#------------------------------------------------------------------------------
#$Date: 2025-07-06 20:07:31 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/79/7717973.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_7717973
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         'C49 H46 Er2 N10 O9, 2(C H4 O)'
_chemical_formula_sum            'C51 H54 Er2 N10 O11'
_chemical_formula_weight         1317.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   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                90
_cell_angle_beta                 108.1800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9022(3)
_cell_length_b                   28.6292(8)
_cell_length_c                   15.0283(4)
_cell_measurement_reflns_used    9204
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.31
_cell_volume                     5274.0(2)
_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      100.00
_diffrn_measured_fraction_theta_full 0.997
_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  0.0324
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            62454
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         2.015
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.229
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1134 before and 0.0421 after correction.
The Ratio of minimum to maximum transmission is 0.7759.
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    1.659
_exptl_crystal_description       plate
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         12082
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0144P)²+4.9532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0394
_refine_ls_wR_factor_ref         0.0405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11272
_reflns_number_total             12082
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03050h2.cif
_cod_data_source_block           mo_vs193_0m
_cod_depositor_comments
'Adding full bibliography for 7717973--7717980.cif.'
_cod_database_code               7717973
_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   0.806
_shelx_estimated_absorpt_t_min   0.141
_olex2_refinement_description
;
1. Restrained distances
 O9-H9
 0.87 with sigma of 0.01
 O8-H8
 0.87 with sigma of 0.01
 C48-H8
 1.907779 with sigma of 0.02
 Er2-H9
 2.898398 with sigma of 0.02
 Er1-H8
 2.966032 with sigma of 0.02
 C49-H9
 1.909033 with sigma of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C40(H40), C29(H29), C28(H28), C4(H4), C12(H12), C36(H36), C38(H38), C23(H23),
 C16(H16), C30(H30), C13(H13), C39(H39), C37(H37), C5(H5), C20(H20), C21(H21),
 C6(H6), C14(H14), C47(H47), C19(H19), C46(H46), C22(H22), C15(H15), C45(H45),
 C43(H43), C44(H44)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C9(H9A,H9B,H9C), C33(H33A,H33B,H33C), C1(H1A,H1B,H1C),
 C49(H49A,H49B,H49C), C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C50(H50A,H50B,
 H50C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er2 Er 0.22017(2) 0.50533(2) 0.08843(2) 0.01113(2) Uani 1 1 d D . . . .
Er1 Er 0.35530(2) 0.38680(2) 0.31430(2) 0.01253(2) Uani 1 1 d D . . . .
O5 O 0.40005(11) 0.50352(4) 0.18184(9) 0.0149(3) Uani 1 1 d . . . . .
O7 O 0.12737(11) 0.53054(5) 0.18303(9) 0.0173(3) Uani 1 1 d . . . . .
O1 O 0.37467(11) 0.33585(5) 0.20661(9) 0.0189(3) Uani 1 1 d . . . . .
O4 O 0.46870(10) 0.44454(5) 0.28246(9) 0.0170(3) Uani 1 1 d . . . . .
O2 O 0.17298(11) 0.37446(5) 0.28275(9) 0.0185(3) Uani 1 1 d . . . . .
O6 O 0.11991(10) 0.43889(4) 0.03163(9) 0.0150(3) Uani 1 1 d . . . . .
O9 O 0.07755(11) 0.53920(5) -0.02719(9) 0.0176(3) Uani 1 1 d D . . . .
H9 H 0.0188(12) 0.5497(8) -0.0177(11) 0.026 Uiso 1 1 d D U . . .
O8 O 0.35274(12) 0.32489(5) 0.42120(10) 0.0210(3) Uani 1 1 d D . . . .
H8 H 0.3985(14) 0.3266(7) 0.4775(8) 0.032 Uiso 1 1 d D U . . .
O11 O 0.69740(14) 0.32112(6) 0.68213(12) 0.0305(3) Uani 1 1 d . . . . .
N6 N 0.23452(13) 0.41804(5) -0.05377(11) 0.0170(3) Uani 1 1 d . . . . .
N8 N 0.32116(12) 0.55153(5) 0.00463(10) 0.0136(3) Uani 1 1 d . . . . .
O3 O 0.29222(10) 0.44835(5) 0.20631(9) 0.0164(3) Uani 1 1 d . . . . .
N4 N 0.27373(13) 0.42651(6) 0.41992(11) 0.0172(3) Uani 1 1 d . . . . .
N7 N 0.27103(13) 0.46370(5) -0.03293(11) 0.0153(3) Uani 1 1 d . . . . .
N10 N 0.18712(13) 0.60714(6) 0.18865(11) 0.0165(3) Uani 1 1 d . . . . .
N9 N 0.24127(12) 0.58934(5) 0.12889(11) 0.0150(3) Uani 1 1 d . . . . .
O10 O 0.47723(16) 0.32284(7) 0.60301(12) 0.0399(4) Uani 1 1 d . . . . .
N5 N 0.16124(13) 0.42577(6) 0.39964(12) 0.0201(3) Uani 1 1 d . . . . .
