# Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Yatimah Alias'
_publ_contact_author_email       YATIMAH70@UM.EDU.MY

_publ_section_title              
;
Calixarene C8-imidazolium interplay
as a design strategy for interpenetrating organic bilayers
;
loop_
_publ_author_name
'Yatimah Alias'
'Irene Ling'
'Colin L. Raston'
'Alexander N. Sobolev'

# Attachment '130808h_complex5.cif'

data_130808h
_database_code_depnum_ccdc_archive 'CCDC 725908'

# CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C28 H33 Gd O23 S4, C24 H20 P, C12 H23 N2, 7(H2 O)'
_chemical_formula_sum            'C64 H90 Gd N2 O30 P S4'
_chemical_formula_weight         1683.84

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'
P P 0.1023 0.0942 '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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_int_tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1299(3)
_cell_length_b                   15.0607(2)
_cell_length_c                   18.9204(3)
_cell_angle_alpha                95.725(1)
_cell_angle_beta                 108.508(2)
_cell_angle_gamma                102.781(2)
_cell_volume                     3660.09(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    50226
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      32.66

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1742
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            105256
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         32.74
_reflns_number_total             25096
_reflns_number_gt                19965
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0460P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         25096
_refine_ls_number_parameters     919
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0797
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.766636(7) 0.181942(6) 0.533158(5) 0.01225(3) Uani 1 1 d . . .
O01W O 0.67548(11) 0.24336(9) 0.60517(9) 0.0207(3) Uani 1 1 d . . .
H01A H 0.6519 0.2245 0.6387 0.031 Uiso 1 1 d . . .
H01B H 0.6416 0.2800 0.5850 0.031 Uiso 1 1 d . . .
O02W O 0.67978(10) 0.05783(8) 0.58074(8) 0.0170(3) Uani 1 1 d . . .
H02A H 0.6226 0.0634 0.5839 0.025 Uiso 1 1 d . . .
H02B H 0.6723 0.0010 0.5648 0.025 Uiso 1 1 d . . .
O03W O 0.90634(10) 0.14882(9) 0.62445(9) 0.0210(3) Uani 1 1 d . . .
H03A H 0.9222 0.0977 0.6266 0.032 Uiso 1 1 d . . .
H03B H 0.9624 0.1919 0.6394 0.032 Uiso 1 1 d . . .
O04W O 0.86229(12) 0.21770(9) 0.45297(9) 0.0251(3) Uani 1 1 d . . .
H04A H 0.9051 0.1895 0.4454 0.038 Uiso 1 1 d . . .
H04B H 0.8802 0.2726 0.4454 0.038 Uiso 1 1 d . . .
O05W O 0.71738(10) 0.30974(8) 0.47835(8) 0.0180(3) Uani 1 1 d . . .
H05A H 0.7623 0.3610 0.5003 0.027 Uiso 1 1 d . . .
H05B H 0.6751 0.3191 0.4383 0.027 Uiso 1 1 d . . .
O06W O 0.60775(10) 0.11993(9) 0.43266(8) 0.0201(3) Uani 1 1 d . . .
H06A H 0.5592 0.1449 0.4140 0.030 Uiso 1 1 d . . .
H06B H 0.5806 0.0623 0.4274 0.030 Uiso 1 1 d . . .
O07W O 0.78190(11) 0.04038(9) 0.46778(8) 0.0198(3) Uani 1 1 d . . .
H07A H 0.8016 0.0461 0.4301 0.030 Uiso 1 1 d . . .
H07B H 0.7832 -0.0134 0.4775 0.030 Uiso 1 1 d . . .
O08W O 0.55213(11) 0.35554(10) 0.55651(8) 0.0218(3) Uani 1 1 d . . .
H08A H 0.5173 0.3383 0.5843 0.033 Uiso 1 1 d . . .
H08B H 0.5094 0.3495 0.5119 0.033 Uiso 1 1 d . . .
O09W O 0.48836(11) 0.06267(9) 0.58741(8) 0.0198(3) Uani 1 1 d . . .
H09A H 0.5150 0.1059 0.6260 0.030 Uiso 1 1 d . . .
H09B H 0.4487 0.0825 0.5523 0.030 Uiso 1 1 d . . .
O10W O 0.64192(11) -0.12465(9) 0.52916(9) 0.0225(3) Uani 1 1 d . . .
H10A H 0.6929 -0.1403 0.5220 0.034 Uiso 1 1 d . . .
H10B H 0.6271 -0.1538 0.5621 0.034 Uiso 1 1 d . . .
O11W O 0.92944(13) 0.38464(10) 0.42563(9) 0.0292(3) Uani 1 1 d . . .
H11A H 0.9586 0.3907 0.4733 0.044 Uiso 1 1 d . . .
H11B H 0.9361 0.4387 0.4151 0.044 Uiso 1 1 d . . .
O12W O 0.90703(13) 0.73168(12) 0.32648(13) 0.0468(5) Uani 1 1 d . . .
H12A H 0.8576 0.7524 0.3311 0.070 Uiso 1 1 d . . .
H12B H 0.9108 0.6878 0.3514 0.070 Uiso 1 1 d . . .
O13W O 0.75737(11) 0.82916(9) 0.32101(9) 0.0242(3) Uani 1 1 d . . .
H13A H 0.7809 0.8873 0.3255 0.036 Uiso 1 1 d . . .
H13B H 0.6938 0.8145 0.2930 0.036 Uiso 1 1 d . . .
O14W O 0.79735(11) 0.86054(10) 0.47711(9) 0.0240(3) Uani 1 1 d . . .
H14A H 0.8584 0.8593 0.5026 0.036 Uiso 1 1 d . . .
H14B H 0.7910 0.8507 0.4306 0.036 Uiso 1 1 d . . .
O1 O 1.06587(14) 0.60035(10) 0.93133(9) 0.0338(4) Uani 1 1 d . . .
H1 H 1.0547 0.6536 0.9335 0.051 Uiso 1 1 calc R . .
C11 C 1.03446(14) 0.55854(12) 0.85769(11) 0.0148(3) Uani 1 1 d . . .
C12 C 1.07039(13) 0.60539(12) 0.80647(11) 0.0134(3) Uani 1 1 d . . .
C13 C 1.04021(14) 0.55998(12) 0.73222(11) 0.0162(4) Uani 1 1 d . . .
H13 H 1.0627 0.5911 0.6968 0.019 Uiso 1 1 calc R . .
C14 C 0.97743(14) 0.46947(13) 0.70892(11) 0.0157(3) Uani 1 1 d . . .
C15 C 0.94296(14) 0.42366(12) 0.75981(11) 0.0155(3) Uani 1 1 d . . .
H15 H 0.9007 0.3617 0.7436 0.019 Uiso 1 1 calc R . .
C16 C 0.96958(13) 0.46745(12) 0.83409(11) 0.0134(3) Uani 1 1 d . . .
S1 S 0.94310(4) 0.41603(3) 0.61397(3) 0.01533(9) Uani 1 1 d . . .
O11 O 0.88733(10) 0.32051(8) 0.60955(8) 0.0170(3) Uani 1 1 d . . .
O12 O 0.87742(11) 0.46448(9) 0.56559(8) 0.0221(3) Uani 1 1 d . . .
O13 O 1.03925(11) 0.42184(10) 0.59948(9) 0.0247(3) Uani 1 1 d . . .
C01 C 1.13903(13) 0.70405(12) 0.82900(11) 0.0145(3) Uani 1 1 d . . .
H011 H 1.1729 0.7191 0.8848 0.017 Uiso 1 1 calc R . .
H012 H 1.1941 0.7085 0.8067 0.017 Uiso 1 1 calc R . .
O2 O 1.01385(10) 0.76021(9) 0.90353(8) 0.0177(3) Uani 1 1 d . . .
H2 H 0.9555 0.7571 0.9083 0.026 Uiso 0.50 1 calc PR A 1
C21 C 1.01775(14) 0.79903(12) 0.84306(10) 0.0133(3) Uani 1 1 d . . .
C22 C 0.96161(14) 0.86445(12) 0.82040(11) 0.0143(3) Uani 1 1 d . . .
C23 C 0.96926(14) 0.90422(12) 0.75888(11) 0.0159(4) Uani 1 1 d . . .
H23 H 0.9321 0.9485 0.7434 0.019 Uiso 1 1 calc R . .
C24 C 1.03034(14) 0.88030(12) 0.71956(11) 0.0143(3) Uani 1 1 d . . .
C25 C 1.08566(14) 0.81509(12) 0.74174(11) 0.0139(3) Uani 1 1 d . . .
H25 H 1.1270 0.7985 0.7144 0.017 Uiso 1 1 calc R . .
C26 C 1.08018(13) 0.77474(11) 0.80349(10) 0.0127(3) Uani 1 1 d . . .
S2 S 1.03896(4) 0.93328(3) 0.64195(3) 0.01755(9) Uani 1 1 d . . .
O21 O 0.97865(15) 0.99976(11) 0.63705(11) 0.0369(4) Uani 1 1 d . . .
O22 O 1.14895(11) 0.97419(9) 0.65724(9) 0.0237(3) Uani 1 1 d . . .
O23 O 0.99509(10) 0.85951(9) 0.57417(8) 0.0200(3) Uani 1 1 d . . .
C02 C 0.89092(15) 0.88686(12) 0.86094(12) 0.0174(4) Uani 1 1 d . . .
H021 H 0.8753 0.9459 0.8497 0.021 Uiso 1 1 calc R . .
H022 H 0.9265 0.8948 0.9164 0.021 Uiso 1 1 calc R . .
O3 O 0.85221(11) 0.74255(10) 0.94386(9) 0.0279(3) Uani 1 1 d . . .
H3 H 0.9100 0.7662 0.9394 0.042 Uiso 0.50 1 calc PR B 2
C31 C 0.77556(14) 0.74227(12) 0.88080(11) 0.0148(3) Uani 1 1 d . . .
C32 C 0.68037(14) 0.67273(12) 0.85693(10) 0.0127(3) Uani 1 1 d . . .
C33 C 0.60580(14) 0.66887(12) 0.78752(11) 0.0151(3) Uani 1 1 d . . .
H33 H 0.5421 0.6220 0.7710 0.018 Uiso 1 1 calc R . .
C34 C 0.62302(14) 0.73267(13) 0.74168(11) 0.0160(3) Uani 1 1 d . . .
C35 C 0.71407(15) 0.80421(12) 0.76680(11) 0.0168(4) Uani 1 1 d . . .
H35 H 0.7243 0.8492 0.7362 0.020 Uiso 1 1 calc R . .
C36 C 0.79011(14) 0.81020(12) 0.83639(11) 0.0148(3) Uani 1 1 d . . .
S3 S 0.53343(4) 0.71808(3) 0.64900(3) 0.01891(9) Uani 1 1 d . . .
O31 O 0.55085(11) 0.80972(11) 0.62777(9) 0.0283(3) Uani 1 1 d . . .
O32 O 0.55663(14) 0.65162(12) 0.60010(9) 0.0366(4) Uani 1 1 d . . .
O33 O 0.43044(11) 0.68581(9) 0.65243(8) 0.0217(3) Uani 1 1 d . . .
C03 C 0.66307(14) 0.59825(12) 0.90373(10) 0.0140(3) Uani 1 1 d . . .
H031 H 0.7081 0.6223 0.9574 0.017 Uiso 1 1 calc R . .
H032 H 0.5902 0.5835 0.9014 0.017 Uiso 1 1 calc R . .
O4 O 0.86928(10) 0.57416(9) 0.94334(8) 0.0199(3) Uani 1 1 d . . .
H4 H 0.8540 0.6252 0.9382 0.030 Uiso 1 1 calc R . .
C41 C 0.78940(14) 0.50353(12) 0.89622(10) 0.0134(3) Uani 1 1 d . . .
C42 C 0.81122(14) 0.42341(12) 0.86846(10) 0.0128(3) Uani 1 1 d . . .
C43 C 0.72958(14) 0.35087(12) 0.81916(10) 0.0133(3) Uani 1 1 d . . .
H43 H 0.7435 0.2963 0.8000 0.016 Uiso 1 1 calc R . .
C44 C 0.62844(14) 0.35769(12) 0.79793(10) 0.0134(3) Uani 1 1 d . . .
C45 C 0.60721(14) 0.43704(12) 0.82647(10) 0.0137(3) Uani 1 1 d . . .
H45 H 0.5376 0.4409 0.8122 0.016 Uiso 1 1 calc R . .
C46 C 0.68645(14) 0.51061(12) 0.87558(10) 0.0130(3) Uani 1 1 d . . .
S4 S 0.52512(3) 0.26773(3) 0.73256(3) 0.01362(8) Uani 1 1 d . . .
O41 O 0.57516(10) 0.19837(9) 0.71146(8) 0.0182(3) Uani 1 1 d . . .
O42 O 0.45419(10) 0.23174(9) 0.77078(8) 0.0197(3) Uani 1 1 d . . .
O43 O 0.47642(10) 0.30807(9) 0.66851(8) 0.0198(3) Uani 1 1 d . . .
C04 C 0.92232(14) 0.41874(12) 0.88663(11) 0.0138(3) Uani 1 1 d . . .
H041 H 0.9243 0.3532 0.8805 0.017 Uiso 1 1 calc R . .
H042 H 0.9634 0.4487 0.9400 0.017 Uiso 1 1 calc R . .
P1 P 0.65700(4) 1.06502(3) 0.91901(3) 0.01435(9) Uani 1 1 d . . .
C111 C 0.62109(15) 1.16697(12) 0.94588(11) 0.0170(4) Uani 1 1 d . . .
C112 C 0.69149(16) 1.25406(13) 0.96554(11) 0.0194(4) Uani 1 1 d . . .
H112 H 0.7588 1.2604 0.9633 0.023 Uiso 1 1 calc R . .
C113 C 0.66311(18) 1.33167(13) 0.98843(12) 0.0238(4) Uani 1 1 d . . .
H113 H 0.7111 1.3911 1.0021 0.029 Uiso 1 1 calc R . .
C114 C 0.56480(18) 1.32217(14) 0.99132(12) 0.0259(4) Uani 1 1 d . . .
H114 H 0.5454 1.3753 1.0067 0.031 Uiso 1 1 calc R . .
C115 C 0.49436(18) 1.23553(15) 0.97192(14) 0.0290(5) Uani 1 1 d . . .
