#------------------------------------------------------------------------------
#$Date: 2016-11-11 08:38:39 +0200 (Fri, 11 Nov 2016) $
#$Revision: 188395 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/70/7227080.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_7227080
loop_
_publ_author_name
'D'Vries, Richard Fernando'
'Gómez, Germán'
'Lionello, Diego E.'
'Fuertes, Cecilia'
'Soler-Illia, Galo'
'Ellena, Javier A.'
_publ_section_title
;
 Luminescence, Chemical Sensing and Mechanical Properties of Crystalline
 Materials Based on Lanthanide-Sulfonate Coordination Polymers
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA23516F
_journal_year                    2016
_chemical_formula_moiety         'C44 H28 Er2 N4 O15 S4, 3(H2 O)'
_chemical_formula_sum            'C44 H34 Er2 N4 O18 S4'
_chemical_formula_weight         1369.51
_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   mixed
_audit_creation_date             2015-10-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-05-03 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.030(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2425(8)
_cell_length_b                   17.0358(9)
_cell_length_c                   18.8857(10)
_cell_measurement_reflns_used    9276
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      1.6
_cell_measurement_theta_min      26.4
_cell_volume                     4525.5(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 20015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0514
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            129298
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_min         1.619
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.953
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0687 before and 0.0519 after correction.
The Ratio of minimum to maximum transmission is 0.8255.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_description       needle
_exptl_crystal_F_000             2680
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         9276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0214P)²+10.2461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7853
_reflns_number_total             9276
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra23516f2.cif
_cod_data_source_block           Phase3-Er
_cod_database_code               7227080
_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   0.858
_shelx_estimated_absorpt_t_min   0.415
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O16(H16A,H16B,O17,H17A,H17B,O18,H18A,H18B)
2.b Rotating group:
 O15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C14(H14), C15(H15),
 C17(H17), C19(H19), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28),
  C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38),
 C40(H40), C41(H41), C42(H42)
;
_shelx_shelxl_version_number     2014/7
_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
C1 C -0.2368(3) 0.2603(2) 0.25319(19) 0.0185(7) Uani 1 1 d .
C2 C -0.2080(3) 0.2686(2) 0.32498(19) 0.0197(7) Uani 1 1 d .
H2 H -0.1928 0.3178 0.3447 0.024 Uiso 1 1 calc R
C3 C -0.2014(3) 0.2009(2) 0.36915(18) 0.0201(7) Uani 1 1 d .
C4 C -0.6739(3) 0.2932(2) -0.05534(19) 0.0219(8) Uani 1 1 d .
H4 H -0.6632 0.2442 -0.0338 0.026 Uiso 1 1 calc R
C5 C -0.6635(3) 0.3596(2) -0.01477(19) 0.0228(8) Uani 1 1 d .
C6 C -0.6779(3) 0.4345(2) -0.0465(2) 0.0322(9) Uani 1 1 d .
H6 H -0.6680 0.4793 -0.0181 0.039 Uiso 1 1 calc R
C7 C -0.2062(3) 0.0586(2) 0.3815(2) 0.0326(10) Uani 1 1 d .
H7 H -0.2164 0.0091 0.3611 0.039 Uiso 1 1 calc R
C8 C -0.2205(3) 0.1260(2) 0.33724(19) 0.0222(8) Uani 1 1 d .
C9 C -0.2551(3) 0.1201(2) 0.26246(18) 0.0219(8) Uani 1 1 d .
H9 H -0.2692 0.0712 0.2417 0.026 Uiso 1 1 calc R
C10 C -0.2677(2) 0.1865(2) 0.22112(18) 0.0186(7) Uani 1 1 d .
C11 C -0.4099(2) 0.2853(2) -0.03885(18) 0.0183(7) Uani 1 1 d .
C12 C -0.4121(3) 0.3541(2) -0.07695(19) 0.0234(8) Uani 1 1 d .
H12 H -0.3955 0.4010 -0.0530 0.028 Uiso 1 1 calc R
C13 C -0.4393(3) 0.3544(2) -0.15226(19) 0.0219(8) Uani 1 1 d .
C14 C 0.0692(3) 0.0774(2) 0.3061(2) 0.0305(9) Uani 1 1 d .
H14 H 0.0853 0.0297 0.3289 0.037 Uiso 1 1 calc R
C15 C 0.0541(3) 0.0809(2) 0.2329(2) 0.0292(9) Uani 1 1 d .
H15 H 0.0617 0.0361 0.2062 0.035 Uiso 1 1 calc R
C16 C 0.0270(3) 0.1518(2) 0.19780(19) 0.0233(8) Uani 1 1 d .
C17 C 0.0129(3) 0.2182(2) 0.23533(19) 0.0240(8) Uani 1 1 d .
H17 H -0.0083 0.2640 0.2112 0.029 Uiso 1 1 calc R
C18 C -0.4693(3) 0.2831(2) -0.18862(19) 0.0207(8) Uani 1 1 d .
C19 C -0.4783(3) 0.2149(2) -0.14753(19) 0.0220(8) Uani 1 1 d .
