#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:39:15 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/11/7041131.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_7041131
loop_
_publ_author_name
'Zhang, Ru-Xia'
'Chang, Yi-Xin'
'Shen, Hai-Yun'
'Wang, Wen-Min'
'Zhou, Xiao-Pu'
'Wang, Ni-Ni'
'Cui, Jian-Zhong'
'Gao, Hong-Ling'
_publ_section_title
;
 Modulation of the relaxation dynamics of linear-shaped tetranuclear
 rare-earth clusters through utilizing different solvents.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19117
_journal_page_last               19126
_journal_paper_doi               10.1039/c6dt03500k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C76 H61 Er2 N5 O12'
_chemical_formula_weight         1570.81
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/8
_audit_update_record
;
2016-11-04 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.620(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5727(3)
_cell_length_b                   18.6832(3)
_cell_length_c                   27.3285(6)
_cell_measurement_reflns_used    31380
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      30.9450
_cell_measurement_theta_min      1.8590
_cell_volume                     6762.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            92259
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.028
_diffrn_reflns_theta_min         1.527
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    2.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.330
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         19155
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0451P)²+6.9741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15090
_reflns_number_total             19155
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03500k2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7041127--7041135.cif.'
_cod_original_cell_volume        6762.6(3)
_cod_database_code               7041131
_shelx_shelxl_version_number     2014/8
_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_min   0.631
_shelx_estimated_absorpt_t_max   0.751
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.03617(2) 0.45658(2) 0.94320(2) 0.02430(4) Uani 1 1 d . . . . .
Er2 Er 0.03913(2) 0.33103(2) 0.74610(2) 0.02630(5) Uani 1 1 d . . . . .
O1 O 0.01744(18) 0.43563(12) 1.02610(8) 0.0278(5) Uani 1 1 d . . . . .
O2 O 0.06538(18) 0.50413(12) 0.86930(9) 0.0293(5) Uani 1 1 d . . . . .
O3 O 0.0982(2) 0.49468(14) 0.70469(10) 0.0437(7) Uani 1 1 d . . . . .
H3 H 0.0798 0.4677 0.6798 0.066 Uiso 1 1 calc R U . . .
O4 O 0.17949(18) 0.51999(12) 0.97640(9) 0.0307(5) Uani 1 1 d . . . . .
O5 O 0.16517(17) 0.37729(12) 0.95670(9) 0.0320(5) Uani 1 1 d . . . . .
O6 O 0.0747(2) 0.36217(13) 0.66906(9) 0.0383(6) Uani 1 1 d . . . . .
O7 O 0.05732(19) 0.22667(12) 0.70479(9) 0.0310(5) Uani 1 1 d . . . . .
O8 O 0.21302(19) 0.33534(12) 0.75875(10) 0.0346(6) Uani 1 1 d . . . . .
O9 O 0.10361(18) 0.25603(13) 0.81130(9) 0.0327(5) Uani 1 1 d . . . . .
O10 O -0.09427(18) 0.26302(13) 0.75696(9) 0.0307(5) Uani 1 1 d . . . . .
O11 O -0.1090(2) 0.37922(13) 0.69609(10) 0.0384(6) Uani 1 1 d . . . . .
N1 N -0.0326(2) 0.33809(14) 0.95446(11) 0.0276(6) Uani 1 1 d . . . . .
N2 N 0.0006(2) 0.37659(14) 0.86729(10) 0.0258(6) Uani 1 1 d . . . . .
N3 N 0.0187(2) 0.40115(14) 0.82203(10) 0.0257(6) Uani 1 1 d . . . . .
N4 N 0.0756(2) 0.46295(15) 0.74663(11) 0.0299(6) Uani 1 1 d . . . . .
C1 C -0.0344(3) 0.31763(17) 1.00165(13) 0.0280(7) Uani 1 1 d . . . . .
C2 C -0.0058(3) 0.37078(17) 1.04001(12) 0.0278(7) Uani 1 1 d . . . . .
C3 C -0.0040(3) 0.35061(19) 1.08854(13) 0.0342(8) Uani 1 1 d . . . . .
H3A H 0.0163 0.3842 1.1149 0.041 Uiso 1 1 calc R U . . .
C4 C -0.0318(3) 0.2808(2) 1.09993(15) 0.0394(9) Uani 1 1 d . . . . .
H4 H -0.0309 0.2689 1.1338 0.047 Uiso 1 1 calc R U . . .
C5 C -0.0597(3) 0.2299(2) 1.06392(14) 0.0395(9) Uani 1 1 d . . . . .
H5 H -0.0775 0.1833 1.0728 0.047 Uiso 1 1 calc R U . . .
C6 C -0.0621(3) 0.24680(19) 1.01341(14) 0.0341(8) Uani 1 1 d . . . . .
C7 C -0.0921(3) 0.2001(2) 0.97207(15) 0.0396(9) Uani 1 1 d . . . . .
H7 H -0.1130 0.1528 0.9775 0.047 Uiso 1 1 calc R U . . .
C8 C -0.0914(3) 0.22166(19) 0.92492(14) 0.0369(8) Uani 1 1 d . . . . .
H8 H -0.1132 0.1901 0.8974 0.044 Uiso 1 1 calc R U . . .
C9 C -0.0578(3) 0.29174(18) 0.91677(13) 0.0293(7) Uani 1 1 d . . . . .
C10 C -0.0435(3) 0.31601(17) 0.86788(13) 0.0286(7) Uani 1 1 d . . . . .
H10 H -0.0656 0.2885 0.8383 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0538(2) 0.46845(17) 0.82896(13) 0.0262(7) Uani 1 1 d . . . . .
C12 C 0.0780(2) 0.50410(17) 0.78406(13) 0.0272(7) Uani 1 1 d . . . . .
C13 C 0.1020(3) 0.58241(18) 0.78535(14) 0.0351(8) Uani 1 1 d . . . . .
H13A H 0.1640 0.5901 0.7732 0.053 Uiso 1 1 calc R U . . .
H13B H 0.1115 0.6000 0.8198 0.053 Uiso 1 1 calc R U . . .
H13C H 0.0461 0.6083 0.7638 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2935(3) 0.6370(2) 1.00937(17) 0.0437(10) Uani 1 1 d . . . . .
H14 H 0.2241 0.6421 0.9938 0.052 Uiso 1 1 calc R U . . .