H115 H 0.4270 1.2296 0.9740 0.035 Uiso 1 1 calc R . .
C116 C 0.52212(16) 1.15780(14) 0.94960(13) 0.0240(4) Uani 1 1 d . . .
H116 H 0.4742 1.0984 0.9368 0.029 Uiso 1 1 calc R . .
C121 C 0.71046(14) 1.01771(12) 1.00129(11) 0.0160(3) Uani 1 1 d . . .
C122 C 0.70074(15) 1.04682(13) 1.07051(11) 0.0177(4) Uani 1 1 d . . .
H122 H 0.6670 1.0939 1.0754 0.021 Uiso 1 1 calc R . .
C123 C 0.74094(15) 1.00616(14) 1.13221(12) 0.0222(4) Uani 1 1 d . . .
H123 H 0.7346 1.0255 1.1794 0.027 Uiso 1 1 calc R . .
C124 C 0.79020(16) 0.93763(15) 1.12516(13) 0.0259(4) Uani 1 1 d . . .
H124 H 0.8180 0.9106 1.1677 0.031 Uiso 1 1 calc R . .
C125 C 0.79915(17) 0.90822(15) 1.05643(13) 0.0267(5) Uani 1 1 d . . .
H125 H 0.8322 0.8606 1.0517 0.032 Uiso 1 1 calc R . .
C126 C 0.75990(16) 0.94823(14) 0.99469(12) 0.0221(4) Uani 1 1 d . . .
H126 H 0.7666 0.9284 0.9477 0.027 Uiso 1 1 calc R . .
C131 C 0.54401(14) 0.98225(13) 0.85234(11) 0.0163(4) Uani 1 1 d . . .
C132 C 0.52232(16) 0.88833(13) 0.85763(12) 0.0214(4) Uani 1 1 d . . .
H132 H 0.5654 0.8673 0.8985 0.026 Uiso 1 1 calc R . .
C133 C 0.43685(17) 0.82626(15) 0.80218(14) 0.0281(5) Uani 1 1 d . . .
H133 H 0.4213 0.7624 0.8054 0.034 Uiso 1 1 calc R . .
C134 C 0.37438(16) 0.85616(16) 0.74257(13) 0.0286(5) Uani 1 1 d . . .
H134 H 0.3170 0.8128 0.7046 0.034 Uiso 1 1 calc R . .
C135 C 0.39518(16) 0.94954(16) 0.73789(12) 0.0256(4) Uani 1 1 d . . .
H135 H 0.3513 0.9699 0.6971 0.031 Uiso 1 1 calc R . .
C136 C 0.47976(15) 1.01320(14) 0.79262(12) 0.0204(4) Uani 1 1 d . . .
H136 H 0.4939 1.0771 0.7895 0.025 Uiso 1 1 calc R . .
C141 C 0.75505(14) 1.09323(12) 0.87701(11) 0.0156(3) Uani 1 1 d . . .
C142 C 0.73105(15) 1.07631(13) 0.79884(11) 0.0182(4) Uani 1 1 d . . .
H142 H 0.6620 1.0470 0.7661 0.022 Uiso 1 1 calc R . .
C143 C 0.80937(16) 1.10285(14) 0.76896(12) 0.0216(4) Uani 1 1 d . . .
H143 H 0.7936 1.0919 0.7156 0.026 Uiso 1 1 calc R . .
C144 C 0.91037(16) 1.14534(13) 0.81721(12) 0.0210(4) Uani 1 1 d . . .
H144 H 0.9634 1.1632 0.7966 0.025 Uiso 1 1 calc R . .
C145 C 0.93437(15) 1.16193(14) 0.89500(12) 0.0213(4) Uani 1 1 d . . .
H145 H 1.0035 1.1914 0.9275 0.026 Uiso 1 1 calc R . .
C146 C 0.85741(15) 1.13549(13) 0.92558(11) 0.0189(4) Uani 1 1 d . . .
H146 H 0.8739 1.1459 0.9790 0.023 Uiso 1 1 calc R . .
N1 N 0.76377(13) 0.58707(12) 0.64472(10) 0.0206(3) Uani 1 1 d . . .
N2 N 0.72385(12) 0.60188(11) 0.52735(9) 0.0172(3) Uani 1 1 d . . .
C1 C 0.7588(2) 0.55332(19) 0.71346(14) 0.0369(6) Uani 1 1 d . . .
H1A H 0.7018 0.4969 0.6999 0.055 Uiso 1 1 calc R . .
H1B H 0.7471 0.6008 0.7466 0.055 Uiso 1 1 calc R . .
H1C H 0.8243 0.5396 0.7400 0.055 Uiso 1 1 calc R . .
C2 C 0.69857(15) 0.55029(13) 0.57493(12) 0.0185(4) Uani 1 1 d . . .
H2A H 0.6428 0.4958 0.5612 0.022 Uiso 1 1 calc R . .
C3 C 0.80934(16) 0.67354(14) 0.56886(13) 0.0246(4) Uani 1 1 d . . .
H3A H 0.8447 0.7208 0.5494 0.030 Uiso 1 1 calc R . .
C4 C 0.83347(17) 0.66446(15) 0.64163(13) 0.0263(4) Uani 1 1 d . . .
H4A H 0.8888 0.7044 0.6834 0.032 Uiso 1 1 calc R . .
C5 C 0.66998(16) 0.58472(16) 0.44499(12) 0.0243(4) Uani 1 1 d . . .
H5A H 0.6631 0.6442 0.4289 0.029 Uiso 1 1 calc R . .
H5B H 0.5994 0.5439 0.4326 0.029 Uiso 1 1 calc R . .
C6 C 0.72512(15) 0.54047(14) 0.40099(11) 0.0194(4) Uani 1 1 d . . .
H6A H 0.7266 0.4783 0.4133 0.023 Uiso 1 1 calc R . .
H6B H 0.7976 0.5785 0.4162 0.023 Uiso 1 1 calc R . .
C7 C 0.67124(15) 0.53144(13) 0.31551(11) 0.0191(4) Uani 1 1 d . . .
H7A H 0.5966 0.5009 0.3019 0.023 Uiso 1 1 calc R . .
H7B H 0.6777 0.5942 0.3027 0.023 Uiso 1 1 calc R . .
C8 C 0.71558(16) 0.47644(14) 0.26861(12) 0.0213(4) Uani 1 1 d . . .
H8A H 0.7113 0.4146 0.2830 0.026 Uiso 1 1 calc R . .
H8B H 0.7898 0.5082 0.2815 0.026 Uiso 1 1 calc R . .
C9 C 0.66156(16) 0.46344(14) 0.18296(12) 0.0234(4) Uani 1 1 d . . .
H9A H 0.5870 0.4335 0.1704 0.028 Uiso 1 1 calc R . .
H9B H 0.6900 0.4206 0.1577 0.028 Uiso 1 1 calc R . .
C010 C 0.67228(17) 0.55241(15) 0.15034(13) 0.0250(4) Uani 1 1 d . . .
H101 H 0.6192 0.5404 0.0991 0.030 Uiso 1 1 calc R . .
H102 H 0.6585 0.6003 0.1826 0.030 Uiso 1 1 calc R . .
C011 C 0.77799(19) 0.58955(17) 0.14511(16) 0.0360(6) Uani 1 1 d . . .
H11X H 0.7861 0.5475 0.1051 0.043 Uiso 1 1 calc R . .
H11Y H 0.8317 0.5897 0.1938 0.043 Uiso 1 1 calc R . .
C012 C 0.7956(3) 0.68698(18) 0.12750(17) 0.0501(8) Uani 1 1 d . . .
H12X H 0.8650 0.7070 0.1246 0.075 Uiso 1 1 calc R . .
H12Y H 0.7898 0.7294 0.1677 0.075 Uiso 1 1 calc R . .
H12Z H 0.7436 0.6872 0.0789 0.075 Uiso 1 1 calc R . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O06W 2.3529(14) . ?
Gd1 O04W 2.3583(14) . ?
Gd1 O03W 2.3605(14) . ?
Gd1 O11 2.3689(13) . ?
Gd1 O01W 2.4002(14) . ?
Gd1 O05W 2.4077(12) . ?
Gd1 O02W 2.4152(13) . ?
Gd1 O07W 2.4431(13) . ?
O01W H01A 0.8501 . ?
O01W H01B 0.8500 . ?
O02W H02A 0.8500 . ?
O02W H02B 0.8500 . ?
O03W H03A 0.8500 . ?
O03W H03B 0.8500 . ?
O04W H04A 0.8500 . ?
O04W H04B 0.8500 . ?
O05W H05A 0.8500 . ?
O05W H05B 0.8500 . ?
O06W H06A 0.8500 . ?
O06W H06B 0.8500 . ?
O07W H07A 0.8500 . ?
O07W H07B 0.8500 . ?
O08W H08A 0.8500 . ?
O08W H08B 0.8499 . ?
O09W H09A 0.8500 . ?
O09W H09B 0.8500 . ?
O10W H10A 0.8501 . ?
O10W H10B 0.8500 . ?
O11W H11A 0.8499 . ?
O11W H11B 0.8501 . ?
O12W H12A 0.8500 . ?
O12W H12B 0.8499 . ?
O13W H13A 0.8500 . ?
O13W H13B 0.8500 . ?
O14W H14A 0.8500 . ?
O14W H14B 0.8500 . ?
O1 C11 1.358(2) . ?
O1 H1 0.8500 . ?
C11 C16 1.408(2) . ?
C11 C12 1.409(3) . ?
C12 C13 1.386(3) . ?
C12 C01 1.518(2) . ?
C13 C14 1.392(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 S1 1.7594(19) . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 C04 1.524(2) . ?
S1 O13 1.4551(15) . ?
S1 O12 1.4578(14) . ?
S1 O11 1.4594(13) . ?
C01 C26 1.516(2) . ?
C01 H011 0.9900 . ?
C01 H012 0.9900 . ?
O2 C21 1.347(2) . ?
O2 H2 0.8500 . ?
C21 C26 1.407(2) . ?
C21 C22 1.413(3) . ?
C22 C23 1.384(3) . ?
C22 C02 1.511(3) . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.402(2) . ?
C24 S2 1.7640(19) . ?
C25 C26 1.385(3) . ?
C25 H25 0.9500 . ?
S2 O21 1.4434(15) . ?
S2 O22 1.4607(15) . ?
S2 O23 1.4729(15) . ?
C02 C36 1.524(3) . ?
C02 H021 0.9900 . ?
C02 H022 0.9900 . ?
O3 C31 1.332(2) . ?
O3 H3 0.8500 . ?
C31 C36 1.408(3) . ?
C31 C32 1.417(3) . ?
C32 C33 1.385(3) . ?
C32 C03 1.522(2) . ?
C33 C34 1.390(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(3) . ?
C34 S3 1.7653(19) . ?
C35 C36 1.390(3) . ?
C35 H35 0.9500 . ?
S3 O33 1.4530(15) . ?
S3 O32 1.4555(16) . ?
S3 O31 1.4662(15) . ?
C03 C46 1.516(2) . ?
C03 H031 0.9900 . ?
C03 H032 0.9900 . ?
O4 C41 1.357(2) . ?
O4 H4 0.8500 . ?
C41 C42 1.403(2) . ?
C41 C46 1.413(2) . ?
C42 C43 1.397(2) . ?
C42 C04 1.516(2) . ?
C43 C44 1.387(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(2) . ?
C44 S4 1.7723(18) . ?
C45 C46 1.389(2) . ?
C45 H45 0.9500 . ?
S4 O43 1.4538(14) . ?
S4 O42 1.4558(14) . ?
S4 O41 1.4743(14) . ?
C04 H041 0.9900 . ?
C04 H042 0.9900 . ?
P1 C121 1.7930(19) . ?
P1 C131 1.7947(19) . ?
P1 C111 1.7962(19) . ?
P1 C141 1.7993(19) . ?
C111 C112 1.392(3) . ?
C111 C116 1.400(3) . ?
C112 C113 1.390(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.384(3) . ?
C113 H113 0.9500 . ?
C114 C115 1.388(3) . ?
C114 H114 0.9500 . ?
C115 C116 1.383(3) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.397(3) . ?
C121 C122 1.397(3) . ?
C122 C123 1.391(3) . ?
C122 H122 0.9500 . ?
C123 C124 1.384(3) . ?
C123 H123 0.9500 . ?
C124 C125 1.385(3) . ?
C124 H124 0.9500 . ?
C125 C126 1.383(3) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.400(3) . ?
C131 C132 1.400(3) . ?
C132 C133 1.391(3) . ?
C132 H132 0.9500 . ?
C133 C134 1.378(3) . ?
C133 H133 0.9500 . ?
C134 C135 1.389(3) . ?
C134 H134 0.9500 . ?
C135 C136 1.389(3) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C142 1.391(3) . ?
C141 C146 1.405(3) . ?
C142 C143 1.397(3) . ?
C142 H142 0.9500 . ?
C143 C144 1.390(3) . ?
C143 H143 0.9500 . ?
C144 C145 1.384(3) . ?
C144 H144 0.9500 . ?
C145 C146 1.389(3) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
N1 C2 1.325(3) . ?
N1 C4 1.369(3) . ?
N1 C1 1.459(3) . ?
N2 C2 1.328(2) . ?
N2 C3 1.376(3) . ?
N2 C5 1.468(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9500 . ?
C3 C4 1.338(3) . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9500 . ?
C5 C6 1.508(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.530(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.517(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.527(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C010 1.528(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C010 C011 1.513(3) . ?
C010 H101 0.9900 . ?
C010 H102 0.9900 . ?
C011 C012 1.522(3) . ?
C011 H11X 0.9900 . ?
C011 H11Y 0.9900 . ?
C012 H12X 0.9800 . ?
C012 H12Y 0.9800 . ?
C012 H12Z 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O06W Gd1 O04W 94.24(5) . . ?
O06W Gd1 O03W 145.95(4) . . ?
O04W Gd1 O03W 92.74(5) . . ?
O06W Gd1 O11 144.68(4) . . ?
O04W Gd1 O11 81.27(5) . . ?
O03W Gd1 O11 69.36(4) . . ?
O06W Gd1 O01W 88.72(5) . . ?
O04W Gd1 O01W 143.86(5) . . ?
O03W Gd1 O01W 104.68(5) . . ?
O11 Gd1 O01W 75.90(5) . . ?
O06W Gd1 O05W 72.98(4) . . ?
