#------------------------------------------------------------------------------
#$Date: 2016-11-11 08:38:39 +0200 (Fri, 11 Nov 2016) $
#$Revision: 188395 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/70/7227081.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_7227081
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 Ho2 N4 O15 S4, 3(H2 O)'
_chemical_formula_sum            'C44 H34 Ho2 N4 O18 S4'
_chemical_formula_weight         1364.85
_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                 98.9910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2341(3)
_cell_length_b                   17.0149(4)
_cell_length_c                   18.8852(4)
_cell_measurement_reflns_used    8464
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.28
_cell_volume                     4517.64(17)
_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_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0430
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_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            32602
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.410
_diffrn_reflns_theta_min         1.620
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.747
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0898 before and 0.0478 after correction.
The Ratio of minimum to maximum transmission is 0.8359.
The λ/2 correction factor is 0.00150.
;
_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    2.007
_exptl_crystal_description       needle
_exptl_crystal_F_000             2672
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         9231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0305
_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)+(0.0278P)²+0.5006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7378
_reflns_number_total             9231
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra23516f2.cif
_cod_data_source_block           Phase3-Ho
_cod_database_code               7227081
_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   0.877
_shelx_estimated_absorpt_t_min   0.451
_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 -0.2375(3) 0.2605(2) 0.2533(2) 0.0186(9) Uani 1 1 d .
C2 C -0.2086(3) 0.2678(2) 0.3251(2) 0.0205(9) Uani 1 1 d .
H2 H -0.1932 0.3170 0.3450 0.025 Uiso 1 1 calc R
C3 C -0.2021(3) 0.2008(2) 0.3694(2) 0.0190(9) Uani 1 1 d .
C4 C -0.6750(3) 0.2930(2) -0.0555(2) 0.0208(9) Uani 1 1 d .
H4 H -0.6646 0.2439 -0.0342 0.025 Uiso 1 1 calc R
C5 C -0.6644(3) 0.3595(2) -0.0145(2) 0.0218(9) Uani 1 1 d .
C6 C -0.6781(3) 0.4344(3) -0.0461(2) 0.0308(11) Uani 1 1 d .
H6 H -0.6678 0.4793 -0.0179 0.037 Uiso 1 1 calc R
C7 C -0.2066(3) 0.0588(3) 0.3820(2) 0.0304(11) Uani 1 1 d .
H7 H -0.2169 0.0091 0.3617 0.036 Uiso 1 1 calc R
C8 C -0.2207(3) 0.1259(2) 0.3374(2) 0.0209(9) Uani 1 1 d .
C9 C -0.2557(3) 0.1201(2) 0.2632(2) 0.0211(9) Uani 1 1 d .
H9 H -0.2702 0.0711 0.2426 0.025 Uiso 1 1 calc R
C10 C -0.2683(3) 0.1866(2) 0.2213(2) 0.0171(9) Uani 1 1 d .
C11 C -0.4103(3) 0.2856(2) -0.0387(2) 0.0185(9) Uani 1 1 d .
C12 C -0.4122(3) 0.3537(2) -0.0768(2) 0.0218(9) Uani 1 1 d .
H12 H -0.3951 0.4005 -0.0529 0.026 Uiso 1 1 calc R
C13 C -0.4397(3) 0.3544(2) -0.1518(2) 0.0208(9) Uani 1 1 d .
C14 C 0.0693(3) 0.0774(3) 0.3065(2) 0.0313(11) Uani 1 1 d .
H14 H 0.0853 0.0297 0.3293 0.038 Uiso 1 1 calc R
C15 C 0.0547(3) 0.0809(3) 0.2331(2) 0.0288(10) Uani 1 1 d .
H15 H 0.0630 0.0362 0.2065 0.035 Uiso 1 1 calc R
C16 C 0.0273(3) 0.1518(2) 0.1984(2) 0.0230(9) Uani 1 1 d .
C17 C 0.0128(3) 0.2180(2) 0.2361(2) 0.0223(9) Uani 1 1 d .
H17 H -0.0087 0.2638 0.2120 0.027 Uiso 1 1 calc R
C18 C -0.4697(3) 0.2831(2) -0.1885(2) 0.0203(9) Uani 1 1 d .
C19 C -0.4785(3) 0.2150(2) -0.1472(2) 0.0219(9) Uani 1 1 d .
H19 H -0.5041 0.1693 -0.1693 0.026 Uiso 1 1 calc R
C20 C -0.4494(3) 0.2163(2) -0.0751(2) 0.0165(8) Uani 1 1 d .
C21 C -0.4663(3) 0.3695(3) 0.2728(2) 0.0363(12) Uani 1 1 d .
H21 H -0.4694 0.4097 0.2392 0.044 Uiso 1 1 calc R
C22 C -0.4556(4) 0.3894(3) 0.3455(3) 0.0478(14) Uani 1 1 d .
H22 H -0.4530 0.4418 0.3597 0.057 Uiso 1 1 calc R
C23 C -0.4490(4) 0.3310(4) 0.3949(3) 0.0488(14) Uani 1 1 d .