C15 C 0.3512(4) 0.6969(2) 1.0257(2) 0.0607(13) Uani 1 1 d . . . . .
H15 H 0.3212 0.7431 1.0208 0.073 Uiso 1 1 calc R U . . .
C16 C 0.4516(3) 0.6904(2) 1.0489(2) 0.0607(14) Uani 1 1 d . . . . .
H16 H 0.4904 0.7319 1.0601 0.073 Uiso 1 1 calc R U . . .
C17 C 0.4953(3) 0.6242(2) 1.05590(17) 0.0475(10) Uani 1 1 d . . . . .
H17 H 0.5644 0.6196 1.0722 0.057 Uiso 1 1 calc R U . . .
C18 C 0.4384(3) 0.5635(2) 1.03913(16) 0.0376(8) Uani 1 1 d . . . . .
H18 H 0.4692 0.5176 1.0437 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3368(3) 0.56952(18) 1.01571(13) 0.0295(7) Uani 1 1 d . . . . .
C20 C 0.2706(2) 0.50604(17) 0.99747(12) 0.0246(6) Uani 1 1 d . . . . .
C21 C 0.3092(3) 0.43625(18) 1.00419(14) 0.0304(7) Uani 1 1 d . . . . .
H21 H 0.3761 0.4297 1.0231 0.036 Uiso 1 1 calc R U . . .
C22 C 0.2538(3) 0.37582(17) 0.98430(13) 0.0285(7) Uani 1 1 d . . . . .
C23 C 0.2993(3) 0.30266(19) 0.99377(15) 0.0367(8) Uani 1 1 d . . . . .
C24 C 0.2705(3) 0.2491(2) 0.95830(17) 0.0451(10) Uani 1 1 d . . . . .
H24 H 0.2228 0.2594 0.9281 0.054 Uiso 1 1 calc R U . . .
C25 C 0.3105(4) 0.1808(2) 0.9664(2) 0.0631(15) Uani 1 1 d . . . . .
H25 H 0.2917 0.1449 0.9414 0.076 Uiso 1 1 calc R U . . .
C26 C 0.3770(4) 0.1651(2) 1.0101(2) 0.0772(19) Uani 1 1 d . . . . .
H26 H 0.4039 0.1181 1.0159 0.093 Uiso 1 1 calc R U . . .
C27 C 0.4052(5) 0.2177(3) 1.0461(2) 0.089(2) Uani 1 1 d . . . . .
H27 H 0.4501 0.2064 1.0769 0.107 Uiso 1 1 calc R U . . .
C28 C 0.3685(4) 0.2866(2) 1.03738(19) 0.0633(15) Uani 1 1 d . . . . .
H28 H 0.3910 0.3230 1.0615 0.076 Uiso 1 1 calc R U . . .
C29 C 0.0777(3) 0.4392(2) 0.58455(16) 0.0448(10) Uani 1 1 d . . . . .
H29 H 0.0295 0.4519 0.6036 0.054 Uiso 1 1 calc R U . . .
C30 C 0.0938(4) 0.4841(2) 0.54696(17) 0.0518(11) Uani 1 1 d . . . . .
H30 H 0.0580 0.5280 0.5407 0.062 Uiso 1 1 calc R U . . .
C31 C 0.1623(4) 0.4650(2) 0.51852(19) 0.0604(13) Uani 1 1 d . . . . .
H31 H 0.1753 0.4964 0.4934 0.072 Uiso 1 1 calc R U . . .
C32 C 0.2110(4) 0.4010(2) 0.52659(18) 0.0577(13) Uani 1 1 d . . . . .
H32 H 0.2544 0.3867 0.5054 0.069 Uiso 1 1 calc R U . . .
C33 C 0.1982(4) 0.3564(2) 0.56538(17) 0.0483(10) Uani 1 1 d . . . . .
H33 H 0.2353 0.3129 0.5715 0.058 Uiso 1 1 calc R U . . .
C34 C 0.1323(3) 0.37457(19) 0.59501(14) 0.0376(8) Uani 1 1 d . . . . .
C35 C 0.1132(3) 0.32896(18) 0.63691(14) 0.0338(8) Uani 1 1 d . . . . .
C36 C 0.1321(3) 0.25572(18) 0.63712(14) 0.0346(8) Uani 1 1 d . . . . .
H36 H 0.1675 0.2373 0.6135 0.042 Uiso 1 1 calc R U . . .
C37 C 0.1017(3) 0.20769(17) 0.67043(12) 0.0282(7) Uani 1 1 d . . . . .
C38 C 0.1206(2) 0.12880(17) 0.66670(12) 0.0271(7) Uani 1 1 d . . . . .
C39 C 0.1118(3) 0.08542(18) 0.70700(13) 0.0312(7) Uani 1 1 d . . . . .
H39 H 0.0910 0.1059 0.7349 0.037 Uiso 1 1 calc R U . . .
C40 C 0.1329(3) 0.01294(19) 0.70699(14) 0.0382(8) Uani 1 1 d . . . . .
H40 H 0.1267 -0.0159 0.7348 0.046 Uiso 1 1 calc R U . . .
C41 C 0.1633(3) -0.0179(2) 0.66616(15) 0.0387(9) Uani 1 1 d . . . . .
H41 H 0.1787 -0.0675 0.6662 0.046 Uiso 1 1 calc R U . . .
C42 C 0.1708(3) 0.0243(2) 0.62570(15) 0.0407(9) Uani 1 1 d . . . . .
H42 H 0.1907 0.0034 0.5977 0.049 Uiso 1 1 calc R U . . .
C43 C 0.1496(3) 0.09719(19) 0.62559(14) 0.0342(8) Uani 1 1 d . . . . .
H43 H 0.1547 0.1256 0.5975 0.041 Uiso 1 1 calc R U . . .
C44 C 0.3813(3) 0.3455(2) 0.71827(17) 0.0463(10) Uani 1 1 d . . . . .
H44 H 0.3205 0.3670 0.7005 0.056 Uiso 1 1 calc R U . . .
C45 C 0.4717(4) 0.3588(3) 0.7036(2) 0.0583(13) Uani 1 1 d . . . . .
H45 H 0.4723 0.3901 0.6763 0.070 Uiso 1 1 calc R U . . .
C46 C 0.5573(4) 0.3282(3) 0.7276(2) 0.0658(15) Uani 1 1 d . . . . .