O04W Gd1 O05W 73.28(5) . . ?
O03W Gd1 O05W 140.64(4) . . ?
O11 Gd1 O05W 72.18(4) . . ?
O01W Gd1 O05W 73.24(5) . . ?
O06W Gd1 O02W 77.43(5) . . ?
O04W Gd1 O02W 144.46(5) . . ?
O03W Gd1 O02W 77.63(5) . . ?
O11 Gd1 O02W 124.77(5) . . ?
O01W Gd1 O02W 71.22(4) . . ?
O05W Gd1 O02W 133.65(5) . . ?
O06W Gd1 O07W 74.11(5) . . ?
O04W Gd1 O07W 69.58(5) . . ?
O03W Gd1 O07W 77.28(5) . . ?
O11 Gd1 O07W 134.12(5) . . ?
O01W Gd1 O07W 144.64(5) . . ?
O05W Gd1 O07W 127.44(5) . . ?
O02W Gd1 O07W 74.93(4) . . ?
Gd1 O01W H01A 133.4 . . ?
Gd1 O01W H01B 115.4 . . ?
H01A O01W H01B 107.6 . . ?
Gd1 O02W H02A 114.0 . . ?
Gd1 O02W H02B 122.9 . . ?
H02A O02W H02B 107.9 . . ?
Gd1 O03W H03A 128.4 . . ?
Gd1 O03W H03B 114.2 . . ?
H03A O03W H03B 107.6 . . ?
Gd1 O04W H04A 125.2 . . ?
Gd1 O04W H04B 121.4 . . ?
H04A O04W H04B 107.7 . . ?
Gd1 O05W H05A 111.8 . . ?
Gd1 O05W H05B 139.0 . . ?
H05A O05W H05B 107.7 . . ?
Gd1 O06W H06A 129.7 . . ?
Gd1 O06W H06B 115.9 . . ?
H06A O06W H06B 107.7 . . ?
Gd1 O07W H07A 115.8 . . ?
Gd1 O07W H07B 135.6 . . ?
H07A O07W H07B 107.5 . . ?
H08A O08W H08B 107.4 . . ?
H09A O09W H09B 107.3 . . ?
H10A O10W H10B 107.4 . . ?
H11A O11W H11B 107.3 . . ?
H12A O12W H12B 107.2 . . ?
H13A O13W H13B 107.6 . . ?
H14A O14W H14B 107.0 . . ?
C11 O1 H1 109.5 . . ?
O1 C11 C16 119.56(16) . . ?
O1 C11 C12 119.63(16) . . ?
C16 C11 C12 120.76(17) . . ?
C13 C12 C11 118.56(16) . . ?
C13 C12 C01 118.81(16) . . ?
C11 C12 C01 122.62(17) . . ?
C12 C13 C14 120.90(17) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 120.16(18) . . ?
C15 C14 S1 121.51(14) . . ?
C13 C14 S1 118.33(14) . . ?
C16 C15 C14 120.63(17) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 118.96(17) . . ?
C15 C16 C04 119.41(16) . . ?
C11 C16 C04 121.50(17) . . ?
O13 S1 O12 112.31(9) . . ?
O13 S1 O11 112.04(8) . . ?
O12 S1 O11 111.77(8) . . ?
O13 S1 C14 106.81(9) . . ?
O12 S1 C14 108.36(9) . . ?
O11 S1 C14 105.10(8) . . ?
S1 O11 Gd1 147.90(9) . . ?
C26 C01 C12 113.08(14) . . ?
C26 C01 H011 109.0 . . ?
C12 C01 H011 109.0 . . ?
C26 C01 H012 109.0 . . ?
C12 C01 H012 109.0 . . ?
H011 C01 H012 107.8 . . ?
C21 O2 H2 109.5 . . ?
O2 C21 C26 118.94(16) . . ?
O2 C21 C22 120.66(16) . . ?
C26 C21 C22 120.39(17) . . ?
C23 C22 C21 118.94(17) . . ?
C23 C22 C02 120.97(17) . . ?
C21 C22 C02 120.03(17) . . ?
C22 C23 C24 120.90(17) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 120.21(17) . . ?
C23 C24 S2 119.54(14) . . ?
C25 C24 S2 120.24(14) . . ?
C26 C25 C24 120.15(17) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 119.39(16) . . ?
C25 C26 C01 121.50(16) . . ?
C21 C26 C01 119.10(16) . . ?
O21 S2 O22 114.12(10) . . ?
O21 S2 O23 111.66(10) . . ?
O22 S2 O23 110.46(8) . . ?
O21 S2 C24 106.31(9) . . ?
O22 S2 C24 106.81(9) . . ?
O23 S2 C24 107.02(8) . . ?
C22 C02 C36 111.16(15) . . ?
C22 C02 H021 109.4 . . ?
C36 C02 H021 109.4 . . ?
C22 C02 H022 109.4 . . ?
C36 C02 H022 109.4 . . ?
H021 C02 H022 108.0 . . ?
C31 O3 H3 109.5 . . ?
O3 C31 C36 119.78(17) . . ?
O3 C31 C32 120.53(16) . . ?
C36 C31 C32 119.67(17) . . ?
C33 C32 C31 119.24(16) . . ?
C33 C32 C03 119.96(16) . . ?
C31 C32 C03 120.62(16) . . ?
C32 C33 C34 120.82(17) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C35 120.08(18) . . ?
C33 C34 S3 119.78(14) . . ?
C35 C34 S3 119.99(14) . . ?
C36 C35 C34 120.36(17) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 119.59(17) . . ?
C35 C36 C02 119.22(17) . . ?
C31 C36 C02 121.07(17) . . ?
O33 S3 O32 112.52(10) . . ?
O33 S3 O31 112.15(9) . . ?
O32 S3 O31 111.24(10) . . ?
O33 S3 C34 107.25(9) . . ?
O32 S3 C34 107.63(9) . . ?
O31 S3 C34 105.60(9) . . ?
C46 C03 C32 111.92(15) . . ?
C46 C03 H031 109.2 . . ?
C32 C03 H031 109.2 . . ?
C46 C03 H032 109.2 . . ?
C32 C03 H032 109.2 . . ?
H031 C03 H032 107.9 . . ?
C41 O4 H4 109.5 . . ?
O4 C41 C42 118.60(16) . . ?
O4 C41 C46 120.65(16) . . ?
C42 C41 C46 120.75(16) . . ?
C43 C42 C41 118.96(16) . . ?
C43 C42 C04 120.41(16) . . ?
C41 C42 C04 120.45(16) . . ?
C44 C43 C42 120.65(16) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 120.07(16) . . ?
C43 C44 S4 120.85(14) . . ?
C45 C44 S4 119.07(14) . . ?
C46 C45 C44 120.88(17) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C41 118.69(16) . . ?
C45 C46 C03 120.48(16) . . ?
C41 C46 C03 120.78(16) . . ?
O43 S4 O42 112.23(8) . . ?
O43 S4 O41 112.18(8) . . ?
O42 S4 O41 112.27(8) . . ?
O43 S4 C44 106.92(8) . . ?
O42 S4 C44 108.06(8) . . ?
O41 S4 C44 104.65(8) . . ?
C42 C04 C16 110.28(14) . . ?
C42 C04 H041 109.6 . . ?
C16 C04 H041 109.6 . . ?
C42 C04 H042 109.6 . . ?
C16 C04 H042 109.6 . . ?
H041 C04 H042 108.1 . . ?
C121 P1 C131 110.55(9) . . ?
C121 P1 C111 109.90(9) . . ?
C131 P1 C111 108.67(9) . . ?
C121 P1 C141 107.35(9) . . ?
C131 P1 C141 109.92(9) . . ?
C111 P1 C141 110.44(9) . . ?
C112 C111 C116 119.89(18) . . ?
C112 C111 P1 120.88(15) . . ?
C116 C111 P1 119.19(14) . . ?
C113 C112 C111 119.91(19) . . ?
C113 C112 H112 120.0 . . ?
C111 C112 H112 120.0 . . ?
C114 C113 C112 119.87(19) . . ?
C114 C113 H113 120.1 . . ?
C112 C113 H113 120.1 . . ?
C113 C114 C115 120.47(19) . . ?
C113 C114 H114 119.8 . . ?
C115 C114 H114 119.8 . . ?
C116 C115 C114 120.1(2) . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C111 119.76(19) . . ?
C115 C116 H116 120.1 . . ?
C111 C116 H116 120.1 . . ?
C126 C121 C122 119.85(18) . . ?
C126 C121 P1 118.69(15) . . ?
C122 C121 P1 121.43(14) . . ?
C123 C122 C121 119.32(18) . . ?
C123 C122 H122 120.3 . . ?
C121 C122 H122 120.3 . . ?
C124 C123 C122 120.4(2) . . ?
C124 C123 H123 119.8 . . ?
C122 C123 H123 119.8 . . ?
C123 C124 C125 120.3(2) . . ?
C123 C124 H124 119.8 . . ?
C125 C124 H124 119.8 . . ?
C126 C125 C124 119.9(2) . . ?
C126 C125 H125 120.0 . . ?
C124 C125 H125 120.0 . . ?
C125 C126 C121 120.2(2) . . ?
C125 C126 H126 119.9 . . ?
C121 C126 H126 119.9 . . ?
C136 C131 C132 120.40(18) . . ?
C136 C131 P1 118.28(14) . . ?
C132 C131 P1 121.27(15) . . ?
C133 C132 C131 119.0(2) . . ?
C133 C132 H132 120.5 . . ?
C131 C132 H132 120.5 . . ?
C134 C133 C132 120.8(2) . . ?
C134 C133 H133 119.6 . . ?
C132 C133 H133 119.6 . . ?
C133 C134 C135 120.2(2) . . ?
C133 C134 H134 119.9 . . ?
C135 C134 H134 119.9 . . ?
C136 C135 C134 120.3(2) . . ?
C136 C135 H135 119.8 . . ?
C134 C135 H135 119.8 . . ?
C135 C136 C131 119.32(19) . . ?
C135 C136 H136 120.3 . . ?
C131 C136 H136 120.3 . . ?
C142 C141 C146 120.34(18) . . ?
C142 C141 P1 121.68(14) . . ?
C146 C141 P1 117.96(15) . . ?
C141 C142 C143 119.43(18) . . ?
C141 C142 H142 120.3 . . ?
C143 C142 H142 120.3 . . ?
C144 C143 C142 120.01(19) . . ?
C144 C143 H143 120.0 . . ?
C142 C143 H143 120.0 . . ?
C145 C144 C143 120.59(19) . . ?
C145 C144 H144 119.7 . . ?
C143 C144 H144 119.7 . . ?
C144 C145 C146 120.06(18) . . ?
C144 C145 H145 120.0 . . ?
C146 C145 H145 120.0 . . ?
C145 C146 C141 119.56(18) . . ?
C145 C146 H146 120.2 . . ?
C141 C146 H146 120.2 . . ?
C2 N1 C4 108.37(17) . . ?
C2 N1 C1 125.7(2) . . ?
C4 N1 C1 125.9(2) . . ?
C2 N2 C3 107.93(17) . . ?
C2 N2 C5 125.74(17) . . ?
C3 N2 C5 126.32(17) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 N2 108.92(17) . . ?
N1 C2 H2A 125.5 . . ?
N2 C2 H2A 125.5 . . ?
C4 C3 N2 107.39(18) . . ?
C4 C3 H3A 126.3 . . ?
N2 C3 H3A 126.3 . . ?
C3 C4 N1 107.38(19) . . ?
C3 C4 H4A 126.3 . . ?
N1 C4 H4A 126.3 . . ?
N2 C5 C6 113.09(16) . . ?
N2 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
N2 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 C7 111.21(16) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 113.12(16) . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 C9 114.62(17) . . ?
C7 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C8 C9 C010 115.05(17) . . ?
C8 C9 H9A 108.5 . . ?
C010 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
C010 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C011 C010 C9 113.46(18) . . ?
C011 C010 H101 108.9 . . ?
C9 C010 H101 108.9 . . ?
C011 C010 H102 108.9 . . ?
C9 C010 H102 108.9 . . ?
H101 C010 H102 107.7 . . ?
C010 C011 C012 113.3(2) . . ?
C010 C011 H11X 108.9 . . ?
C012 C011 H11X 108.9 . . ?
C010 C011 H11Y 108.9 . . ?
C012 C011 H11Y 108.9 . . ?
H11X C011 H11Y 107.7 . . ?
C011 C012 H12X 109.5 . . ?
C011 C012 H12Y 109.5 . . ?
H12X C012 H12Y 109.5 . . ?
C011 C012 H12Z 109.5 . . ?
H12X C012 H12Z 109.5 . . ?
H12Y C012 H12Z 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C11 C12 C13 177.70(17) . . . . ?
C16 C11 C12 C13 0.2(3) . . . . ?
O1 C11 C12 C01 -3.5(3) . . . . ?
C16 C11 C12 C01 179.02(16) . . . . ?
C11 C12 C13 C14 -1.2(3) . . . . ?
C01 C12 C13 C14 179.92(16) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C12 C13 C14 S1 -179.52(14) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
S1 C14 C15 C16 -179.01(14) . . . . ?
C14 C15 C16 C11 -1.6(3) . . . . ?
C14 C15 C16 C04 174.24(16) . . . . ?
O1 C11 C16 C15 -176.30(17) . . . . ?
C12 C11 C16 C15 1.2(3) . . . . ?
O1 C11 C16 C04 7.9(3) . . . . ?
C12 C11 C16 C04 -174.57(16) . . . . ?
C15 C14 S1 O13 -125.21(16) . . . . ?
C13 C14 S1 O13 55.14(17) . . . . ?
C15 C14 S1 O12 113.59(16) . . . . ?
C13 C14 S1 O12 -66.06(17) . . . . ?
C15 C14 S1 O11 -6.03(18) . . . . ?
C13 C14 S1 O11 174.32(14) . . . . ?
O13 S1 O11 Gd1 -87.19(16) . . . . ?
O12 S1 O11 Gd1 39.86(18) . . . . ?
C14 S1 O11 Gd1 157.18(15) . . . . ?
O06W Gd1 O11 S1 -41.1(2) . . . . ?
O04W Gd1 O11 S1 43.89(15) . . . . ?
O03W Gd1 O11 S1 140.17(17) . . . . ?
O01W Gd1 O11 S1 -107.88(16) . . . . ?
O05W Gd1 O11 S1 -31.26(15) . . . . ?
