#------------------------------------------------------------------------------
#$Date: 2018-04-04 04:37:37 +0300 (Wed, 04 Apr 2018) $
#$Revision: 207220 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/04/7230408.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_7230408
loop_
_publ_author_name
'Qin, Yaru'
'Ge, Yu'
'Zhang, Shasha'
'Sun, Hao'
'Jing, Yu'
'Li, Yahong'
'Liu, Wei'
_publ_section_title
;
 A series of Ln4III clusters: Dy4 single molecule magnet and Tb4
 multi-responsive luminescent sensor for Fe3+,
 CrO42−/Cr2O72− and 4-nitroaniline
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              12641
_journal_paper_doi               10.1039/C8RA01485J
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C74 H78 Er4 N6 O26, 2(C H4 O)'
_chemical_formula_sum            'C76 H86 Er4 N6 O28'
_chemical_formula_weight         2200.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-03-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2018-03-20 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.222(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4131(7)
_cell_length_b                   11.8637(7)
_cell_length_c                   24.4580(14)
_cell_measurement_reflns_used    9784
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.30
_cell_volume                     3869.1(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      119.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60923
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.605
_diffrn_reflns_theta_min         2.399
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.381
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1101 before and 0.0528 after correction. The Ratio of minimum to maximum transmission is 0.8499. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.931
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8920
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+12.8581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0563
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7903
_reflns_number_total             8920
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ra01485j2.cif
_cod_data_source_block           mo_er4xws_0m
_cod_database_code               7230408
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C37A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Fixed Sof: C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C37A(0.5) H37D(0.5)
 H37E(0.5) H37F(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C24(H24A,H24B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C9(H9), C11(H11), C12(H12), C13(H13), C20(H20),
 C21(H21), C22(H22), C25(H25), C27(H27), C28(H28), C29(H29)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C37A(H37D,H37E,H37F)
4.d Idealised tetrahedral OH refined as rotating group:
 O14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.81618(2) 0.30112(2) 0.35695(2) 0.01276(5) Uani 1 1 d . . . . .
Er2 Er 0.90004(2) 0.07186(2) 0.45099(2) 0.01300(5) Uani 1 1 d . . . . .
O1 O 0.9476(2) 0.2373(2) 0.41452(11) 0.0139(6) Uani 1 1 d . . . . .
O2 O 0.9732(2) 0.2174(2) 0.52231(11) 0.0207(7) Uani 1 1 d . . . . .
O3 O 0.7507(2) 0.4676(2) 0.35320(12) 0.0190(6) Uani 1 1 d . . . . .
O4 O 0.5827(2) 0.6012(3) 0.32074(13) 0.0248(7) Uani 1 1 d . . . . .
O5 O 0.78769(19) 0.1055(2) 0.37245(11) 0.0141(6) Uani 1 1 d . . . . .
O6 O 0.6507(2) 0.2415(2) 0.32157(12) 0.0191(6) Uani 1 1 d . . . . .
O7 O 0.9348(2) -0.0268(2) 0.52989(11) 0.0166(6) Uani 1 1 d . . . . .
O8 O 1.0044(2) -0.0068(2) 0.63115(12) 0.0211(7) Uani 1 1 d . . . . .
O9 O 0.7745(2) 0.1526(2) 0.48880(11) 0.0178(6) Uani 1 1 d . . . . .
O10 O 0.7323(2) 0.3009(2) 0.43548(12) 0.0196(6) Uani 1 1 d . . . . .
O11 O 0.7881(2) 0.3427(3) 0.25546(12) 0.0246(7) Uani 1 1 d . . . . .
O12 O 0.8960(2) 0.2155(3) 0.28326(12) 0.0256(7) Uani 1 1 d . . . . .
O13 O 0.8658(3) 0.2510(3) 0.19553(13) 0.0314(8) Uani 1 1 d . . . . .
N1 N 0.9537(2) 0.4302(3) 0.34171(14) 0.0174(7) Uani 1 1 d . . . . .