H19 H -0.5037 0.1692 -0.1697 0.026 Uiso 1 1 calc R
C20 C -0.4494(2) 0.2165(2) -0.07518(18) 0.0187(7) Uani 1 1 d .
C21 C -0.4651(3) 0.3703(3) 0.2718(2) 0.0358(10) Uani 1 1 d .
H21 H -0.4675 0.4105 0.2382 0.043 Uiso 1 1 calc R
C22 C -0.4551(4) 0.3898(3) 0.3448(2) 0.0464(12) Uani 1 1 d .
H22 H -0.4528 0.4420 0.3591 0.056 Uiso 1 1 calc R
C23 C -0.4489(4) 0.3315(3) 0.3944(2) 0.0483(13) Uani 1 1 d .
H23 H -0.4413 0.3439 0.4430 0.058 Uiso 1 1 calc R
C24 C -0.4540(3) 0.2531(3) 0.3730(2) 0.0335(10) Uani 1 1 d .
C25 C -0.4469(3) 0.1889(3) 0.4222(2) 0.0449(12) Uani 1 1 d .
H25 H -0.4370 0.1989 0.4712 0.054 Uiso 1 1 calc R
C26 C -0.4543(3) 0.1142(3) 0.3986(2) 0.0436(12) Uani 1 1 d .
H26 H -0.4481 0.0733 0.4317 0.052 Uiso 1 1 calc R
C27 C -0.4717(3) 0.0964(3) 0.3233(2) 0.0327(10) Uani 1 1 d .
C28 C -0.4861(4) 0.0198(3) 0.2959(3) 0.0451(12) Uani 1 1 d .
H28 H -0.4834 -0.0229 0.3268 0.054 Uiso 1 1 calc R
C29 C -0.5039(4) 0.0090(3) 0.2239(3) 0.0489(13) Uani 1 1 d .
H29 H -0.5152 -0.0412 0.2052 0.059 Uiso 1 1 calc R
C30 C -0.5054(3) 0.0730(2) 0.1781(2) 0.0332(10) Uani 1 1 d .
H30 H -0.5169 0.0639 0.1289 0.040 Uiso 1 1 calc R
C31 C -0.4762(3) 0.1583(2) 0.27342(19) 0.0244(8) Uani 1 1 d .
C32 C -0.4668(3) 0.2377(2) 0.2987(2) 0.0245(8) Uani 1 1 d .
C33 C -0.1754(3) 0.3856(2) -0.0062(2) 0.0309(9) Uani 1 1 d .
H33 H -0.1668 0.3972 0.0425 0.037 Uiso 1 1 calc R
C34 C -0.1732(3) 0.4473(3) -0.0545(2) 0.0368(10) Uani 1 1 d .
H34 H -0.1632 0.4985 -0.0379 0.044 Uiso 1 1 calc R
C35 C -0.1858(3) 0.4318(3) -0.1261(2) 0.0379(11) Uani 1 1 d .
H35 H -0.1864 0.4726 -0.1589 0.045 Uiso 1 1 calc R
C36 C -0.1980(3) 0.3543(2) -0.1502(2) 0.0291(9) Uani 1 1 d .
C37 C -0.2097(3) 0.3326(3) -0.2240(2) 0.0396(11) Uani 1 1 d .
H37 H -0.2102 0.3715 -0.2586 0.047 Uiso 1 1 calc R
C38 C -0.2201(3) 0.2573(3) -0.2447(2) 0.0437(12) Uani 1 1 d .
H38 H -0.2278 0.2451 -0.2932 0.052 Uiso 1 1 calc R
C39 C -0.2195(3) 0.1957(3) -0.1933(2) 0.0331(10) Uani 1 1 d .
C40 C -0.2279(4) 0.1156(3) -0.2117(2) 0.0480(13) Uani 1 1 d .
H40 H -0.2331 0.1005 -0.2594 0.058 Uiso 1 1 calc R
C41 C -0.2285(4) 0.0605(3) -0.1598(3) 0.0485(13) Uani 1 1 d .
H41 H -0.2337 0.0075 -0.1717 0.058 Uiso 1 1 calc R
C42 C -0.2212(3) 0.0844(2) -0.0885(2) 0.0362(10) Uani 1 1 d .
H42 H -0.2228 0.0462 -0.0536 0.043 Uiso 1 1 calc R
C43 C -0.2101(3) 0.2145(2) -0.1196(2) 0.0256(8) Uani 1 1 d .
C44 C -0.1981(3) 0.2949(2) -0.0978(2) 0.0238(8) Uani 1 1 d .
O1 O -0.18625(18) 0.30908(15) 0.13631(13) 0.0250(6) Uani 1 1 d .
O2 O -0.1893(2) 0.40511(15) 0.23076(14) 0.0301(6) Uani 1 1 d .
O3 O -0.33713(18) 0.35478(14) 0.16461(13) 0.0233(6) Uani 1 1 d .
O4 O -0.52639(19) 0.38044(16) 0.09246(14) 0.0306(6) Uani 1 1 d .