O02W Gd1 O11 S1 -162.52(14) . . . . ?
O07W Gd1 O11 S1 94.04(16) . . . . ?
C13 C12 C01 C26 77.9(2) . . . . ?
C11 C12 C01 C26 -101.0(2) . . . . ?
O2 C21 C22 C23 178.70(16) . . . . ?
C26 C21 C22 C23 -0.1(3) . . . . ?
O2 C21 C22 C02 -4.0(3) . . . . ?
C26 C21 C22 C02 177.18(16) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C02 C22 C23 C24 -176.94(17) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C22 C23 C24 S2 -179.45(14) . . . . ?
C23 C24 C25 C26 -0.5(3) . . . . ?
S2 C24 C25 C26 178.90(14) . . . . ?
C24 C25 C26 C21 0.7(3) . . . . ?
C24 C25 C26 C01 -179.97(16) . . . . ?
O2 C21 C26 C25 -179.26(16) . . . . ?
C22 C21 C26 C25 -0.4(3) . . . . ?
O2 C21 C26 C01 1.4(2) . . . . ?
C22 C21 C26 C01 -179.73(15) . . . . ?
C12 C01 C26 C25 -103.7(2) . . . . ?
C12 C01 C26 C21 75.6(2) . . . . ?
C23 C24 S2 O21 2.72(19) . . . . ?
C25 C24 S2 O21 -176.69(16) . . . . ?
C23 C24 S2 O22 124.94(16) . . . . ?
C25 C24 S2 O22 -54.47(17) . . . . ?
C23 C24 S2 O23 -116.74(16) . . . . ?
C25 C24 S2 O23 63.85(17) . . . . ?
C23 C22 C02 C36 100.7(2) . . . . ?
C21 C22 C02 C36 -76.6(2) . . . . ?
O3 C31 C32 C33 -173.82(17) . . . . ?
C36 C31 C32 C33 4.5(3) . . . . ?
O3 C31 C32 C03 1.3(3) . . . . ?
C36 C31 C32 C03 179.63(16) . . . . ?
C31 C32 C33 C34 -0.6(3) . . . . ?
C03 C32 C33 C34 -175.73(16) . . . . ?
C32 C33 C34 C35 -3.0(3) . . . . ?
C32 C33 C34 S3 172.57(14) . . . . ?
C33 C34 C35 C36 2.6(3) . . . . ?
S3 C34 C35 C36 -172.95(14) . . . . ?
C34 C35 C36 C31 1.3(3) . . . . ?
C34 C35 C36 C02 177.43(16) . . . . ?
O3 C31 C36 C35 173.45(17) . . . . ?
C32 C31 C36 C35 -4.9(3) . . . . ?
O3 C31 C36 C02 -2.6(3) . . . . ?
C32 C31 C36 C02 179.09(16) . . . . ?
C22 C02 C36 C35 -77.1(2) . . . . ?
C22 C02 C36 C31 98.9(2) . . . . ?
C33 C34 S3 O33 39.40(17) . . . . ?
C35 C34 S3 O33 -145.01(15) . . . . ?
C33 C34 S3 O32 -81.90(18) . . . . ?
C35 C34 S3 O32 93.69(17) . . . . ?
C33 C34 S3 O31 159.19(15) . . . . ?
C35 C34 S3 O31 -25.23(18) . . . . ?
C33 C32 C03 C46 79.8(2) . . . . ?
C31 C32 C03 C46 -95.3(2) . . . . ?
O4 C41 C42 C43 -179.19(16) . . . . ?
C46 C41 C42 C43 0.8(3) . . . . ?
O4 C41 C42 C04 -4.0(2) . . . . ?
C46 C41 C42 C04 175.94(16) . . . . ?
C41 C42 C43 C44 -0.1(3) . . . . ?
C04 C42 C43 C44 -175.20(16) . . . . ?
C42 C43 C44 C45 -0.7(3) . . . . ?
C42 C43 C44 S4 177.55(13) . . . . ?
C43 C44 C45 C46 0.8(3) . . . . ?
S4 C44 C45 C46 -177.54(13) . . . . ?
C44 C45 C46 C41 0.0(3) . . . . ?
C44 C45 C46 C03 177.43(16) . . . . ?
O4 C41 C46 C45 179.23(16) . . . . ?
C42 C41 C46 C45 -0.7(3) . . . . ?
O4 C41 C46 C03 1.8(3) . . . . ?
C42 C41 C46 C03 -178.21(16) . . . . ?
C32 C03 C46 C45 -96.52(19) . . . . ?
C32 C03 C46 C41 80.9(2) . . . . ?
C43 C44 S4 O43 -120.43(15) . . . . ?
C45 C44 S4 O43 57.87(16) . . . . ?
C43 C44 S4 O42 118.56(15) . . . . ?
C45 C44 S4 O42 -63.14(16) . . . . ?
C43 C44 S4 O41 -1.27(17) . . . . ?
C45 C44 S4 O41 177.03(14) . . . . ?
C43 C42 C04 C16 94.29(19) . . . . ?
C41 C42 C04 C16 -80.8(2) . . . . ?
C15 C16 C04 C42 -76.3(2) . . . . ?
C11 C16 C04 C42 99.47(19) . . . . ?
C121 P1 C111 C112 89.67(18) . . . . ?
C131 P1 C111 C112 -149.24(16) . . . . ?
C141 P1 C111 C112 -28.59(19) . . . . ?
C121 P1 C111 C116 -88.02(18) . . . . ?
C131 P1 C111 C116 33.07(19) . . . . ?
C141 P1 C111 C116 153.72(16) . . . . ?
C116 C111 C112 C113 -0.3(3) . . . . ?
P1 C111 C112 C113 -178.00(15) . . . . ?
C111 C112 C113 C114 -0.2(3) . . . . ?
C112 C113 C114 C115 0.4(3) . . . . ?
C113 C114 C115 C116 0.1(4) . . . . ?
C114 C115 C116 C111 -0.7(3) . . . . ?
C112 C111 C116 C115 0.8(3) . . . . ?
P1 C111 C116 C115 178.49(18) . . . . ?
C131 P1 C121 C126 71.27(17) . . . . ?
C111 P1 C121 C126 -168.78(15) . . . . ?
C141 P1 C121 C126 -48.63(18) . . . . ?
C131 P1 C121 C122 -106.72(16) . . . . ?
C111 P1 C121 C122 13.24(19) . . . . ?
C141 P1 C121 C122 133.39(16) . . . . ?
C126 C121 C122 C123 0.2(3) . . . . ?
P1 C121 C122 C123 178.17(14) . . . . ?
C121 C122 C123 C124 0.1(3) . . . . ?
C122 C123 C124 C125 -0.6(3) . . . . ?
C123 C124 C125 C126 0.8(3) . . . . ?
C124 C125 C126 C121 -0.5(3) . . . . ?
C122 C121 C126 C125 0.0(3) . . . . ?
P1 C121 C126 C125 -177.99(16) . . . . ?
C121 P1 C131 C136 166.67(15) . . . . ?
C111 P1 C131 C136 45.99(18) . . . . ?
C141 P1 C131 C136 -74.99(17) . . . . ?
C121 P1 C131 C132 -15.94(19) . . . . ?
C111 P1 C131 C132 -136.63(16) . . . . ?
C141 P1 C131 C132 102.40(17) . . . . ?
C136 C131 C132 C133 0.8(3) . . . . ?
P1 C131 C132 C133 -176.53(16) . . . . ?
C131 C132 C133 C134 0.3(3) . . . . ?
C132 C133 C134 C135 -1.1(3) . . . . ?
C133 C134 C135 C136 0.9(3) . . . . ?
C134 C135 C136 C131 0.2(3) . . . . ?
C132 C131 C136 C135 -1.1(3) . . . . ?
P1 C131 C136 C135 176.34(15) . . . . ?
C121 P1 C141 C142 139.49(16) . . . . ?
C131 P1 C141 C142 19.19(19) . . . . ?
C111 P1 C141 C142 -100.71(17) . . . . ?
C121 P1 C141 C146 -42.12(17) . . . . ?
C131 P1 C141 C146 -162.42(15) . . . . ?
C111 P1 C141 C146 77.68(17) . . . . ?
C146 C141 C142 C143 -0.9(3) . . . . ?
P1 C141 C142 C143 177.48(15) . . . . ?
C141 C142 C143 C144 0.3(3) . . . . ?
C142 C143 C144 C145 -0.1(3) . . . . ?
C143 C144 C145 C146 0.5(3) . . . . ?
C144 C145 C146 C141 -1.0(3) . . . . ?
C142 C141 C146 C145 1.2(3) . . . . ?
P1 C141 C146 C145 -177.21(15) . . . . ?
C4 N1 C2 N2 -0.4(2) . . . . ?
C1 N1 C2 N2 176.86(18) . . . . ?
C3 N2 C2 N1 0.7(2) . . . . ?
C5 N2 C2 N1 -179.55(17) . . . . ?
C2 N2 C3 C4 -0.8(2) . . . . ?
C5 N2 C3 C4 179.46(19) . . . . ?
N2 C3 C4 N1 0.6(2) . . . . ?
C2 N1 C4 C3 -0.2(2) . . . . ?
C1 N1 C4 C3 -177.4(2) . . . . ?
C2 N2 C5 C6 -101.2(2) . . . . ?
C3 N2 C5 C6 78.4(3) . . . . ?
N2 C5 C6 C7 -175.19(16) . . . . ?
C5 C6 C7 C8 -172.70(17) . . . . ?
C6 C7 C8 C9 178.22(17) . . . . ?
C7 C8 C9 C010 65.2(2) . . . . ?
C8 C9 C010 C011 75.3(2) . . . . ?
C9 C010 C011 C012 -168.7(2) . . . . ?

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
O1 H1 O2 0.85 1.90 2.721(2) 161.3 .
O2 H2 O3 0.85 1.77 2.598(2) 163.4 .
O3 H3 O2 0.85 1.82 2.598(2) 152.0 .
O4 H4 O3 0.85 1.77 2.5994(19) 166.3 .
O01W H01A O41 0.85 2.02 2.8582(19) 167.3 .
O01W H01B O08W 0.85 1.87 2.7082(19) 167.0 .
O02W H02A O09W 0.85 1.92 2.7639(19) 174.2 .
O02W H02B O10W 0.85 1.85 2.6971(19) 174.2 .
O03W H03A O21 0.85 1.82 2.6660(19) 170.4 1_545
O03W H03B O12W 0.85 1.82 2.659(2) 170.3 2_766
O04W H04A O23 0.85 1.85 2.693(2) 173.4 2_766
O04W H04B O11W 0.85 1.80 2.6466(19) 173.3 .
O05W H05A O12 0.85 1.95 2.7929(19) 168.6 .
O05W H05B O33 0.85 1.86 2.7026(19) 168.4 2_666
O06W H06A O31 0.85 1.82 2.668(2) 176.0 2_666
O06W H06B O09W 0.85 1.87 2.7135(18) 175.8 2_656
O07W H07A O22 0.85 2.01 2.839(2) 165.0 2_766
O07W H07B O14W 0.85 1.95 2.7834(19) 165.2 1_545
O08W H08A O43 0.85 1.92 2.748(2) 164.0 .
O08W H08B O32 0.85 2.02 2.850(2) 164.4 2_666
O09W H09A O41 0.85 1.85 2.7011(19) 178.5 .
O09W H09B O10W 0.85 1.93 2.778(2) 178.5 2_656
O10W H10A O14W 0.85 1.92 2.718(2) 155.6 1_545
O10W H10B O31 0.85 1.93 2.728(2) 155.7 1_545
O11W H11A O13 0.85 2.24 3.090(2) 174.3 .
O11W H11A O12 0.85 2.66 3.161(2) 119.4 .
O11W H11B O13 0.85 2.11 2.959(2) 174.3 2_766
O11W H11B O12 0.85 2.61 3.087(2) 117.2 2_766
O12W H12A O13W 0.85 1.99 2.811(2) 161.0 .
O12W H12B O13 0.85 2.12 2.938(2) 161.2 2_766
O13W H13A O22 0.85 2.05 2.8930(19) 174.4 2_776
O13W H13B O42 0.85 1.98 2.822(2) 174.6 2_666
O14W H14A O23 0.85 1.97 2.819(2) 172.2 .
O14W H14B O13W 0.85 1.95 2.795(2) 172.3 .

_diffrn_measured_fraction_theta_max 0.929
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.698
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.099

# Attachment '180608h1_complex6.cif'

data_180608h1
_database_code_depnum_ccdc_archive 'CCDC 725909'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C28 H19 O16 S4, C25 H22 O P, C12 H23 N2, Gd H18 O9, 6(H2 O)'
_chemical_formula_sum            'C65 H94 Gd N2 O32 P S4'
_chemical_formula_weight         1731.88

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'
P P 0.1023 0.0942 '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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_int_tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3621(2)
_cell_length_b                   14.4461(2)
_cell_length_c                   19.9814(3)
_cell_angle_alpha                99.588(1)
_cell_angle_beta                 104.357(1)
_cell_angle_gamma                106.150(1)
_cell_volume                     3732.08(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    41582
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      32.25

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1794
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9582
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S, Sapphire CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            92489
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         32.34
_reflns_number_total             24538
_reflns_number_gt                18807
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1500P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         24538
_refine_ls_number_parameters     943
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.2089
_refine_ls_wR_factor_gt          0.1970
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.229139(14) -0.511638(14) 0.027192(10) 0.02207(7) Uani 1 1 d . . .
O01W O 0.2303(3) -0.3457(2) 0.0856(2) 0.0371(7) Uani 1 1 d . . .
H01A H 0.2772 -0.2899 0.0953 0.056 Uiso 1 1 d . . .
H01B H 0.1961 -0.3421 0.1145 0.056 Uiso 1 1 d . . .
O02W O 0.0764(3) -0.4869(3) -0.0384(2) 0.0374(7) Uani 1 1 d . . .
H02A H 0.0760 -0.4298 -0.0435 0.056 Uiso 1 1 d . . .
H02B H 0.0282 -0.5307 -0.0725 0.056 Uiso 1 1 d . . .
O03W O 0.1516(2) -0.5218(2) 0.12129(15) 0.0237(5) Uani 1 1 d . . .
H03A H 0.1361 -0.4725 0.1388 0.036 Uiso 1 1 d . . .
