# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_120105_tamnd
_database_code_depnum_ccdc_archive 'CCDC 969246'
_audit_update_record             
;
2013-10-29 deposited with the CCDC.
2015-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H154 Nd2 O10, 4(C4 H8 O)'
_chemical_formula_sum            'C118 H186 Nd2 O14'
_chemical_formula_weight         2117.15

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'
Nd Nd -0.1943 3.0179 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.0035(4)
_cell_length_b                   19.2561(7)
_cell_length_c                   24.5571(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.730(2)
_cell_angle_gamma                90.00
_cell_volume                     5570.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    406(2)
_cell_measurement_reflns_used    8140
_cell_measurement_theta_min      3.0345
_cell_measurement_theta_max      29.5196

_exptl_crystal_description       purple
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2252
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6665
_exptl_absorpt_correction_T_max  0.6950
_exptl_absorpt_process_details   
;
CrysAlis PRO (Agilent Technologies, 2011) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      406(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22824
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         25.35
_reflns_number_total             10160
_reflns_number_gt                8417
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  '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)+(0.0250P)²+10.4614P] 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         10160
_refine_ls_number_parameters     622
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.080
_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
Nd1 Nd 0.623331(14) -0.054320(8) 0.067745(8) 0.01525(6) Uani 1 1 d . . .
O1 O 0.44691(17) -0.00091(11) 0.03498(10) 0.0157(4) Uani 1 1 d . . .
O2 O 0.74810(17) 0.02777(11) 0.13442(10) 0.0184(5) Uani 1 1 d . . .
O3 O 0.45499(17) 0.15566(10) -0.02515(10) 0.0172(5) Uani 1 1 d . . .
O4 O 0.80184(19) -0.12534(12) 0.09576(11) 0.0263(5) Uani 1 1 d . . .
O5 O 0.6241(2) -0.08407(13) 0.16715(11) 0.0281(5) Uani 1 1 d . . .
O6 O 0.0308(3) 0.31620(18) 0.16119(18) 0.0742(11) Uani 1 1 d . . .
O7 O 0.2510(7) 0.3713(4) 0.0087(4) 0.188(3) Uani 1 1 d . . .
C1 C 0.4014(2) 0.03487(15) 0.06400(14) 0.0140(6) Uani 1 1 d . . .
C2 C 0.3037(3) 0.01206(16) 0.06249(15) 0.0172(7) Uani 1 1 d . . .
C3 C 0.2644(3) 0.05451(17) 0.09228(15) 0.0195(7) Uani 1 1 d . . .
H3 H 0.2018 0.0392 0.0927 0.023 Uiso 1 1 calc R . .
C4 C 0.3115(3) 0.11798(17) 0.12132(15) 0.0197(7) Uani 1 1 d . . .
C5 C 0.4054(3) 0.13912(16) 0.12081(15) 0.0179(7) Uani 1 1 d . . .
H5 H 0.4374 0.1822 0.1382 0.022 Uiso 1 1 calc R . .
C6 C 0.4537(2) 0.09819(15) 0.09523(14) 0.0141(6) Uani 1 1 d . . .
C7 C 0.5657(2) 0.12097(15) 0.10447(14) 0.0142(6) Uani 1 1 d . . .
H7 H 0.5766 0.0923 0.0753 0.017 Uiso 1 1 calc R . .
C8 C 0.5602(2) 0.19606(15) 0.08337(14) 0.0139(6) Uani 1 1 d . . .
C9 C 0.5026(3) 0.20905(16) 0.01588(15) 0.0171(7) Uani 1 1 d . . .
C10 C 0.4988(3) 0.27774(16) -0.00574(15) 0.0184(7) Uani 1 1 d . . .
C11 C 0.5454(3) 0.33068(16) 0.04053(16) 0.0204(7) Uani 1 1 d . . .
H11 H 0.5412 0.3760 0.0263 0.025 Uiso 1 1 calc R . .
C12 C 0.5975(3) 0.31930(16) 0.10641(16) 0.0202(7) Uani 1 1 d . . .
C13 C 0.6051(3) 0.25079(16) 0.12652(15) 0.0187(7) Uani 1 1 d . . .
H13 H 0.6417 0.2416 0.1706 0.022 Uiso 1 1 calc R . .
C14 C 0.6666(2) 0.10593(15) 0.17321(14) 0.0150(6) Uani 1 1 d . . .
C15 C 0.6693(3) 0.13157(16) 0.22698(15) 0.0185(7) Uani 1 1 d . . .
H15 H 0.6041 0.1521 0.2209 0.022 Uiso 1 1 calc R . .
C16 C 0.7652(3) 0.12790(16) 0.28956(15) 0.0201(7) Uani 1 1 d . . .
C17 C 0.8622(3) 0.10190(17) 0.29529(15) 0.0204(7) Uani 1 1 d . . .
H17 H 0.9294 0.1031 0.3359 0.024 Uiso 1 1 calc R . .
C18 C 0.8653(3) 0.07382(16) 0.24370(15) 0.0179(7) Uani 1 1 d . . .
C19 C 0.7622(2) 0.06814(15) 0.18263(14) 0.0152(6) Uani 1 1 d . . .
C20 C 0.2344(3) -0.05429(17) 0.02985(16) 0.0222(7) Uani 1 1 d . . .
C21 C 0.2889(3) -0.10631(19) 0.0077(2) 0.0385(10) Uani 1 1 d . . .
H21A H 0.2448 -0.1483 -0.0064 0.058 Uiso 1 1 calc R . .
H21B H 0.3646 -0.1165 0.0430 0.058 Uiso 1 1 calc R . .
H21C H 0.2914 -0.0868 -0.0275 0.058 Uiso 1 1 calc R . .
C22 C 0.2099(4) -0.0932(2) 0.07570(19) 0.0384(10) Uani 1 1 d . . .
H22A H 0.1656 -0.1340 0.0544 0.058 Uiso 1 1 calc R . .
H22B H 0.1685 -0.0635 0.0872 0.058 Uiso 1 1 calc R . .
H22C H 0.2802 -0.1066 0.1141 0.058 Uiso 1 1 calc R . .
C23 C 0.1201(3) -0.0325(2) -0.03006(18) 0.0373(9) Uani 1 1 d . . .
H23A H 0.1331 -0.0073 -0.0592 0.056 Uiso 1 1 calc R . .
H23B H 0.0803 -0.0033 -0.0170 0.056 Uiso 1 1 calc R . .
H23C H 0.0755 -0.0730 -0.0514 0.056 Uiso 1 1 calc R . .
C24 C 0.2604(3) 0.16056(19) 0.15223(18) 0.0291(8) Uani 1 1 d . . .
C25 C 0.1399(4) 0.1820(3) 0.1008(3) 0.0682(16) Uani 1 1 d . . .
H25A H 0.1414 0.2136 0.0710 0.102 Uiso 1 1 calc R . .
H25B H 0.1055 0.2044 0.1210 0.102 Uiso 1 1 calc R . .
H25C H 0.0965 0.1416 0.0778 0.102 Uiso 1 1 calc R . .
C26 C 0.3293(4) 0.2255(2) 0.1861(3) 0.0552(13) Uani 1 1 d . . .