N2 N 0.7870(3) -0.0875(3) 0.45095(15) 0.0229(8) Uani 1 1 d . . . . .
N3 N 0.8498(3) 0.2694(3) 0.24317(15) 0.0211(8) Uani 1 1 d . . . . .
C1 C 1.0195(3) 0.3019(3) 0.44300(17) 0.0158(8) Uani 1 1 d . . . . .
C2 C 1.0334(3) 0.2953(4) 0.50006(18) 0.0210(9) Uani 1 1 d . . . . .
C3 C 0.9476(4) 0.2395(4) 0.57667(17) 0.0264(10) Uani 1 1 d . . . . .
H3A H 0.9241 0.3174 0.5789 0.040 Uiso 1 1 calc GR . . . .
H3B H 1.0069 0.2284 0.6033 0.040 Uiso 1 1 calc GR . . . .
H3C H 0.8944 0.1878 0.5851 0.040 Uiso 1 1 calc GR . . . .
C4 C 1.1041(3) 0.3632(4) 0.53078(19) 0.0247(10) Uani 1 1 d . . . . .
H4 H 1.1118 0.3596 0.5698 0.030 Uiso 1 1 calc R . . . .
C5 C 1.1624(3) 0.4355(4) 0.5034(2) 0.0286(11) Uani 1 1 d . . . . .
H5 H 1.2112 0.4813 0.5238 0.034 Uiso 1 1 calc R . . . .
C6 C 1.1501(3) 0.4419(4) 0.44634(19) 0.0252(10) Uani 1 1 d . . . . .
H6 H 1.1907 0.4918 0.4280 0.030 Uiso 1 1 calc R . . . .
C7 C 1.0782(3) 0.3752(4) 0.41583(18) 0.0193(9) Uani 1 1 d . . . . .
C8 C 1.0567(3) 0.3856(4) 0.35439(17) 0.0191(9) Uani 1 1 d . . . . .
H8A H 1.1056 0.4374 0.3400 0.023 Uiso 1 1 calc R . . . .
H8B H 1.0625 0.3110 0.3369 0.023 Uiso 1 1 calc R . . . .
C9 C 0.9470(3) 0.5315(4) 0.32373(16) 0.0178(9) Uani 1 1 d . . . . .
H9 H 1.0082 0.5676 0.3180 0.021 Uiso 1 1 calc R . . . .
C10 C 0.8561(3) 0.5975(3) 0.31108(17) 0.0170(9) Uani 1 1 d . . . . .
C11 C 0.8640(3) 0.6983(4) 0.28225(17) 0.0232(10) Uani 1 1 d . . . . .
H11 H 0.9280 0.7227 0.2737 0.028 Uiso 1 1 calc R . . . .
C12 C 0.7806(4) 0.7631(4) 0.26593(18) 0.0237(10) Uani 1 1 d . . . . .
H12 H 0.7863 0.8299 0.2451 0.028 Uiso 1 1 calc R . . . .
C13 C 0.6878(4) 0.7287(4) 0.28050(18) 0.0235(10) Uani 1 1 d . . . . .
H13 H 0.6300 0.7731 0.2698 0.028 Uiso 1 1 calc R . . . .
C14 C 0.6786(3) 0.6314(4) 0.31010(17) 0.0184(9) Uani 1 1 d . . . . .
C15 C 0.7624(3) 0.5614(3) 0.32603(16) 0.0173(9) Uani 1 1 d . . . . .
C16 C 0.5706(3) 0.5779(4) 0.37753(19) 0.0268(10) Uani 1 1 d . . . . .
H16A H 0.4999 0.5621 0.3811 0.040 Uiso 1 1 calc GR . . . .
H16B H 0.5924 0.6434 0.4001 0.040 Uiso 1 1 calc GR . . . .
H16C H 0.6114 0.5123 0.3899 0.040 Uiso 1 1 calc GR . . . .
C17 C 0.6943(3) 0.0650(3) 0.35991(16) 0.0148(8) Uani 1 1 d . . . . .