H03B H 0.1296 -0.5694 0.1394 0.036 Uiso 1 1 d . . .
O04W O 0.3887(3) -0.4270(3) 0.1209(3) 0.0622(14) Uani 1 1 d . . .
H04A H 0.4231 -0.3669 0.1250 0.093 Uiso 1 1 d . . .
H04B H 0.4294 -0.4564 0.1378 0.093 Uiso 1 1 d . . .
O05W O 0.2941(3) -0.3871(3) -0.0307(2) 0.0398(8) Uani 1 1 d . . .
H05A H 0.3115 -0.3989 -0.0681 0.060 Uiso 1 1 d . . .
H05B H 0.2848 -0.3311 -0.0266 0.060 Uiso 1 1 d . . .
O06W O 0.2126(9) -0.6018(5) -0.0877(5) 0.170(5) Uani 1 1 d . . .
H06A H 0.1541 -0.6464 -0.1051 0.255 Uiso 1 1 d . . .
H06B H 0.2549 -0.6219 -0.1040 0.255 Uiso 1 1 d . . .
O07W O 0.3827(5) -0.5363(6) -0.0018(3) 0.096(2) Uani 1 1 d . . .
H07A H 0.3735 -0.5716 -0.0429 0.144 Uiso 1 1 d . . .
H07B H 0.4329 -0.4832 0.0075 0.144 Uiso 1 1 d . . .
O08W O 0.2810(2) -0.6323(2) 0.0836(2) 0.0386(8) Uani 1 1 d . . .
H08A H 0.3388 -0.6399 0.0891 0.058 Uiso 1 1 d . . .
H08B H 0.2425 -0.6806 0.0937 0.058 Uiso 1 1 d . . .
O09W O 0.0834(2) -0.6663(2) -0.00859(17) 0.0353(7) Uani 1 1 d . . .
H09A H 0.0537 -0.6949 -0.0527 0.053 Uiso 1 1 d . . .
H09B H 0.0384 -0.6724 0.0126 0.053 Uiso 1 1 d . . .
O10W O 0.0692(3) -0.3118(3) -0.0593(2) 0.0419(8) Uani 1 1 d . . .
H10A H 0.0276 -0.3070 -0.0960 0.063 Uiso 1 1 d . . .
H10B H 0.1285 -0.2737 -0.0550 0.063 Uiso 1 1 d . . .
O11W O 0.2657(3) -0.2028(3) -0.0278(2) 0.0440(8) Uani 1 1 d . . .
H11A H 0.3069 -0.1910 0.0138 0.066 Uiso 1 1 d . . .
H11B H 0.2991 -0.1745 -0.0527 0.066 Uiso 1 1 d . . .
O12W O 0.6383(5) 0.1181(4) 0.1104(3) 0.0775(17) Uani 1 1 d . . .
H12A H 0.6183 0.0565 0.1095 0.116 Uiso 1 1 d . . .
H12B H 0.5870 0.1329 0.0901 0.116 Uiso 1 1 d . . .
O13W O 0.4705(6) 0.1497(4) 0.0455(3) 0.0861(18) Uani 1 1 d . . .
H13A H 0.4685 0.2079 0.0594 0.129 Uiso 1 1 d . . .
H13B H 0.4613 0.1365 0.0008 0.129 Uiso 1 1 d . . .
O14W O 0.6519(7) 0.6511(7) 0.1350(5) 0.118(3) Uani 1 1 d . . .
H14A H 0.6225 0.6005 0.1478 0.178 Uiso 1 1 d . . .
H14B H 0.6184 0.6912 0.1345 0.178 Uiso 1 1 d . . .
O15W O 0.4430(8) 0.3522(9) -0.0334(5) 0.152(4) Uani 1 1 d . . .
H15A H 0.4539 0.3376 0.0066 0.229 Uiso 1 1 d . . .
H15B H 0.4573 0.3113 -0.0616 0.229 Uiso 1 1 d . . .
O1 O 0.5458(3) 0.0867(2) 0.41984(17) 0.0308(6) Uani 1 1 d . . .
H01 H 0.5502 0.1450 0.4169 0.046 Uiso 0.50 1 calc PR . .
C11 C 0.5468(3) 0.0347(3) 0.3594(2) 0.0263(8) Uani 1 1 d . . .
C12 C 0.5989(3) 0.0793(3) 0.3153(2) 0.0256(8) Uani 1 1 d . . .
C13 C 0.5878(3) 0.0224(3) 0.2484(2) 0.0278(8) Uani 1 1 d . . .
H13 H 0.6212 0.0527 0.2182 0.033 Uiso 1 1 calc R . .
C14 C 0.5288(3) -0.0774(3) 0.2254(2) 0.0275(8) Uani 1 1 d . . .
C15 C 0.4822(3) -0.1238(3) 0.2703(2) 0.0278(8) Uani 1 1 d . . .
H15 H 0.4449 -0.1931 0.2554 0.033 Uiso 1 1 calc R . .
C16 C 0.4905(3) -0.0689(3) 0.3365(2) 0.0263(8) Uani 1 1 d . . .
S1 S 0.49869(9) -0.14777(9) 0.13770(6) 0.0333(2) Uani 1 1 d . . .
O11 O 0.5587(3) -0.0875(3) 0.1026(2) 0.0470(9) Uani 1 1 d . . .
O12 O 0.5212(3) -0.2402(3) 0.1419(2) 0.0444(9) Uani 1 1 d . . .
O13 O 0.3894(3) -0.1713(3) 0.1064(2) 0.0424(8) Uani 1 1 d . . .
C01 C 0.6634(3) 0.1885(3) 0.3376(2) 0.0275(8) Uani 1 1 d . . .
H011 H 0.6950 0.2084 0.3901 0.033 Uiso 1 1 calc R . .
H012 H 0.7191 0.1974 0.3159 0.033 Uiso 1 1 calc R . .
O2 O 0.5447(3) 0.2570(2) 0.41862(16) 0.0319(7) Uani 1 1 d . . .
H02 H 0.4886 0.2542 0.4252 0.048 Uiso 0.50 1 calc PR . .
C21 C 0.5483(3) 0.2873(3) 0.3591(2) 0.0232(7) Uani 1 1 d . . .
C22 C 0.4963(3) 0.3528(3) 0.3414(2) 0.0234(7) Uani 1 1 d . . .
C23 C 0.5009(3) 0.3888(3) 0.2815(2) 0.0250(7) Uani 1 1 d . . .
H23 H 0.4670 0.4346 0.2698 0.030 Uiso 1 1 calc R . .
C24 C 0.5546(3) 0.3579(3) 0.2393(2) 0.0237(7) Uani 1 1 d . . .
C25 C 0.6064(3) 0.2918(3) 0.2559(2) 0.0249(7) Uani 1 1 d . . .
H25 H 0.6423 0.2706 0.2257 0.030 Uiso 1 1 calc R . .
C26 C 0.6051(3) 0.2570(3) 0.3168(2) 0.0235(7) Uani 1 1 d . . .
S2 S 0.55392(9) 0.40310(11) 0.16265(7) 0.0371(3) Uani 1 1 d . . .
O21 O 0.5398(3) 0.5023(3) 0.1790(3) 0.0508(10) Uani 1 1 d . . .
O22 O 0.6523(3) 0.4120(3) 0.1518(2) 0.0367(7) Uani 1 1 d . . .
O23 O 0.4667(3) 0.3360(4) 0.1040(2) 0.0515(10) Uani 1 1 d . . .
C02 C 0.4267(3) 0.3759(3) 0.3835(2) 0.0253(7) Uani 1 1 d . . .
H021 H 0.4548 0.3762 0.4341 0.030 Uiso 1 1 calc R . .
H022 H 0.4211 0.4423 0.3817 0.030 Uiso 1 1 calc R . .
O3 O 0.3439(3) 0.2249(2) 0.45000(17) 0.0340(7) Uani 1 1 d . . .
H03 H 0.3561 0.1715 0.4511 0.051 Uiso 1 1 calc R . .
C31 C 0.2880(3) 0.2190(3) 0.3818(2) 0.0255(8) Uani 1 1 d . . .
C32 C 0.1971(3) 0.1400(3) 0.3460(2) 0.0239(7) Uani 1 1 d . . .
C33 C 0.1385(3) 0.1395(3) 0.2786(2) 0.0254(7) Uani 1 1 d . . .
H33 H 0.0765 0.0863 0.2539 0.030 Uiso 1 1 calc R . .
C34 C 0.1710(3) 0.2172(3) 0.2477(2) 0.0260(8) Uani 1 1 d . . .
C35 C 0.2625(3) 0.2942(3) 0.2834(2) 0.0257(8) Uani 1 1 d . . .
H35 H 0.2843 0.3466 0.2617 0.031 Uiso 1 1 calc R . .
C36 C 0.3228(3) 0.2962(3) 0.3501(2) 0.0237(7) Uani 1 1 d . . .
S3 S 0.10125(9) 0.22008(8) 0.16268(6) 0.0324(2) Uani 1 1 d . . .
O31 O 0.0050(3) 0.1384(3) 0.1401(2) 0.0512(11) Uani 1 1 d . . .
O32 O 0.0880(3) 0.3179(3) 0.1723(2) 0.0364(7) Uani 1 1 d . . .
O33 O 0.1652(3) 0.2118(3) 0.11724(19) 0.0399(8) Uani 1 1 d . . .
C03 C 0.1631(3) 0.0526(3) 0.3781(2) 0.0254(7) Uani 1 1 d . . .
H031 H 0.1932 0.0751 0.4307 0.031 Uiso 1 1 calc R . .
H032 H 0.0880 0.0305 0.3667 0.031 Uiso 1 1 calc R . .
O4 O 0.3634(2) 0.0453(2) 0.42881(16) 0.0284(6) Uani 1 1 d . . .
H04 H 0.4211 0.0551 0.4232 0.043 Uiso 1 1 calc R . .
C41 C 0.2946(3) -0.0349(3) 0.3780(2) 0.0249(8) Uani 1 1 d . . .
C42 C 0.3214(4) -0.1173(3) 0.3539(2) 0.0263(8) Uani 1 1 d . . .
C43 C 0.2488(4) -0.1971(3) 0.3001(2) 0.0308(9) Uani 1 1 d . . .
H43 H 0.2665 -0.2531 0.2829 0.037 Uiso 1 1 calc R . .
C44 C 0.1516(4) -0.1959(3) 0.2715(2) 0.0321(9) Uani 1 1 d . A .
C45 C 0.1226(4) -0.1162(3) 0.2969(2) 0.0292(8) Uani 1 1 d . . .
H45 H 0.0547 -0.1171 0.2778 0.035 Uiso 1 1 calc R . .
C46 C 0.1940(3) -0.0347(3) 0.3506(2) 0.0238(7) Uani 1 1 d . . .
S4 S 0.06257(13) -0.29470(11) 0.20038(8) 0.0537(4) Uani 1 1 d . . .
O41 O 0.1105(5) -0.3528(5) 0.1721(4) 0.0323(13) Uiso 0.50 1 d P A 1
O42 O -0.0181(7) -0.3528(7) 0.2310(5) 0.051(2) Uiso 0.50 1 d P A 1
O43 O 0.0143(7) -0.2415(7) 0.1482(5) 0.058(2) Uiso 0.50 1 d P A 1
O41' O -0.0277(5) -0.3256(5) 0.2108(4) 0.0323(14) Uiso 0.50 1 d P A 2
O42' O 0.0775(10) -0.2742(10) 0.1386(8) 0.087(4) Uiso 0.50 1 d P A 2
O43' O 0.1100(9) -0.3847(8) 0.2099(6) 0.067(3) Uiso 0.50 1 d P A 2
C04 C 0.4303(4) -0.1167(3) 0.3808(2) 0.0311(9) Uani 1 1 d . . .
H041 H 0.4615 -0.0791 0.4315 0.037 Uiso 1 1 calc R . .
H042 H 0.4306 -0.1858 0.3772 0.037 Uiso 1 1 calc R . .
P1 P 0.17375(9) 0.54366(9) 0.41630(6) 0.0323(2) Uani 1 1 d . . .
C111 C 0.1441(4) 0.6551(4) 0.4407(3) 0.0355(10) Uani 1 1 d . . .
C112 C 0.2174(4) 0.7487(4) 0.4593(2) 0.0314(9) Uani 1 1 d . . .
H112 H 0.2832 0.7550 0.4552 0.038 Uiso 1 1 calc R . .
C113 C 0.1954(4) 0.8327(4) 0.4835(3) 0.0381(10) Uani 1 1 d . . .
H113 H 0.2459 0.8968 0.4969 0.046 Uiso 1 1 calc R . .
C114 C 0.0981(5) 0.8221(5) 0.4880(3) 0.0499(14) Uani 1 1 d . . .
H114 H 0.0813 0.8797 0.5028 0.060 Uiso 1 1 calc R . .
C115 C 0.0248(5) 0.7278(6) 0.4708(4) 0.0613(18) Uani 1 1 d . . .
H115 H -0.0404 0.7210 0.4763 0.074 Uiso 1 1 calc R . .
C116 C 0.0474(5) 0.6462(5) 0.4462(4) 0.0517(14) Uani 1 1 d . . .
H116 H -0.0033 0.5822 0.4325 0.062 Uiso 1 1 calc R . .
C121 C 0.2105(4) 0.5020(3) 0.4952(3) 0.0338(9) Uani 1 1 d . . .
C122 C 0.1916(4) 0.5394(3) 0.5575(3) 0.0332(9) Uani 1 1 d . . .
H122 H 0.1632 0.5914 0.5597 0.040 Uiso 1 1 calc R . .
C123 C 0.2141(4) 0.5013(4) 0.6161(3) 0.0398(11) Uani 1 1 d . . .
H123 H 0.2017 0.5273 0.6586 0.048 Uiso 1 1 calc R . .
C124 C 0.2546(5) 0.4253(5) 0.6126(3) 0.0481(13) Uani 1 1 d . . .
C125 C 0.2785(5) 0.3901(5) 0.5524(3) 0.0478(13) Uani 1 1 d . . .
H125 H 0.3095 0.3400 0.5515 0.057 Uiso 1 1 calc R . .
C126 C 0.2573(4) 0.4280(4) 0.4943(3) 0.0410(11) Uani 1 1 d . . .
H126 H 0.2740 0.4044 0.4531 0.049 Uiso 1 1 calc R . .