H23 H -0.4408 0.3433 0.4434 0.059 Uiso 1 1 calc R
C24 C -0.4544(3) 0.2520(3) 0.3733(2) 0.0333(12) Uani 1 1 d .
C25 C -0.4468(3) 0.1884(3) 0.4229(3) 0.0429(13) Uani 1 1 d .
H25 H -0.4364 0.1984 0.4719 0.051 Uiso 1 1 calc R
C26 C -0.4546(3) 0.1137(3) 0.3987(3) 0.0421(13) Uani 1 1 d .
H26 H -0.4486 0.0727 0.4317 0.051 Uiso 1 1 calc R
C27 C -0.4716(3) 0.0958(3) 0.3240(2) 0.0312(11) Uani 1 1 d .
C28 C -0.4864(4) 0.0196(3) 0.2964(3) 0.0441(14) Uani 1 1 d .
H28 H -0.4845 -0.0231 0.3273 0.053 Uiso 1 1 calc R
C29 C -0.5036(4) 0.0082(3) 0.2246(3) 0.0444(13) Uani 1 1 d .
H29 H -0.5143 -0.0421 0.2058 0.053 Uiso 1 1 calc R
C30 C -0.5048(3) 0.0723(3) 0.1794(3) 0.0322(11) Uani 1 1 d .
H30 H -0.5156 0.0631 0.1303 0.039 Uiso 1 1 calc R
C31 C -0.4771(3) 0.1580(3) 0.2740(2) 0.0226(9) Uani 1 1 d .
C32 C -0.4673(3) 0.2372(3) 0.2991(2) 0.0233(10) Uani 1 1 d .
C33 C -0.1748(3) 0.3854(3) -0.0064(3) 0.0319(11) Uani 1 1 d .
H33 H -0.1662 0.3969 0.0423 0.038 Uiso 1 1 calc R
C34 C -0.1726(3) 0.4474(3) -0.0544(3) 0.0367(12) Uani 1 1 d .
H34 H -0.1621 0.4986 -0.0378 0.044 Uiso 1 1 calc R
C35 C -0.1860(3) 0.4318(3) -0.1263(3) 0.0380(13) Uani 1 1 d .
H35 H -0.1874 0.4726 -0.1593 0.046 Uiso 1 1 calc R
C36 C -0.1975(3) 0.3542(3) -0.1499(2) 0.0276(10) Uani 1 1 d .
C37 C -0.2104(3) 0.3324(3) -0.2242(3) 0.0401(13) Uani 1 1 d .
H37 H -0.2118 0.3715 -0.2588 0.048 Uiso 1 1 calc R
C38 C -0.2203(3) 0.2576(3) -0.2449(3) 0.0417(13) Uani 1 1 d .
H38 H -0.2273 0.2454 -0.2935 0.050 Uiso 1 1 calc R
C39 C -0.2203(3) 0.1955(3) -0.1934(2) 0.0314(11) Uani 1 1 d .
C40 C -0.2297(4) 0.1158(3) -0.2119(3) 0.0501(15) Uani 1 1 d .
H40 H -0.2361 0.1008 -0.2598 0.060 Uiso 1 1 calc R
C41 C -0.2295(4) 0.0610(3) -0.1607(3) 0.0500(15) Uani 1 1 d .
H41 H -0.2346 0.0080 -0.1727 0.060 Uiso 1 1 calc R
C42 C -0.2216(3) 0.0848(3) -0.0894(3) 0.0387(12) Uani 1 1 d .
H42 H -0.2229 0.0463 -0.0545 0.046 Uiso 1 1 calc R
C43 C -0.2106(3) 0.2147(3) -0.1202(2) 0.0233(10) Uani 1 1 d .
C44 C -0.1985(3) 0.2948(3) -0.0977(2) 0.0237(10) Uani 1 1 d .
O1 O -0.18679(19) 0.30970(16) 0.13671(14) 0.0242(7) Uani 1 1 d .
O2 O -0.1897(2) 0.40513(17) 0.23161(15) 0.0294(7) Uani 1 1 d .
O3 O -0.33765(18) 0.35492(16) 0.16556(14) 0.0227(6) Uani 1 1 d .
O4 O -0.52783(19) 0.38050(17) 0.09287(15) 0.0307(7) Uani 1 1 d .
O5 O -0.62524(19) 0.27021(17) 0.09893(15) 0.0251(7) Uani 1 1 d .
O6 O -0.6913(2) 0.40123(19) 0.11253(16) 0.0400(9) Uani 1 1 d .
O7 O -0.31041(18) 0.18663(16) 0.15222(13) 0.0190(6) Uani 1 1 d .
O8 O -0.35902(18) 0.11480(16) 0.01041(14) 0.0225(6) Uani 1 1 d .
O9 O -0.50594(19) 0.07265(16) -0.06240(15) 0.0265(7) Uani 1 1 d .