H46 H 0.6180 0.3370 0.7167 0.079 Uiso 1 1 calc R U . . .
C47 C 0.5589(4) 0.2834(3) 0.7683(3) 0.0782(18) Uani 1 1 d . . . . .
H47 H 0.6205 0.2622 0.7852 0.094 Uiso 1 1 calc R U . . .
C48 C 0.4696(3) 0.2696(3) 0.7842(2) 0.0641(14) Uani 1 1 d . . . . .
H48 H 0.4702 0.2393 0.8121 0.077 Uiso 1 1 calc R U . . .
C49 C 0.3797(3) 0.3008(2) 0.75878(17) 0.0404(9) Uani 1 1 d . . . . .
C50 C 0.2798(3) 0.28834(19) 0.77281(14) 0.0340(8) Uani 1 1 d . . . . .
C51 C 0.2653(3) 0.22554(19) 0.79921(14) 0.0361(8) Uani 1 1 d . . . . .
H51 H 0.3176 0.1907 0.8056 0.043 Uiso 1 1 calc R U . . .
C52 C 0.1771(3) 0.21267(19) 0.81622(13) 0.0318(7) Uani 1 1 d . . . . .
C53 C 0.1628(3) 0.1438(2) 0.84270(13) 0.0347(8) Uani 1 1 d . . . . .
C54 C 0.2126(3) 0.0811(2) 0.83580(16) 0.0446(9) Uani 1 1 d . . . . .
H54 H 0.2618 0.0811 0.8158 0.054 Uiso 1 1 calc R U . . .
C55 C 0.1902(4) 0.0183(2) 0.85839(19) 0.0567(12) Uani 1 1 d . . . . .
H55 H 0.2240 -0.0248 0.8534 0.068 Uiso 1 1 calc R U . . .
C56 C 0.1203(4) 0.0174(2) 0.88758(18) 0.0558(12) Uani 1 1 d . . . . .
H56 H 0.1061 -0.0259 0.9030 0.067 Uiso 1 1 calc R U . . .
C57 C 0.0708(4) 0.0790(2) 0.89453(16) 0.0482(10) Uani 1 1 d . . . . .
H57 H 0.0219 0.0785 0.9147 0.058 Uiso 1 1 calc R U . . .
C58 C 0.0918(3) 0.1421(2) 0.87216(15) 0.0410(9) Uani 1 1 d . . . . .
H58 H 0.0571 0.1848 0.8771 0.049 Uiso 1 1 calc R U . . .
C59 C -0.1407(3) 0.1230(2) 0.76960(14) 0.0401(9) Uani 1 1 d . . . . .
H59 H -0.0777 0.1412 0.7874 0.048 Uiso 1 1 calc R U . . .
C60 C -0.1695(4) 0.0542(2) 0.77899(17) 0.0517(11) Uani 1 1 d . . . . .
H60 H -0.1264 0.0255 0.8034 0.062 Uiso 1 1 calc R U . . .
C61 C -0.2616(4) 0.0267(3) 0.75275(16) 0.0536(12) Uani 1 1 d . . . . .
H61 H -0.2811 -0.0207 0.7588 0.064 Uiso 1 1 calc R U . . .
C62 C -0.3243(3) 0.0694(2) 0.71776(16) 0.0471(10) Uani 1 1 d . . . . .
H62 H -0.3873 0.0511 0.7000 0.057 Uiso 1 1 calc R U . . .
C63 C -0.2963(3) 0.1380(2) 0.70844(15) 0.0393(9) Uani 1 1 d . . . . .
H63 H -0.3402 0.1667 0.6844 0.047 Uiso 1 1 calc R U . . .
C64 C -0.2038(3) 0.16582(19) 0.73408(13) 0.0306(7) Uani 1 1 d . . . . .
C65 C -0.1672(3) 0.23872(18) 0.72380(13) 0.0287(7) Uani 1 1 d . . . . .
C66 C -0.2106(3) 0.2757(2) 0.67964(14) 0.0349(8) Uani 1 1 d . . . . .
H66 H -0.2611 0.2523 0.6554 0.042 Uiso 1 1 calc R U . . .
C67 C -0.1829(3) 0.34600(19) 0.66966(13) 0.0346(8) Uani 1 1 d D . . . .
C68 C -0.2437(5) 0.3914(4) 0.6280(3) 0.0419(19) Uani 0.5 1 d DG U P A 1
C69 C -0.3241(6) 0.3632(3) 0.5928(3) 0.059(2) Uani 0.5 1 d G U P A 1
H69 H -0.3418 0.3142 0.5945 0.071 Uiso 0.5 1 calc R U P A 1
C70 C -0.3784(5) 0.4067(4) 0.5551(3) 0.065(2) Uani 0.5 1 d G U P A 1
H70 H -0.4333 0.3874 0.5311 0.078 Uiso 0.5 1 calc R U P A 1
C71 C -0.3525(5) 0.4783(4) 0.5526(3) 0.060(2) Uani 0.5 1 d G U P A 1
H71 H -0.3896 0.5080 0.5269 0.073 Uiso 0.5 1 calc R U P A 1
C72 C -0.2721(5) 0.5065(3) 0.5878(3) 0.055(2) Uani 0.5 1 d G U P A 1
H72 H -0.2544 0.5555 0.5861 0.065 Uiso 0.5 1 calc R U P A 1
C73 C -0.2178(5) 0.4631(4) 0.6255(3) 0.0450(19) Uani 0.5 1 d G U P A 1
H73 H -0.1629 0.4824 0.6495 0.054 Uiso 0.5 1 calc R U P A 1
C68' C -0.2464(5) 0.3814(4) 0.6230(2) 0.0434(19) Uani 0.5 1 d DG U P A 2
C69' C -0.2952(5) 0.3434(3) 0.5809(2) 0.0479(19) Uani 0.5 1 d G U P A 2
H69' H -0.2895 0.2928 0.5802 0.057 Uiso 0.5 1 calc R U P A 2
C70' C -0.3525(5) 0.3795(3) 0.5400(2) 0.0536(19) Uani 0.5 1 d G U P A 2
H70' H -0.3859 0.3536 0.5112 0.064 Uiso 0.5 1 calc R U P A 2
C71' C -0.3609(5) 0.4536(3) 0.5411(2) 0.053(2) Uani 0.5 1 d G U P A 2
H71' H -0.4000 0.4783 0.5131 0.063 Uiso 0.5 1 calc R U P A 2
C72' C -0.3120(5) 0.4916(3) 0.5831(3) 0.0489(18) Uani 0.5 1 d G U P A 2
H72' H -0.3177 0.5423 0.5839 0.059 Uiso 0.5 1 calc R U P A 2
C73' C -0.2547(5) 0.4555(4) 0.6241(2) 0.0397(17) Uani 0.5 1 d G U P A 2
H73' H -0.2213 0.4815 0.6529 0.048 Uiso 0.5 1 calc R U P A 2
O12 O -0.13527(18) 0.46415(13) 0.90402(9) 0.0329(5) Uani 1 1 d . . . . .