H26A H 0.4055 0.2125 0.2189 0.083 Uiso 1 1 calc R . .
H26B H 0.2953 0.2497 0.2056 0.083 Uiso 1 1 calc R . .
H26C H 0.3305 0.2551 0.1551 0.083 Uiso 1 1 calc R . .
C27 C 0.2583(5) 0.1158(3) 0.2033(3) 0.0701(17) Uani 1 1 d . . .
H27A H 0.2128 0.0752 0.1830 0.105 Uiso 1 1 calc R . .
H27B H 0.2265 0.1421 0.2229 0.105 Uiso 1 1 calc R . .
H27C H 0.3342 0.1020 0.2359 0.105 Uiso 1 1 calc R . .
C28 C 0.4459(3) 0.29478(17) -0.07798(16) 0.0242(7) Uani 1 1 d . . .
C29 C 0.4552(4) 0.37233(18) -0.08927(19) 0.0355(9) Uani 1 1 d . . .
H29A H 0.4164 0.3992 -0.0741 0.053 Uiso 1 1 calc R . .
H29B H 0.4214 0.3806 -0.1347 0.053 Uiso 1 1 calc R . .
H29C H 0.5338 0.3856 -0.0661 0.053 Uiso 1 1 calc R . .
C30 C 0.3198(3) 0.27616(19) -0.11725(17) 0.0307(8) Uani 1 1 d . . .
H30A H 0.3107 0.2279 -0.1111 0.046 Uiso 1 1 calc R . .
H30B H 0.2889 0.2848 -0.1623 0.046 Uiso 1 1 calc R . .
H30C H 0.2805 0.3040 -0.1030 0.046 Uiso 1 1 calc R . .
C31 C 0.5078(3) 0.25396(19) -0.10363(18) 0.0320(9) Uani 1 1 d . . .
H31A H 0.5872 0.2653 -0.0784 0.048 Uiso 1 1 calc R . .
H31B H 0.4767 0.2660 -0.1481 0.048 Uiso 1 1 calc R . .
H31C H 0.4983 0.2051 -0.1004 0.048 Uiso 1 1 calc R . .
C32 C 0.6430(3) 0.37809(17) 0.15678(17) 0.0258(8) Uani 1 1 d . . .
C33 C 0.7653(3) 0.36282(19) 0.21231(18) 0.0346(9) Uani 1 1 d . . .
H33A H 0.8134 0.3607 0.1957 0.052 Uiso 1 1 calc R . .
H33B H 0.7677 0.3192 0.2319 0.052 Uiso 1 1 calc R . .
H33C H 0.7912 0.3991 0.2441 0.052 Uiso 1 1 calc R . .
C34 C 0.6425(4) 0.44816(18) 0.1278(2) 0.0386(9) Uani 1 1 d . . .
H34A H 0.6737 0.4829 0.1612 0.058 Uiso 1 1 calc R . .
H34B H 0.5661 0.4604 0.0948 0.058 Uiso 1 1 calc R . .
H34C H 0.6877 0.4453 0.1093 0.058 Uiso 1 1 calc R . .
C35 C 0.5687(4) 0.3835(2) 0.1849(2) 0.0431(10) Uani 1 1 d . . .
H35A H 0.5963 0.4204 0.2162 0.065 Uiso 1 1 calc R . .
H35B H 0.5715 0.3405 0.2055 0.065 Uiso 1 1 calc R . .
H35C H 0.4917 0.3931 0.1507 0.065 Uiso 1 1 calc R . .
C36 C 0.7591(3) 0.15314(19) 0.34689(16) 0.0270(8) Uani 1 1 d . . .
C37 C 0.7251(4) 0.2295(2) 0.3383(2) 0.0416(10) Uani 1 1 d . . .
H37A H 0.7800 0.2567 0.3357 0.062 Uiso 1 1 calc R . .
H37B H 0.7221 0.2447 0.3746 0.062 Uiso 1 1 calc R . .
H37C H 0.6518 0.2352 0.2992 0.062 Uiso 1 1 calc R . .
C38 C 0.6705(3) 0.1103(2) 0.35032(19) 0.0363(9) Uani 1 1 d . . .
H38A H 0.5977 0.1160 0.3109 0.054 Uiso 1 1 calc R . .
H38B H 0.6666 0.1259 0.3862 0.054 Uiso 1 1 calc R . .
H38C H 0.6917 0.0622 0.3560 0.054 Uiso 1 1 calc R . .
C39 C 0.8730(3) 0.1447(3) 0.41121(18) 0.0469(11) Uani 1 1 d . . .
H39A H 0.8941 0.0965 0.4180 0.070 Uiso 1 1 calc R . .
H39B H 0.8663 0.1611 0.4459 0.070 Uiso 1 1 calc R . .
H39C H 0.9301 0.1711 0.4101 0.070 Uiso 1 1 calc R . .
C40 C 0.9828(3) 0.05000(18) 0.25910(16) 0.0236(7) Uani 1 1 d . . .
C41 C 0.9881(3) 0.0411(2) 0.19891(18) 0.0384(10) Uani 1 1 d . . .
H41A H 0.9364 0.0052 0.1720 0.058 Uiso 1 1 calc R . .
H41B H 1.0639 0.0286 0.2118 0.058 Uiso 1 1 calc R . .
H41C H 0.9674 0.0840 0.1752 0.058 Uiso 1 1 calc R . .
C42 C 1.0191(3) -0.0169(2) 0.29863(19) 0.0369(9) Uani 1 1 d . . .
H42A H 1.0152 -0.0107 0.3362 0.055 Uiso 1 1 calc R . .
H42B H 1.0955 -0.0281 0.3119 0.055 Uiso 1 1 calc R . .
H42C H 0.9693 -0.0540 0.2727 0.055 Uiso 1 1 calc R . .
C43 C 1.0724(3) 0.1055(2) 0.3006(2) 0.0386(10) Uani 1 1 d . . .
H43A H 1.0474 0.1499 0.2798 0.058 Uiso 1 1 calc R . .
H43B H 1.1432 0.0936 0.3054 0.058 Uiso 1 1 calc R . .
H43C H 1.0826 0.1076 0.3425 0.058 Uiso 1 1 calc R . .
C44 C 0.7948(3) -0.1647(2) 0.04297(17) 0.0307(8) Uani 1 1 d U . .
H44A H 0.7742 -0.1346 0.0065 0.037 Uiso 1 1 calc R . .
H44B H 0.7387 -0.2014 0.0286 0.037 Uiso 1 1 calc R . .
C45 C 0.9108(4) -0.1945(3) 0.0705(2) 0.0671(14) Uani 1 1 d U . .
H45A H 0.9057 -0.2409 0.0538 0.081 Uiso 1 1 calc R . .
H45B H 0.9543 -0.1657 0.0592 0.081 Uiso 1 1 calc R . .
C46 C 0.9626(4) -0.1963(4) 0.1378(2) 0.0840(17) Uani 1 1 d U . .
H46A H 1.0420 -0.1838 0.1591 0.101 Uiso 1 1 calc R . .
H46B H 0.9580 -0.2428 0.1514 0.101 Uiso 1 1 calc R . .
C47 C 0.9040(3) -0.1473(3) 0.1555(2) 0.0486(11) Uani 1 1 d U . .