O10 O -0.50862(18) 0.16262(16) 0.03725(14) 0.0223(6) Uani 1 1 d .
O11 O 0.1039(2) 0.1949(2) 0.08841(16) 0.0394(8) Uani 1 1 d .
O12 O -0.06558(18) 0.20481(17) 0.07870(15) 0.0270(7) Uani 1 1 d .
O13 O 0.0076(2) 0.07588(18) 0.07774(16) 0.0359(8) Uani 1 1 d .
O14 O -0.37084(18) 0.27950(16) 0.03068(14) 0.0202(6) Uani 1 1 d .
O15 O -0.1858(2) 0.07425(17) 0.08455(17) 0.0357(8) Uani 1 1 d .
H15A H -0.1905 0.0640 0.1290 0.054 Uiso 1 1 d GR
H15B H -0.1270 0.0668 0.0788 0.054 Uiso 1 1 d GR
O16 O 0.0912(2) 0.37082(17) 0.1075(3) 0.146(3) Uani 1 1 d .
H16A H 0.0954 0.3765 0.1526 0.219 Uiso 1 1 d G
H16B H 0.1350 0.3971 0.0925 0.219 Uiso 1 1 d G
O17 O 0.7116(2) 0.94183(16) 0.0644(2) 0.0716(13) Uani 1 1 d G
H17A H 0.6877 0.9569 0.1007 0.107 Uiso 1 1 d G
H17B H 0.6912 0.9709 0.0287 0.107 Uiso 1 1 d G
O18 O 0.2737(2) 0.11533(14) 0.0730(2) 0.0742(13) Uani 1 1 d G
H18A H 0.2187 0.1316 0.0781 0.111 Uiso 1 1 d G
H18B H 0.3099 0.1544 0.0695 0.111 Uiso 1 1 d G
S1 S -0.23717(7) 0.33977(6) 0.19392(5) 0.0201(2) Uani 1 1 d .
S2 S -0.62789(7) 0.35390(6) 0.07868(5) 0.0242(2) Uani 1 1 d .
S3 S -0.45684(7) 0.13402(6) -0.01977(5) 0.0193(2) Uani 1 1 d .
S4 S 0.01880(7) 0.15605(7) 0.10400(6) 0.0256(2) Uani 1 1 d .
Ho1 Ho -0.22982(2) 0.20360(2) 0.05611(2) 0.01891(6) Uani 1 1 d .
Ho2 Ho -0.45201(2) 0.25765(2) 0.12514(2) 0.01824(6) Uani 1 1 d .
N1 N -0.4722(2) 0.2954(2) 0.24962(18) 0.0241(8) Uani 1 1 d .
N2 N -0.4917(2) 0.1460(2) 0.20157(18) 0.0228(8) Uani 1 1 d .
N3 N -0.1886(2) 0.3112(2) -0.02622(18) 0.0228(8) Uani 1 1 d .
N4 N -0.2123(2) 0.1591(2) -0.06854(19) 0.0279(9) 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'
Ho Ho -0.2175 4.6783 '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 121.7(4) . .
C2 C1 S1 122.5(3) . .
C10 C1 S1 115.8(3) . .
C1 C2 H2 120.0 . .
C1 C2 C3 120.1(4) . .
C3 C2 H2 120.0 . .
C2 C3 C4 121.2(4) . 4_666
C2 C3 C8 118.9(4) . .
C4 C3 C8 119.9(4) 4_666 .
C3 C4 H4 120.2 4_565 .
C5 C4 C3 119.7(4) . 4_565
C5 C4 H4 120.2 . .
C4 C5 C6 120.9(4) . .
C4 C5 S2 120.8(3) . .
C6 C5 S2 118.3(3) . .
C5 C6 H6 120.0 . .
C7 C6 C5 120.0(4) 4_565 .
C7 C6 H6 120.0 4_565 .
C6 C7 H7 119.4 4_666 .
C6 C7 C8 121.2(4) 4_666 .
C8 C7 H7 119.4 . .
C7 C8 C3 118.2(4) . .
C7 C8 C9 121.9(4) . .
C9 C8 C3 119.8(4) . .
C8 C9 H9 119.8 . .
C10 C9 C8 120.4(4) . .
C10 C9 H9 119.8 . .
C9 C10 C1 118.3(4) . .
O7 C10 C1 118.0(3) . .
O7 C10 C9 123.7(4) . .
C12 C11 C20 118.2(4) . .
O14 C11 C12 123.4(4) . .
O14 C11 C20 118.4(3) . .
C11 C12 H12 119.4 . .
C11 C12 C13 121.3(4) . .
C13 C12 H12 119.4 . .
C12 C13 C14 122.0(4) . 4_565
C12 C13 C18 119.6(4) . .
C14 C13 C18 118.1(4) 4_565 .
C13 C14 H14 119.6 4_666 .
C15 C14 C13 120.8(4) . 4_666
C15 C14 H14 119.6 . .
C14 C15 H15 120.0 . .
C14 C15 C16 120.0(4) . .