C18 C 0.6185(3) 0.1343(3) 0.33400(17) 0.0172(9) Uani 1 1 d . . . . .
C19 C 0.5783(3) 0.3147(4) 0.2917(2) 0.0267(10) Uani 1 1 d . . . . .
H19A H 0.5222 0.3277 0.3135 0.040 Uiso 1 1 calc GR . . . .
H19B H 0.5533 0.2794 0.2566 0.040 Uiso 1 1 calc GR . . . .
H19C H 0.6101 0.3869 0.2846 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.5216(3) 0.0974(4) 0.32102(18) 0.0219(10) Uani 1 1 d . . . . .
H20 H 0.4721 0.1464 0.3034 0.026 Uiso 1 1 calc R . . . .
C21 C 0.4973(3) -0.0119(4) 0.3340(2) 0.0260(10) Uani 1 1 d . . . . .
H21 H 0.4303 -0.0378 0.3261 0.031 Uiso 1 1 calc R . . . .
C22 C 0.5695(3) -0.0832(4) 0.35807(18) 0.0224(9) Uani 1 1 d . . . . .
H22 H 0.5522 -0.1585 0.3662 0.027 Uiso 1 1 calc R . . . .
C23 C 0.6676(3) -0.0466(3) 0.37069(17) 0.0167(9) Uani 1 1 d . . . . .
C24 C 0.7455(3) -0.1282(3) 0.39667(18) 0.0215(9) Uani 1 1 d . . . . .
H24A H 0.7146 -0.2032 0.4003 0.026 Uiso 1 1 calc R . . . .
H24B H 0.8001 -0.1362 0.3728 0.026 Uiso 1 1 calc R . . . .
C25 C 0.7474(3) -0.1284(4) 0.49213(19) 0.0246(10) Uani 1 1 d . . . . .
H25 H 0.6939 -0.1805 0.4844 0.030 Uiso 1 1 calc R . . . .
C26 C 0.7777(3) -0.1017(4) 0.54989(19) 0.0233(10) Uani 1 1 d . . . . .
C27 C 0.7159(4) -0.1301(5) 0.5905(2) 0.0359(13) Uani 1 1 d . . . . .
H27 H 0.6525 -0.1642 0.5804 0.043 Uiso 1 1 calc R . . . .
C28 C 0.7468(4) -0.1088(5) 0.6448(2) 0.0402(14) Uani 1 1 d . . . . .
H28 H 0.7030 -0.1248 0.6718 0.048 Uiso 1 1 calc R . . . .
C29 C 0.8414(4) -0.0641(4) 0.6608(2) 0.0323(11) Uani 1 1 d . . . . .
H29 H 0.8622 -0.0491 0.6985 0.039 Uiso 1 1 calc R . . . .
C30 C 0.9037(3) -0.0422(4) 0.62189(18) 0.0225(10) Uani 1 1 d . . . . .
C31 C 0.8716(3) -0.0550(4) 0.56572(17) 0.0194(9) Uani 1 1 d . . . . .
C32 C 1.0371(4) 0.0252(4) 0.68657(18) 0.0279(11) Uani 1 1 d . . . . .
H32A H 1.0257 -0.0372 0.7114 0.042 Uiso 1 1 calc GR . . . .
H32B H 0.9994 0.0915 0.6965 0.042 Uiso 1 1 calc GR . . . .
H32C H 1.1088 0.0433 0.6898 0.042 Uiso 1 1 calc GR . . . .
C33 C 0.7170(3) 0.2331(3) 0.47338(17) 0.0174(9) Uani 1 1 d . . . . .
C34 C 0.6232(3) 0.2458(4) 0.50348(19) 0.0241(10) Uani 1 1 d . . . . .
C35 C 0.6569(4) 0.2563(5) 0.5655(2) 0.0386(13) Uani 1 1 d . . . . .
H35A H 0.6977 0.1907 0.5778 0.058 Uiso 1 1 calc GR . . . .