O127 O 0.2621(8) 0.3716(7) 0.6596(5) 0.123(3) Uani 1 1 d . . .
C127 C 0.2118(12) 0.3837(10) 0.7151(7) 0.121(4) Uani 1 1 d . . .
H12C H 0.2246 0.3403 0.7467 0.181 Uiso 1 1 calc R . .
H12D H 0.1382 0.3655 0.6924 0.181 Uiso 1 1 calc R . .
H12E H 0.2394 0.4532 0.7431 0.181 Uiso 1 1 calc R . .
C131 C 0.0618(4) 0.4501(4) 0.3521(3) 0.0444(12) Uani 1 1 d . . .
C132 C 0.0367(5) 0.3496(5) 0.3554(4) 0.0574(16) Uani 1 1 d . . .
H132 H 0.0766 0.3300 0.3922 0.069 Uiso 1 1 calc R . .
C133 C -0.0475(6) 0.2813(6) 0.3034(5) 0.075(2) Uani 1 1 d . . .
H133 H -0.0654 0.2135 0.3051 0.089 Uiso 1 1 calc R . .
C134 C -0.1057(5) 0.3059(7) 0.2505(4) 0.078(3) Uani 1 1 d . . .
H134 H -0.1629 0.2560 0.2154 0.094 Uiso 1 1 calc R . .
C135 C -0.0824(5) 0.4039(7) 0.2470(4) 0.070(2) Uani 1 1 d . . .
H135 H -0.1233 0.4218 0.2095 0.084 Uiso 1 1 calc R . .
C136 C 0.0020(4) 0.4769(6) 0.2991(4) 0.0568(16) Uani 1 1 d . . .
H136 H 0.0177 0.5448 0.2977 0.068 Uiso 1 1 calc R . .
C141 C 0.2772(3) 0.5687(3) 0.3792(2) 0.0280(8) Uani 1 1 d . . .
C142 C 0.2601(4) 0.5419(3) 0.3058(2) 0.0312(9) Uani 1 1 d . . .
H142 H 0.1933 0.5059 0.2742 0.037 Uiso 1 1 calc R . .
C143 C 0.3418(4) 0.5684(3) 0.2792(2) 0.0330(9) Uani 1 1 d . . .
H143 H 0.3303 0.5514 0.2292 0.040 Uiso 1 1 calc R . .
C144 C 0.4391(4) 0.6190(3) 0.3248(3) 0.0310(9) Uani 1 1 d . . .
H144 H 0.4945 0.6360 0.3061 0.037 Uiso 1 1 calc R . .
C145 C 0.4566(3) 0.6453(3) 0.3982(3) 0.0289(8) Uani 1 1 d . . .
H145 H 0.5237 0.6808 0.4295 0.035 Uiso 1 1 calc R . .
C146 C 0.3762(3) 0.6197(3) 0.4256(2) 0.0281(8) Uani 1 1 d . . .
H146 H 0.3881 0.6368 0.4757 0.034 Uiso 1 1 calc R . .
N1 N 0.2589(6) 0.0202(6) 0.1379(3) 0.070(2) Uani 1 1 d . . .
N2 N 0.2063(8) 0.0153(9) 0.0274(4) 0.105(3) Uani 1 1 d . . .
C1 C 0.3224(7) 0.0415(9) 0.2118(4) 0.087(3) Uani 1 1 d . . .
H1A H 0.3877 0.0932 0.2195 0.131 Uiso 1 1 calc R . .
H1B H 0.3347 -0.0192 0.2213 0.131 Uiso 1 1 calc R . .
H1C H 0.2876 0.0649 0.2440 0.131 Uiso 1 1 calc R . .
C2 C 0.2864(8) 0.0587(12) 0.0884(5) 0.118(5) Uani 1 1 d . . .
H2 H 0.3497 0.1074 0.0939 0.141 Uiso 1 1 calc R . .
C3 C 0.1303(9) -0.0460(8) 0.0393(5) 0.088(3) Uani 1 1 d . . .
H3 H 0.0646 -0.0820 0.0060 0.106 Uiso 1 1 calc R . .
C4 C 0.1626(9) -0.0483(7) 0.1065(5) 0.082(3) Uani 1 1 d . . .
H4 H 0.1253 -0.0905 0.1296 0.099 Uiso 1 1 calc R . .
C5 C 0.2061(9) 0.0257(9) -0.0491(7) 0.119(5) Uani 1 1 d D . .
H5A H 0.2770 0.0480 -0.0509 0.142 Uiso 1 1 calc R . .
H5B H 0.1684 -0.0394 -0.0843 0.142 Uiso 1 1 calc R . .
C6 C 0.1557(8) 0.1010(7) -0.0664(7) 0.107(4) Uani 1 1 d D . .
H6A H 0.1812 0.1596 -0.0250 0.129 Uiso 1 1 calc R . .
H6B H 0.0810 0.0713 -0.0771 0.129 Uiso 1 1 calc R . .
C7 C 0.1805(10) 0.1332(8) -0.1322(5) 0.116(5) Uani 1 1 d D . .
H7A H 0.1387 0.1752 -0.1457 0.140 Uiso 1 1 calc R . .
H7B H 0.2524 0.1780 -0.1143 0.140 Uiso 1 1 calc R . .
C8 C 0.1701(8) 0.0648(8) -0.2003(5) 0.106(4) Uani 1 1 d D . .
H8A H 0.1013 0.0139 -0.2166 0.127 Uiso 1 1 calc R . .
H8B H 0.2200 0.0296 -0.1896 0.127 Uiso 1 1 calc R . .
C9 C 0.1846(8) 0.1093(6) -0.2625(5) 0.117(5) Uani 1 1 d D . .
H9A H 0.1368 0.1470 -0.2711 0.141 Uiso 1 1 calc R . .
H9B H 0.2543 0.1587 -0.2460 0.141 Uiso 1 1 calc R . .
C010 C 0.1718(12) 0.0446(10) -0.3340(7) 0.142(6) Uani 1 1 d D . .
H101 H 0.1060 -0.0108 -0.3494 0.170 Uiso 1 1 calc R . .
H102 H 0.2270 0.0153 -0.3289 0.170 Uiso 1 1 calc R . .
C011 C 0.1741(13) 0.1027(12) -0.3917(9) 0.241(15) Uani 1 1 d D . .
H11E H 0.1261 0.0595 -0.4383 0.290 Uiso 1 1 calc R . .
H11F H 0.1526 0.1611 -0.3794 0.290 Uiso 1 1 calc R . .
C012 C 0.2786(11) 0.1361(12) -0.3967(9) 0.141(5) Uani 1 1 d D . .
H12F H 0.2802 0.1728 -0.4337 0.211 Uiso 1 1 calc R . .
H12G H 0.2994 0.0780 -0.4090 0.211 Uiso 1 1 calc R . .
H12H H 0.3256 0.1796 -0.3506 0.211 Uiso 1 1 calc R . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O06W 2.364(6) . ?
Gd1 O05W 2.397(3) . ?
Gd1 O04W 2.409(4) . ?
Gd1 O02W 2.413(3) . ?
Gd1 O08W 2.413(3) . ?
Gd1 O03W 2.416(3) . ?
Gd1 O09W 2.451(3) . ?
Gd1 O01W 2.479(3) . ?
Gd1 O07W 2.515(6) . ?
O01W H01A 0.8500 . ?
O01W H01B 0.8500 . ?
O02W H02A 0.8500 . ?
O02W H02B 0.8500 . ?
O03W H03A 0.8499 . ?
O03W H03B 0.8501 . ?
O04W H04A 0.8500 . ?
O04W H04B 0.8500 . ?
O05W H05A 0.8500 . ?
O05W H05B 0.8499 . ?
O06W H06A 0.8498 . ?
O06W H06B 0.8503 . ?
O07W H07A 0.8500 . ?
O07W H07B 0.8500 . ?
O08W H08A 0.8501 . ?
O08W H08B 0.8500 . ?
O09W H09A 0.8499 . ?
O09W H09B 0.8500 . ?
O10W H10A 0.8500 . ?
O10W H10B 0.8500 . ?
O11W H11A 0.8499 . ?
O11W H11B 0.8500 . ?
O12W H12A 0.8501 . ?
O12W H12B 0.8500 . ?
O13W H13A 0.8502 . ?
O13W H13B 0.8501 . ?
O14W H14A 0.8500 . ?
O14W H14B 0.8500 . ?
O15W H15A 0.8495 . ?
O15W H15B 0.8494 . ?
O1 C11 1.317(5) . ?
O1 H01 0.8400 . ?
C11 C12 1.413(6) . ?
C11 C16 1.421(6) . ?
C12 C13 1.394(6) . ?
C12 C01 1.515(6) . ?
C13 C14 1.384(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(6) . ?
C14 S1 1.753(4) . ?
C15 C16 1.383(6) . ?
C15 H15 0.9500 . ?
C16 C04 1.503(6) . ?
S1 O11 1.442(4) . ?
S1 O13 1.454(4) . ?
S1 O12 1.469(4) . ?
C01 C26 1.509(6) . ?
C01 H011 0.9900 . ?
C01 H012 0.9900 . ?
O2 C21 1.341(5) . ?
O2 H02 0.8400 . ?
C21 C22 1.398(5) . ?
C21 C26 1.410(6) . ?
C22 C23 1.391(6) . ?
C22 C02 1.525(6) . ?
C23 C24 1.377(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(6) . ?
C24 S2 1.761(4) . ?
C25 C26 1.395(6) . ?
C25 H25 0.9500 . ?
S2 O23 1.449(5) . ?
S2 O22 1.456(3) . ?
S2 O21 1.496(4) . ?
C02 C36 1.514(6) . ?
C02 H021 0.9900 . ?
C02 H022 0.9900 . ?
O3 C31 1.376(5) . ?
O3 H03 0.8400 . ?
C31 C32 1.398(6) . ?
C31 C36 1.405(6) . ?
C32 C33 1.398(6) . ?
C32 C03 1.524(5) . ?
C33 C34 1.394(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(6) . ?
C34 S3 1.759(4) . ?
C35 C36 1.389(6) . ?
C35 H35 0.9500 . ?
S3 O31 1.454(4) . ?
S3 O33 1.456(4) . ?
S3 O32 1.466(4) . ?
C03 C46 1.514(5) . ?
C03 H031 0.9900 . ?
C03 H032 0.9900 . ?
O4 C41 1.351(5) . ?
O4 H04 0.8400 . ?
C41 C42 1.397(5) . ?
C41 C46 1.414(6) . ?
C42 C43 1.390(6) . ?
C42 C04 1.520(6) . ?
C43 C44 1.378(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(6) . ?
C44 S4 1.761(5) . ?
C45 C46 1.397(6) . ?
C45 H45 0.9500 . ?
S4 O41' 1.329(7) . ?
S4 O41 1.361(7) . ?
S4 O42' 1.369(14) . ?
S4 O43 1.538(10) . ?
S4 O42 1.550(10) . ?
S4 O43' 1.644(11) . ?
C04 H041 0.9900 . ?
C04 H042 0.9900 . ?
P1 C121 1.791(5) . ?
P1 C141 1.796(5) . ?
P1 C111 1.798(5) . ?
P1 C131 1.802(5) . ?
C111 C112 1.386(7) . ?
C111 C116 1.392(7) . ?
C112 C113 1.378(7) . ?
C112 H112 0.9500 . ?
C113 C114 1.390(8) . ?
C113 H113 0.9500 . ?
C114 C115 1.396(10) . ?
C114 H114 0.9500 . ?
C115 C116 1.356(9) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.392(6) . ?
C121 C126 1.412(7) . ?
C122 C123 1.379(8) . ?
C122 H122 0.9500 . ?
C123 C124 1.378(8) . ?
C123 H123 0.9500 . ?
C124 O127 1.318(10) . ?
C124 C125 1.387(8) . ?
C125 C126 1.367(8) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
O127 C127 1.478(14) . ?
C127 H12C 0.9800 . ?
C127 H12D 0.9800 . ?
C127 H12E 0.9800 . ?
C131 C136 1.372(9) . ?
C131 C132 1.412(10) . ?
C132 C133 1.373(9) . ?
C132 H132 0.9500 . ?
C133 C134 1.340(14) . ?
C133 H133 0.9500 . ?
C134 C135 1.379(13) . ?
C134 H134 0.9500 . ?
C135 C136 1.401(9) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C142 1.393(6) . ?
C141 C146 1.401(6) . ?
C142 C143 1.389(7) . ?
C142 H142 0.9500 . ?
C143 C144 1.377(7) . ?
C143 H143 0.9500 . ?
C144 C145 1.392(7) . ?
C144 H144 0.9500 . ?
C145 C146 1.382(6) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
N1 C2 1.303(11) . ?
N1 C4 1.374(12) . ?
N1 C1 1.459(9) . ?
N2 C3 1.301(15) . ?
N2 C2 1.361(14) . ?
N2 C5 1.559(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2 0.9500 . ?
C3 C4 1.318(13) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.505(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.555(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.489(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.524(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C010 1.509(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C010 C011 1.536(10) . ?
C010 H101 0.9900 . ?
C010 H102 0.9900 . ?
C011 C012 1.48(3) . ?
C011 H11E 0.9900 . ?
C011 H11F 0.9900 . ?
C012 H12F 0.9800 . ?
C012 H12G 0.9800 . ?
C012 H12H 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O06W Gd1 O05W 75.20(19) . . ?
O06W Gd1 O04W 124.6(3) . . ?
O05W Gd1 O04W 83.98(15) . . ?
O06W Gd1 O02W 81.8(3) . . ?
O05W Gd1 O02W 77.49(13) . . ?
O04W Gd1 O02W 142.42(13) . . ?
O06W Gd1 O08W 92.7(3) . . ?
O05W Gd1 O08W 139.35(12) . . ?
O04W Gd1 O08W 71.23(12) . . ?
O02W Gd1 O08W 140.02(11) . . ?
O06W Gd1 O03W 141.1(2) . . ?
O05W Gd1 O03W 136.93(11) . . ?
O04W Gd1 O03W 86.34(16) . . ?
O02W Gd1 O03W 85.41(11) . . ?
O08W Gd1 O03W 74.35(11) . . ?
O06W Gd1 O09W 70.8(2) . . ?
O05W Gd1 O09W 135.23(13) . . ?
O04W Gd1 O09W 139.80(13) . . ?
O02W Gd1 O09W 69.62(12) . . ?
O08W Gd1 O09W 71.17(12) . . ?