C16 C15 H15 120.0 . .
C15 C16 S4 118.6(3) . .
C17 C16 C15 121.3(4) . .
C17 C16 S4 120.0(3) . .
C16 C17 H17 120.0 . .
C16 C17 C18 120.0(4) . 4_666
C18 C17 H17 120.0 4_666 .
C17 C18 C13 119.6(4) 4_565 .
C17 C18 C19 122.1(4) 4_565 .
C19 C18 C13 118.2(4) . .
C18 C19 H19 120.0 . .
C20 C19 C18 120.1(4) . .
C20 C19 H19 120.0 . .
C11 C20 S3 115.1(3) . .
C19 C20 C11 121.9(4) . .
C19 C20 S3 123.0(3) . .
C22 C21 H21 118.5 . .
N1 C21 H21 118.5 . .
N1 C21 C22 122.9(5) . .
C21 C22 H22 120.6 . .
C23 C22 C21 118.8(5) . .
C23 C22 H22 120.6 . .
C22 C23 H23 119.7 . .
C22 C23 C24 120.5(5) . .
C24 C23 H23 119.7 . .
C23 C24 C25 122.7(5) . .
C23 C24 C32 117.0(4) . .
C32 C24 C25 120.3(5) . .
C24 C25 H25 120.0 . .
C26 C25 C24 119.9(5) . .
C26 C25 H25 120.0 . .
C25 C26 H26 119.1 . .
C25 C26 C27 121.9(5) . .
C27 C26 H26 119.1 . .
C28 C27 C26 124.0(4) . .
C28 C27 C31 117.0(4) . .
C31 C27 C26 119.0(4) . .
C27 C28 H28 120.0 . .
C29 C28 C27 119.9(5) . .
C29 C28 H28 120.0 . .
C28 C29 H29 120.4 . .
C28 C29 C30 119.2(5) . .
C30 C29 H29 120.4 . .
C29 C30 H30 117.9 . .
N2 C30 C29 124.3(5) . .
N2 C30 H30 117.9 . .
C27 C31 C32 119.5(4) . .
N2 C31 C27 122.8(4) . .
N2 C31 C32 117.7(4) . .
C24 C32 C31 119.3(4) . .
N1 C32 C24 122.7(4) . .
N1 C32 C31 117.9(4) . .
C34 C33 H33 118.1 . .
N3 C33 H33 118.1 . .
N3 C33 C34 123.7(5) . .
C33 C34 H34 120.5 . .
C35 C34 C33 119.0(5) . .
C35 C34 H34 120.5 . .
C34 C35 H35 120.3 . .
C34 C35 C36 119.5(4) . .
C36 C35 H35 120.3 . .
C35 C36 C37 123.2(4) . .
C35 C36 C44 117.9(4) . .
C44 C36 C37 118.9(4) . .
C36 C37 H37 119.2 . .
C38 C37 C36 121.7(5) . .
C38 C37 H37 119.2 . .
C37 C38 H38 119.5 . .
C37 C38 C39 121.0(5) . .
C39 C38 H38 119.5 . .
C40 C39 C38 123.6(4) . .
C40 C39 C43 117.4(4) . .
C43 C39 C38 119.0(4) . .
C39 C40 H40 119.9 . .
C41 C40 C39 120.2(5) . .
C41 C40 H40 119.9 . .
C40 C41 H41 120.5 . .
C40 C41 C42 119.0(5) . .
C42 C41 H41 120.5 . .
C41 C42 H42 118.2 . .
N4 C42 C41 123.6(5) . .
N4 C42 H42 118.2 . .
C39 C43 C44 120.1(4) . .
N4 C43 C39 122.2(4) . .
N4 C43 C44 117.7(4) . .
C36 C44 C43 119.2(4) . .
N3 C44 C36 122.2(4) . .
N3 C44 C43 118.6(4) . .
S1 O1 Ho1 128.63(16) . .
S1 O3 Ho2 125.24(16) . .
S2 O4 Ho2 99.36(15) . .
S2 O5 Ho2 96.95(14) . .
C10 O7 Ho1 124.0(2) . .
C10 O7 Ho2 116.7(2) . .
Ho1 O7 Ho2 106.29(10) . .
S3 O8 Ho1 128.53(16) . .
S3 O10 Ho2 125.57(15) . .
S4 O12 Ho1 143.46(18) . .
C11 O14 Ho1 116.8(2) . .
C11 O14 Ho2 125.6(2) . .
Ho2 O14 Ho1 105.46(10) . .
H15A O15 H15B 108.3 . .
Ho1 O15 H15A 110.7 . .
Ho1 O15 H15B 109.8 . .
H16A O16 H16B 109.5 . .
H17A O17 H17B 109.5 . .
H18A O18 H18B 109.5 . .
O1 S1 C1 104.56(18) . .
O2 S1 C1 109.09(18) . .
O2 S1 O1 112.75(17) . .
O2 S1 O3 113.70(17) . .
O3 S1 C1 105.57(17) . .
O3 S1 O1 110.49(16) . .