H35B H 0.5978 0.2597 0.5857 0.058 Uiso 1 1 calc GR . . . .
H35C H 0.6967 0.3252 0.5724 0.058 Uiso 1 1 calc GR . . . .
C36 C 0.5621(4) 0.1373(5) 0.4937(2) 0.0364(13) Uani 1 1 d . . . . .
H36A H 0.5428 0.1275 0.4542 0.055 Uiso 1 1 calc GR . . . .
H36B H 0.5017 0.1420 0.5129 0.055 Uiso 1 1 calc GR . . . .
H36C H 0.6028 0.0728 0.5078 0.055 Uiso 1 1 calc GR . . . .
C37 C 0.5504(8) 0.3347(9) 0.4747(5) 0.024(2) Uani 0.5 1 d . U P A 1
H37A H 0.5830 0.4087 0.4763 0.037 Uiso 0.5 1 calc GR . P A 1
H37B H 0.4894 0.3384 0.4934 0.037 Uiso 0.5 1 calc GR . P A 1
H37C H 0.5327 0.3131 0.4361 0.037 Uiso 0.5 1 calc GR . P A 1
O14 O 0.3812(3) 0.4749(3) 0.2893(2) 0.0605(12) Uani 1 1 d . . . . .
H14 H 0.4346 0.5062 0.2824 0.091 Uiso 1 1 calc GR . . . .
C38 C 0.3089(4) 0.5572(5) 0.2963(3) 0.0476(15) Uani 1 1 d . . . . .
H38A H 0.2602 0.5601 0.2634 0.071 Uiso 1 1 calc GR . . . .
H38B H 0.3416 0.6307 0.3020 0.071 Uiso 1 1 calc GR . . . .
H38C H 0.2743 0.5383 0.3284 0.071 Uiso 1 1 calc GR . . . .
C37A C 0.5723(9) 0.3570(9) 0.4907(5) 0.030(3) Uani 0.5 1 d . U P A 2
H37D H 0.6201 0.4184 0.4999 0.044 Uiso 0.5 1 calc GR . P A 2
H37E H 0.5154 0.3648 0.5125 0.044 Uiso 0.5 1 calc GR . P A 2
H37F H 0.5481 0.3604 0.4515 0.044 Uiso 0.5 1 calc GR . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Er1 O5 72.76(9) . .
O1 Er1 O6 138.85(9) . .
O1 Er1 O10 84.24(10) . .
O1 Er1 O11 134.56(10) . .
O1 Er1 O12 86.88(10) . .
O1 Er1 N1 75.87(10) . .
O1 Er1 N3 111.29(10) . .
O3 Er1 O1 128.17(10) . .
O3 Er1 O5 145.47(10) . .
O3 Er1 O6 84.16(10) . .
O3 Er1 O10 78.79(10) . .
O3 Er1 O11 76.26(10) . .
O3 Er1 O12 124.30(10) . .
O3 Er1 N1 74.47(11) . .
O3 Er1 N3 100.55(11) . .
O5 Er1 O6 67.24(9) . .
O5 Er1 O11 109.70(10) . .
O5 Er1 O12 78.55(10) . .
O5 Er1 N1 139.93(10) . .
O5 Er1 N3 94.05(10) . .
O6 Er1 O11 70.65(10) . .
O6 Er1 O12 94.25(11) . .
O6 Er1 N1 144.04(10) . .
O6 Er1 N3 81.32(10) . .
O10 Er1 O5 76.59(10) . .
O10 Er1 O6 77.67(10) . .
O10 Er1 O11 141.18(10) . .
O10 Er1 O12 155.08(10) . .
O10 Er1 N1 124.31(11) . .
O10 Er1 N3 158.95(10) . .
O11 Er1 N3 25.73(10) . .
O12 Er1 O11 51.57(10) . .
O12 Er1 N1 75.43(11) . .
O12 Er1 N3 25.84(10) . .
N1 Er1 O11 76.30(11) . .