N1 N 0.55689(13) 0.32155(5) 0.28888(11) 0.0170(3) Uani 1 1 d . . . . .
N3 N 0.48148(13) 0.41022(6) 0.46474(11) 0.0163(3) Uani 1 1 d . . . . .
N2 N 0.53590(13) 0.35207(5) 0.35286(11) 0.0156(3) Uani 1 1 d . . . . .
C24 C 0.39075(14) 0.46603(6) 0.22453(12) 0.0135(3) Uani 1 1 d . . . . .
C27 C 0.36647(15) 0.52985(6) -0.05380(13) 0.0149(3) Uani 1 1 d . . . . .
C32 C 0.28934(15) 0.61827(6) 0.08916(13) 0.0162(4) Uani 1 1 d . . . . .
C40 C 0.04371(17) 0.54710(8) 0.32869(14) 0.0223(4) Uani 1 1 d . . . . .
H40 H 0.059583 0.515776 0.316610 0.027 Uiso 1 1 calc R U . . .
C29 C 0.47270(17) 0.59752(7) -0.05989(15) 0.0222(4) Uani 1 1 d . . . . .
H29 H 0.526996 0.612802 -0.079809 0.027 Uiso 1 1 calc R U . . .
C28 C 0.44237(16) 0.55219(7) -0.08787(14) 0.0197(4) Uani 1 1 d . . . . .
H28 H 0.472760 0.536521 -0.129630 0.024 Uiso 1 1 calc R U . . .
C31 C 0.34686(15) 0.59637(6) 0.02834(13) 0.0152(3) Uani 1 1 d . . . . .
C35 C 0.07142(15) 0.58380(7) 0.27929(13) 0.0165(4) Uani 1 1 d . . . . .
C11 C 0.00011(17) 0.38813(8) 0.30261(14) 0.0229(4) Uani 1 1 d . . . . .
C34 C 0.13071(14) 0.57278(6) 0.21129(12) 0.0146(3) Uani 1 1 d . . . . .
C25 C 0.35974(18) 0.45662(7) -0.15608(15) 0.0236(4) Uani 1 1 d . . . . .
H25A H 0.336734 0.423886 -0.158712 0.035 Uiso 1 1 calc R U . . .
H25B H 0.438859 0.458092 -0.143788 0.035 Uiso 1 1 calc R U . . .
H25C H 0.322796 0.471824 -0.216023 0.035 Uiso 1 1 calc R U . . .
C4 C 0.66595(17) 0.41819(8) 0.56337(15) 0.0255(4) Uani 1 1 d . . . . .
H4 H 0.740579 0.409696 0.578030 0.031 Uiso 1 1 calc R U . . .
C7 C 0.44950(16) 0.44074(7) 0.51957(13) 0.0188(4) Uani 1 1 d . . . . .
C12 C -0.06835(17) 0.41812(9) 0.33126(15) 0.0278(5) Uani 1 1 d . . . . .
H12 H -0.038585 0.443698 0.371352 0.033 Uiso 1 1 calc R U . . .
C8 C 0.33016(16) 0.44830(7) 0.49435(13) 0.0191(4) Uani 1 1 d . . . . .
C26 C 0.33042(15) 0.48115(7) -0.07918(13) 0.0156(3) Uani 1 1 d . . . . .
C36 C 0.04566(17) 0.62952(8) 0.29632(14) 0.0233(4) Uani 1 1 d . . . . .
H36 H 0.063253 0.654591 0.262181 0.028 Uiso 1 1 calc R U . . .
C38 C -0.0322(2) 0.60215(9) 0.41288(16) 0.0329(5) Uani 1 1 d . . . . .
H38 H -0.067215 0.608442 0.458574 0.039 Uiso 1 1 calc R U . . .
C23 C 0.58203(18) 0.27019(7) 0.13920(15) 0.0228(4) Uani 1 1 d . . . . .
H23 H 0.642125 0.272491 0.194975 0.027 Uiso 1 1 calc R U . . .
C3 C 0.58780(16) 0.39822(7) 0.48741(13) 0.0183(4) Uani 1 1 d . . . . .
C10 C 0.12026(16) 0.39658(7) 0.32884(13) 0.0185(4) Uani 1 1 d . . . . .
C16 C -0.04376(18) 0.34998(9) 0.24549(16) 0.0311(5) Uani 1 1 d . . . . .
H16 H 0.002700 0.329377 0.226015 0.037 Uiso 1 1 calc R U . . .
C9 C 0.28159(19) 0.47631(8) 0.55593(15) 0.0284(5) Uani 1 1 d . . . . .
H9A H 0.211277 0.489219 0.518160 0.043 Uiso 1 1 calc R U . . .
H9B H 0.331123 0.501884 0.584925 0.043 Uiso 1 1 calc R U . . .
H9C H 0.270670 0.456122 0.604903 0.043 Uiso 1 1 calc R U . . .
C18 C 0.48150(17) 0.29014(6) 0.13528(14) 0.0187(4) Uani 1 1 d . . . . .