N5 N -0.2952(2) 0.49645(18) 0.87078(11) 0.0374(7) Uani 1 1 d . . . . .
C74 C -0.2030(3) 0.5093(2) 0.89634(13) 0.0321(7) Uani 1 1 d . . . . .
H74 H -0.1878 0.5560 0.9096 0.039 Uiso 1 1 calc R U . . .
C75 C -0.3235(3) 0.4258(3) 0.84942(18) 0.0545(12) Uani 1 1 d . . . . .
H75A H -0.2641 0.3945 0.8558 0.082 Uiso 1 1 calc R U . . .
H75B H -0.3498 0.4302 0.8132 0.082 Uiso 1 1 calc R U . . .
H75C H -0.3757 0.4052 0.8650 0.082 Uiso 1 1 calc R U . . .
C76 C -0.3712(3) 0.5528(3) 0.86058(17) 0.0507(11) Uani 1 1 d . . . . .
H76A H -0.3434 0.5969 0.8776 0.076 Uiso 1 1 calc R U . . .
H76B H -0.4306 0.5381 0.8730 0.076 Uiso 1 1 calc R U . . .
H76C H -0.3907 0.5612 0.8244 0.076 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'
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'
Er Er -0.2586 4.9576 '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
O5 Er1 O4 73.37(8) . .
O5 Er1 O2 96.86(9) . .
O4 Er1 O2 81.64(8) . .
O5 Er1 O12 140.37(8) . .
O4 Er1 O12 145.36(8) . .
O2 Er1 O12 85.44(9) . .
O5 Er1 O1 142.17(8) . 3_567
O4 Er1 O1 73.64(8) . 3_567
O2 Er1 O1 96.17(8) . 3_567
O12 Er1 O1 76.00(8) . 3_567
O5 Er1 O1 88.67(9) . .
O4 Er1 O1 88.05(8) . .
O2 Er1 O1 166.34(8) . .
O12 Er1 O1 98.26(8) . .
O1 Er1 O1 72.21(9) 3_567 .
O5 Er1 N1 71.94(9) . .
O4 Er1 N1 137.11(9) . .
O2 Er1 N1 126.77(8) . .
O12 Er1 N1 75.18(9) . .
O1 Er1 N1 124.90(9) 3_567 .
O1 Er1 N1 66.83(9) . .
O5 Er1 N2 75.39(9) . .
O4 Er1 N2 128.86(9) . .
O2 Er1 N2 63.13(8) . .
O12 Er1 N2 70.53(8) . .
O1 Er1 N2 141.47(8) 3_567 .
O1 Er1 N2 130.51(8) . .
N1 Er1 N2 63.69(9) . .
O5 Er1 Er1 118.26(6) . 3_567
O4 Er1 Er1 78.75(6) . 3_567
O2 Er1 Er1 131.99(5) . 3_567
O12 Er1 Er1 86.55(6) . 3_567
O1 Er1 Er1 36.19(6) 3_567 3_567
O1 Er1 Er1 36.02(5) . 3_567
N1 Er1 Er1 96.28(6) . 3_567
N2 Er1 Er1 152.37(6) . 3_567
O10 Er2 O9 74.75(9) . .
O10 Er2 O7 76.39(8) . .
O9 Er2 O7 78.37(9) . .
O10 Er2 O8 144.37(9) . .
O9 Er2 O8 72.55(9) . .
O7 Er2 O8 83.51(9) . .
O10 Er2 O6 125.59(9) . .
O9 Er2 O6 137.44(9) . .
O7 Er2 O6 72.67(8) . .
O8 Er2 O6 73.77(10) . .
O10 Er2 O11 71.75(9) . .
O9 Er2 O11 145.27(9) . .
O7 Er2 O11 102.11(9) . .
O8 Er2 O11 142.17(9) . .
O6 Er2 O11 72.48(9) . .
O10 Er2 N4 134.88(9) . .
O9 Er2 N4 123.74(9) . .
O7 Er2 N4 142.59(9) . .
O8 Er2 N4 76.79(9) . .
O6 Er2 N4 71.42(9) . .
O11 Er2 N4 76.70(9) . .
O10 Er2 N3 87.11(8) . .
O9 Er2 N3 76.65(9) . .
O7 Er2 N3 152.94(9) . .
O8 Er2 N3 98.68(9) . .
O6 Er2 N3 134.00(9) . .
O11 Er2 N3 92.63(9) . .
N4 Er2 N3 62.76(9) . .
C2 O1 Er1 124.5(2) . 3_567
C2 O1 Er1 120.44(19) . .
Er1 O1 Er1 107.79(9) 3_567 .
C11 O2 Er1 122.9(2) . .
N4 O3 H3 109.5 . .
C20 O4 Er1 137.0(2) . .
C22 O5 Er1 135.1(2) . .
C35 O6 Er2 134.1(2) . .
C37 O7 Er2 136.0(2) . .
C50 O8 Er2 131.6(2) . .
C52 O9 Er2 129.2(2) . .
C65 O10 Er2 128.5(2) . .
C67 O11 Er2 128.0(2) . .
C9 N1 C1 119.9(3) . .
C9 N1 Er1 122.1(2) . .
C1 N1 Er1 117.6(2) . .
C10 N2 N3 118.4(3) . .
C10 N2 Er1 121.3(2) . .
N3 N2 Er1 119.86(19) . .
C11 N3 N2 108.0(3) . .
C11 N3 Er2 120.2(2) . .
N2 N3 Er2 129.30(19) . .
C12 N4 O3 115.8(3) . .
C12 N4 Er2 124.5(2) . .
O3 N4 Er2 119.65(19) . .
N1 C1 C6 122.5(3) . .
N1 C1 C2 116.3(3) . .