C5 S2 Ho2 115.09(14) . .
O4 S2 C5 106.87(19) . .
O4 S2 Ho2 51.60(11) . .
O5 S2 C5 107.70(18) . .
O5 S2 O4 105.30(16) . .
O5 S2 Ho2 53.93(11) . .
O6 S2 C5 107.95(18) . .
O6 S2 O4 113.79(19) . .
O6 S2 O5 114.82(19) . .
O6 S2 Ho2 136.90(13) . .
O8 S3 C20 105.57(17) . .
O8 S3 O10 110.09(16) . .
O9 S3 C20 108.40(18) . .
O9 S3 O8 114.13(17) . .
O9 S3 O10 113.22(16) . .
O10 S3 C20 104.67(17) . .
O11 S4 C16 107.19(19) . .
O11 S4 O12 109.96(18) . .
O11 S4 O13 114.17(19) . .
O12 S4 C16 105.85(18) . .
O13 S4 C16 107.0(2) . .
O13 S4 O12 112.16(17) . .
O1 Ho1 O8 143.46(9) . .
O1 Ho1 Ho2 74.70(6) . .
O1 Ho1 N3 77.45(10) . .
O1 Ho1 N4 140.53(11) . .
O7 Ho1 O1 72.68(9) . .
O7 Ho1 O8 76.14(9) . .
O7 Ho1 O14 73.67(9) . .
O7 Ho1 O15 81.35(11) . .
O7 Ho1 Ho2 37.09(6) . .
O7 Ho1 N3 139.84(10) . .
O7 Ho1 N4 145.98(10) . .
O8 Ho1 Ho2 68.95(6) . .
O8 Ho1 N3 117.83(10) . .
O8 Ho1 N4 70.23(10) . .
O12 Ho1 O1 73.93(10) . .
O12 Ho1 O7 117.92(9) . .
O12 Ho1 O8 139.33(9) . .
O12 Ho1 O14 146.36(10) . .
O12 Ho1 O15 74.78(10) . .
O12 Ho1 Ho2 145.54(7) . .
O12 Ho1 N3 77.38(10) . .
O12 Ho1 N4 85.99(10) . .
O14 Ho1 O1 80.88(9) . .
O14 Ho1 O8 72.38(9) . .
O14 Ho1 Ho2 36.62(6) . .
O14 Ho1 N3 75.64(10) . .
O14 Ho1 N4 100.29(10) . .
O15 Ho1 O1 122.46(10) . .
O15 Ho1 O8 69.88(9) . .
O15 Ho1 O14 138.61(10) . .
O15 Ho1 Ho2 111.47(8) . .
O15 Ho1 N3 138.24(11) . .
O15 Ho1 N4 82.47(11) . .
N3 Ho1 Ho2 109.16(7) . .
N4 Ho1 Ho2 127.95(8) . .
N4 Ho1 N3 65.01(11) . .
O3 Ho2 O4 74.35(9) . .
O3 Ho2 O5 128.73(9) . .
O3 Ho2 O10 147.89(9) . .
O3 Ho2 S2 102.30(7) . .
O3 Ho2 Ho1 72.89(7) . .
O3 Ho2 N1 71.97(10) . .
O3 Ho2 N2 123.47(10) . .
O4 Ho2 O5 58.06(9) . .
O4 Ho2 S2 29.04(7) . .
O4 Ho2 Ho1 120.15(7) . .
O4 Ho2 N1 84.34(11) . .
O4 Ho2 N2 132.68(10) . .
O5 Ho2 S2 29.12(7) . .
O5 Ho2 Ho1 146.69(7) . .
O5 Ho2 N1 84.70(10) . .
O5 Ho2 N2 82.64(10) . .
O7 Ho2 O3 76.38(9) . .
O7 Ho2 O4 148.06(9) . .
O7 Ho2 O5 153.71(9) . .
O7 Ho2 O10 89.29(9) . .
O7 Ho2 S2 174.98(7) . .
O7 Ho2 Ho1 36.62(6) . .
O7 Ho2 N1 98.57(10) . .
O7 Ho2 N2 75.28(10) . .
O10 Ho2 O4 109.17(9) . .
O10 Ho2 O5 72.30(9) . .
O10 Ho2 S2 89.47(7) . .
O10 Ho2 Ho1 78.48(6) . .
O10 Ho2 N1 139.42(10) . .
O10 Ho2 N2 78.64(10) . .
O14 Ho2 O3 74.54(9) . .
O14 Ho2 O4 85.55(10) . .
O14 Ho2 O5 116.17(9) . .
O14 Ho2 O7 74.51(9) . .
O14 Ho2 O10 73.98(9) . .
O14 Ho2 S2 100.48(7) . .
O14 Ho2 Ho1 37.92(6) . .
O14 Ho2 N1 146.48(10) . .
O14 Ho2 N2 139.04(10) . .
S2 Ho2 Ho1 138.37(2) . .
N1 Ho2 S2 85.51(8) . .