C30 C 0.42336(16) 0.62058(7) -0.00253(14) 0.0197(4) Uani 1 1 d . . . . .
H30 H 0.441182 0.652125 0.015379 0.024 Uiso 1 1 calc R U . . .
C13 C -0.18060(19) 0.41050(10) 0.30096(17) 0.0373(6) Uani 1 1 d . . . . .
H13 H -0.227500 0.431348 0.319293 0.045 Uiso 1 1 calc R U . . .
C39 C -0.00738(19) 0.55668(9) 0.39583(15) 0.0299(5) Uani 1 1 d . . . . .
H39 H -0.025335 0.531777 0.430160 0.036 Uiso 1 1 calc R U . . .
C37 C -0.0057(2) 0.63847(9) 0.36311(16) 0.0317(5) Uani 1 1 d . . . . .
H37 H -0.022717 0.669698 0.374748 0.038 Uiso 1 1 calc R U . . .
C33 C 0.28627(19) 0.67029(7) 0.09690(15) 0.0243(4) Uani 1 1 d . . . . .
H33A H 0.218379 0.679682 0.108150 0.036 Uiso 1 1 calc R U . . .
H33B H 0.289711 0.684477 0.038539 0.036 Uiso 1 1 calc R U . . .
H33C H 0.348695 0.680819 0.149083 0.036 Uiso 1 1 calc R U . . .
C17 C 0.46847(16) 0.31727(6) 0.21599(13) 0.0173(4) Uani 1 1 d . . . . .
C2 C 0.61543(15) 0.36273(7) 0.42660(13) 0.0175(4) Uani 1 1 d . . . . .
C5 C 0.63318(19) 0.45072(8) 0.61744(15) 0.0292(5) Uani 1 1 d . . . . .
H5 H 0.685746 0.465500 0.668466 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4073(2) 0.26323(8) -0.02379(16) 0.0295(5) Uani 1 1 d . . . . .
H20 H 0.347385 0.260728 -0.079625 0.035 Uiso 1 1 calc R U . . .
C1 C 0.72711(17) 0.34199(8) 0.45393(15) 0.0252(4) Uani 1 1 d . . . . .
H1A H 0.741217 0.325309 0.513472 0.038 Uiso 1 1 calc R U . . .
H1B H 0.781151 0.366912 0.460945 0.038 Uiso 1 1 calc R U . . .
H1C H 0.732293 0.320136 0.405301 0.038 Uiso 1 1 calc R U . . .
C42 C 0.11354(15) 0.36075(7) -0.02744(13) 0.0173(4) Uani 1 1 d . . . . .
C21 C 0.5066(2) 0.24367(8) -0.01971(17) 0.0311(5) Uani 1 1 d . . . . .
H21 H 0.514991 0.227909 -0.072683 0.037 Uiso 1 1 calc R U . . .
C49 C 0.06755(17) 0.54274(9) -0.12387(14) 0.0268(5) Uani 1 1 d D . . . .
H49A H -0.007372 0.551541 -0.159307 0.040 Uiso 1 1 calc R U . . .
H49B H 0.085037 0.512549 -0.146419 0.040 Uiso 1 1 calc R U . . .
H49C H 0.118101 0.566560 -0.132528 0.040 Uiso 1 1 calc R U . . .
C6 C 0.52331(18) 0.46167(8) 0.59689(15) 0.0280(5) Uani 1 1 d . . . . .
H6 H 0.499310 0.482962 0.634812 0.034 Uiso 1 1 calc R U . . .
C14 C -0.2242(2) 0.37260(11) 0.24414(18) 0.0434(7) Uani 1 1 d . . . . .
H14 H -0.300721 0.367470 0.223771 0.052 Uiso 1 1 calc R U . . .
C41 C 0.15788(15) 0.40906(6) -0.01534(12) 0.0150(3) Uani 1 1 d . . . . .
C47 C 0.13058(17) 0.33134(7) -0.09524(14) 0.0227(4) Uani 1 1 d . . . . .
H47 H 0.170263 0.342317 -0.134722 0.027 Uiso 1 1 calc R U . . .
C19 C 0.39455(18) 0.28655(7) 0.05329(15) 0.0233(4) Uani 1 1 d . . . . .
H19 H 0.326138 0.300064 0.049787 0.028 Uiso 1 1 calc R U . . .
C46 C 0.09014(19) 0.28616(8) -0.10563(16) 0.0274(5) Uani 1 1 d . . . . .
H46 H 0.101161 0.266373 -0.152615 0.033 Uiso 1 1 calc R U . . .
C22 C 0.5940(2) 0.24710(7) 0.06190(16) 0.0288(5) Uani 1 1 d . . . . .
H22 H 0.662284 0.233599 0.064859 0.035 Uiso 1 1 calc R U . . .
C15 C -0.1560(2) 0.34222(11) 0.21708(18) 0.0422(7) Uani 1 1 d . . . . .
H15 H -0.185860 0.315986 0.179009 0.051 Uiso 1 1 calc R U . . .