C6 C1 C2 121.2(3) . .
O1 C2 C3 124.8(3) . .
O1 C2 C1 117.8(3) . .
C3 C2 C1 117.4(3) . .
C2 C3 C4 121.2(3) . .
C2 C3 H3A 119.4 . .
C4 C3 H3A 119.4 . .
C5 C4 C3 122.1(4) . .
C5 C4 H4 119.0 . .
C3 C4 H4 119.0 . .
C4 C5 C6 119.7(4) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C5 C6 C7 125.8(3) . .
C5 C6 C1 118.4(3) . .
C7 C6 C1 115.8(3) . .
C8 C7 C6 121.1(3) . .
C8 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C7 C8 C9 119.6(3) . .
C7 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
N1 C9 C8 121.0(3) . .
N1 C9 C10 116.2(3) . .
C8 C9 C10 122.7(3) . .
N2 C10 C9 116.1(3) . .
N2 C10 H10 121.9 . .
C9 C10 H10 121.9 . .
O2 C11 N3 126.0(3) . .
O2 C11 C12 118.1(3) . .
N3 C11 C12 115.9(3) . .
N4 C12 C11 114.7(3) . .
N4 C12 C13 125.2(3) . .
C11 C12 C13 120.1(3) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C19 120.1(4) . .
C15 C14 H14 120.0 . .
C19 C14 H14 120.0 . .
C16 C15 C14 120.7(4) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C17 C16 C15 120.0(4) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 119.9(4) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C17 C18 C19 120.6(4) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
C14 C19 C18 118.8(3) . .
C14 C19 C20 118.0(3) . .
C18 C19 C20 123.3(3) . .
O4 C20 C21 123.2(3) . .
O4 C20 C19 116.1(3) . .
C21 C20 C19 120.7(3) . .
C22 C21 C20 123.1(3) . .
C22 C21 H21 118.5 . .
C20 C21 H21 118.5 . .
O5 C22 C21 124.8(3) . .
O5 C22 C23 115.0(3) . .
C21 C22 C23 120.1(3) . .
C28 C23 C24 118.7(4) . .
C28 C23 C22 121.7(3) . .
C24 C23 C22 119.6(3) . .
C25 C24 C23 120.8(4) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C26 C25 C24 119.9(4) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C27 119.8(4) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C28 C27 C26 120.4(5) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C23 C28 C27 120.2(4) . .
C23 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C30 C29 C34 120.6(4) . .
C30 C29 H29 119.7 . .
C34 C29 H29 119.7 . .
C29 C30 C31 119.8(4) . .
C29 C30 H30 120.1 . .
C31 C30 H30 120.1 . .
C32 C31 C30 119.9(4) . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 C33 120.9(4) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
C34 C33 C32 120.4(4) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C33 C34 C29 118.2(4) . .
C33 C34 C35 123.7(4) . .
C29 C34 C35 118.1(3) . .
O6 C35 C36 125.3(3) . .
O6 C35 C34 114.6(3) . .
C36 C35 C34 120.0(3) . .
C35 C36 C37 123.5(3) . .
C35 C36 H36 118.3 . .
C37 C36 H36 118.3 . .
O7 C37 C36 123.7(3) . .
O7 C37 C38 116.0(3) . .
C36 C37 C38 120.3(3) . .
C39 C38 C43 118.5(3) . .
C39 C38 C37 118.1(3) . .
C43 C38 C37 123.4(3) . .
C40 C39 C38 121.0(3) . .
C40 C39 H39 119.5 . .
C38 C39 H39 119.5 . .
C39 C40 C41 120.0(3) . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C42 C41 C40 119.5(3) . .
C42 C41 H41 120.3 . .
C40 C41 H41 120.3 . .
C41 C42 C43 120.6(3) . .
C41 C42 H42 119.7 . .
C43 C42 H42 119.7 . .
C42 C43 C38 120.4(3) . .
C42 C43 H43 119.8 . .
C38 C43 H43 119.8 . .
C49 C44 C45 120.2(5) . .
C49 C44 H44 119.9 . .
C45 C44 H44 119.9 . .
C46 C45 C44 120.7(5) . .
C46 C45 H45 119.7 . .
C44 C45 H45 119.7 . .
C45 C46 C47 120.9(5) . .
C45 C46 H46 119.6 . .
C47 C46 H46 119.6 . .
C46 C47 C48 119.8(5) . .
C46 C47 H47 120.1 . .
C48 C47 H47 120.1 . .
C49 C48 C47 119.5(5) . .
C49 C48 H48 120.2 . .
C47 C48 H48 120.2 . .
C44 C49 C48 118.9(4) . .
C44 C49 C50 117.8(4) . .
C48 C49 C50 123.3(4) . .
O8 C50 C51 124.3(3) . .
O8 C50 C49 116.3(3) . .
C51 C50 C49 119.4(3) . .
C52 C51 C50 122.5(3) . .
C52 C51 H51 118.7 . .
C50 C51 H51 118.7 . .
O9 C52 C51 124.5(3) . .
O9 C52 C53 114.5(3) . .
C51 C52 C53 121.1(3) . .
C58 C53 C54 118.9(4) . .
C58 C53 C52 118.4(3) . .
C54 C53 C52 122.5(4) . .
C53 C54 C55 119.4(4) . .
C53 C54 H54 120.3 . .
C55 C54 H54 120.3 . .
C56 C55 C54 121.1(4) . .
C56 C55 H55 119.4 . .
C54 C55 H55 119.4 . .
C57 C56 C55 119.8(4) . .
C57 C56 H56 120.1 . .
C55 C56 H56 120.1 . .
C56 C57 C58 120.0(4) . .
C56 C57 H57 120.0 . .
C58 C57 H57 120.0 . .
C53 C58 C57 120.7(4) . .
C53 C58 H58 119.6 . .
C57 C58 H58 119.6 . .
C60 C59 C64 120.4(4) . .
C60 C59 H59 119.8 . .
C64 C59 H59 119.8 . .
C59 C60 C61 120.2(4) . .
C59 C60 H60 119.9 . .
C61 C60 H60 119.9 . .
C62 C61 C60 119.3(4) . .
C62 C61 H61 120.4 . .
C60 C61 H61 120.4 . .
C63 C62 C61 120.8(4) . .
C63 C62 H62 119.6 . .
C61 C62 H62 119.6 . .