O03W Gd1 O09W 70.29(10) . . ?
O06W Gd1 O01W 138.6(3) . . ?
O05W Gd1 O01W 68.31(12) . . ?
O04W Gd1 O01W 70.78(14) . . ?
O02W Gd1 O01W 72.04(13) . . ?
O08W Gd1 O01W 127.85(13) . . ?
O03W Gd1 O01W 68.86(10) . . ?
O09W Gd1 O01W 125.09(12) . . ?
O06W Gd1 O07W 59.6(3) . . ?
O05W Gd1 O07W 71.2(2) . . ?
O04W Gd1 O07W 65.2(2) . . ?
O02W Gd1 O07W 134.91(19) . . ?
O08W Gd1 O07W 69.3(2) . . ?
O03W Gd1 O07W 139.24(18) . . ?
O09W Gd1 O07W 113.0(2) . . ?
O01W Gd1 O07W 121.9(2) . . ?
Gd1 O01W H01A 127.6 . . ?
Gd1 O01W H01B 118.9 . . ?
H01A O01W H01B 108.5 . . ?
Gd1 O02W H02A 121.6 . . ?
Gd1 O02W H02B 124.9 . . ?
H02A O02W H02B 108.3 . . ?
Gd1 O03W H03A 119.0 . . ?
Gd1 O03W H03B 132.2 . . ?
H03A O03W H03B 108.5 . . ?
Gd1 O04W H04A 121.3 . . ?
Gd1 O04W H04B 123.3 . . ?
H04A O04W H04B 108.6 . . ?
Gd1 O05W H05A 124.1 . . ?
Gd1 O05W H05B 124.9 . . ?
H05A O05W H05B 108.0 . . ?
Gd1 O06W H06A 109.4 . . ?
Gd1 O06W H06B 131.4 . . ?
H06A O06W H06B 109.2 . . ?
Gd1 O07W H07A 117.8 . . ?
Gd1 O07W H07B 114.9 . . ?
H07A O07W H07B 108.9 . . ?
Gd1 O08W H08A 124.4 . . ?
Gd1 O08W H08B 126.4 . . ?
H08A O08W H08B 108.2 . . ?
Gd1 O09W H09A 119.7 . . ?
Gd1 O09W H09B 120.2 . . ?
H09A O09W H09B 108.2 . . ?
H10A O10W H10B 108.2 . . ?
H11A O11W H11B 107.6 . . ?
H12A O12W H12B 108.5 . . ?
H13A O13W H13B 109.3 . . ?
H14A O14W H14B 110.2 . . ?
H15A O15W H15B 107.4 . . ?
C11 O1 H01 109.5 . . ?
O1 C11 C12 122.2(4) . . ?
O1 C11 C16 118.8(4) . . ?
C12 C11 C16 119.0(4) . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 C01 118.9(4) . . ?
C11 C12 C01 121.7(4) . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 S1 122.7(3) . . ?
C15 C14 S1 117.0(3) . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 120.3(4) . . ?
C15 C16 C04 119.6(4) . . ?
C11 C16 C04 119.8(4) . . ?
O11 S1 O13 113.5(3) . . ?
O11 S1 O12 113.1(2) . . ?
O13 S1 O12 109.4(2) . . ?
O11 S1 C14 107.4(2) . . ?
O13 S1 C14 105.5(2) . . ?
O12 S1 C14 107.5(2) . . ?
C26 C01 C12 114.3(3) . . ?
C26 C01 H011 108.7 . . ?
C12 C01 H011 108.7 . . ?
C26 C01 H012 108.7 . . ?
C12 C01 H012 108.7 . . ?
H011 C01 H012 107.6 . . ?
C21 O2 H02 109.5 . . ?
O2 C21 C22 117.6(4) . . ?
O2 C21 C26 121.6(4) . . ?
C22 C21 C26 120.8(4) . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 C02 120.5(4) . . ?
C21 C22 C02 119.7(4) . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 121.4(4) . . ?
C23 C24 S2 117.5(3) . . ?
C25 C24 S2 121.1(3) . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C21 118.7(4) . . ?
C25 C26 C01 121.1(4) . . ?
C21 C26 C01 120.2(4) . . ?
O23 S2 O22 114.7(2) . . ?
O23 S2 O21 108.8(3) . . ?
O22 S2 O21 111.8(2) . . ?
O23 S2 C24 108.3(2) . . ?
O22 S2 C24 106.7(2) . . ?
O21 S2 C24 106.1(2) . . ?
C36 C02 C22 107.8(3) . . ?
C36 C02 H021 110.1 . . ?
C22 C02 H021 110.1 . . ?
C36 C02 H022 110.1 . . ?
C22 C02 H022 110.1 . . ?
H021 C02 H022 108.5 . . ?
C31 O3 H03 109.5 . . ?
O3 C31 C32 120.6(4) . . ?
O3 C31 C36 118.2(4) . . ?
C32 C31 C36 121.1(4) . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 C03 119.6(4) . . ?
C31 C32 C03 121.1(4) . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.0(4) . . ?
C35 C34 S3 118.0(3) . . ?
C33 C34 S3 122.0(3) . . ?
C36 C35 C34 121.4(4) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C31 118.3(4) . . ?
C35 C36 C02 119.3(4) . . ?
C31 C36 C02 122.2(4) . . ?
O31 S3 O33 113.9(3) . . ?
O31 S3 O32 112.7(2) . . ?
O33 S3 O32 110.8(2) . . ?
O31 S3 C34 107.4(2) . . ?
O33 S3 C34 106.0(2) . . ?
O32 S3 C34 105.4(2) . . ?
C46 C03 C32 112.7(3) . . ?
C46 C03 H031 109.0 . . ?
C32 C03 H031 109.0 . . ?
C46 C03 H032 109.0 . . ?
C32 C03 H032 109.0 . . ?
H031 C03 H032 107.8 . . ?
C41 O4 H04 109.5 . . ?
O4 C41 C42 121.0(4) . . ?
O4 C41 C46 118.5(3) . . ?
C42 C41 C46 120.5(4) . . ?
C43 C42 C41 118.9(4) . . ?
C43 C42 C04 119.9(4) . . ?
C41 C42 C04 120.9(4) . . ?
C44 C43 C42 120.8(4) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 121.0(4) . . ?
C43 C44 S4 120.2(3) . . ?
C45 C44 S4 118.9(4) . . ?
C44 C45 C46 119.6(4) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C41 119.1(4) . . ?
C45 C46 C03 119.8(4) . . ?
C41 C46 C03 121.1(4) . . ?
O41' S4 O42' 124.9(7) . . ?
O41 S4 O43 113.5(5) . . ?
O41 S4 O42 112.5(5) . . ?
O43 S4 O42 110.0(5) . . ?
O41' S4 O43' 104.9(5) . . ?
O42' S4 O43' 103.7(7) . . ?
O41' S4 C44 112.0(3) . . ?
O41 S4 C44 110.2(3) . . ?
O42' S4 C44 107.1(6) . . ?
O43 S4 C44 103.4(4) . . ?
O42 S4 C44 106.7(4) . . ?
O43' S4 C44 101.2(4) . . ?
C16 C04 C42 109.1(3) . . ?
C16 C04 H041 109.9 . . ?
C42 C04 H041 109.9 . . ?
C16 C04 H042 109.9 . . ?
C42 C04 H042 109.9 . . ?
H041 C04 H042 108.3 . . ?
C121 P1 C141 109.3(2) . . ?
C121 P1 C111 108.1(2) . . ?
C141 P1 C111 110.4(2) . . ?
C121 P1 C131 110.0(3) . . ?
C141 P1 C131 110.2(2) . . ?
C111 P1 C131 108.8(3) . . ?
C112 C111 C116 119.6(5) . . ?
C112 C111 P1 121.5(4) . . ?
C116 C111 P1 118.8(4) . . ?
C113 C112 C111 120.5(5) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C112 C113 C114 118.9(5) . . ?
C112 C113 H113 120.5 . . ?
C114 C113 H113 120.5 . . ?
C113 C114 C115 120.7(5) . . ?
C113 C114 H114 119.7 . . ?
C115 C114 H114 119.7 . . ?
C116 C115 C114 119.5(6) . . ?
C116 C115 H115 120.2 . . ?
C114 C115 H115 120.2 . . ?
C115 C116 C111 120.7(6) . . ?
C115 C116 H116 119.7 . . ?
C111 C116 H116 119.7 . . ?
C122 C121 C126 118.9(5) . . ?
C122 C121 P1 121.3(4) . . ?
C126 C121 P1 119.8(4) . . ?
C123 C122 C121 120.3(5) . . ?
C123 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
C124 C123 C122 119.7(5) . . ?
C124 C123 H123 120.1 . . ?
C122 C123 H123 120.1 . . ?
O127 C124 C123 124.8(6) . . ?
O127 C124 C125 113.7(6) . . ?
C123 C124 C125 120.9(5) . . ?
C126 C125 C124 119.7(5) . . ?
C126 C125 H125 120.2 . . ?
C124 C125 H125 120.2 . . ?
C125 C126 C121 120.3(5) . . ?
C125 C126 H126 119.9 . . ?
C121 C126 H126 119.9 . . ?
C124 O127 C127 118.3(9) . . ?
O127 C127 H12C 109.5 . . ?
O127 C127 H12D 109.5 . . ?
H12C C127 H12D 109.5 . . ?
O127 C127 H12E 109.5 . . ?
H12C C127 H12E 109.5 . . ?
H12D C127 H12E 109.5 . . ?
C136 C131 C132 120.0(6) . . ?
C136 C131 P1 119.5(5) . . ?
C132 C131 P1 120.5(5) . . ?
C133 C132 C131 117.7(8) . . ?
C133 C132 H132 121.2 . . ?
C131 C132 H132 121.2 . . ?
C134 C133 C132 123.0(9) . . ?
C134 C133 H133 118.5 . . ?
C132 C133 H133 118.5 . . ?
C133 C134 C135 119.9(7) . . ?
C133 C134 H134 120.1 . . ?
C135 C134 H134 120.1 . . ?
C134 C135 C136 119.5(8) . . ?
C134 C135 H135 120.3 . . ?
C136 C135 H135 120.3 . . ?
C131 C136 C135 119.8(8) . . ?
C131 C136 H136 120.1 . . ?
C135 C136 H136 120.1 . . ?
C142 C141 C146 120.0(4) . . ?
C142 C141 P1 121.4(3) . . ?
C146 C141 P1 118.5(3) . . ?
C143 C142 C141 119.4(4) . . ?
C143 C142 H142 120.3 . . ?
C141 C142 H142 120.3 . . ?
C144 C143 C142 120.6(4) . . ?
C144 C143 H143 119.7 . . ?
C142 C143 H143 119.7 . . ?
C143 C144 C145 120.2(4) . . ?
C143 C144 H144 119.9 . . ?
C145 C144 H144 119.9 . . ?
C146 C145 C144 120.0(4) . . ?
C146 C145 H145 120.0 . . ?
C144 C145 H145 120.0 . . ?
C145 C146 C141 119.8(4) . . ?
C145 C146 H146 120.1 . . ?
C141 C146 H146 120.1 . . ?
C2 N1 C4 107.4(8) . . ?
C2 N1 C1 125.6(9) . . ?
C4 N1 C1 126.8(8) . . ?
C3 N2 C2 110.8(9) . . ?
C3 N2 C5 122.6(10) . . ?
C2 N2 C5 126.2(10) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 N2 106.3(11) . . ?
N1 C2 H2 126.9 . . ?
N2 C2 H2 126.9 . . ?
N2 C3 C4 106.3(11) . . ?
N2 C3 H3 126.8 . . ?
C4 C3 H3 126.8 . . ?
C3 C4 N1 108.9(10) . . ?
C3 C4 H4 125.6 . . ?
N1 C4 H4 125.6 . . ?
C6 C5 N2 108.3(9) . . ?
C6 C5 H5A 110.0 . . ?
N2 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
N2 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C5 C6 C7 108.6(9) . . ?
C5 C6 H6A 110.0 . . ?
C7 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
C7 C6 H6B 110.0 . . ?
H6A C6 H6B 108.3 . . ?
C8 C7 C6 125.8(9) . . ?
C8 C7 H7A 105.9 . . ?
C6 C7 H7A 105.9 . . ?
C8 C7 H7B 105.9 . . ?
C6 C7 H7B 105.9 . . ?
H7A C7 H7B 106.2 . . ?
C7 C8 C9 118.3(8) . . ?
C7 C8 H8A 107.7 . . ?
C9 C8 H8A 107.7 . . ?
C7 C8 H8B 107.7 . . ?
C9 C8 H8B 107.7 . . ?
H8A C8 H8B 107.1 . . ?
C010 C9 C8 121.5(9) . . ?
C010 C9 H9A 107.0 . . ?
C8 C9 H9A 107.0 . . ?
C010 C9 H9B 107.0 . . ?
C8 C9 H9B 107.0 . . ?
H9A C9 H9B 106.7 . . ?
C9 C010 C011 112.5(11) . . ?
C9 C010 H101 109.1 . . ?
C011 C010 H101 109.1 . . ?
C9 C010 H102 109.1 . . ?
C011 C010 H102 109.1 . . ?
H101 C010 H102 107.8 . . ?
C012 C011 C010 109.3(15) . . ?
C012 C011 H11E 109.8 . . ?
C010 C011 H11E 109.8 . . ?
C012 C011 H11F 109.8 . . ?
C010 C011 H11F 109.8 . . ?
H11E C011 H11F 108.3 . . ?
C011 C012 H12F 109.5 . . ?
C011 C012 H12G 109.5 . . ?
H12F C012 H12G 109.5 . . ?
C011 C012 H12H 109.5 . . ?
H12F C012 H12H 109.5 . . ?
H12G C012 H12H 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C11 C12 C13 -173.0(4) . . . . ?
C16 C11 C12 C13 4.7(6) . . . . ?
O1 C11 C12 C01 4.5(6) . . . . ?
C16 C11 C12 C01 -177.8(4) . . . . ?
C11 C12 C13 C14 -1.8(6) . . . . ?
C01 C12 C13 C14 -179.3(4) . . . . ?
C12 C13 C14 C15 -2.3(6) . . . . ?
C12 C13 C14 S1 171.3(3) . . . . ?
C13 C14 C15 C16 3.4(6) . . . . ?
S1 C14 C15 C16 -170.6(3) . . . . ?