O5 O -0.62416(19) 0.26994(15) 0.09897(14) 0.0262(6) Uani 1 1 d .
O6 O -0.6891(2) 0.40156(18) 0.11275(15) 0.0402(8) Uani 1 1 d .
O7 O -0.31053(17) 0.18676(14) 0.15148(12) 0.0200(5) Uani 1 1 d .
O8 O -0.35828(18) 0.11504(15) 0.01069(13) 0.0244(6) Uani 1 1 d .
O9 O -0.50575(19) 0.07256(15) -0.06196(13) 0.0274(6) Uani 1 1 d .
O10 O -0.50802(18) 0.16294(15) 0.03756(13) 0.0245(6) Uani 1 1 d .
O11 O 0.1030(2) 0.19526(19) 0.08775(16) 0.0393(7) Uani 1 1 d .
O12 O -0.06595(18) 0.20464(16) 0.07818(14) 0.0277(6) Uani 1 1 d .
O13 O 0.0076(2) 0.07642(17) 0.07746(15) 0.0370(7) Uani 1 1 d .
O14 O -0.37043(17) 0.27914(14) 0.03076(12) 0.0201(5) Uani 1 1 d .
O15 O -0.1859(2) 0.07502(16) 0.08507(16) 0.0362(7) Uani 1 1 d .
H15A H -0.1897 0.0650 0.1297 0.054 Uiso 1 1 d GR
H15B H -0.1275 0.0673 0.0786 0.054 Uiso 1 1 d GR
O16 O 0.0914(2) 0.37135(17) 0.1072(3) 0.146(3) Uani 1 1 d .
H16A H 0.0955 0.3770 0.1523 0.219 Uiso 1 1 d G
H16B H 0.1351 0.3976 0.0923 0.219 Uiso 1 1 d G
O17 O 0.7118(2) 0.94251(16) 0.0648(2) 0.0686(12) Uani 1 1 d G
H17A H 0.6878 0.9575 0.1010 0.103 Uiso 1 1 d G
H17B H 0.6914 0.9716 0.0291 0.103 Uiso 1 1 d G
O18 O 0.2739(2) 0.11592(15) 0.0726(3) 0.0756(13) Uani 1 1 d G
H18A H 0.2189 0.1322 0.0777 0.113 Uiso 1 1 d G
H18B H 0.3101 0.1550 0.0692 0.113 Uiso 1 1 d G
S1 S -0.23676(7) 0.33951(5) 0.19337(5) 0.02041(19) Uani 1 1 d .
S2 S -0.62642(7) 0.35390(6) 0.07878(5) 0.0244(2) Uani 1 1 d .
S3 S -0.45642(6) 0.13408(5) -0.01967(5) 0.01918(18) Uani 1 1 d .
S4 S 0.01826(7) 0.15642(6) 0.10328(5) 0.0253(2) Uani 1 1 d .
Er1 Er -0.22987(2) 0.20376(2) 0.05596(2) 0.01926(5) Uani 1 1 d .
Er2 Er -0.45127(2) 0.25762(2) 0.12482(2) 0.01850(5) Uani 1 1 d .
N1 N -0.4711(2) 0.29602(18) 0.24902(16) 0.0248(7) Uani 1 1 d .
N2 N -0.4912(2) 0.14619(18) 0.20077(16) 0.0234(7) Uani 1 1 d .
N3 N -0.1890(2) 0.31100(18) -0.02619(16) 0.0239(7) Uani 1 1 d .
N4 N -0.2122(2) 0.15906(19) -0.06810(16) 0.0274(7) Uani 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'
S S 0.1246 0.1234 '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
C2 C1 C10 122.4(3) . .
C2 C1 S1 122.0(3) . .
C10 C1 S1 115.6(3) . .
C1 C2 H2 120.5 . .
C1 C2 C3 118.9(3) . .
C3 C2 H2 120.5 . .
C2 C3 C4 121.0(3) . 4_666
C2 C3 C8 119.4(3) . .
C8 C3 C4 119.6(3) . 4_666
C3 C4 H4 120.2 4_565 .
C5 C4 C3 119.6(3) . 4_565
C5 C4 H4 120.2 . .
C4 C5 C6 121.1(3) . .
C4 C5 S2 120.4(3) . .
C6 C5 S2 118.4(3) . .
C5 C6 H6 119.9 . .
C7 C6 C5 120.2(4) 4_565 .
C7 C6 H6 119.9 4_565 .
C6 C7 H7 119.6 4_666 .
C6 C7 C8 120.8(4) 4_666 .
C8 C7 H7 119.6 . .
C3 C8 C9 119.9(3) . .
C7 C8 C3 118.5(3) . .
C7 C8 C9 121.5(3) . .
C8 C9 H9 120.0 . .
C10 C9 C8 120.0(3) . .
C10 C9 H9 120.0 . .
C9 C10 C1 118.6(3) . .
O7 C10 C1 117.9(3) . .
O7 C10 C9 123.5(3) . .
C12 C11 C20 118.3(3) . .