H47A H 0.8847 -0.1694 0.1838 0.058 Uiso 1 1 calc R . .
H47B H 0.9522 -0.1076 0.1779 0.058 Uiso 1 1 calc R . .
C48 C 0.7329(3) -0.1056(2) 0.22234(17) 0.0331(9) Uani 1 1 d . . .
H48A H 0.7944 -0.0854 0.2203 0.040 Uiso 1 1 calc R . .
H48B H 0.7400 -0.1558 0.2234 0.040 Uiso 1 1 calc R . .
C49 C 0.7361(3) -0.0801(2) 0.28082(18) 0.0378(9) Uani 1 1 d . . .
H49A H 0.7803 -0.1109 0.3174 0.045 Uiso 1 1 calc R . .
H49B H 0.7675 -0.0336 0.2926 0.045 Uiso 1 1 calc R . .
C50 C 0.6144(4) -0.0807(3) 0.2591(2) 0.0553(13) Uani 1 1 d . . .
H50A H 0.5933 -0.1256 0.2672 0.066 Uiso 1 1 calc R . .
H50B H 0.5994 -0.0454 0.2818 0.066 Uiso 1 1 calc R . .
C51 C 0.5517(4) -0.0662(3) 0.1904(2) 0.0503(12) Uani 1 1 d . . .
H51A H 0.5313 -0.0174 0.1826 0.060 Uiso 1 1 calc R . .
H51B H 0.4826 -0.0935 0.1681 0.060 Uiso 1 1 calc R . .
C52 C -0.0190(5) 0.2658(3) 0.1790(2) 0.0623(14) Uani 1 1 d . . .
H52A H -0.0351 0.2849 0.2098 0.075 Uiso 1 1 calc R . .
H52B H 0.0317 0.2265 0.1989 0.075 Uiso 1 1 calc R . .
C53 C -0.1241(5) 0.2441(4) 0.1201(3) 0.084(2) Uani 1 1 d . . .
H53A H -0.1140 0.1997 0.1051 0.101 Uiso 1 1 calc R . .
H53B H -0.1849 0.2397 0.1278 0.101 Uiso 1 1 calc R . .
C54 C -0.1491(5) 0.2974(5) 0.0738(3) 0.125(3) Uani 1 1 d . . .
H54A H -0.2079 0.3279 0.0696 0.150 Uiso 1 1 calc R . .
H54B H -0.1753 0.2772 0.0318 0.150 Uiso 1 1 calc R . .
C55 C -0.0433(6) 0.3365(3) 0.0975(3) 0.085(2) Uani 1 1 d . . .
H55A H -0.0118 0.3258 0.0718 0.102 Uiso 1 1 calc R . .
H55B H -0.0575 0.3860 0.0952 0.102 Uiso 1 1 calc R . .
C56 C 0.1995(7) 0.3747(4) 0.0447(4) 0.098(2) Uani 1 1 d . . .
H56A H 0.1392 0.3405 0.0282 0.117 Uiso 1 1 calc R . .
H56B H 0.2553 0.3637 0.0896 0.117 Uiso 1 1 calc R . .
C57 C 0.1563(6) 0.4386(4) 0.0410(3) 0.094(2) Uani 1 1 d . . .
H57A H 0.1972 0.4605 0.0833 0.113 Uiso 1 1 calc R . .
H57B H 0.0771 0.4347 0.0270 0.113 Uiso 1 1 calc R . .
C58 C 0.1663(8) 0.4797(4) -0.0041(3) 0.111(3) Uani 1 1 d . . .
H58A H 0.1819 0.5279 0.0095 0.133 Uiso 1 1 calc R . .
H58B H 0.0978 0.4772 -0.0471 0.133 Uiso 1 1 calc R . .
C59 C 0.2679(7) 0.4458(5) -0.0026(4) 0.122(3) Uani 1 1 d . . .
H59A H 0.2629 0.4517 -0.0433 0.146 Uiso 1 1 calc R . .
H59B H 0.3400 0.4639 0.0325 0.146 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
Nd1 O3 2.206(2) 3_655 ?
Nd1 O2 2.267(2) . ?
Nd1 O1 2.379(2) . ?
Nd1 O1 2.404(2) 3_655 ?
Nd1 O5 2.502(2) . ?
Nd1 O4 2.595(2) . ?
Nd1 Nd1 3.8666(3) 3_655 ?
O1 C1 1.372(3) . ?
O1 Nd1 2.404(2) 3_655 ?
O2 C19 1.339(4) . ?
O3 C9 1.338(4) . ?
O3 Nd1 2.206(2) 3_655 ?
O4 C47 1.451(4) . ?
O4 C44 1.458(4) . ?
O5 C48 1.448(4) . ?
O5 C51 1.448(4) . ?
O6 C55 1.385(6) . ?
O6 C52 1.396(6) . ?
O7 C56 1.413(8) . ?
O7 C59 1.504(10) . ?
C1 C6 1.416(4) . ?
C1 C2 1.417(4) . ?
C2 C3 1.394(4) . ?
C2 C20 1.541(4) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(4) . ?
C4 C24 1.532(4) . ?
C5 C6 1.390(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.523(4) . ?
C7 C8 1.524(4) . ?
C7 C14 1.533(4) . ?
C7 H7 0.9800 . ?
C8 C13 1.381(4) . ?
C8 C9 1.420(4) . ?
C9 C10 1.415(4) . ?
C10 C11 1.398(4) . ?
C10 C28 1.544(4) . ?
C11 C12 1.386(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.392(4) . ?
C12 C32 1.538(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.391(4) . ?
C14 C19 1.428(4) . ?
C15 C16 1.392(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(4) . ?
C16 C36 1.535(4) . ?
C17 C18 1.400(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.416(4) . ?
C18 C40 1.545(4) . ?
C20 C21 1.526(5) . ?
C20 C23 1.535(5) . ?
C20 C22 1.539(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.520(6) . ?
C24 C26 1.522(5) . ?
C24 C27 1.535(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C30 1.529(5) . ?
C28 C31 1.535(5) . ?
C28 C29 1.537(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C34 1.524(5) . ?
C32 C35 1.532(5) . ?
C32 C33 1.534(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.525(5) . ?
C36 C38 1.529(5) . ?
C36 C39 1.530(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C42 1.526(5) . ?
C40 C41 1.529(5) . ?
C40 C43 1.541(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.496(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.401(7) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.463(6) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.496(5) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.484(6) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.447(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.460(7) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.429(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.471(9) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.351(9) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.428(9) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.548(10) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?

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
O3 Nd1 O2 161.98(8) 3_655 . ?
O3 Nd1 O1 93.60(7) 3_655 . ?
O2 Nd1 O1 101.35(7) . . ?
O3 Nd1 O1 94.44(7) 3_655 3_655 ?
O2 Nd1 O1 99.65(7) . 3_655 ?
O1 Nd1 O1 72.11(7) . 3_655 ?
O3 Nd1 O5 89.93(8) 3_655 . ?
O2 Nd1 O5 81.94(8) . . ?
O1 Nd1 O5 83.38(7) . . ?
O1 Nd1 O5 155.32(7) 3_655 . ?
O3 Nd1 O4 79.64(7) 3_655 . ?