C45 C 0.03349(19) 0.26994(8) -0.04717(16) 0.0292(5) Uani 1 1 d . . . . .
H45 H 0.005693 0.238968 -0.054067 0.035 Uiso 1 1 calc R U . . .
C43 C 0.05651(18) 0.34423(7) 0.03079(15) 0.0243(4) Uani 1 1 d . . . . .
H43 H 0.044330 0.364073 0.077208 0.029 Uiso 1 1 calc R U . . .
C48 C 0.26165(19) 0.29832(8) 0.42663(18) 0.0321(5) Uani 1 1 d D . . . .
H48A H 0.217116 0.289116 0.363465 0.048 Uiso 1 1 calc R U . . .
H48B H 0.217639 0.317256 0.455615 0.048 Uiso 1 1 calc R U . . .
H48C H 0.287492 0.270312 0.464544 0.048 Uiso 1 1 calc R U . . .
C44 C 0.0174(2) 0.29875(8) 0.02113(17) 0.0316(5) Uani 1 1 d . . . . .
H44 H -0.020610 0.287381 0.061611 0.038 Uiso 1 1 calc R U . . .
C51 C 0.7553(2) 0.27785(8) 0.69552(18) 0.0369(6) Uani 1 1 d . . . . .
H51A H 0.704678 0.252472 0.667493 0.055 Uiso 1 1 calc R U . . .
H51B H 0.788307 0.272008 0.762705 0.055 Uiso 1 1 calc R U . . .
H51C H 0.812668 0.279386 0.665562 0.055 Uiso 1 1 calc R U . . .
C50 C 0.4349(3) 0.34415(15) 0.6704(2) 0.0664(10) Uani 1 1 d . . . . .
H50A H 0.357655 0.351735 0.640894 0.100 Uiso 1 1 calc R U . . .
H50B H 0.475643 0.372826 0.694023 0.100 Uiso 1 1 calc R U . . .
H50C H 0.442223 0.322494 0.722527 0.100 Uiso 1 1 calc R U . . .
H11 H 0.735(3) 0.3402(12) 0.718(2) 0.050(9) Uiso 1 1 d . . . . .
H10 H 0.551(4) 0.3194(16) 0.637(3) 0.103(15) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Er2 O6 123.18(4) . . ?
O5 Er2 O9 151.61(5) . . ?
O5 Er2 N8 74.39(5) . . ?
O5 Er2 O3 56.31(4) . . ?
O5 Er2 N7 89.41(5) . . ?
O5 Er2 N9 81.94(5) . . ?
O5 Er2 C24 27.66(5) . . ?
O7 Er2 O5 104.83(5) . . ?
O7 Er2 O6 98.69(5) . . ?
O7 Er2 O9 83.37(5) . . ?
O7 Er2 N8 128.58(5) . . ?
O7 Er2 O3 84.86(5) . . ?
O7 Er2 N7 162.53(5) . . ?
O7 Er2 N9 64.62(5) . . ?
O7 Er2 C24 97.03(5) . . ?
O6 Er2 O9 81.08(5) . . ?
O6 Er2 N8 125.35(5) . . ?
O6 Er2 O3 75.73(4) . . ?
O6 Er2 N7 64.56(5) . . ?
O6 Er2 N9 153.82(5) . . ?
O6 Er2 C24 99.48(5) . . ?
O9 Er2 N8 79.31(5) . . ?
O9 Er2 O3 152.02(5) . . ?
O9 Er2 N7 88.83(5) . . ?
O9 Er2 N9 77.17(5) . . ?
O9 Er2 C24 179.24(5) . . ?
N8 Er2 N9 64.42(5) . . ?
N8 Er2 C24 99.95(5) . . ?
O3 Er2 N8 127.20(5) . . ?
O3 Er2 N7 95.07(5) . . ?
O3 Er2 N9 119.80(5) . . ?
O3 Er2 C24 28.73(5) . . ?
N7 Er2 N8 64.54(5) . . ?
N7 Er2 N9 128.70(5) . . ?
N7 Er2 C24 90.96(5) . . ?
N9 Er2 C24 102.41(5) . . ?
O1 Er1 O4 95.37(5) . . ?
O1 Er1 O2 95.11(5) . . ?
O1 Er1 O8 91.75(5) . . ?
O1 Er1 O3 94.66(5) . . ?
O1 Er1 N4 159.50(5) . . ?
O1 Er1 N3 130.93(5) . . ?
O1 Er1 N2 65.98(5) . . ?
O1 Er1 C24 96.26(5) . . ?
O4 Er1 O8 142.59(5) . . ?
O4 Er1 O3 55.87(4) . . ?
O4 Er1 N4 103.09(5) . . ?
O4 Er1 N3 73.56(5) . . ?
O4 Er1 N2 74.06(5) . . ?
O4 Er1 C24 27.33(5) . . ?
O2 Er1 O4 137.21(5) . . ?
O2 Er1 O8 78.21(5) . . ?
O2 Er1 O3 81.98(5) . . ?