O14 C11 C12 123.3(3) . .
O14 C11 C20 118.5(3) . .
C11 C12 H12 119.7 . .
C11 C12 C13 120.7(3) . .
C13 C12 H12 119.7 . .
C12 C13 C14 121.8(3) . 4_565
C12 C13 C18 119.7(3) . .
C14 C13 C18 118.4(3) 4_565 .
C13 C14 H14 119.6 4_666 .
C15 C14 C13 120.7(4) . 4_666
C15 C14 H14 119.6 . .
C14 C15 H15 119.9 . .
C14 C15 C16 120.3(4) . .
C16 C15 H15 119.9 . .
C15 C16 S4 119.0(3) . .
C17 C16 C15 121.3(3) . .
C17 C16 S4 119.5(3) . .
C16 C17 H17 120.2 . .
C16 C17 C18 119.6(3) . 4_666
C18 C17 H17 120.2 4_666 .
C17 C18 C13 119.6(3) 4_565 .
C19 C18 C13 118.8(3) . .
C19 C18 C17 121.7(3) . 4_565
C18 C19 H19 120.2 . .
C20 C19 C18 119.6(3) . .
C20 C19 H19 120.2 . .
C11 C20 S3 115.0(3) . .
C19 C20 C11 122.2(3) . .
C19 C20 S3 122.8(3) . .
C22 C21 H21 119.0 . .
N1 C21 H21 119.0 . .
N1 C21 C22 122.1(4) . .
C21 C22 H22 120.3 . .
C23 C22 C21 119.4(4) . .
C23 C22 H22 120.3 . .
C22 C23 H23 119.8 . .
C22 C23 C24 120.3(4) . .
C24 C23 H23 119.8 . .
C23 C24 C25 123.3(4) . .
C23 C24 C32 117.4(4) . .
C32 C24 C25 119.4(4) . .
C24 C25 H25 119.5 . .
C26 C25 C24 121.0(4) . .
C26 C25 H25 119.5 . .
C25 C26 H26 119.4 . .
C25 C26 C27 121.2(4) . .
C27 C26 H26 119.4 . .
C28 C27 C26 123.5(4) . .
C28 C27 C31 117.4(4) . .
C31 C27 C26 119.2(4) . .
C27 C28 H28 120.4 . .
C29 C28 C27 119.2(4) . .
C29 C28 H28 120.4 . .
C28 C29 H29 120.0 . .
C28 C29 C30 120.0(4) . .
C30 C29 H29 120.0 . .
C29 C30 H30 118.3 . .
N2 C30 C29 123.4(4) . .
N2 C30 H30 118.3 . .
C27 C31 C32 119.4(4) . .
N2 C31 C27 122.7(4) . .
N2 C31 C32 117.9(3) . .
C24 C32 C31 119.8(4) . .
N1 C32 C24 122.4(4) . .
N1 C32 C31 117.8(3) . .
C34 C33 H33 118.3 . .
N3 C33 H33 118.3 . .
N3 C33 C34 123.4(4) . .
C33 C34 H34 120.3 . .
C35 C34 C33 119.4(4) . .
C35 C34 H34 120.3 . .
C34 C35 H35 120.1 . .
C34 C35 C36 119.8(4) . .
C36 C35 H35 120.1 . .
C35 C36 C37 123.6(4) . .
C35 C36 C44 117.4(4) . .
C44 C36 C37 119.0(4) . .
C36 C37 H37 119.2 . .
C38 C37 C36 121.6(4) . .
C38 C37 H37 119.2 . .
C37 C38 H38 119.5 . .
C37 C38 C39 121.1(4) . .
C39 C38 H38 119.5 . .
C40 C39 C38 123.6(4) . .
C40 C39 C43 117.0(4) . .
C43 C39 C38 119.4(4) . .
C39 C40 H40 119.9 . .
C41 C40 C39 120.2(4) . .
C41 C40 H40 119.9 . .
C40 C41 H41 120.4 . .
C40 C41 C42 119.1(4) . .
C42 C41 H41 120.4 . .
C41 C42 H42 118.4 . .
N4 C42 C41 123.3(4) . .
N4 C42 H42 118.4 . .
C39 C43 C44 119.3(4) . .
N4 C43 C39 122.5(4) . .
N4 C43 C44 118.2(3) . .
C36 C44 C43 119.6(4) . .
N3 C44 C36 122.6(4) . .
N3 C44 C43 117.8(3) . .
S1 O1 Er1 128.53(15) . .
S1 O3 Er2 125.10(14) . .
S2 O4 Er2 99.07(14) . .
S2 O5 Er2 96.61(13) . .
C10 O7 Er1 123.7(2) . .
C10 O7 Er2 116.8(2) . .
Er1 O7 Er2 106.49(9) . .
S3 O8 Er1 128.50(15) . .
S3 O10 Er2 125.58(15) . .
S4 O12 Er1 143.77(17) . .
C11 O14 Er1 116.6(2) . .
C11 O14 Er2 125.7(2) . .