O2 Nd1 O4 85.42(7) . . ?
O1 Nd1 O4 173.21(7) . . ?
O1 Nd1 O4 107.48(7) 3_655 . ?
O5 Nd1 O4 97.20(8) . . ?
O3 Nd1 Nd1 94.98(5) 3_655 3_655 ?
O2 Nd1 Nd1 103.02(5) . 3_655 ?
O1 Nd1 Nd1 36.28(5) . 3_655 ?
O1 Nd1 Nd1 35.84(5) 3_655 3_655 ?
O5 Nd1 Nd1 119.61(5) . 3_655 ?
O4 Nd1 Nd1 142.91(5) . 3_655 ?
C1 O1 Nd1 136.98(18) . . ?
C1 O1 Nd1 106.36(16) . 3_655 ?
Nd1 O1 Nd1 107.89(7) . 3_655 ?
C19 O2 Nd1 136.98(18) . . ?
C9 O3 Nd1 162.66(19) . 3_655 ?
C47 O4 C44 107.6(3) . . ?
C47 O4 Nd1 134.7(2) . . ?
C44 O4 Nd1 116.46(18) . . ?
C48 O5 C51 107.8(3) . . ?
C48 O5 Nd1 115.21(19) . . ?
C51 O5 Nd1 134.1(2) . . ?
C55 O6 C52 110.7(4) . . ?
C56 O7 C59 104.7(7) . . ?
O1 C1 C6 117.7(2) . . ?
O1 C1 C2 122.9(3) . . ?
C6 C1 C2 119.4(3) . . ?
C3 C2 C1 117.0(3) . . ?
C3 C2 C20 116.3(3) . . ?
C1 C2 C20 126.7(3) . . ?
C4 C3 C2 124.9(3) . . ?
C4 C3 H3 117.5 . . ?
C2 C3 H3 117.5 . . ?
C5 C4 C3 116.4(3) . . ?
C5 C4 C24 123.2(3) . . ?
C3 C4 C24 120.4(3) . . ?
C4 C5 C6 122.3(3) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 C7 118.9(3) . . ?
C1 C6 C7 121.3(3) . . ?
C6 C7 C8 111.3(2) . . ?
C6 C7 C14 111.8(2) . . ?
C8 C7 C14 113.6(2) . . ?
C6 C7 H7 106.5 . . ?
C8 C7 H7 106.5 . . ?
C14 C7 H7 106.5 . . ?
C13 C8 C9 119.8(3) . . ?
C13 C8 C7 123.0(3) . . ?
C9 C8 C7 117.2(3) . . ?
O3 C9 C10 122.2(3) . . ?
O3 C9 C8 118.8(3) . . ?
C10 C9 C8 119.0(3) . . ?
C11 C10 C9 118.1(3) . . ?
C11 C10 C28 120.1(3) . . ?
C9 C10 C28 121.8(3) . . ?
C12 C11 C10 123.6(3) . . ?
C12 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
C11 C12 C13 117.1(3) . . ?
C11 C12 C32 123.4(3) . . ?
C13 C12 C32 119.5(3) . . ?
C8 C13 C12 122.3(3) . . ?
C8 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C15 C14 C19 119.0(3) . . ?
C15 C14 C7 121.0(3) . . ?
C19 C14 C7 120.0(3) . . ?
C14 C15 C16 123.0(3) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C17 C16 C15 116.1(3) . . ?
C17 C16 C36 124.1(3) . . ?
C15 C16 C36 119.8(3) . . ?
C16 C17 C18 123.9(3) . . ?
C16 C17 H17 118.0 . . ?
C18 C17 H17 118.0 . . ?
C17 C18 C19 118.4(3) . . ?
C17 C18 C40 116.3(3) . . ?
C19 C18 C40 125.3(3) . . ?
O2 C19 C18 124.0(3) . . ?
O2 C19 C14 118.4(3) . . ?
C18 C19 C14 117.5(3) . . ?
C21 C20 C23 107.5(3) . . ?
C21 C20 C22 107.1(3) . . ?
C23 C20 C22 107.8(3) . . ?
C21 C20 C2 115.7(3) . . ?
C23 C20 C2 108.0(3) . . ?
C22 C20 C2 110.5(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 108.8(4) . . ?
C25 C24 C4 109.9(3) . . ?
C26 C24 C4 112.5(3) . . ?
C25 C24 C27 109.2(4) . . ?
C26 C24 C27 107.5(4) . . ?
C4 C24 C27 108.9(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C31 109.7(3) . . ?
C30 C28 C29 107.2(3) . . ?
C31 C28 C29 107.5(3) . . ?
C30 C28 C10 110.3(3) . . ?
C31 C28 C10 109.7(3) . . ?
C29 C28 C10 112.3(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C35 108.5(3) . . ?
C34 C32 C33 107.8(3) . . ?
C35 C32 C33 108.4(3) . . ?
C34 C32 C12 112.4(3) . . ?
C35 C32 C12 109.1(3) . . ?
C33 C32 C12 110.6(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C38 109.0(3) . . ?
C37 C36 C39 108.6(3) . . ?
C38 C36 C39 108.0(3) . . ?
C37 C36 C16 110.3(3) . . ?
C38 C36 C16 109.2(3) . . ?
C39 C36 C16 111.6(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 110.3(3) . . ?
C42 C40 C43 107.0(3) . . ?
C41 C40 C43 105.6(3) . . ?
C42 C40 C18 110.5(3) . . ?
C41 C40 C18 113.5(3) . . ?
C43 C40 C18 109.6(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O4 C44 C45 105.2(3) . . ?
O4 C44 H44A 110.7 . . ?
C45 C44 H44A 110.7 . . ?
O4 C44 H44B 110.7 . . ?
C45 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
C46 C45 C44 106.6(4) . . ?
C46 C45 H45A 110.4 . . ?
C44 C45 H45A 110.4 . . ?
C46 C45 H45B 110.4 . . ?
C44 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
C45 C46 C47 108.5(4) . . ?
C45 C46 H46A 110.0 . . ?
C47 C46 H46A 110.0 . . ?
C45 C46 H46B 110.0 . . ?
C47 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
O4 C47 C46 107.0(3) . . ?
O4 C47 H47A 110.3 . . ?
C46 C47 H47A 110.3 . . ?
O4 C47 H47B 110.3 . . ?
C46 C47 H47B 110.3 . . ?
H47A C47 H47B 108.6 . . ?
O5 C48 C49 105.9(3) . . ?
O5 C48 H48A 110.5 . . ?
C49 C48 H48A 110.5 . . ?
O5 C48 H48B 110.5 . . ?
C49 C48 H48B 110.5 . . ?
H48A C48 H48B 108.7 . . ?
C50 C49 C48 102.7(3) . . ?
C50 C49 H49A 111.2 . . ?
C48 C49 H49A 111.2 . . ?
C50 C49 H49B 111.2 . . ?
C48 C49 H49B 111.2 . . ?
H49A C49 H49B 109.1 . . ?
C51 C50 C49 105.8(3) . . ?
C51 C50 H50A 110.6 . . ?
C49 C50 H50A 110.6 . . ?
C51 C50 H50B 110.6 . . ?
C49 C50 H50B 110.6 . . ?