O2 Er1 N4 65.22(5) . . ?
O2 Er1 N3 125.78(5) . . ?
O2 Er1 N2 146.82(5) . . ?
O2 Er1 C24 110.18(5) . . ?
O8 Er1 N4 79.04(5) . . ?
O8 Er1 N3 74.12(5) . . ?
O8 Er1 N2 75.56(5) . . ?
O8 Er1 C24 167.73(5) . . ?
O3 Er1 O8 159.65(5) . . ?
O3 Er1 N4 88.47(5) . . ?
O3 Er1 N3 114.85(5) . . ?
O3 Er1 N2 124.62(5) . . ?
O3 Er1 C24 28.55(5) . . ?
N4 Er1 C24 96.10(5) . . ?
N3 Er1 N4 64.32(5) . . ?
N3 Er1 C24 93.62(5) . . ?
N2 Er1 N4 127.65(5) . . ?
N2 Er1 N3 65.00(5) . . ?
N2 Er1 C24 99.24(5) . . ?
C24 O5 Er2 95.18(11) . . ?
C34 O7 Er2 123.05(11) . . ?
C17 O1 Er1 120.01(12) . . ?
C24 O4 Er1 94.03(10) . . ?
C10 O2 Er1 119.97(12) . . ?
C41 O6 Er2 118.71(11) . . ?
Er2 O9 H9 123.6(11) . . ?
C49 O9 Er2 126.51(12) . . ?
C49 O9 H9 109.7(11) . . ?
Er1 O8 H8 117.6(11) . . ?
C48 O8 Er1 128.11(13) . . ?
C48 O8 H8 107.3(11) . . ?
C51 O11 H11 108(2) . . ?
C41 N6 N7 109.42(15) . . ?
C27 N8 Er2 119.49(12) . . ?
C31 N8 Er2 120.21(12) . . ?
C31 N8 C27 119.36(16) . . ?
Er1 O3 Er2 175.06(6) . . ?
C24 O3 Er2 91.08(10) . . ?
C24 O3 Er1 92.33(10) . . ?
N5 N4 Er1 118.93(12) . . ?
C8 N4 Er1 123.23(13) . . ?
C8 N4 N5 117.84(16) . . ?
N6 N7 Er2 118.50(11) . . ?
C26 N7 Er2 124.08(13) . . ?
C26 N7 N6 117.42(15) . . ?
C34 N10 N9 108.57(15) . . ?
N10 N9 Er2 118.32(11) . . ?
C32 N9 Er2 122.90(12) . . ?
C32 N9 N10 118.28(16) . . ?
C50 O10 H10 102(3) . . ?
C10 N5 N4 108.29(16) . . ?
C17 N1 N2 109.22(15) . . ?
C7 N3 Er1 120.14(12) . . ?
C3 N3 Er1 119.80(12) . . ?
C3 N3 C7 119.36(17) . . ?
N1 N2 Er1 118.19(11) . . ?
C2 N2 Er1 123.66(13) . . ?
C2 N2 N1 117.99(16) . . ?
Er2 C24 Er1 119.21(6) . . ?
O5 C24 Er2 57.16(9) . . ?
O5 C24 Er1 175.91(13) . . ?
O5 C24 O3 117.11(16) . . ?
O4 C24 Er2 174.60(13) . . ?
O4 C24 Er1 58.64(9) . . ?
O4 C24 O5 125.16(16) . . ?
O4 C24 O3 117.73(16) . . ?
O3 C24 Er2 60.19(9) . . ?
O3 C24 Er1 59.12(9) . . ?
N8 C27 C28 121.66(17) . . ?
N8 C27 C26 115.83(15) . . ?
C28 C27 C26 122.51(16) . . ?
N9 C32 C31 114.80(16) . . ?
N9 C32 C33 125.20(17) . . ?
C31 C32 C33 119.94(16) . . ?
C35 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C35 119.6(2) . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.61(18) . . ?
C30 C29 H29 120.2 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 118.93(18) . . ?
C29 C28 H28 120.5 . . ?
N8 C31 C32 115.90(16) . . ?
N8 C31 C30 121.74(17) . . ?
C30 C31 C32 122.36(17) . . ?
C40 C35 C34 118.49(17) . . ?
C36 C35 C40 119.61(18) . . ?
C36 C35 C34 121.88(17) . . ?
C12 C11 C10 121.6(2) . . ?
C12 C11 C16 119.9(2) . . ?
C16 C11 C10 118.49(19) . . ?
O7 C34 N10 125.42(16) . . ?
O7 C34 C35 117.22(16) . . ?
N10 C34 C35 117.27(16) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.9(2) . . ?
N3 C7 C8 115.42(17) . . ?
N3 C7 C6 121.98(19) . . ?
C6 C7 C8 122.53(18) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
N4 C8 C7 114.30(17) . . ?
N4 C8 C9 124.18(18) . . ?
C7 C8 C9 121.37(17) . . ?
N7 C26 C27 114.76(16) . . ?
N7 C26 C25 124.85(17) . . ?