N1 Er1 N3 74.76(10) . .
O1 Er2 O2 65.43(9) . .
O1 Er2 O5 73.41(9) . .
O1 Er2 O7 88.60(10) . 3_756
O1 Er2 O8 76.82(9) . 3_756
O1 Er2 N2 151.00(11) . .
O2 Er2 O8 122.45(9) . 3_756
O5 Er2 O2 127.27(9) . .
O5 Er2 O8 75.27(9) . 3_756
O5 Er2 N2 77.63(11) . .
O7 Er2 O1 137.73(10) . .
O7 Er2 O2 74.19(10) 3_756 .
O7 Er2 O2 74.96(10) . .
O7 Er2 O5 147.38(10) . .
O7 Er2 O5 137.14(9) 3_756 .
O7 Er2 O7 66.24(12) . 3_756
O7 Er2 O8 62.70(9) 3_756 3_756
O7 Er2 O8 115.46(9) . 3_756
O7 Er2 N2 70.62(11) . .
O7 Er2 N2 114.29(11) 3_756 .
O9 Er2 O1 92.77(10) . .
O9 Er2 O2 71.29(10) . .
O9 Er2 O5 79.56(10) . .
O9 Er2 O7 87.92(10) . .
O9 Er2 O7 141.19(10) . 3_756
O9 Er2 O8 154.58(10) . 3_756
O9 Er2 N2 80.46(11) . .
Er1 O1 Er2 107.45(11) . .
C1 O1 Er1 126.2(2) . .
C1 O1 Er2 119.8(2) . .
C2 O2 Er2 112.3(2) . .
C2 O2 C3 117.0(3) . .
C3 O2 Er2 129.8(3) . .
C15 O3 Er1 136.5(3) . .
C14 O4 C16 115.7(3) . .
Er2 O5 Er1 101.29(10) . .
C17 O5 Er1 118.1(2) . .
C17 O5 Er2 128.8(2) . .
C18 O6 Er1 119.3(2) . .
C18 O6 C19 117.1(3) . .
C19 O6 Er1 123.4(2) . .
Er2 O7 Er2 113.76(12) . 3_756
C31 O7 Er2 118.8(2) . 3_756
C31 O7 Er2 127.3(2) . .
C30 O8 Er2 109.3(2) . 3_756
C30 O8 C32 115.0(3) . .
C32 O8 Er2 132.9(3) . 3_756
C33 O9 Er2 132.0(3) . .
C33 O10 Er1 137.7(3) . .
N3 O11 Er1 93.9(2) . .
N3 O12 Er1 98.4(2) . .
C8 N1 Er1 116.4(2) . .
C9 N1 Er1 127.7(3) . .
C9 N1 C8 115.9(4) . .
C24 N2 Er2 115.7(3) . .
C25 N2 Er2 127.3(3) . .
C25 N2 C24 116.0(4) . .
O11 N3 Er1 60.4(2) . .
O11 N3 O12 116.1(3) . .
O12 N3 Er1 55.80(19) . .
O13 N3 Er1 176.9(3) . .
O13 N3 O11 122.5(4) . .
O13 N3 O12 121.4(4) . .
O1 C1 C2 119.5(4) . .
O1 C1 C7 120.9(4) . .
C2 C1 C7 119.6(4) . .
O2 C2 C1 114.4(4) . .
O2 C2 C4 124.5(4) . .
C1 C2 C4 121.1(4) . .
O2 C3 H3A 109.5 . .
O2 C3 H3B 109.5 . .
O2 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4 120.5 . .
C5 C4 C2 118.9(4) . .
C5 C4 H4 120.5 . .
C4 C5 H5 119.7 . .
C4 C5 C6 120.5(4) . .
C6 C5 H5 119.7 . .
C5 C6 H6 119.8 . .
C5 C6 C7 120.3(4) . .
C7 C6 H6 119.8 . .
C1 C7 C6 119.5(4) . .
C1 C7 C8 118.2(4) . .