C62 C63 C64 120.5(4) . .
C62 C63 H63 119.7 . .
C64 C63 H63 119.7 . .
C63 C64 C59 118.9(3) . .
C63 C64 C65 122.9(3) . .
C59 C64 C65 118.2(3) . .
O10 C65 C66 123.5(3) . .
O10 C65 C64 115.5(3) . .
C66 C65 C64 121.0(3) . .
C65 C66 C67 123.1(3) . .
C65 C66 H66 118.5 . .
C67 C66 H66 118.5 . .
O11 C67 C66 124.0(3) . .
O11 C67 C68 112.9(4) . .
C66 C67 C68 122.9(4) . .
O11 C67 C68' 119.8(4) . .
C66 C67 C68' 116.1(4) . .
C69 C68 C73 120.0 . .
C69 C68 C67 121.6(5) . .
C73 C68 C67 118.4(5) . .
C68 C69 C70 120.0 . .
C68 C69 H69 120.0 . .
C70 C69 H69 120.0 . .
C69 C70 C71 120.0 . .
C69 C70 H70 120.0 . .
C71 C70 H70 120.0 . .
C72 C71 C70 120.0 . .
C72 C71 H71 120.0 . .
C70 C71 H71 120.0 . .
C71 C72 C73 120.0 . .
C71 C72 H72 120.0 . .
C73 C72 H72 120.0 . .
C72 C73 C68 120.0 . .
C72 C73 H73 120.0 . .
C68 C73 H73 120.0 . .
C69' C68' C73' 120.0 . .
C69' C68' C67 123.4(5) . .
C73' C68' C67 116.6(5) . .
C68' C69' C70' 120.0 . .
C68' C69' H69' 120.0 . .
C70' C69' H69' 120.0 . .
C71' C70' C69' 120.0 . .
C71' C70' H70' 120.0 . .
C69' C70' H70' 120.0 . .
C70' C71' C72' 120.0 . .
C70' C71' H71' 120.0 . .
C72' C71' H71' 120.0 . .
C71' C72' C73' 120.0 . .
C71' C72' H72' 120.0 . .
C73' C72' H72' 120.0 . .
C72' C73' C68' 120.0 . .
C72' C73' H73' 120.0 . .
C68' C73' H73' 120.0 . .
C74 O12 Er1 138.5(2) . .
C74 N5 C76 121.4(4) . .
C74 N5 C75 121.0(3) . .
C76 N5 C75 117.6(3) . .
O12 C74 N5 123.6(4) . .
O12 C74 H74 118.2 . .
N5 C74 H74 118.2 . .
N5 C75 H75A 109.5 . .
N5 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
N5 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
N5 C76 H76A 109.5 . .
N5 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
N5 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O5 2.261(2) .
Er1 O4 2.289(2) .
Er1 O2 2.318(2) .
Er1 O12 2.344(2) .
Er1 O1 2.357(2) 3_567
Er1 O1 2.367(2) .
Er1 N1 2.448(3) .
Er1 N2 2.516(3) .
Er1 Er1 3.8165(3) 3_567
Er2 O10 2.284(2) .
Er2 O9 2.285(2) .
Er2 O7 2.293(2) .
Er2 O8 2.311(3) .
Er2 O6 2.334(2) .
Er2 O11 2.349(3) .
Er2 N4 2.513(3) .
Er2 N3 2.520(3) .
O1 C2 1.328(4) .
O1 Er1 2.357(2) 3_567
O2 C11 1.268(4) .
O3 N4 1.383(4) .
O3 H3 0.8400 .
O4 C20 1.272(4) .
O5 C22 1.273(4) .
O6 C35 1.277(4) .
O7 C37 1.272(4) .
O8 C50 1.260(4) .
O9 C52 1.269(4) .
O10 C65 1.271(4) .
O11 C67 1.264(4) .
N1 C9 1.332(4) .
N1 C1 1.351(4) .
N2 C10 1.282(4) .
N2 N3 1.391(4) .
N3 C11 1.343(4) .
N4 C12 1.274(4) .
C1 C6 1.431(5) .
C1 C2 1.435(5) .
C2 C3 1.374(5) .
C3 C4 1.412(5) .
C3 H3A 0.9500 .
C4 C5 1.361(5) .
C4 H4 0.9500 .
C5 C6 1.409(5) .
C5 H5 0.9500 .
C6 C7 1.415(5) .
C7 C8 1.352(5) .
C7 H7 0.9500 .
C8 C9 1.420(5) .
C8 H8 0.9500 .
C9 C10 1.464(5) .
C10 H10 0.9500 .
C11 C12 1.495(5) .
C12 C13 1.498(5) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.384(6) .
C14 C19 1.385(5) .
C14 H14 0.9500 .
C15 C16 1.377(6) .
C15 H15 0.9500 .
C16 C17 1.368(6) .
C16 H16 0.9500 .
C17 C18 1.391(5) .
C17 H17 0.9500 .
C18 C19 1.392(5) .
C18 H18 0.9500 .
C19 C20 1.506(5) .
C20 C21 1.402(4) .
C21 C22 1.399(5) .
C21 H21 0.9500 .
C22 C23 1.499(5) .
C23 C28 1.380(6) .
C23 C24 1.389(5) .
C24 C25 1.386(5) .
C24 H24 0.9500 .
C25 C26 1.364(7) .
C25 H25 0.9500 .
C26 C27 1.383(7) .
C26 H26 0.9500 .
C27 C28 1.382(6) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.380(6) .
C29 C34 1.413(5) .
C29 H29 0.9500 .
C30 C31 1.383(7) .
C30 H30 0.9500 .
C31 C32 1.359(6) .
C31 H31 0.9500 .
C32 C33 1.390(6) .
C32 H32 0.9500 .
C33 C34 1.374(6) .
C33 H33 0.9500 .
C34 C35 1.495(5) .
C35 C36 1.392(5) .
C36 C37 1.403(5) .
C36 H36 0.9500 .
C37 C38 1.503(5) .
C38 C39 1.393(5) .
C38 C43 1.399(5) .
C39 C40 1.384(5) .
C39 H39 0.9500 .
C40 C41 1.396(5) .
C40 H40 0.9500 .
C41 C42 1.379(6) .
C41 H41 0.9500 .
C42 C43 1.392(5) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 C49 1.391(6) .
C44 C45 1.393(6) .
C44 H44 0.9500 .
