?
C39 C40 C35 C34 177.89(19) . . . . ?
C39 C40 C35 C36 -0.3(3) . . . . ?
C55 C54 C59 C58 0.4(3) . . . . ?
C55 C56 C57 C58 -0.4(3) . . . . ?
C56 C57 C58 C59 -1.0(4) . . . . ?
C44 C45 C46 C47 -0.1(4) . . . . ?
C59 C54 C55 C56 -1.7(3) . . . . ?