Er2 O14 Er1 105.64(9) . .
H15A O15 H15B 108.3 . .
Er1 O15 H15A 111.0 . .
Er1 O15 H15B 109.7 . .
H16A O16 H16B 109.5 . .
H17A O17 H17B 109.4 . .
H18A O18 H18B 109.5 . .
O1 S1 C1 104.35(16) . .
O2 S1 C1 109.22(16) . .
O2 S1 O1 112.74(16) . .
O2 S1 O3 113.55(16) . .
O3 S1 C1 105.95(16) . .
O3 S1 O1 110.39(15) . .
C5 S2 Er2 115.13(13) . .
O4 S2 C5 106.64(17) . .
O4 S2 O5 105.62(16) . .
O4 S2 Er2 51.79(11) . .
O5 S2 C5 107.58(17) . .
O5 S2 Er2 54.04(11) . .
O6 S2 C5 107.93(17) . .
O6 S2 O4 113.61(18) . .
O6 S2 O5 115.01(18) . .
O6 S2 Er2 136.87(12) . .
O8 S3 C20 105.64(16) . .
O8 S3 O10 109.91(15) . .
O9 S3 C20 108.64(16) . .
O9 S3 O8 114.29(16) . .
O9 S3 O10 113.14(16) . .
O10 S3 C20 104.47(16) . .
O11 S4 C16 107.19(18) . .
O11 S4 O12 110.10(17) . .
O11 S4 O13 114.17(19) . .
O12 S4 C16 105.95(17) . .
O13 S4 C16 106.54(18) . .
O13 S4 O12 112.34(17) . .
O1 Er1 O8 143.72(9) . .
O1 Er1 Er2 74.93(6) . .
O1 Er1 N3 77.46(9) . .
O1 Er1 N4 140.53(10) . .
O7 Er1 O1 72.94(8) . .
O7 Er1 O8 75.90(8) . .
O7 Er1 O12 118.25(9) . .
O7 Er1 O14 73.46(8) . .
O7 Er1 O15 81.08(10) . .
O7 Er1 Er2 36.96(6) . .
O7 Er1 N3 139.80(9) . .
O7 Er1 N4 145.79(10) . .
O8 Er1 Er2 69.02(6) . .
O8 Er1 N3 117.96(9) . .
O8 Er1 N4 70.28(10) . .
O12 Er1 O1 73.88(9) . .
O12 Er1 O8 139.01(9) . .
O12 Er1 O14 146.56(9) . .
O12 Er1 O15 74.67(10) . .
O12 Er1 Er2 145.73(6) . .
O12 Er1 N3 77.45(10) . .
O12 Er1 N4 85.69(10) . .
O14 Er1 O1 81.15(9) . .
O14 Er1 O8 72.50(8) . .
O14 Er1 Er2 36.53(6) . .
O14 Er1 N3 75.66(9) . .
O14 Er1 N4 100.52(9) . .
O15 Er1 O1 121.98(10) . .
O15 Er1 O8 69.82(9) . .
O15 Er1 O14 138.51(9) . .
O15 Er1 Er2 111.28(8) . .
O15 Er1 N3 138.55(11) . .
O15 Er1 N4 82.64(11) . .
N3 Er1 Er2 109.09(7) . .
N4 Er1 Er2 128.08(8) . .
N4 Er1 N3 65.15(10) . .
O3 Er2 O4 74.04(9) . .
O3 Er2 O5 128.76(9) . .
O3 Er2 S2 102.06(6) . .
O3 Er2 Er1 72.78(6) . .
O3 Er2 N1 71.96(10) . .
O3 Er2 N2 123.91(9) . .
O4 Er2 O5 58.40(9) . .
O4 Er2 S2 29.14(7) . .
O4 Er2 Er1 119.92(7) . .
O4 Er2 N1 84.17(10) . .
O4 Er2 N2 132.86(10) . .
O5 Er2 S2 29.35(6) . .
O5 Er2 Er1 146.79(6) . .
O5 Er2 N1 84.61(9) . .
O5 Er2 N2 82.35(9) . .
O7 Er2 O3 76.57(8) . .
O7 Er2 O4 147.90(9) . .
O7 Er2 O5 153.51(9) . .
O7 Er2 O10 89.17(9) . .
O7 Er2 S2 174.95(6) . .
O7 Er2 Er1 36.55(6) . .
O7 Er2 N1 98.83(9) . .
O7 Er2 N2 75.37(9) . .
O10 Er2 O3 147.86(9) . .
O10 Er2 O4 109.29(9) . .
O10 Er2 O5 72.23(9) . .
O10 Er2 S2 89.61(7) . .
O10 Er2 Er1 78.62(6) . .
O10 Er2 N1 139.50(9) . .
O10 Er2 N2 78.31(9) . .
O14 Er2 O3 74.32(9) . .
O14 Er2 O4 85.46(9) . .
O14 Er2 O5 116.38(9) . .
O14 Er2 O7 74.35(8) . .
O14 Er2 O10 74.13(8) . .
O14 Er2 S2 100.60(6) . .