C27 C26 C25 120.35(16) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(2) . . ?
C37 C36 H36 120.0 . . ?
C39 C38 H38 120.1 . . ?
C39 C38 C37 119.8(2) . . ?
C37 C38 H38 120.1 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C18 120.2(2) . . ?
N3 C3 C4 121.49(18) . . ?
N3 C3 C2 116.08(17) . . ?
C4 C3 C2 122.44(18) . . ?
O2 C10 N5 126.86(18) . . ?
O2 C10 C11 117.37(18) . . ?
N5 C10 C11 115.75(17) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 C11 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
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 . . ?
C23 C18 C17 121.00(18) . . ?
C19 C18 C23 119.24(18) . . ?
C19 C18 C17 119.67(18) . . ?
C29 C30 C31 118.58(18) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C40 C39 H39 119.7 . . ?
C38 C39 C40 120.5(2) . . ?
C38 C39 H39 119.7 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(2) . . ?
C38 C37 H37 119.8 . . ?
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 . . ?
O1 C17 N1 126.32(17) . . ?
O1 C17 C18 117.76(17) . . ?
N1 C17 C18 115.84(17) . . ?
N2 C2 C3 114.31(17) . . ?
N2 C2 C1 125.67(18) . . ?
C3 C2 C1 120.01(17) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(2) . . ?
C6 C5 H5 120.1 . . ?
C21 C20 H20 119.8 . . ?
C21 C20 C19 120.5(2) . . ?
C19 C20 H20 119.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C47 C42 C41 120.68(17) . . ?
C43 C42 C41 119.93(17) . . ?
C43 C42 C47 119.38(18) . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
O9 C49 H49A 109.5 . . ?
O9 C49 H49B 109.5 . . ?
O9 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C7 C6 C5 118.3(2) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
O6 C41 N6 124.94(17) . . ?
O6 C41 C42 118.88(16) . . ?
N6 C41 C42 116.18(16) . . ?
C42 C47 H47 119.7 . . ?
C46 C47 C42 120.51(19) . . ?
C46 C47 H47 119.7 . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C47 C46 H46 120.1 . . ?
C47 C46 C45 119.7(2) . . ?
C45 C46 H46 120.1 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.1(2) . . ?
C44 C45 H45 119.9 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(2) . . ?
C44 C43 H43 120.0 . . ?
O8 C48 H48A 109.5 . . ?
O8 C48 H48B 109.5 . . ?
O8 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C44 C43 120.2(2) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
O11 C51 H51A 109.5 . . ?
O11 C51 H51B 109.5 . . ?
O11 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O10 C50 H50A 109.5 . . ?
O10 C50 H50B 109.5 . . ?
O10 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
Er2 O5 2.3080(13) . ?
Er2 O7 2.2445(12) . ?
Er2 O6 2.3089(13) . ?
Er2 O9 2.3130(13) . ?
Er2 N8 2.4610(15) . ?
Er2 O3 2.3742(13) . ?
Er2 N7 2.4341(15) . ?
Er2 N9 2.4747(16) . ?
Er2 C24 2.7358(18) . ?
Er1 O1 2.2498(13) . ?
Er1 O4 2.3536(13) . ?
Er1 O2 2.2776(13) . ?
Er1 O8 2.3994(13) . ?
Er1 O3 2.3615(13) . ?
Er1 N4 2.4418(16) . ?
Er1 N3 2.4320(16) . ?
Er1 N2 2.4313(16) . ?
Er1 C24 2.7494(18) . ?
O5 C24 1.275(2) . ?
O7 C34 1.278(2) . ?
O1 C17 1.289(2) . ?
O4 C24 1.265(2) . ?
O2 C10 1.280(2) . ?
O6 C41 1.298(2) . ?
O9 H9 0.867(9) . ?
O9 C49 1.422(2) . ?
O8 H8 0.869(9) . ?
O8 C48 1.423(2) . ?
O11 C51 1.428(3) . ?
O11 H11 0.81(3) . ?
N6 N7 1.392(2) . ?
N6 C41 1.317(2) . ?
N8 C27 1.349(2) . ?
N8 C31 1.346(2) . ?
O3 C24 1.315(2) . ?
N4 N5 1.387(2) . ?
N4 C8 1.289(3) . ?
N7 C26 1.285(2) . ?
N10 N9 1.395(2) . ?
N10 C34 1.330(2) . ?
N9 C32 1.288(2) . ?
O10 C50 1.429(4) . ?
O10 H10 0.93(5) . ?
N5 C10 1.326(3) . ?
N1 N2 1.387(2) . ?
N1 C17 1.318(3) . ?
N3 C7 1.351(2) . ?
N3 C3 1.351(2) . ?
N2 C2 1.290(2) . ?
C27 C28 1.394(3) . ?
C27 C26 1.481(3) . ?
C32 C31 1.484(3) . ?
C32 C33 1.495(3) . ?
C40 H40 0.9500 . ?
C40 C35 1.396(3) . ?
C40 C39 1.394(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.383(3) . ?
C29 C30 1.388(3) . ?