C14 C15 C16 C11 -0.4(6) . . . . ?
C14 C15 C16 C04 173.0(4) . . . . ?
O1 C11 C16 C15 174.1(4) . . . . ?
C12 C11 C16 C15 -3.6(6) . . . . ?
O1 C11 C16 C04 0.7(6) . . . . ?
C12 C11 C16 C04 -177.0(4) . . . . ?
C13 C14 S1 O11 9.0(4) . . . . ?
C15 C14 S1 O11 -177.2(4) . . . . ?
C13 C14 S1 O13 -112.4(4) . . . . ?
C15 C14 S1 O13 61.5(4) . . . . ?
C13 C14 S1 O12 131.0(4) . . . . ?
C15 C14 S1 O12 -55.2(4) . . . . ?
C13 C12 C01 C26 89.4(5) . . . . ?
C11 C12 C01 C26 -88.1(5) . . . . ?
O2 C21 C22 C23 177.7(4) . . . . ?
C26 C21 C22 C23 -0.3(6) . . . . ?
O2 C21 C22 C02 -8.2(6) . . . . ?
C26 C21 C22 C02 173.8(4) . . . . ?
C21 C22 C23 C24 1.5(6) . . . . ?
C02 C22 C23 C24 -172.5(4) . . . . ?
C22 C23 C24 C25 -0.9(6) . . . . ?
C22 C23 C24 S2 177.9(3) . . . . ?
C23 C24 C25 C26 -0.9(6) . . . . ?
S2 C24 C25 C26 -179.7(3) . . . . ?
C24 C25 C26 C21 2.1(6) . . . . ?
C24 C25 C26 C01 -177.7(4) . . . . ?
O2 C21 C26 C25 -179.5(4) . . . . ?
C22 C21 C26 C25 -1.6(6) . . . . ?
O2 C21 C26 C01 0.4(6) . . . . ?
C22 C21 C26 C01 178.3(4) . . . . ?
C12 C01 C26 C25 -98.4(5) . . . . ?
C12 C01 C26 C21 81.7(5) . . . . ?
C23 C24 S2 O23 -88.5(4) . . . . ?
C25 C24 S2 O23 90.3(4) . . . . ?
C23 C24 S2 O22 147.5(3) . . . . ?
C25 C24 S2 O22 -33.6(4) . . . . ?
C23 C24 S2 O21 28.1(4) . . . . ?
C25 C24 S2 O21 -153.0(4) . . . . ?
C23 C22 C02 C36 88.0(4) . . . . ?
C21 C22 C02 C36 -86.0(4) . . . . ?
O3 C31 C32 C33 175.8(4) . . . . ?
C36 C31 C32 C33 -2.0(6) . . . . ?
O3 C31 C32 C03 -6.6(6) . . . . ?
C36 C31 C32 C03 175.6(3) . . . . ?
C31 C32 C33 C34 0.2(6) . . . . ?
C03 C32 C33 C34 -177.5(4) . . . . ?
C32 C33 C34 C35 1.0(6) . . . . ?
C32 C33 C34 S3 179.4(3) . . . . ?
C33 C34 C35 C36 -0.4(6) . . . . ?
S3 C34 C35 C36 -178.8(3) . . . . ?
C34 C35 C36 C31 -1.3(6) . . . . ?
C34 C35 C36 C02 173.9(4) . . . . ?
O3 C31 C36 C35 -175.3(4) . . . . ?
C32 C31 C36 C35 2.5(6) . . . . ?
O3 C31 C36 C02 9.7(6) . . . . ?
C32 C31 C36 C02 -172.5(4) . . . . ?
C22 C02 C36 C35 -70.7(4) . . . . ?
C22 C02 C36 C31 104.3(4) . . . . ?
C35 C34 S3 O31 -174.2(4) . . . . ?
C33 C34 S3 O31 7.4(5) . . . . ?
C35 C34 S3 O33 63.6(4) . . . . ?
C33 C34 S3 O33 -114.7(4) . . . . ?
C35 C34 S3 O32 -53.9(4) . . . . ?
C33 C34 S3 O32 127.8(4) . . . . ?
C33 C32 C03 C46 82.1(5) . . . . ?
C31 C32 C03 C46 -95.5(5) . . . . ?
O4 C41 C42 C43 -178.3(4) . . . . ?
C46 C41 C42 C43 3.1(6) . . . . ?
O4 C41 C42 C04 -3.7(6) . . . . ?
C46 C41 C42 C04 177.6(4) . . . . ?
C41 C42 C43 C44 -0.8(6) . . . . ?
C04 C42 C43 C44 -175.4(4) . . . . ?
C42 C43 C44 C45 -1.7(7) . . . . ?
C42 C43 C44 S4 176.8(3) . . . . ?
C43 C44 C45 C46 2.0(7) . . . . ?
S4 C44 C45 C46 -176.5(3) . . . . ?
C44 C45 C46 C41 0.2(6) . . . . ?
C44 C45 C46 C03 179.5(4) . . . . ?
O4 C41 C46 C45 178.5(4) . . . . ?
C42 C41 C46 C45 -2.8(6) . . . . ?
O4 C41 C46 C03 -0.8(5) . . . . ?
C42 C41 C46 C03 177.9(4) . . . . ?
C32 C03 C46 C45 -100.2(5) . . . . ?
C32 C03 C46 C41 79.1(5) . . . . ?
C43 C44 S4 O41' 133.9(5) . . . . ?
C45 C44 S4 O41' -47.6(6) . . . . ?
C43 C44 S4 O41 -12.9(5) . . . . ?
C45 C44 S4 O41 165.6(5) . . . . ?
C43 C44 S4 O42' -85.6(7) . . . . ?
C45 C44 S4 O42' 92.9(7) . . . . ?
C43 C44 S4 O43 -134.5(5) . . . . ?
C45 C44 S4 O43 44.0(5) . . . . ?
C43 C44 S4 O42 109.5(5) . . . . ?
C45 C44 S4 O42 -72.0(6) . . . . ?
C43 C44 S4 O43' 22.6(6) . . . . ?
C45 C44 S4 O43' -158.9(5) . . . . ?
C15 C16 C04 C42 -80.2(5) . . . . ?
C11 C16 C04 C42 93.3(5) . . . . ?
C43 C42 C04 C16 89.1(5) . . . . ?
C41 C42 C04 C16 -85.4(5) . . . . ?
C121 P1 C111 C112 92.0(4) . . . . ?
C141 P1 C111 C112 -27.5(5) . . . . ?
C131 P1 C111 C112 -148.5(4) . . . . ?
C121 P1 C111 C116 -83.1(5) . . . . ?
C141 P1 C111 C116 157.4(5) . . . . ?
C131 P1 C111 C116 36.4(5) . . . . ?
C116 C111 C112 C113 0.5(8) . . . . ?
P1 C111 C112 C113 -174.6(4) . . . . ?
C111 C112 C113 C114 -1.0(7) . . . . ?
C112 C113 C114 C115 2.4(9) . . . . ?
C113 C114 C115 C116 -3.3(11) . . . . ?
C114 C115 C116 C111 2.7(11) . . . . ?
C112 C111 C116 C115 -1.3(10) . . . . ?
P1 C111 C116 C115 173.8(6) . . . . ?
C141 P1 C121 C122 134.5(4) . . . . ?
C111 P1 C121 C122 14.3(5) . . . . ?
C131 P1 C121 C122 -104.4(4) . . . . ?
C141 P1 C121 C126 -47.1(5) . . . . ?
C111 P1 C121 C126 -167.2(4) . . . . ?
C131 P1 C121 C126 74.1(5) . . . . ?
C126 C121 C122 C123 -3.0(7) . . . . ?
P1 C121 C122 C123 175.5(4) . . . . ?
C121 C122 C123 C124 -0.5(8) . . . . ?
C122 C123 C124 O127 -167.3(8) . . . . ?
C122 C123 C124 C125 3.6(9) . . . . ?
O127 C124 C125 C126 168.8(7) . . . . ?
C123 C124 C125 C126 -3.1(10) . . . . ?
C124 C125 C126 C121 -0.5(9) . . . . ?
C122 C121 C126 C125 3.5(8) . . . . ?
P1 C121 C126 C125 -175.0(5) . . . . ?
C123 C124 O127 C127 8.4(14) . . . . ?
C125 C124 O127 C127 -163.1(9) . . . . ?
C121 P1 C131 C136 159.1(5) . . . . ?
C141 P1 C131 C136 -80.3(5) . . . . ?
C111 P1 C131 C136 40.8(5) . . . . ?
C121 P1 C131 C132 -22.1(5) . . . . ?
C141 P1 C131 C132 98.5(5) . . . . ?
C111 P1 C131 C132 -140.4(5) . . . . ?
C136 C131 C132 C133 1.0(9) . . . . ?
P1 C131 C132 C133 -177.7(5) . . . . ?
C131 C132 C133 C134 0.2(10) . . . . ?
C132 C133 C134 C135 -0.7(11) . . . . ?
C133 C134 C135 C136 -0.1(10) . . . . ?
C132 C131 C136 C135 -1.8(9) . . . . ?
P1 C131 C136 C135 176.9(5) . . . . ?
C134 C135 C136 C131 1.4(9) . . . . ?
C121 P1 C141 C142 139.2(4) . . . . ?
C111 P1 C141 C142 -102.0(4) . . . . ?
C131 P1 C141 C142 18.2(5) . . . . ?
C121 P1 C141 C146 -43.3(4) . . . . ?
C111 P1 C141 C146 75.5(4) . . . . ?
C131 P1 C141 C146 -164.3(4) . . . . ?
C146 C141 C142 C143 -1.5(7) . . . . ?
P1 C141 C142 C143 176.0(3) . . . . ?
C141 C142 C143 C144 1.2(7) . . . . ?
C142 C143 C144 C145 -0.8(6) . . . . ?
C143 C144 C145 C146 0.6(6) . . . . ?
C144 C145 C146 C141 -0.9(6) . . . . ?
C142 C141 C146 C145 1.4(6) . . . . ?
P1 C141 C146 C145 -176.2(3) . . . . ?
C4 N1 C2 N2 1.2(11) . . . . ?
C1 N1 C2 N2 177.3(7) . . . . ?
C3 N2 C2 N1 1.9(13) . . . . ?
C5 N2 C2 N1 -171.5(9) . . . . ?
C2 N2 C3 C4 -4.3(12) . . . . ?
C5 N2 C3 C4 169.4(8) . . . . ?
N2 C3 C4 N1 5.0(10) . . . . ?
C2 N1 C4 C3 -3.9(10) . . . . ?
C1 N1 C4 C3 -179.9(7) . . . . ?
C3 N2 C5 C6 86.9(13) . . . . ?
C2 N2 C5 C6 -100.4(13) . . . . ?
N2 C5 C6 C7 164.9(10) . . . . ?
C5 C6 C7 C8 48.8(16) . . . . ?
C6 C7 C8 C9 172.1(10) . . . . ?
C7 C8 C9 C010 -177.9(11) . . . . ?
C8 C9 C010 C011 171.4(11) . . . . ?
C9 C010 C011 C012 95.1(16) . . . . ?

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
O1 H01 O2 0.84 1.64 2.470(4) 170.3 .
O2 H02 O3 0.84 2.20 3.030(5) 170.2 .
O3 H03 O4 0.84 1.84 2.662(4) 165.1 .
O4 H04 O1 0.84 1.74 2.579(5) 173.5 .
O01W H01A O13 0.85 1.93 2.778(5) 172.0 .
O01W H01B O41 0.85 1.88 2.720(8) 172.0 .
O01W H01B O42' 0.85 2.30 3.010(14) 141.6 .
O01W H01B O43' 0.85 2.58 3.395(12) 159.8 .
O02W H02A O10W 0.85 1.81 2.657(5) 176.6 .
O02W H02B O41 0.85 2.41 3.261(8) 176.6 2_545
O03W H03A O41 0.85 1.91 2.760(7) 173.2 .
O03W H03A O43' 0.85 1.92 2.726(12) 157.0 .
O03W H03B O32 0.85 1.86 2.704(4) 173.2 1_545
O04W H04A O12 0.85 1.89 2.730(5) 169.1 .
O04W H04B O21 0.85 1.90 2.735(6) 168.9 1_545
O05W H05A O22 0.85 1.87 2.714(5) 173.7 2_655
O05W H05B O11W 0.85 1.95 2.796(5) 173.4 .
O06W H06A O41' 0.85 2.31 2.925(15) 129.8 2_545
O06W H06A O43 0.85 2.35 3.199(14) 174.5 2_545
O06W H06A O09W 0.85 2.41 2.792(7) 107.7 .
O06W H06B O14W 0.85 1.73 2.577(12) 174.6 2_655
O07W H07A O14W 0.85 1.89 2.738(12) 178.0 2_655
O07W H07B O15W 0.85 2.09 2.939(13) 178.3 2_655
O07W H07B O07W 0.85 2.62 3.218(12) 128.6 2_645
O08W H08A O23 0.85 1.93 2.774(5) 176.5 1_545
O08W H08B O33 0.85 1.85 2.695(5) 176.6 1_545
O09W H09A O43 0.85 1.85 2.702(10) 178.5 2_545
O09W H09A O42' 0.85 2.09 2.829(14) 144.9 2_545
O09W H09B O10W 0.85 1.98 2.825(5) 178.5 2_545
O10W H10A O32 0.85 1.90 2.739(5) 166.9 2
O10W H10B O11W 0.85 1.84 2.675(5) 166.7 .
O11W H11A O13 0.85 1.86 2.709(5) 175.9 .
O11W H11B O12W 0.85 1.80 2.644(6) 176.0 2_655
O12W H12A O11 0.85 1.98 2.831(6) 174.6 .
O12W H12B O13W 0.85 1.79 2.638(10) 173.5 .
O13W H13A O23 0.85 1.93 2.770(8) 171.9 .
O13W H13B O11 0.85 1.99 2.833(7) 172.2 2_655
O14W H14A O21 0.85 1.88 2.719(9) 168.7 .
O14W H14B O12 0.85 1.94 2.776(9) 166.2 1_565
O15W H15A O23 0.85 1.91 2.741(10) 163.9 .
O15W H15B O12 0.85 1.90 2.725(11) 164.5 2_655

_diffrn_measured_fraction_theta_max 0.920
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.821
_refine_diff_density_min         -2.372
_refine_diff_density_rms         0.182