O14 Er2 Er1 37.84(6) . .
O14 Er2 N1 146.26(9) . .
O14 Er2 N2 138.90(9) . .
S2 Er2 Er1 138.415(19) . .
N1 Er2 S2 85.26(7) . .
N1 Er2 Er1 128.51(7) . .
N1 Er2 N2 65.77(10) . .
N2 Er2 S2 109.16(7) . .
N2 Er2 Er1 107.21(7) . .
C21 N1 C32 118.4(3) . .
C21 N1 Er2 122.7(3) . .
C32 N1 Er2 117.2(2) . .
C30 N2 C31 117.2(3) . .
C30 N2 Er2 124.5(3) . .
C31 N2 Er2 116.5(2) . .
C33 N3 C44 117.4(3) . .
C33 N3 Er1 123.7(3) . .
C44 N3 Er1 117.9(2) . .
C42 N4 C43 118.0(3) . .
C42 N4 Er1 122.8(3) . .
C43 N4 Er1 118.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.361(5) .
C1 C10 1.434(5) .
C1 S1 1.760(3) .
C2 H2 0.9300 .
C2 C3 1.417(5) .
C3 C4 1.422(5) 4_666
C3 C8 1.418(5) .
C4 C3 1.422(5) 4_565
C4 H4 0.9300 .
C4 C5 1.362(5) .
C5 C6 1.410(5) .
C5 S2 1.765(4) .
C6 H6 0.9300 .
C6 C7 1.362(5) 4_565
C7 C6 1.362(5) 4_666
C7 H7 0.9300 .
C7 C8 1.416(5) .
C8 C9 1.424(5) .
C9 H9 0.9300 .
C9 C10 1.370(5) .
C10 O7 1.360(4) .
C11 C12 1.373(5) .
C11 C20 1.428(5) .
C11 O14 1.350(4) .
C12 H12 0.9300 .
C12 C13 1.414(5) .
C13 C14 1.420(5) 4_565
C13 C18 1.427(5) .
C14 C13 1.420(5) 4_666
C14 H14 0.9300 .
C14 C15 1.367(5) .
C15 H15 0.9300 .
C15 C16 1.402(5) .
C16 C17 1.367(5) .
C16 S4 1.771(4) .
C17 H17 0.9300 .
C17 C18 1.419(5) 4_666
C18 C17 1.419(5) 4_565
C18 C19 1.415(5) .
C19 H19 0.9300 .
C19 C20 1.364(5) .
C20 S3 1.765(4) .
C21 H21 0.9300 .
C21 C22 1.404(6) .
C21 N1 1.336(5) .
C22 H22 0.9300 .
C22 C23 1.359(7) .
C23 H23 0.9300 .
C23 C24 1.394(7) .
C24 C25 1.428(6) .
C24 C32 1.410(5) .
C25 H25 0.9300 .
C25 C26 1.348(7) .
C26 H26 0.9300 .
C26 C27 1.437(6) .
C27 C28 1.407(7) .
C27 C31 1.409(5) .
C28 H28 0.9300 .
C28 C29 1.356(7) .
C29 H29 0.9300 .
C29 C30 1.390(6) .
C30 H30 0.9300 .
C30 N2 1.324(5) .
C31 C32 1.434(5) .
C31 N2 1.371(5) .
C32 N1 1.361(5) .
C33 H33 0.9300 .
C33 C34 1.395(6) .
C33 N3 1.332(5) .
C34 H34 0.9300 .
C34 C35 1.362(6) .
C35 H35 0.9300 .
C35 C36 1.398(6) .
C36 C37 1.426(6) .
C36 C44 1.416(5) .
C37 H37 0.9300 .
C37 C38 1.341(7) .
C38 H38 0.9300 .
C38 C39 1.428(6) .
C39 C40 1.408(6) .
C39 C43 1.414(5) .
C40 H40 0.9300 .
C40 C41 1.358(7) .
C41 H41 0.9300 .
C41 C42 1.394(6) .
C42 H42 0.9300 .
C42 N4 1.330(5) .
C43 C44 1.433(6) .
C43 N4 1.360(5) .
C44 N3 1.365(5) .
O1 S1 1.480(3) .
O1 Er1 2.369(3) .
O2 S1 1.433(3) .
O3 S1 1.470(3) .
O3 Er2 2.359(2) .
O4 S2 1.478(3) .
O4 Er2 2.386(3) .
O5 S2 1.479(3) .
O5 Er2 2.443(3) .
O6 S2 1.431(3) .
O7 Er1 2.304(2) .
O7 Er2 2.326(2) .
O8 S3 1.462(3) .
O8 Er1 2.423(2) .
O9 S3 1.433(3) .
O10 S3 1.483(3) .
O10 Er2 2.356(2) .
O11 S4 1.446(3) .
O12 S4 1.469(3) .
O12 Er1 2.306(3) .
O13 S4 1.447(3) .
O14 Er1 2.363(2) .
O14 Er2 2.293(2) .
O15 H15A 0.8703 .
O15 H15B 0.8701 .