C28 H28 0.9500 . ?
C31 C30 1.398(3) . ?
C35 C34 1.489(2) . ?
C35 C36 1.394(3) . ?
C11 C12 1.393(3) . ?
C11 C10 1.495(3) . ?
C11 C16 1.395(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.498(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.389(3) . ?
C4 C5 1.386(3) . ?
C7 C8 1.482(3) . ?
C7 C6 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(3) . ?
C8 C9 1.501(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(3) . ?
C38 C37 1.384(4) . ?
C23 H23 0.9500 . ?
C23 C18 1.402(3) . ?
C23 C22 1.387(3) . ?
C3 C2 1.482(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.394(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C18 C17 1.493(3) . ?
C18 C19 1.387(3) . ?
C30 H30 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.387(4) . ?
C39 H39 0.9500 . ?
C37 H37 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C2 C1 1.493(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(3) . ?
C20 C19 1.391(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C42 C41 1.486(3) . ?
C42 C47 1.391(3) . ?
C42 C43 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C6 H6 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.385(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.385(3) . ?
C19 H19 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.387(3) . ?
C22 H22 0.9500 . ?
C15 H15 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.382(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C44 H44 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
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
Er2 O5 C24 O4 174.12(16) . . . . ?
Er2 O5 C24 O3 -5.56(16) . . . . ?
Er2 O7 C34 N10 0.7(3) . . . . ?
Er2 O7 C34 C35 -175.70(12) . . . . ?
Er2 O6 C41 N6 -17.8(2) . . . . ?
Er2 O6 C41 C42 161.87(12) . . . . ?
Er2 N8 C27 C28 -166.67(14) . . . . ?
Er2 N8 C27 C26 13.4(2) . . . . ?
Er2 N8 C31 C32 -14.0(2) . . . . ?
Er2 N8 C31 C30 165.83(14) . . . . ?
Er2 O3 C24 Er1 -176.42(7) . . . . ?
Er2 O3 C24 O5 5.38(16) . . . . ?
Er2 O3 C24 O4 -174.32(14) . . . . ?
Er2 N7 C26 C27 -0.5(2) . . . . ?
Er2 N7 C26 C25 -178.04(14) . . . . ?
Er2 N9 C32 C31 -9.4(2) . . . . ?
Er2 N9 C32 C33 167.70(15) . . . . ?
Er1 O1 C17 N1 6.7(3) . . . . ?
Er1 O1 C17 C18 -169.94(12) . . . . ?
Er1 O4 C24 O5 178.21(16) . . . . ?
Er1 O4 C24 O3 -2.11(16) . . . . ?
Er1 O2 C10 N5 -3.7(3) . . . . ?
Er1 O2 C10 C11 178.00(12) . . . . ?
Er1 O3 C24 Er2 176.42(7) . . . . ?
Er1 O3 C24 O5 -178.19(14) . . . . ?
Er1 O3 C24 O4 2.10(16) . . . . ?
Er1 N4 N5 C10 8.48(19) . . . . ?
Er1 N4 C8 C7 -9.8(2) . . . . ?
Er1 N4 C8 C9 174.65(15) . . . . ?
Er1 N3 C7 C8 15.3(2) . . . . ?
Er1 N3 C7 C6 -167.80(16) . . . . ?
Er1 N3 C3 C4 167.31(15) . . . . ?
Er1 N3 C3 C2 -12.7(2) . . . . ?
Er1 N2 C2 C3 0.3(2) . . . . ?
Er1 N2 C2 C1 179.17(15) . . . . ?
N6 N7 C26 C27 179.92(15) . . . . ?
N6 N7 C26 C25 2.3(3) . . . . ?
N8 C27 C28 C29 0.8(3) . . . . ?
N8 C27 C26 N7 -8.5(2) . . . . ?
N8 C27 C26 C25 169.21(17) . . . . ?
N8 C31 C30 C29 0.7(3) . . . . ?
N4 N5 C10 O2 -3.5(3) . . . . ?
N4 N5 C10 C11 174.88(16) . . . . ?
N7 N6 C41 O6 2.3(3) . . . . ?
N7 N6 C41 C42 -177.32(15) . . . . ?
N10 N9 C32 C31 178.78(15) . . . . ?
N10 N9 C32 C33 -4.1(3) . . . . ?
N9 N10 C34 O7 0.2(2) . . . . ?
N9 N10 C34 C35 176.68(15) . . . . ?
N9 C32 C31 N8 15.0(2) . . . . ?
N9 C32 C31 C30 -164.80(18) . . . . ?
N5 N4 C8 C7 170.15(16) . . . . ?
N5 N4 C8 C9 -5.4(3) . . . . ?
N1 N2 C2 C3 175.61(15) . . . . ?
N1 N2 C2 C1 -5.5(3) . . . . ?
N3 C7 C8 N4 -3.7(3) . . . . ?
N3 C7 C8 C9 172.02(18) . . . . ?
N3 C7 C6 C5 0.3(3) . . . . ?
N3 C3 C2 N2 8.1(2) . . . . ?