H50A C50 H50B 108.7 . . ?
C50 C51 O5 107.5(3) . . ?
C50 C51 H51A 110.2 . . ?
O5 C51 H51A 110.2 . . ?
C50 C51 H51B 110.2 . . ?
O5 C51 H51B 110.2 . . ?
H51A C51 H51B 108.5 . . ?
O6 C52 C53 107.2(4) . . ?
O6 C52 H52A 110.3 . . ?
C53 C52 H52A 110.3 . . ?
O6 C52 H52B 110.3 . . ?
C53 C52 H52B 110.3 . . ?
H52A C52 H52B 108.5 . . ?
C54 C53 C52 105.3(5) . . ?
C54 C53 H53A 110.7 . . ?
C52 C53 H53A 110.7 . . ?
C54 C53 H53B 110.7 . . ?
C52 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
C53 C54 C55 106.9(5) . . ?
C53 C54 H54A 110.3 . . ?
C55 C54 H54A 110.3 . . ?
C53 C54 H54B 110.3 . . ?
C55 C54 H54B 110.3 . . ?
H54A C54 H54B 108.6 . . ?
O6 C55 C54 106.4(5) . . ?
O6 C55 H55A 110.4 . . ?
C54 C55 H55A 110.4 . . ?
O6 C55 H55B 110.4 . . ?
C54 C55 H55B 110.4 . . ?
H55A C55 H55B 108.6 . . ?
C57 C56 O7 111.3(7) . . ?
C57 C56 H56A 109.4 . . ?
O7 C56 H56A 109.4 . . ?
C57 C56 H56B 109.4 . . ?
O7 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C56 C57 C58 109.2(6) . . ?
C56 C57 H57A 109.8 . . ?
C58 C57 H57A 109.8 . . ?
C56 C57 H57B 109.8 . . ?
C58 C57 H57B 109.8 . . ?
H57A C57 H57B 108.3 . . ?
C57 C58 C59 102.8(6) . . ?
C57 C58 H58A 111.2 . . ?
C59 C58 H58A 111.2 . . ?
C57 C58 H58B 111.2 . . ?
C59 C58 H58B 111.2 . . ?
H58A C58 H58B 109.1 . . ?
O7 C59 C58 100.0(6) . . ?
O7 C59 H59A 111.8 . . ?
C58 C59 H59A 111.8 . . ?
O7 C59 H59B 111.8 . . ?
C58 C59 H59B 111.8 . . ?
H59A C59 H59B 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
O3 Nd1 O1 C1 125.3(3) 3_655 . . . ?
O2 Nd1 O1 C1 -44.6(3) . . . . ?
O1 Nd1 O1 C1 -141.2(3) 3_655 . . . ?
O5 Nd1 O1 C1 35.8(3) . . . . ?
O4 Nd1 O1 C1 131.1(6) . . . . ?
Nd1 Nd1 O1 C1 -141.2(3) 3_655 . . . ?
O3 Nd1 O1 Nd1 -93.51(8) 3_655 . . 3_655 ?
O2 Nd1 O1 Nd1 96.60(9) . . . 3_655 ?
O1 Nd1 O1 Nd1 0.0 3_655 . . 3_655 ?
O5 Nd1 O1 Nd1 176.98(9) . . . 3_655 ?
O4 Nd1 O1 Nd1 -87.7(6) . . . 3_655 ?
O3 Nd1 O2 C19 -99.7(3) 3_655 . . . ?
O1 Nd1 O2 C19 45.8(3) . . . . ?
O1 Nd1 O2 C19 119.3(3) 3_655 . . . ?
O5 Nd1 O2 C19 -35.7(3) . . . . ?
O4 Nd1 O2 C19 -133.7(3) . . . . ?
Nd1 Nd1 O2 C19 82.9(3) 3_655 . . . ?
O3 Nd1 O4 C47 -116.7(3) 3_655 . . . ?
O2 Nd1 O4 C47 53.2(3) . . . . ?
O1 Nd1 O4 C47 -122.6(6) . . . . ?
O1 Nd1 O4 C47 151.9(3) 3_655 . . . ?
O5 Nd1 O4 C47 -28.1(3) . . . . ?
Nd1 Nd1 O4 C47 158.8(3) 3_655 . . . ?
O3 Nd1 O4 C44 48.9(2) 3_655 . . . ?
O2 Nd1 O4 C44 -141.2(2) . . . . ?
O1 Nd1 O4 C44 43.0(7) . . . . ?
O1 Nd1 O4 C44 -42.5(2) 3_655 . . . ?
O5 Nd1 O4 C44 137.5(2) . . . . ?
Nd1 Nd1 O4 C44 -35.6(3) 3_655 . . . ?
O3 Nd1 O5 C48 102.3(2) 3_655 . . . ?
O2 Nd1 O5 C48 -61.6(2) . . . . ?
O1 Nd1 O5 C48 -164.1(2) . . . . ?
O1 Nd1 O5 C48 -157.2(2) 3_655 . . . ?
O4 Nd1 O5 C48 22.7(2) . . . . ?
Nd1 Nd1 O5 C48 -162.0(2) 3_655 . . . ?
O3 Nd1 O5 C51 -99.9(4) 3_655 . . . ?
O2 Nd1 O5 C51 96.2(4) . . . . ?
O1 Nd1 O5 C51 -6.3(4) . . . . ?
O1 Nd1 O5 C51 0.6(4) 3_655 . . . ?
O4 Nd1 O5 C51 -179.4(4) . . . . ?
Nd1 Nd1 O5 C51 -4.2(4) 3_655 . . . ?
Nd1 O1 C1 C6 61.4(4) . . . . ?
Nd1 O1 C1 C6 -80.2(3) 3_655 . . . ?
Nd1 O1 C1 C2 -120.2(3) . . . . ?
Nd1 O1 C1 C2 98.2(3) 3_655 . . . ?
O1 C1 C2 C3 -178.1(3) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
O1 C1 C2 C20 0.4(5) . . . . ?
C6 C1 C2 C20 178.7(3) . . . . ?
C1 C2 C3 C4 2.1(5) . . . . ?
C20 C2 C3 C4 -176.6(3) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C2 C3 C4 C24 179.5(3) . . . . ?
C3 C4 C5 C6 -2.6(5) . . . . ?
C24 C4 C5 C6 176.9(3) . . . . ?
C4 C5 C6 C1 4.9(5) . . . . ?
C4 C5 C6 C7 -172.1(3) . . . . ?
O1 C1 C6 C5 174.8(3) . . . . ?
C2 C1 C6 C5 -3.6(4) . . . . ?
O1 C1 C6 C7 -8.2(4) . . . . ?
C2 C1 C6 C7 173.3(3) . . . . ?
C5 C6 C7 C8 -51.5(4) . . . . ?
C1 C6 C7 C8 131.5(3) . . . . ?
C5 C6 C7 C14 76.8(3) . . . . ?
C1 C6 C7 C14 -100.2(3) . . . . ?
C6 C7 C8 C13 100.4(3) . . . . ?
C14 C7 C8 C13 -26.9(4) . . . . ?
C6 C7 C8 C9 -77.6(3) . . . . ?
C14 C7 C8 C9 155.1(3) . . . . ?