C45 C46 1.333(8) .
C45 H45 0.9500 .
C46 C47 1.386(9) .
C46 H46 0.9500 .
C47 C48 1.398(7) .
C47 H47 0.9500 .
C48 C49 1.392(6) .
C48 H48 0.9500 .
C49 C50 1.506(5) .
C50 C51 1.413(5) .
C51 C52 1.397(5) .
C51 H51 0.9500 .
C52 C53 1.510(5) .
C53 C58 1.384(6) .
C53 C54 1.386(5) .
C54 C55 1.391(6) .
C54 H54 0.9500 .
C55 C56 1.367(7) .
C55 H55 0.9500 .
C56 C57 1.366(7) .
C56 H56 0.9500 .
C57 C58 1.387(6) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 C60 1.384(6) .
C59 C64 1.398(5) .
C59 H59 0.9500 .
C60 C61 1.396(6) .
C60 H60 0.9500 .
C61 C62 1.385(7) .
C61 H61 0.9500 .
C62 C63 1.376(6) .
C62 H62 0.9500 .
C63 C64 1.397(5) .
C63 H63 0.9500 .
C64 C65 1.497(5) .
C65 C66 1.404(5) .
C66 C67 1.409(5) .
C66 H66 0.9500 .
C67 C68 1.513(6) .
C67 C68' 1.525(5) .
C68 C69 1.3900 .
C68 C73 1.3900 .
C69 C70 1.3900 .
C69 H69 0.9500 .
C70 C71 1.3900 .
C70 H70 0.9500 .
C71 C72 1.3900 .
C71 H71 0.9500 .
C72 C73 1.3900 .
C72 H72 0.9500 .
C73 H73 0.9500 .
C68' C69' 1.3900 .
C68' C73' 1.3900 .
C69' C70' 1.3900 .
C69' H69' 0.9500 .
C70' C71' 1.3900 .
C70' H70' 0.9500 .
C71' C72' 1.3900 .
C71' H71' 0.9500 .
C72' C73' 1.3900 .
C72' H72' 0.9500 .
C73' H73' 0.9500 .
O12 C74 1.232(4) .
N5 C74 1.315(5) .
N5 C76 1.457(5) .
N5 C75 1.460(6) .
C74 H74 0.9500 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C74 H74 O1 0.95 2.59 3.092(4) 113.7 3_567
C10 H10 O10 0.95 2.22 3.119(4) 157.0 .
C3 H3A O2 0.95 2.44 3.132(4) 129.1 3_567
O3 H3 O6 0.84 1.99 2.654(4) 135.1 .
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
C10 N2 N3 C11 172.6(3) .
Er1 N2 N3 C11 -0.5(3) .
C10 N2 N3 Er2 -25.4(4) .
Er1 N2 N3 Er2 161.52(13) .
C9 N1 C1 C6 0.5(5) .
Er1 N1 C1 C6 -172.8(3) .
C9 N1 C1 C2 179.7(3) .
Er1 N1 C1 C2 6.5(4) .
Er1 O1 C2 C3 -43.4(4) 3_567
Er1 O1 C2 C3 170.1(3) .
Er1 O1 C2 C1 136.8(2) 3_567
Er1 O1 C2 C1 -9.7(4) .
N1 C1 C2 O1 1.7(5) .
C6 C1 C2 O1 -179.0(3) .
N1 C1 C2 C3 -178.0(3) .
C6 C1 C2 C3 1.3(5) .
O1 C2 C3 C4 178.7(3) .
C1 C2 C3 C4 -1.5(5) .
C2 C3 C4 C5 1.2(6) .
C3 C4 C5 C6 -0.5(6) .
C4 C5 C6 C7 -178.2(4) .
C4 C5 C6 C1 0.2(6) .
N1 C1 C6 C5 178.6(3) .
C2 C1 C6 C5 -0.6(5) .
N1 C1 C6 C7 -2.8(5) .
C2 C1 C6 C7 178.0(3) .
C5 C6 C7 C8 -179.8(4) .
C1 C6 C7 C8 1.7(6) .
C6 C7 C8 C9 1.5(6) .
C1 N1 C9 C8 3.0(5) .
Er1 N1 C9 C8 175.9(3) .
C1 N1 C9 C10 -173.8(3) .
Er1 N1 C9 C10 -0.8(4) .
C7 C8 C9 N1 -4.0(6) .
C7 C8 C9 C10 172.5(4) .
N3 N2 C10 C9 178.1(3) .
Er1 N2 C10 C9 -8.8(4) .
N1 C9 C10 N2 6.3(5) .
C8 C9 C10 N2 -170.3(3) .
Er1 O2 C11 N3 3.8(5) .
Er1 O2 C11 C12 -178.1(2) .
N2 N3 C11 O2 -2.0(4) .
Er2 N3 C11 O2 -165.9(3) .
N2 N3 C11 C12 179.9(3) .
Er2 N3 C11 C12 16.0(4) .
O3 N4 C12 C11 -179.7(3) .
Er2 N4 C12 C11 -1.9(4) .
O3 N4 C12 C13 0.6(5) .
Er2 N4 C12 C13 178.5(2) .
O2 C11 C12 N4 172.5(3) .
N3 C11 C12 N4 -9.2(4) .
O2 C11 C12 C13 -7.9(5) .
N3 C11 C12 C13 170.4(3) .
C19 C14 C15 C16 -0.8(8) .
C14 C15 C16 C17 0.2(9) .
C15 C16 C17 C18 0.6(8) .
C16 C17 C18 C19 -0.7(7) .
C15 C14 C19 C18 0.7(6) .
C15 C14 C19 C20 179.8(4) .
C17 C18 C19 C14 0.1(6) .
C17 C18 C19 C20 -178.9(4) .
Er1 O4 C20 C21 2.8(5) .
Er1 O4 C20 C19 -176.8(2) .
C14 C19 C20 O4 1.6(5) .
C18 C19 C20 O4 -179.4(3) .
C14 C19 C20 C21 -178.0(4) .
C18 C19 C20 C21 1.0(5) .
O4 C20 C21 C22 6.1(5) .
C19 C20 C21 C22 -174.4(3) .
Er1 O5 C22 C21 -21.6(6) .
Er1 O5 C22 C23 160.1(3) .
C20 C21 C22 O5 2.9(6) .
C20 C21 C22 C23 -178.9(3) .