O15 Er1 2.323(3) .
O16 H16A 0.8500 .
O16 H16B 0.8507 .
O17 H17A 0.8508 .
O17 H17B 0.8501 .
O18 H18A 0.8505 .
O18 H18B 0.8506 .
S2 Er2 2.9980(9) .
Er1 Er2 3.7099(3) .
Er1 N3 2.523(3) .
Er1 N4 2.514(3) .
Er2 N1 2.494(3) .
Er2 N2 2.498(3) .
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_4
C1 C2 C3 C4 -178.4(3) . 4_666
C1 C2 C3 C8 3.0(5) . .
C1 C10 O7 Er1 74.5(4) . .
C1 C10 O7 Er2 -61.5(4) . .
C2 C1 C10 C9 -9.5(5) . .
C2 C1 C10 O7 168.8(3) . .
C2 C1 S1 O1 129.7(3) . .
C2 C1 S1 O2 9.0(4) . .
C2 C1 S1 O3 -113.7(3) . .
C2 C3 C8 C7 175.0(4) . .
C2 C3 C8 C9 -6.3(5) . .
C3 C4 C5 C6 -1.0(6) 4_565 .
C3 C4 C5 S2 -178.3(3) 4_565 .
C3 C8 C9 C10 1.6(6) . .
C4 C3 C8 C7 -3.6(5) 4_666 .
C4 C3 C8 C9 175.1(3) 4_666 .
C4 C5 C6 C7 2.5(6) . 4_565
C4 C5 S2 O4 105.8(3) . .
C4 C5 S2 O5 -7.1(4) . .
C4 C5 S2 O6 -131.8(3) . .
C4 C5 S2 Er2 50.8(4) . .
C6 C5 S2 O4 -71.6(4) . .
C6 C5 S2 O5 175.5(3) . .
C6 C5 S2 O6 50.8(4) . .
C6 C5 S2 Er2 -126.6(3) . .
C6 C7 C8 C3 2.2(6) 4_666 .
C6 C7 C8 C9 -176.5(4) 4_666 .
C7 C8 C9 C10 -179.7(4) . .
C8 C9 C10 C1 6.0(5) . .
C8 C9 C10 O7 -172.2(3) . .
C9 C10 O7 Er1 -107.3(3) . .
C9 C10 O7 Er2 116.7(3) . .
C10 C1 C2 C3 4.9(5) . .
C10 C1 S1 O1 -49.4(3) . .
C10 C1 S1 O2 -170.2(3) . .
C10 C1 S1 O3 67.2(3) . .
C11 C12 C13 C14 -171.9(4) . 4_565
C11 C12 C13 C18 3.1(6) . .
C11 C20 S3 O8 -62.7(3) . .
C11 C20 S3 O9 174.3(3) . .
C11 C20 S3 O10 53.3(3) . .
C12 C11 C20 C19 8.0(5) . .
C12 C11 C20 S3 -172.7(3) . .
C12 C11 O14 Er1 -111.4(3) . .
C12 C11 O14 Er2 111.6(3) . .
C12 C13 C18 C17 -173.5(3) . 4_565
C12 C13 C18 C19 5.0(5) . .
C13 C14 C15 C16 -1.9(6) 4_666 .
C13 C18 C19 C20 -6.4(5) . .
C14 C13 C18 C17 1.7(5) 4_565 4_565
C14 C13 C18 C19 -179.8(4) 4_565 .
C14 C15 C16 C17 -1.7(6) . .
C14 C15 C16 S4 174.4(3) . .
C15 C16 C17 C18 3.4(6) . 4_666
C15 C16 S4 O11 -101.8(3) . .
C15 C16 S4 O12 140.7(3) . .
C15 C16 S4 O13 20.9(4) . .
C17 C16 S4 O11 74.4(3) . .
C17 C16 S4 O12 -43.1(4) . .
C17 C16 S4 O13 -163.0(3) . .
C17 C18 C19 C20 172.0(3) 4_565 .
C18 C19 C20 C11 0.0(6) . .
C18 C19 C20 S3 -179.2(3) . .
C19 C20 S3 O8 116.6(3) . .
C19 C20 S3 O9 -6.5(4) . .
C19 C20 S3 O10 -127.5(3) . .
C20 C11 C12 C13 -9.4(5) . .
C20 C11 O14 Er1 67.1(4) . .
C20 C11 O14 Er2 -69.9(4) . .
C21 C22 C23 C24 -1.0(8) . .
C22 C21 N1 C32 -0.4(6) . .
C22 C21 N1 Er2 -165.5(3) . .
C22 C23 C24 C25 179.2(5) . .
C22 C23 C24 C32 -0.8(7) . .
C23 C24 C25 C26 178.5(5) . .
C23 C24 C32 C31 -177.6(4) . .
C23 C24 C32 N1 2.1(6) . .
C24 C25 C26 C27 -1.4(7) . .
C24 C32 N1 C21 -1.5(6) . .
C24 C32 N1 Er2 164.4(3) . .
C25 C24 C32 C31 2.4(6) . .