Nd1 O3 C9 C10 -156.7(5) 3_655 . . . ?
Nd1 O3 C9 C8 24.1(8) 3_655 . . . ?
C13 C8 C9 O3 -176.8(3) . . . . ?
C7 C8 C9 O3 1.3(4) . . . . ?
C13 C8 C9 C10 4.0(4) . . . . ?
C7 C8 C9 C10 -177.9(3) . . . . ?
O3 C9 C10 C11 176.5(3) . . . . ?
C8 C9 C10 C11 -4.3(4) . . . . ?
O3 C9 C10 C28 -4.0(4) . . . . ?
C8 C9 C10 C28 175.2(3) . . . . ?
C9 C10 C11 C12 1.6(5) . . . . ?
C28 C10 C11 C12 -177.9(3) . . . . ?
C10 C11 C12 C13 1.5(5) . . . . ?
C10 C11 C12 C32 -176.6(3) . . . . ?
C9 C8 C13 C12 -0.9(4) . . . . ?
C7 C8 C13 C12 -178.8(3) . . . . ?
C11 C12 C13 C8 -1.9(5) . . . . ?
C32 C12 C13 C8 176.3(3) . . . . ?
C6 C7 C14 C15 -55.6(4) . . . . ?
C8 C7 C14 C15 71.4(3) . . . . ?
C6 C7 C14 C19 127.7(3) . . . . ?
C8 C7 C14 C19 -105.3(3) . . . . ?
C19 C14 C15 C16 6.2(5) . . . . ?
C7 C14 C15 C16 -170.5(3) . . . . ?
C14 C15 C16 C17 4.9(5) . . . . ?
C14 C15 C16 C36 -176.0(3) . . . . ?
C15 C16 C17 C18 -6.3(5) . . . . ?
C36 C16 C17 C18 174.7(3) . . . . ?
C16 C17 C18 C19 -3.5(5) . . . . ?
C16 C17 C18 C40 177.7(3) . . . . ?
Nd1 O2 C19 C18 129.0(3) . . . . ?
Nd1 O2 C19 C14 -48.4(4) . . . . ?
C17 C18 C19 O2 -162.9(3) . . . . ?
C40 C18 C19 O2 15.8(5) . . . . ?
C17 C18 C19 C14 14.6(4) . . . . ?
C40 C18 C19 C14 -166.8(3) . . . . ?
C15 C14 C19 O2 161.7(3) . . . . ?
C7 C14 C19 O2 -21.5(4) . . . . ?
C15 C14 C19 C18 -15.9(4) . . . . ?
C7 C14 C19 C18 160.9(3) . . . . ?
C3 C2 C20 C21 -169.9(3) . . . . ?
C1 C2 C20 C21 11.6(5) . . . . ?
C3 C2 C20 C23 69.6(4) . . . . ?
C1 C2 C20 C23 -108.9(4) . . . . ?
C3 C2 C20 C22 -48.0(4) . . . . ?
C1 C2 C20 C22 133.5(3) . . . . ?
C5 C4 C24 C25 117.3(4) . . . . ?
C3 C4 C24 C25 -63.2(5) . . . . ?
C5 C4 C24 C26 -4.1(5) . . . . ?
C3 C4 C24 C26 175.4(4) . . . . ?
C5 C4 C24 C27 -123.2(4) . . . . ?
C3 C4 C24 C27 56.3(5) . . . . ?
C11 C10 C28 C30 -118.1(3) . . . . ?
C9 C10 C28 C30 62.4(4) . . . . ?
C11 C10 C28 C31 120.9(3) . . . . ?
C9 C10 C28 C31 -58.6(4) . . . . ?
C11 C10 C28 C29 1.4(4) . . . . ?
C9 C10 C28 C29 -178.0(3) . . . . ?
C11 C12 C32 C34 -9.7(5) . . . . ?
C13 C12 C32 C34 172.2(3) . . . . ?
C11 C12 C32 C35 110.6(4) . . . . ?
C13 C12 C32 C35 -67.4(4) . . . . ?
C11 C12 C32 C33 -130.2(3) . . . . ?
C13 C12 C32 C33 51.8(4) . . . . ?
C17 C16 C36 C37 119.8(4) . . . . ?
C15 C16 C36 C37 -59.2(4) . . . . ?
C17 C16 C36 C38 -120.5(4) . . . . ?
C15 C16 C36 C38 60.6(4) . . . . ?
C17 C16 C36 C39 -1.1(5) . . . . ?
C15 C16 C36 C39 180.0(3) . . . . ?
C17 C18 C40 C42 73.2(4) . . . . ?
C19 C18 C40 C42 -105.5(4) . . . . ?
C17 C18 C40 C41 -162.3(3) . . . . ?
C19 C18 C40 C41 19.0(5) . . . . ?
C17 C18 C40 C43 -44.5(4) . . . . ?
C19 C18 C40 C43 136.8(3) . . . . ?
C47 O4 C44 C45 -16.0(4) . . . . ?
Nd1 O4 C44 C45 174.7(3) . . . . ?
O4 C44 C45 C46 22.6(6) . . . . ?
C44 C45 C46 C47 -20.5(7) . . . . ?
C44 O4 C47 C46 4.0(5) . . . . ?
Nd1 O4 C47 C46 170.5(3) . . . . ?
C45 C46 C47 O4 10.6(7) . . . . ?
C51 O5 C48 C49 -16.8(4) . . . . ?
Nd1 O5 C48 C49 146.7(2) . . . . ?
O5 C48 C49 C50 29.5(4) . . . . ?
C48 C49 C50 C51 -31.5(5) . . . . ?
C49 C50 C51 O5 22.1(5) . . . . ?
C48 O5 C51 C50 -3.2(5) . . . . ?
Nd1 O5 C51 C50 -162.2(3) . . . . ?
C55 O6 C52 C53 9.9(6) . . . . ?
O6 C52 C53 C54 -17.5(7) . . . . ?
C52 C53 C54 C55 18.3(8) . . . . ?
C52 O6 C55 C54 1.6(7) . . . . ?
C53 C54 C55 O6 -12.8(9) . . . . ?
C59 O7 C56 C57 16.7(10) . . . . ?
O7 C56 C57 C58 6.2(10) . . . . ?
C56 C57 C58 C59 -25.6(9) . . . . ?
C56 O7 C59 C58 -30.3(8) . . . . ?
C57 C58 C59 O7 33.5(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.086
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_abs
_database_code_depnum_ccdc_archive 'CCDC 969247'
_audit_update_record             
;
2013-10-29 deposited with the CCDC.
2015-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C98 H146 Gd2 O9'
_chemical_formula_sum            'C98 H146 Gd2 O9'
_chemical_formula_weight         1782.65

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'
Gd Gd -0.1653 3.9035 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   50.4714(11)
_cell_length_b                   17.9307(5)
_cell_length_c                   29.1703(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.425(3)
_cell_angle_gamma                90.00
_cell_volume                     24402.6(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    22767
_cell_measurement_theta_min      3.0294
_cell_measurement_theta_max      29.5014

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.970
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7472
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7161
_exptl_absorpt_correction_T_max  0.7597
_exptl_absorpt_process_details   
;
CrysAlis PRO (Agilent Technologies, 2011) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47029
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.35
_reflns_number_total             22273
_reflns_number_gt                17846
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  '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)+(0.0948P)²+85.7013P] 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         22273
_refine_ls_number_parameters     1026
_refine_ls_number_restraints     2472
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1582
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.003
_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 0.363465(5) 0.916478(13) 0.402865(8) 0.02048(8) Uani 1 1 d . . .