N1 Ho2 Ho1 128.51(8) . .
N1 Ho2 N2 65.33(11) . .
N2 Ho2 S2 109.22(8) . .
N2 Ho2 Ho1 107.17(7) . .
C21 N1 C32 118.1(4) . .
C21 N1 Ho2 122.8(3) . .
C32 N1 Ho2 117.4(3) . .
C30 N2 C31 116.7(4) . .
C30 N2 Ho2 124.7(3) . .
C31 N2 Ho2 116.8(3) . .
C33 N3 C44 117.6(4) . .
C33 N3 Ho1 123.7(3) . .
C44 N3 Ho1 117.5(3) . .
C42 N4 C43 117.5(4) . .
C42 N4 Ho1 123.0(3) . .
C43 N4 Ho1 118.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.359(5) .
C1 C10 1.434(5) .
C1 S1 1.755(4) .
C2 H2 0.9300 .
C2 C3 1.408(5) .
C3 C4 1.413(5) 4_666
C3 C8 1.417(6) .
C4 C3 1.413(5) 4_565
C4 H4 0.9300 .
C4 C5 1.367(5) .
C5 C6 1.408(6) .
C5 S2 1.758(4) .
C6 H6 0.9300 .
C6 C7 1.360(6) 4_565
C7 C6 1.360(6) 4_666
C7 H7 0.9300 .
C7 C8 1.413(6) .
C8 C9 1.416(5) .
C9 H9 0.9300 .
C9 C10 1.376(5) .
C10 O7 1.348(4) .
C11 C12 1.362(5) .
C11 C20 1.433(6) .
C11 O14 1.346(4) .
C12 H12 0.9300 .
C12 C13 1.409(5) .
C13 C14 1.419(6) 4_565
C13 C18 1.430(6) .
C14 C13 1.419(6) 4_666
C14 H14 0.9300 .
C14 C15 1.370(6) .
C15 H15 0.9300 .
C15 C16 1.399(6) .
C16 C17 1.366(6) .
C16 S4 1.769(4) .
C17 H17 0.9300 .
C17 C18 1.406(5) 4_666
C18 C17 1.405(5) 4_565
C18 C19 1.414(6) .
C19 H19 0.9300 .
C19 C20 1.360(5) .
C20 S3 1.759(4) .
C21 H21 0.9300 .
C21 C22 1.399(6) .
C21 N1 1.333(5) .
C22 H22 0.9300 .
C22 C23 1.357(7) .
C23 H23 0.9300 .
C23 C24 1.403(7) .
C24 C25 1.423(7) .
C24 C32 1.407(6) .
C25 H25 0.9300 .
C25 C26 1.350(7) .
C26 H26 0.9300 .
C26 C27 1.426(7) .
C27 C28 1.402(7) .
C27 C31 1.412(6) .
C28 H28 0.9300 .
C28 C29 1.353(7) .
C29 H29 0.9300 .
C29 C30 1.382(6) .
C30 H30 0.9300 .
C30 N2 1.327(5) .
C31 C32 1.427(6) .
C31 N2 1.367(5) .
C32 N1 1.356(5) .
C33 H33 0.9300 .
C33 C34 1.394(6) .
C33 N3 1.323(5) .
C34 H34 0.9300 .
C34 C35 1.368(6) .
C35 H35 0.9300 .
C35 C36 1.394(7) .
C36 C37 1.435(6) .
C36 C44 1.413(6) .
C37 H37 0.9300 .
C37 C38 1.333(7) .
C38 H38 0.9300 .
C38 C39 1.436(7) .
C39 C40 1.401(7) .
C39 C43 1.406(6) .
C40 H40 0.9300 .
C40 C41 1.342(7) .
C41 H41 0.9300 .
C41 C42 1.394(6) .
C42 H42 0.9300 .
C42 N4 1.324(6) .
C43 C44 1.429(6) .
C43 N4 1.363(5) .
C44 N3 1.365(5) .
O1 S1 1.478(3) .
O1 Ho1 2.379(3) .
O2 S1 1.432(3) .
O3 S1 1.470(3) .
O3 Ho2 2.363(3) .
O4 S2 1.479(3) .
O4 Ho2 2.387(3) .
O5 S2 1.474(3) .
O5 Ho2 2.447(3) .
O6 S2 1.432(3) .
O7 Ho1 2.312(3) .
O7 Ho2 2.337(3) .
O8 S3 1.457(3) .
O8 Ho1 2.432(3) .
O9 S3 1.432(3) .
O10 S3 1.479(3) .
O10 Ho2 2.367(3) .
O11 S4 1.449(3) .
O12 S4 1.476(3) .
O12 Ho1 2.310(3) .
O13 S4 1.452(3) .
O14 Ho1 2.372(3) .
O14 Ho2 2.302(3) .
O15 H15A 0.8708 .
O15 H15B 0.8693 .
O15 Ho1 2.328(3) .
O16 H16A 0.8498 .
O16 H16B 0.8502 .
O17 H17A 0.8505 .