N3 C3 C2 C1 -170.90(17) . . . . ?
N2 N1 C17 O1 -3.9(3) . . . . ?
N2 N1 C17 C18 172.76(15) . . . . ?
C27 N8 C31 C32 177.12(16) . . . . ?
C27 N8 C31 C30 -3.0(3) . . . . ?
C32 C31 C30 C29 -179.48(18) . . . . ?
C40 C35 C34 O7 18.4(3) . . . . ?
C40 C35 C34 N10 -158.31(18) . . . . ?
C40 C35 C36 C37 1.0(3) . . . . ?
C28 C27 C26 N7 171.56(18) . . . . ?
C28 C27 C26 C25 -10.7(3) . . . . ?
C28 C29 C30 C31 2.4(3) . . . . ?
C31 N8 C27 C28 2.3(3) . . . . ?
C31 N8 C27 C26 -177.68(16) . . . . ?
C35 C40 C39 C38 0.9(3) . . . . ?
C35 C36 C37 C38 -0.3(3) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
C11 C16 C15 C14 1.0(4) . . . . ?
C34 N10 N9 Er2 -0.99(18) . . . . ?
C34 N10 N9 C32 171.20(17) . . . . ?
C34 C35 C36 C37 -177.3(2) . . . . ?
C4 C3 C2 N2 -171.94(19) . . . . ?
C4 C3 C2 C1 9.1(3) . . . . ?
C4 C5 C6 C7 -2.5(3) . . . . ?
C7 N3 C3 C4 -3.1(3) . . . . ?
C7 N3 C3 C2 176.95(17) . . . . ?
C12 C11 C10 O2 -163.96(18) . . . . ?
C12 C11 C10 N5 17.5(3) . . . . ?
C12 C11 C16 C15 0.3(3) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C8 N4 N5 C10 -171.44(17) . . . . ?
C8 C7 C6 C5 177.0(2) . . . . ?
C26 C27 C28 C29 -179.23(18) . . . . ?
C36 C35 C34 O7 -163.21(18) . . . . ?
C36 C35 C34 N10 20.1(3) . . . . ?
C23 C18 C17 O1 177.95(17) . . . . ?
C23 C18 C17 N1 1.0(3) . . . . ?
C23 C18 C19 C20 0.3(3) . . . . ?
C3 N3 C7 C8 -174.41(17) . . . . ?
C3 N3 C7 C6 2.5(3) . . . . ?
C3 C4 C5 C6 2.0(3) . . . . ?
C10 C11 C12 C13 176.37(19) . . . . ?
C10 C11 C16 C15 -177.7(2) . . . . ?
C16 C11 C12 C13 -1.5(3) . . . . ?
C16 C11 C10 O2 13.9(3) . . . . ?
C16 C11 C10 N5 -164.61(19) . . . . ?
C18 C23 C22 C21 0.1(3) . . . . ?
C30 C29 C28 C27 -3.2(3) . . . . ?
C13 C14 C15 C16 -1.0(4) . . . . ?
C39 C40 C35 C34 177.10(19) . . . . ?
C39 C40 C35 C36 -1.3(3) . . . . ?
C39 C38 C37 C36 -0.1(4) . . . . ?
C37 C38 C39 C40 -0.2(4) . . . . ?
C33 C32 C31 N8 -162.23(18) . . . . ?
C33 C32 C31 C30 17.9(3) . . . . ?
C17 N1 N2 Er1 -0.40(18) . . . . ?
C17 N1 N2 C2 -175.98(16) . . . . ?
C17 C18 C19 C20 176.99(18) . . . . ?
C5 C4 C3 N3 0.8(3) . . . . ?
C5 C4 C3 C2 -179.2(2) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C42 C47 C46 C45 -0.9(3) . . . . ?
C42 C43 C44 C45 -0.9(4) . . . . ?
C21 C20 C19 C18 -0.4(3) . . . . ?
C6 C7 C8 N4 179.4(2) . . . . ?
C6 C7 C8 C9 -4.9(3) . . . . ?
C41 N6 N7 Er2 13.30(19) . . . . ?
C41 N6 N7 C26 -167.06(17) . . . . ?
C41 C42 C47 C46 179.29(19) . . . . ?
C41 C42 C43 C44 -178.4(2) . . . . ?
C47 C42 C41 O6 163.82(18) . . . . ?
C47 C42 C41 N6 -16.5(3) . . . . ?
C47 C42 C43 C44 0.1(3) . . . . ?
C47 C46 C45 C44 0.1(4) . . . . ?
C19 C18 C17 O1 1.3(3) . . . . ?
C19 C18 C17 N1 -175.69(17) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C46 C45 C44 C43 0.8(4) . . . . ?
C22 C23 C18 C17 -176.79(18) . . . . ?
C22 C23 C18 C19 -0.1(3) . . . . ?
C43 C42 C41 O6 -17.7(3) . . . . ?
C43 C42 C41 N6 162.02(19) . . . . ?
C43 C42 C47 C46 0.8(3) . . . . ?