Gd2 Gd 0.356229(5) 0.881495(13) 0.523349(8) 0.02319(9) Uani 1 1 d . . .
O2 O 0.34039(6) 0.84295(18) 0.44174(11) 0.0207(7) Uani 1 1 d . . .
O5 O 0.37939(7) 0.95626(18) 0.48687(11) 0.0213(7) Uani 1 1 d . . .
O6 O 0.33184(7) 0.98876(18) 0.35681(11) 0.0234(7) Uani 1 1 d . . .
O1 O 0.36058(7) 0.81567(18) 0.35998(12) 0.0250(7) Uani 1 1 d . . .
O4 O 0.31912(7) 0.95797(19) 0.50662(12) 0.0261(7) Uani 1 1 d . . .
O3 O 0.39358(7) 0.80614(19) 0.55029(12) 0.0285(8) Uani 1 1 d . . .
O7 O 0.39900(8) 0.9718(2) 0.37595(14) 0.0330(8) Uani 1 1 d . . .
O8 O 0.33327(9) 0.7765(2) 0.54696(15) 0.0426(10) Uani 1 1 d . A .
C50 C 0.33272(10) 1.0587(3) 0.44214(16) 0.0205(9) Uani 1 1 d U . .
H50 H 0.3314 1.0030 0.4409 0.025 Uiso 1 1 calc R . .
O9 O 0.37569(9) 0.9584(2) 0.59927(13) 0.0416(10) Uani 1 1 d . B .
C62 C 0.29583(11) 1.1490(3) 0.38319(18) 0.0259(9) Uani 1 1 d U . .
H62 H 0.2947 1.1737 0.4111 0.031 Uiso 1 1 calc R . .
C49 C 0.32342(11) 1.0837(3) 0.48394(17) 0.0255(9) Uani 1 1 d U . .
C57 C 0.31346(10) 1.0869(3) 0.39044(17) 0.0212(9) Uani 1 1 d U . .
C56 C 0.38650(10) 1.0282(3) 0.47992(17) 0.0237(9) Uani 1 1 d U . .
C1 C 0.38521(11) 0.7809(3) 0.36726(19) 0.0276(9) Uani 1 1 d U . .
C58 C 0.31459(10) 1.0486(3) 0.34886(16) 0.0203(9) Uani 1 1 d U . .
C6 C 0.40396(11) 0.7623(3) 0.41663(19) 0.0267(9) Uani 1 1 d U . .
C59 C 0.29786(11) 1.0731(3) 0.30057(17) 0.0232(9) Uani 1 1 d U . .
C51 C 0.36403(11) 1.0782(3) 0.45438(17) 0.0234(9) Uani 1 1 d U . .
C60 C 0.28154(11) 1.1377(3) 0.29576(18) 0.0277(10) Uani 1 1 d U . .
H60 H 0.2711 1.1564 0.2634 0.033 Uiso 1 1 calc R . .
C45 C 0.29849(12) 1.0569(3) 0.53876(18) 0.0335(11) Uani 1 1 d U . .
C19 C 0.40992(11) 0.7473(3) 0.55046(19) 0.0295(10) Uani 1 1 d U . .
C44 C 0.31342(11) 1.0306(3) 0.50957(17) 0.0283(10) Uani 1 1 d U . .
C48 C 0.32451(12) 1.1589(3) 0.49678(18) 0.0322(10) Uani 1 1 d U . .
H48 H 0.3334 1.1932 0.4823 0.039 Uiso 1 1 calc R . .
C75 C 0.29754(11) 1.0311(3) 0.25438(17) 0.0276(10) Uani 1 1 d U . .
C14 C 0.41032(11) 0.7205(3) 0.50542(19) 0.0285(10) Uani 1 1 d U . .
C13 C 0.33690(11) 0.7686(3) 0.42950(19) 0.0271(9) Uani 1 1 d U . .
C61 C 0.27977(11) 1.1758(3) 0.33558(18) 0.0295(10) Uani 1 1 d U . .
C77 C 0.32793(12) 1.0310(3) 0.25321(19) 0.0340(12) Uani 1 1 d U . .
H77A H 0.3348 1.0824 0.2549 0.051 Uiso 1 1 calc R . .
H77B H 0.3273 1.0077 0.2224 0.051 Uiso 1 1 calc R . .
H77C H 0.3410 1.0027 0.2816 0.051 Uiso 1 1 calc R . .
C52 C 0.37082(12) 1.1492(3) 0.4431(2) 0.0314(10) Uani 1 1 d U . .
H52 H 0.3557 1.1815 0.4241 0.038 Uiso 1 1 calc R . .
C15 C 0.42497(12) 0.6550(3) 0.5045(2) 0.0350(10) Uani 1 1 d U . .
H15 H 0.4243 0.6367 0.4736 0.042 Uiso 1 1 calc R . .
C5 C 0.43269(11) 0.7494(3) 0.4257(2) 0.0347(10) Uani 1 1 d U . .
H5 H 0.4459 0.7438 0.4590 0.042 Uiso 1 1 calc R . .
C2 C 0.39414(12) 0.7642(3) 0.3274(2) 0.0340(11) Uani 1 1 d U . .
C55 C 0.41547(11) 1.0511(3) 0.49540(19) 0.0291(10) Uani 1 1 d U . .
C87 C 0.39705(13) 1.0499(3) 0.3603(2) 0.0387(11) Uani 1 1 d U . .
H87A H 0.4100 1.0819 0.3872 0.046 Uiso 1 1 calc R . .
H87B H 0.3772 1.0688 0.3500 0.046 Uiso 1 1 calc R . .
C28 C 0.28196(11) 0.7828(3) 0.3903(2) 0.0319(11) Uani 1 1 d U . .
C76 C 0.28743(13) 0.9513(3) 0.2544(2) 0.0390(13) Uani 1 1 d U . .
H76A H 0.3001 0.9259 0.2846 0.059 Uiso 1 1 calc R . .
H76B H 0.2879 0.9250 0.2253 0.059 Uiso 1 1 calc R . .
H76C H 0.2678 0.9514 0.2534 0.059 Uiso 1 1 calc R . .
C16 C 0.44045(13) 0.6157(3) 0.5472(2) 0.0420(12) Uani 1 1 d U . .
C7 C 0.39170(11) 0.7597(3) 0.45757(19) 0.0271(9) Uani 1 1 d U . .
H1 H 0.3895 0.8125 0.4665 0.032 Uiso 1 1 calc R . .
C83 C 0.44127(11) 1.0004(3) 0.5252(2) 0.0344(12) Uani 1 1 d U . .
C54 C 0.42038(12) 1.1244(3) 0.4848(2) 0.0382(11) Uani 1 1 d U . .
H54 H 0.4397 1.1413 0.4963 0.046 Uiso 1 1 calc R . .
C30 C 0.28287(13) 0.8405(3) 0.3526(2) 0.0424(13) Uani 1 1 d U . .