O17 H17B 0.8500 .
O18 H18A 0.8498 .
O18 H18B 0.8497 .
S2 Ho2 3.0055(10) .
Ho1 Ho2 3.7197(3) .
Ho1 N3 2.530(3) .
Ho1 N4 2.522(4) .
Ho2 N1 2.496(3) .
Ho2 N2 2.503(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 -178.1(4) . 4_666
C1 C2 C3 C8 3.5(6) . .
C1 C10 O7 Ho1 74.3(4) . .
C1 C10 O7 Ho2 -61.6(4) . .
C2 C1 C10 C9 -9.1(6) . .
C2 C1 C10 O7 169.2(4) . .
C2 C1 S1 O1 129.6(3) . .
C2 C1 S1 O2 8.7(4) . .
C2 C1 S1 O3 -113.8(3) . .
C2 C3 C8 C7 175.1(4) . .
C2 C3 C8 C9 -7.0(6) . .
C3 C4 C5 C6 -1.2(6) 4_565 .
C3 C4 C5 S2 -178.4(3) 4_565 .
C3 C8 C9 C10 2.5(6) . .
C4 C3 C8 C7 -3.3(6) 4_666 .
C4 C3 C8 C9 174.5(4) 4_666 .
C4 C5 C6 C7 3.0(7) . 4_565
C4 C5 S2 O4 106.0(4) . .
C4 C5 S2 O5 -6.7(4) . .
C4 C5 S2 O6 -131.2(4) . .
C4 C5 S2 Ho2 51.1(4) . .
C6 C5 S2 O4 -71.2(4) . .
C6 C5 S2 O5 176.0(3) . .
C6 C5 S2 O6 51.5(4) . .
C6 C5 S2 Ho2 -126.2(3) . .
C6 C7 C8 C3 1.6(6) 4_666 .
C6 C7 C8 C9 -176.2(4) 4_666 .
C7 C8 C9 C10 -179.8(4) . .
C8 C9 C10 C1 5.4(6) . .
C8 C9 C10 O7 -172.8(3) . .
C9 C10 O7 Ho1 -107.5(4) . .
C9 C10 O7 Ho2 116.6(4) . .
C10 C1 C2 C3 4.5(6) . .
C10 C1 S1 O1 -49.2(3) . .
C10 C1 S1 O2 -170.0(3) . .
C10 C1 S1 O3 67.4(3) . .
C11 C12 C13 C14 -171.8(4) . 4_565
C11 C12 C13 C18 2.4(6) . .
C11 C20 S3 O8 -63.2(3) . .
C11 C20 S3 O9 174.1(3) . .
C11 C20 S3 O10 53.0(3) . .
C12 C11 C20 C19 7.2(6) . .
C12 C11 C20 S3 -172.8(3) . .
C12 C11 O14 Ho1 -111.1(4) . .
C12 C11 O14 Ho2 112.1(4) . .
C12 C13 C18 C17 -173.1(4) . 4_565
C12 C13 C18 C19 5.3(6) . .
C13 C14 C15 C16 -2.3(7) 4_666 .
C13 C18 C19 C20 -6.7(6) . .
C14 C13 C18 C17 1.3(6) 4_565 4_565
C14 C13 C18 C19 179.8(4) 4_565 .
C14 C15 C16 C17 -1.2(6) . .
C14 C15 C16 S4 174.8(3) . .
C15 C16 C17 C18 3.4(6) . 4_666
C15 C16 S4 O11 -101.4(4) . .
C15 C16 S4 O12 141.2(3) . .
C15 C16 S4 O13 21.4(4) . .
C17 C16 S4 O11 74.7(4) . .
C17 C16 S4 O12 -42.6(4) . .
C17 C16 S4 O13 -162.4(3) . .
C17 C18 C19 C20 171.7(4) 4_565 .
C18 C19 C20 C11 0.6(6) . .
C18 C19 C20 S3 -179.5(3) . .
C19 C20 S3 O8 116.8(3) . .
C19 C20 S3 O9 -5.9(4) . .
C19 C20 S3 O10 -127.0(3) . .
C20 C11 C12 C13 -8.5(6) . .
C20 C11 O14 Ho1 66.6(4) . .
C20 C11 O14 Ho2 -70.2(4) . .
C21 C22 C23 C24 -1.1(8) . .
C22 C21 N1 C32 -0.1(7) . .
C22 C21 N1 Ho2 -164.8(4) . .
C22 C23 C24 C25 179.2(5) . .
C22 C23 C24 C32 -0.3(7) . .
C23 C24 C25 C26 178.6(5) . .
C23 C24 C32 C31 -177.6(4) . .
C23 C24 C32 N1 1.6(6) . .
C24 C25 C26 C27 -0.8(7) . .
C24 C32 N1 C21 -1.4(6) . .
C24 C32 N1 Ho2 164.2(3) . .
C25 C24 C32 C31 2.8(6) . .
C25 C24 C32 N1 -178.0(4) . .
C25 C26 C27 C28 -175.6(5) . .