C6 C7 C8 122.2(4) . .
N1 C8 C7 108.2(3) . .
N1 C8 H8A 110.1 . .
N1 C8 H8B 110.1 . .
C7 C8 H8A 110.1 . .
C7 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
N1 C9 H9 116.4 . .
N1 C9 C10 127.2(4) . .
C10 C9 H9 116.4 . .
C11 C10 C9 117.4(4) . .
C11 C10 C15 120.5(4) . .
C15 C10 C9 122.1(4) . .
C10 C11 H11 119.4 . .
C12 C11 C10 121.2(4) . .
C12 C11 H11 119.4 . .
C11 C12 H12 120.6 . .
C11 C12 C13 118.8(4) . .
C13 C12 H12 120.6 . .
C12 C13 H13 119.5 . .
C14 C13 C12 121.0(4) . .
C14 C13 H13 119.5 . .
O4 C14 C15 121.4(4) . .
C13 C14 O4 117.0(4) . .
C13 C14 C15 121.5(4) . .
O3 C15 C10 123.1(4) . .
O3 C15 C14 120.0(4) . .
C10 C15 C14 116.9(4) . .
O4 C16 H16A 109.5 . .
O4 C16 H16B 109.5 . .
O4 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O5 C17 C18 120.3(4) . .
O5 C17 C23 122.9(4) . .
C18 C17 C23 116.8(4) . .
O6 C18 C17 114.1(3) . .
C20 C18 O6 123.3(4) . .
C20 C18 C17 122.5(4) . .
O6 C19 H19A 109.5 . .
O6 C19 H19B 109.5 . .
O6 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20 120.5 . .
C18 C20 C21 119.0(4) . .
C21 C20 H20 120.5 . .
C20 C21 H21 119.8 . .
C22 C21 C20 120.3(4) . .
C22 C21 H21 119.8 . .
C21 C22 H22 119.6 . .
C21 C22 C23 120.8(4) . .
C23 C22 H22 119.6 . .
C17 C23 C24 120.2(4) . .
C22 C23 C17 120.5(4) . .
C22 C23 C24 119.2(4) . .
N2 C24 C23 110.3(3) . .
N2 C24 H24A 109.6 . .
N2 C24 H24B 109.6 . .
C23 C24 H24A 109.6 . .
C23 C24 H24B 109.6 . .
H24A C24 H24B 108.1 . .
N2 C25 H25 117.2 . .
N2 C25 C26 125.5(4) . .
C26 C25 H25 117.2 . .
C27 C26 C25 120.6(4) . .
C31 C26 C25 120.2(4) . .
C31 C26 C27 119.0(4) . .
C26 C27 H27 119.9 . .
C28 C27 C26 120.2(5) . .
C28 C27 H27 119.9 . .
C27 C28 H28 119.6 . .
C27 C28 C29 120.9(5) . .
C29 C28 H28 119.6 . .
C28 C29 H29 120.4 . .
C30 C29 C28 119.1(5) . .
C30 C29 H29 120.4 . .
C29 C30 O8 126.6(4) . .
C29 C30 C31 121.3(4) . .
C31 C30 O8 112.1(4) . .
O7 C31 C26 122.7(4) . .
O7 C31 C30 118.0(4) . .
C26 C31 C30 119.2(4) . .
O8 C32 H32A 109.5 . .
O8 C32 H32B 109.5 . .
O8 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O9 C33 O10 124.1(4) . .
O9 C33 C34 116.0(4) . .
O10 C33 C34 119.9(4) . .
C33 C34 C35 108.2(4) . .
C33 C34 C37 111.0(5) . .
C35 C34 C37 119.7(6) . .
C36 C34 C33 107.2(4) . .
C36 C34 C35 108.4(4) . .
C36 C34 C37 101.6(5) . .
C37A C34 C33 111.4(5) . .
C37A C34 C35 102.2(6) . .
C37A C34 C36 118.9(6) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C38 O14 H14 109.5 . .