C25 C24 C32 N1 -177.9(4) . .
C25 C26 C27 C28 -175.8(5) . .
C25 C26 C27 C31 3.3(7) . .
C26 C27 C28 C29 178.7(4) . .
C26 C27 C31 C32 -2.2(6) . .
C26 C27 C31 N2 179.1(4) . .
C27 C28 C29 C30 1.7(8) . .
C27 C31 C32 C24 -0.6(6) . .
C27 C31 C32 N1 179.8(4) . .
C27 C31 N2 C30 2.6(6) . .
C27 C31 N2 Er2 -163.2(3) . .
C28 C27 C31 C32 176.9(4) . .
C28 C27 C31 N2 -1.8(6) . .
C28 C29 C30 N2 -0.9(8) . .
C29 C30 N2 C31 -1.2(6) . .
C29 C30 N2 Er2 163.4(4) . .
C31 C27 C28 C29 -0.4(7) . .
C31 C32 N1 C21 178.2(4) . .
C31 C32 N1 Er2 -15.9(4) . .
C32 C24 C25 C26 -1.5(7) . .
C32 C31 N2 C30 -176.1(4) . .
C32 C31 N2 Er2 18.0(4) . .
C33 C34 C35 C36 -1.9(7) . .
C34 C33 N3 C44 2.2(6) . .
C34 C33 N3 Er1 -165.7(3) . .
C34 C35 C36 C37 -178.7(4) . .
C34 C35 C36 C44 1.1(6) . .
C35 C36 C37 C38 179.2(4) . .
C35 C36 C44 C43 -179.8(4) . .
C35 C36 C44 N3 1.4(6) . .
C36 C37 C38 C39 -0.2(7) . .
C36 C44 N3 C33 -3.0(5) . .
C36 C44 N3 Er1 165.6(3) . .
C37 C36 C44 C43 -0.1(6) . .
C37 C36 C44 N3 -178.8(4) . .
C37 C38 C39 C40 -178.5(5) . .
C37 C38 C39 C43 1.5(7) . .
C38 C39 C40 C41 -178.8(5) . .
C38 C39 C43 C44 -2.1(6) . .
C38 C39 C43 N4 177.7(4) . .
C39 C40 C41 C42 0.4(8) . .
C39 C43 C44 C36 1.4(5) . .
C39 C43 C44 N3 -179.8(3) . .
C39 C43 N4 C42 1.6(6) . .
C39 C43 N4 Er1 -167.0(3) . .
C40 C39 C43 C44 178.0(4) . .
C40 C39 C43 N4 -2.2(6) . .
C40 C41 C42 N4 -1.1(8) . .
C41 C42 N4 C43 0.1(7) . .
C41 C42 N4 Er1 168.2(4) . .
C43 C39 C40 C41 1.2(7) . .
C43 C44 N3 C33 178.2(3) . .
C43 C44 N3 Er1 -13.2(4) . .
C44 C36 C37 C38 -0.6(6) . .
C44 C43 N4 C42 -178.6(4) . .
C44 C43 N4 Er1 12.8(4) . .
O14 C11 C12 C13 169.0(3) . .
O14 C11 C20 C19 -170.5(3) . .
O14 C11 C20 S3 8.8(4) . .
S1 C1 C2 C3 -174.2(3) . .
S1 C1 C10 C9 169.6(3) . .
S1 C1 C10 O7 -12.1(4) . .
S2 C5 C6 C7 179.9(3) . 4_565
S4 C16 C17 C18 -172.6(3) . 4_666
Er1 O1 S1 C1 62.5(2) . .
Er1 O1 S1 O2 -179.15(17) . .
Er1 O1 S1 O3 -51.0(2) . .
Er1 O8 S3 C20 41.5(2) . .
Er1 O8 S3 O9 160.82(16) . .
Er1 O8 S3 O10 -70.7(2) . .
Er1 O12 S4 C16 -76.8(3) . .
Er1 O12 S4 O11 167.6(2) . .
Er1 O12 S4 O13 39.1(3) . .
Er2 O3 S1 C1 -44.5(2) . .
Er2 O3 S1 O1 67.9(2) . .
Er2 O3 S1 O2 -164.38(16) . .
Er2 O4 S2 C5 -109.19(15) . .
Er2 O4 S2 O5 5.07(16) . .
Er2 O4 S2 O6 132.04(15) . .
Er2 O5 S2 C5 108.69(15) . .
Er2 O5 S2 O4 -4.92(16) . .
Er2 O5 S2 O6 -131.03(15) . .
Er2 O10 S3 C20 -66.0(2) . .
Er2 O10 S3 O8 46.9(2) . .
Er2 O10 S3 O9 175.99(16) . .
N1 C21 C22 C23 1.7(7) . .
N2 C31 C32 C24 178.2(3) . .
N2 C31 C32 N1 -1.5(5) . .
N3 C33 C34 C35 0.2(7) . .
N4 C43 C44 C36 -178.5(3) . .
N4 C43 C44 N3 0.3(5) . .