C25 C26 C27 C31 2.4(7) . .
C26 C27 C28 C29 179.0(4) . .
C26 C27 C31 C32 -1.3(6) . .
C26 C27 C31 N2 178.9(4) . .
C27 C28 C29 C30 0.9(8) . .
C27 C31 C32 C24 -1.3(6) . .
C27 C31 C32 N1 179.5(4) . .
C27 C31 N2 C30 2.8(6) . .
C27 C31 N2 Ho2 -162.7(3) . .
C28 C27 C31 C32 176.9(4) . .
C28 C27 C31 N2 -2.9(6) . .
C28 C29 C30 N2 -1.1(8) . .
C29 C30 N2 C31 -0.7(6) . .
C29 C30 N2 Ho2 163.4(4) . .
C31 C27 C28 C29 1.0(7) . .
C31 C32 N1 C21 177.8(4) . .
C31 C32 N1 Ho2 -16.6(5) . .
C32 C24 C25 C26 -1.8(7) . .
C32 C31 N2 C30 -177.0(4) . .
C32 C31 N2 Ho2 17.5(4) . .
C33 C34 C35 C36 -2.7(7) . .
C34 C33 N3 C44 1.8(6) . .
C34 C33 N3 Ho1 -165.6(3) . .
C34 C35 C36 C37 -178.9(4) . .
C34 C35 C36 C44 2.4(6) . .
C35 C36 C37 C38 179.3(4) . .
C35 C36 C44 C43 179.7(4) . .
C35 C36 C44 N3 0.0(6) . .
C36 C37 C38 C39 1.2(7) . .
C36 C44 N3 C33 -2.1(6) . .
C36 C44 N3 Ho1 166.1(3) . .
C37 C36 C44 C43 1.0(6) . .
C37 C36 C44 N3 -178.7(4) . .
C37 C38 C39 C40 -179.5(5) . .
C37 C38 C39 C43 0.6(7) . .
C38 C39 C40 C41 -179.7(5) . .
C38 C39 C43 C44 -1.6(6) . .
C38 C39 C43 N4 178.4(4) . .
C39 C40 C41 C42 1.2(8) . .
C39 C43 C44 C36 0.8(6) . .
C39 C43 C44 N3 -179.5(4) . .
C39 C43 N4 C42 1.3(6) . .
C39 C43 N4 Ho1 -167.0(3) . .
C40 C39 C43 C44 178.5(4) . .
C40 C39 C43 N4 -1.4(6) . .
C40 C41 C42 N4 -1.3(8) . .
C41 C42 N4 C43 0.1(7) . .
C41 C42 N4 Ho1 167.8(4) . .
C43 C39 C40 C41 0.1(7) . .
C43 C44 N3 C33 178.2(4) . .
C43 C44 N3 Ho1 -13.6(4) . .
C44 C36 C37 C38 -2.0(7) . .
C44 C43 N4 C42 -178.7(4) . .
C44 C43 N4 Ho1 13.1(4) . .
O14 C11 C12 C13 169.3(3) . .
O14 C11 C20 C19 -170.7(3) . .
O14 C11 C20 S3 9.3(5) . .
S1 C1 C2 C3 -174.2(3) . .
S1 C1 C10 C9 169.7(3) . .
S1 C1 C10 O7 -12.0(5) . .
S2 C5 C6 C7 -179.8(3) . 4_565
S4 C16 C17 C18 -172.6(3) . 4_666
Ho1 O1 S1 C1 61.8(2) . .
Ho1 O1 S1 O2 -179.80(18) . .
Ho1 O1 S1 O3 -51.3(2) . .
Ho1 O8 S3 C20 41.7(2) . .
Ho1 O8 S3 O9 160.60(18) . .
Ho1 O8 S3 O10 -70.8(2) . .
Ho1 O12 S4 C16 -77.3(3) . .
Ho1 O12 S4 O11 167.2(3) . .
Ho1 O12 S4 O13 39.0(4) . .
Ho2 O3 S1 C1 -44.9(2) . .
Ho2 O3 S1 O1 67.6(2) . .
Ho2 O3 S1 O2 -164.49(17) . .
Ho2 O4 S2 C5 -108.97(17) . .
Ho2 O4 S2 O5 5.38(18) . .
Ho2 O4 S2 O6 131.98(17) . .
Ho2 O5 S2 C5 108.56(16) . .
Ho2 O5 S2 O4 -5.22(17) . .
Ho2 O5 S2 O6 -131.18(16) . .
Ho2 O10 S3 C20 -66.0(2) . .
Ho2 O10 S3 O8 47.0(2) . .
Ho2 O10 S3 O9 176.14(17) . .
N1 C21 C22 C23 1.4(8) . .
N2 C31 C32 C24 178.5(4) . .
N2 C31 C32 N1 -0.7(5) . .
N3 C33 C34 C35 0.6(7) . .
N4 C43 C44 C36 -179.2(4) . .
N4 C43 C44 N3 0.5(5) . .