O14 C38 H38A 109.5 . .
O14 C38 H38B 109.5 . .
O14 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C34 C37A H37D 109.5 . .
C34 C37A H37E 109.5 . .
C34 C37A H37F 109.5 . .
H37D C37A H37E 109.5 . .
H37D C37A H37F 109.5 . .
H37E C37A H37F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1 2.264(3) .
Er1 O3 2.160(3) .
Er1 O5 2.389(3) .
Er1 O6 2.400(3) .
Er1 O10 2.328(3) .
Er1 O11 2.519(3) .
Er1 O12 2.417(3) .
Er1 N1 2.457(3) .
Er1 N3 2.891(4) .
Er2 O1 2.276(3) .
Er2 O2 2.572(3) .
Er2 O5 2.344(3) .
Er2 O7 2.277(3) 3_756
Er2 O7 2.262(3) .
Er2 O8 2.614(3) 3_756
Er2 O9 2.224(3) .
Er2 N2 2.424(4) .
O1 C1 1.362(5) .
O2 C2 1.377(5) .
O2 C3 1.433(5) .
O3 C15 1.314(5) .
O4 C14 1.386(5) .
O4 C16 1.443(5) .
O5 C17 1.346(5) .
O6 C18 1.387(5) .
O6 C19 1.442(5) .
O7 Er2 2.277(3) 3_756
O7 C31 1.327(5) .
O8 Er2 2.614(3) 3_756
O8 C30 1.410(5) .
O8 C32 1.430(5) .
O9 C33 1.259(5) .
O10 C33 1.261(5) .
O11 N3 1.258(5) .
O12 N3 1.274(5) .
O13 N3 1.227(4) .
N1 C8 1.481(5) .
N1 C9 1.280(5) .
N2 C24 1.464(5) .
N2 C25 1.284(6) .
C1 C2 1.390(6) .
C1 C7 1.390(6) .
C2 C4 1.399(6) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4 0.9500 .
C4 C5 1.382(6) .
C5 H5 0.9500 .
C5 C6 1.390(6) .
C6 H6 0.9500 .
C6 C7 1.399(6) .
C7 C8 1.504(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9 0.9500 .
C9 C10 1.453(6) .
C10 C11 1.398(6) .
C10 C15 1.413(6) .
C11 H11 0.9500 .
C11 C12 1.381(6) .
C12 H12 0.9500 .
C12 C13 1.391(6) .
C13 H13 0.9500 .
C13 C14 1.375(6) .
C14 C15 1.418(6) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.404(5) .
C17 C23 1.404(6) .
C18 C20 1.375(6) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20 0.9500 .
C20 C21 1.382(6) .
C21 H21 0.9500 .
C21 C22 1.370(6) .
C22 H22 0.9500 .
C22 C23 1.388(6) .
C23 C24 1.513(6) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25 0.9500 .
C25 C26 1.462(6) .
C26 C27 1.402(6) .
C26 C31 1.392(6) .
C27 H27 0.9500 .
C27 C28 1.370(7) .
C28 H28 0.9500 .
C28 C29 1.392(7) .
C29 H29 0.9500 .
C29 C30 1.358(6) .
C30 C31 1.403(6) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.532(6) .
C34 C35 1.541(7) .
C34 C36 1.532(7) .
C34 C37 1.554(11) .
C34 C37A 1.502(12) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
O14 H14 0.8400 .
O14 C38 1.399(6) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C37A H37D 0.9800 .
C37A H37E 0.9800 .
C37A H37F 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
C16 H16C O3 0.98 2.22 2.865(5) 121.9 .
C19 H19A O14 0.98 2.60 3.251(6) 124.4 .
C19 H19C O3 0.98 2.57 3.185(5) 120.9 .
C32 H32A O12 0.98 2.36 3.060(6) 127.8 3_756
C32 H32B O13 0.98 2.59 3.534(6) 162.5 4_566
O14 H14 O4 0.84 2.39 3.114(5) 145.3 .