O5 C22 C23 C28 -150.5(4) .
C21 C22 C23 C28 31.1(6) .
O5 C22 C23 C24 28.5(5) .
C21 C22 C23 C24 -149.9(4) .
C28 C23 C24 C25 -0.2(7) .
C22 C23 C24 C25 -179.2(4) .
C23 C24 C25 C26 1.7(9) .
C24 C25 C26 C27 -0.8(10) .
C25 C26 C27 C28 -1.7(11) .
C24 C23 C28 C27 -2.3(8) .
C22 C23 C28 C27 176.7(5) .
C26 C27 C28 C23 3.3(11) .
C34 C29 C30 C31 1.5(7) .
C29 C30 C31 C32 2.1(8) .
C30 C31 C32 C33 -4.4(9) .
C31 C32 C33 C34 3.0(8) .
C32 C33 C34 C29 0.7(7) .
C32 C33 C34 C35 179.0(4) .
C30 C29 C34 C33 -2.8(6) .
C30 C29 C34 C35 178.7(4) .
Er2 O6 C35 C36 10.5(6) .
Er2 O6 C35 C34 -173.1(3) .
C33 C34 C35 O6 160.2(4) .
C29 C34 C35 O6 -21.4(5) .
C33 C34 C35 C36 -23.2(6) .
C29 C34 C35 C36 155.2(4) .
O6 C35 C36 C37 6.5(6) .
C34 C35 C36 C37 -169.7(4) .
Er2 O7 C37 C36 -19.4(5) .
Er2 O7 C37 C38 160.9(2) .
C35 C36 C37 O7 -2.7(6) .
C35 C36 C37 C38 177.1(3) .
O7 C37 C38 C39 -15.3(5) .
C36 C37 C38 C39 164.9(3) .
O7 C37 C38 C43 166.7(3) .
C36 C37 C38 C43 -13.0(5) .
C43 C38 C39 C40 1.2(5) .
C37 C38 C39 C40 -176.9(3) .
C38 C39 C40 C41 -0.2(6) .
C39 C40 C41 C42 -0.8(6) .
C40 C41 C42 C43 0.8(6) .
C41 C42 C43 C38 0.3(6) .
C39 C38 C43 C42 -1.2(5) .
C37 C38 C43 C42 176.7(3) .
C49 C44 C45 C46 1.1(7) .
C44 C45 C46 C47 -1.3(8) .
C45 C46 C47 C48 0.6(8) .
C46 C47 C48 C49 0.4(8) .
C45 C44 C49 C48 -0.2(6) .
C45 C44 C49 C50 -180.0(4) .
C47 C48 C49 C44 -0.5(7) .
C47 C48 C49 C50 179.3(4) .
Er2 O8 C50 C51 -20.6(5) .
Er2 O8 C50 C49 157.8(2) .
C44 C49 C50 O8 -22.5(5) .
C48 C49 C50 O8 157.7(4) .
C44 C49 C50 C51 156.0(4) .
C48 C49 C50 C51 -23.8(6) .
O8 C50 C51 C52 -5.8(6) .
C49 C50 C51 C52 175.8(3) .
Er2 O9 C52 C51 36.6(5) .
Er2 O9 C52 C53 -143.5(2) .
C50 C51 C52 O9 -2.3(6) .
C50 C51 C52 C53 177.8(3) .
O9 C52 C53 C58 -19.9(5) .
C51 C52 C53 C58 160.0(4) .
O9 C52 C53 C54 155.4(4) .
C51 C52 C53 C54 -24.7(5) .
C58 C53 C54 C55 0.2(6) .
C52 C53 C54 C55 -175.1(4) .
C53 C54 C55 C56 -0.5(7) .
C54 C55 C56 C57 0.5(7) .
C55 C56 C57 C58 -0.2(7) .
C54 C53 C58 C57 0.1(6) .
C52 C53 C58 C57 175.6(4) .
C56 C57 C58 C53 -0.1(6) .
C64 C59 C60 C61 0.5(7) .
C59 C60 C61 C62 -0.8(7) .
C60 C61 C62 C63 0.5(7) .
C61 C62 C63 C64 0.1(6) .
C62 C63 C64 C59 -0.5(6) .
C62 C63 C64 C65 177.0(4) .
C60 C59 C64 C63 0.2(6) .
C60 C59 C64 C65 -177.5(4) .
Er2 O10 C65 C66 -35.2(5) .
Er2 O10 C65 C64 143.5(2) .
C63 C64 C65 O10 164.7(3) .
C59 C64 C65 O10 -17.7(5) .
C63 C64 C65 C66 -16.6(5) .
C59 C64 C65 C66 161.0(3) .
O10 C65 C66 C67 -5.3(6) .
C64 C65 C66 C67 176.1(3) .
Er2 O11 C67 C66 26.7(5) .
Er2 O11 C67 C68 -157.4(4) .
Er2 O11 C67 C68' -151.7(4) .
C65 C66 C67 O11 8.8(6) .
C65 C66 C67 C68 -166.7(5) .
C65 C66 C67 C68' -172.8(4) .
O11 C67 C68 C69 175.7(4) .
C66 C67 C68 C69 -8.4(7) .
O11 C67 C68 C73 -4.5(6) .
C66 C67 C68 C73 171.4(4) .
C73 C68 C69 C70 0.0 .
C67 C68 C69 C70 179.8(7) .
C68 C69 C70 C71 0.0 .
C69 C70 C71 C72 0.0 .
C70 C71 C72 C73 0.0 .
C71 C72 C73 C68 0.0 .
C69 C68 C73 C72 0.0 .
C67 C68 C73 C72 -179.8(7) .
O11 C67 C68' C69' 149.8(4) .
C66 C67 C68' C69' -28.7(6) .
O11 C67 C68' C73' -30.8(6) .
C66 C67 C68' C73' 150.7(4) .
C73' C68' C69' C70' 0.0 .
C67 C68' C69' C70' 179.4(7) .
C68' C69' C70' C71' 0.0 .
C69' C70' C71' C72' 0.0 .
C70' C71' C72' C73' 0.0 .
C71' C72' C73' C68' 0.0 .
C69' C68' C73' C72' 0.0 .
C67 C68' C73' C72' -179.5(6) .
Er1 O12 C74 N5 178.2(2) .
C76 N5 C74 O12 -176.8(4) .
C75 N5 C74 O12 0.0(6) .