H30A H 0.2962 0.8804 0.3697 0.064 Uiso 1 1 calc R . .
H30B H 0.2637 0.8615 0.3354 0.064 Uiso 1 1 calc R . .
H30C H 0.2893 0.8167 0.3283 0.064 Uiso 1 1 calc R . .
C8 C 0.36154(11) 0.7251(3) 0.43781(19) 0.0271(9) Uani 1 1 d U . .
C12 C 0.30944(11) 0.7359(3) 0.4074(2) 0.0324(10) Uani 1 1 d U . .
C47 C 0.31314(13) 1.1851(3) 0.52991(19) 0.0378(12) Uani 1 1 d U . .
C3 C 0.42277(12) 0.7471(3) 0.3392(2) 0.0391(11) Uani 1 1 d U . .
H3 H 0.4289 0.7366 0.3129 0.047 Uiso 1 1 calc R . .
C10 C 0.33257(14) 0.6151(3) 0.4080(3) 0.0478(13) Uani 1 1 d U . .
C53 C 0.39875(12) 1.1747(3) 0.4584(2) 0.0384(11) Uani 1 1 d U . .
C65 C 0.30471(14) 0.9560(4) 0.6016(2) 0.0445(14) Uani 1 1 d U . .
H65A H 0.3163 0.9274 0.5874 0.067 Uiso 1 1 calc R . .
H65B H 0.2947 0.9216 0.6155 0.067 Uiso 1 1 calc R . .
H65C H 0.3172 0.9887 0.6278 0.067 Uiso 1 1 calc R . .
C17 C 0.44174(13) 0.6455(3) 0.5921(2) 0.0425(12) Uani 1 1 d U . .
H17 H 0.4529 0.6202 0.6219 0.051 Uiso 1 1 calc R . .
C46 C 0.29923(13) 1.1342(3) 0.5482(2) 0.0407(12) Uani 1 1 d U . .
H46 H 0.2896 1.1521 0.5684 0.049 Uiso 1 1 calc R . .
C78 C 0.27735(13) 1.0683(3) 0.20598(19) 0.0386(13) Uani 1 1 d U . .
H78A H 0.2579 1.0709 0.2059 0.058 Uiso 1 1 calc R . .
H78B H 0.2771 1.0389 0.1775 0.058 Uiso 1 1 calc R . .
H78C H 0.2842 1.1188 0.2038 0.058 Uiso 1 1 calc R . .
C29 C 0.27768(13) 0.8205(4) 0.4332(2) 0.0473(14) Uani 1 1 d U . .
H29A H 0.2938 0.8544 0.4497 0.071 Uiso 1 1 calc R . .
H29B H 0.2768 0.7828 0.4568 0.071 Uiso 1 1 calc R . .
H29C H 0.2597 0.8490 0.4209 0.071 Uiso 1 1 calc R . .
C63 C 0.28265(12) 1.0034(3) 0.56070(19) 0.0368(12) Uani 1 1 d U . .
C11 C 0.30816(12) 0.6602(3) 0.3976(2) 0.0420(12) Uani 1 1 d U . .
H11 H 0.2898 0.6375 0.3831 0.050 Uiso 1 1 calc R . .
C4 C 0.44276(12) 0.7444(4) 0.3871(2) 0.0403(12) Uani 1 1 d U . .
C86 C 0.43857(13) 0.9207(3) 0.5042(3) 0.0454(14) Uani 1 1 d U . .
H86A H 0.4242 0.8931 0.5124 0.068 Uiso 1 1 calc R . .
H86B H 0.4571 0.8954 0.5188 0.068 Uiso 1 1 calc R . .
H86C H 0.4327 0.9230 0.4681 0.068 Uiso 1 1 calc R . .
C91 C 0.34080(14) 0.6978(4) 0.5409(3) 0.0466(13) Uani 1 1 d U . .
H91A H 0.3558 0.6790 0.5719 0.056 Uiso 0.577(12) 1 calc PR A 1
H91B H 0.3479 0.6935 0.5137 0.056 Uiso 0.577(12) 1 calc PR A 1
H91C H 0.3617 0.6895 0.5575 0.056 Uiso 0.423(12) 1 calc PR A 2
H91D H 0.3347 0.6847 0.5054 0.056 Uiso 0.423(12) 1 calc PR A 2
C9 C 0.35871(12) 0.6486(3) 0.4270(2) 0.0370(11) Uani 1 1 d U . .
H9 H 0.3754 0.6195 0.4331 0.044 Uiso 1 1 calc R . .
C18 C 0.42751(12) 0.7106(3) 0.5958(2) 0.0373(11) Uani 1 1 d U . .
C20 C 0.37174(13) 0.7650(4) 0.2735(2) 0.0414(13) Uani 1 1 d U . .
C23 C 0.38488(17) 0.7367(5) 0.2370(2) 0.065(2) Uani 1 1 d U . .
H23A H 0.3996 0.7718 0.2364 0.098 Uiso 1 1 calc R . .
H23B H 0.3698 0.7328 0.2038 0.098 Uiso 1 1 calc R . .
H23C H 0.3935 0.6876 0.2477 0.098 Uiso 1 1 calc R . .
C22 C 0.35974(16) 0.8430(4) 0.2564(2) 0.0530(16) Uani 1 1 d U . .
H22A H 0.3502 0.8616 0.2777 0.079 Uiso 1 1 calc R . .
H22B H 0.3459 0.8406 0.2220 0.079 Uiso 1 1 calc R . .
H22C H 0.3754 0.8767 0.2585 0.079 Uiso 1 1 calc R . .
C31 C 0.25516(12) 0.7340(4) 0.3639(3) 0.0483(15) Uani 1 1 d U . .
H31A H 0.2384 0.7662 0.3482 0.072 Uiso 1 1 calc R . .
H31B H 0.2519 0.7016 0.3882 0.072 Uiso 1 1 calc R . .
H31C H 0.2582 0.7033 0.3385 0.072 Uiso 1 1 calc R . .
C90 C 0.42501(14) 0.9425(4) 0.3713(3) 0.0494(12) Uani 1 1 d U . .
H90A H 0.4231 0.8883 0.3643 0.059 Uiso 1 1 calc R . .
H90B H 0.4419 0.9509 0.4023 0.059 Uiso 1 1 calc R . .
C64 C 0.26252(13) 0.9551(4) 0.5201(2) 0.0496(15) Uani 1 1 d U . .
H64A H 0.2477 0.9862 0.4962 0.074 Uiso 1 1 calc R . .
H64B H 0.2535 0.9184 0.5344 0.074 Uiso 1 1 calc R . .
H64C H 0.2733 0.9291 0.5031 0.074 Uiso 1 1 calc R . .
C72 C 0.26209(13) 1.2482(3) 0.3280(2) 0.0440(14) Uani 1 1 d U . .
C67 C 0.31525(16) 1.2676(4) 0.5455(2) 0.0493(15) Uani 1 1 d U . .
C21 C 0.34726(15) 0.7122(4) 0.2701(2) 0.0541(17) Uani 1 1 d U . .
H21A H 0.3550 0.6625 0.2814 0.081 Uiso 1 1 calc R . .
H21B H 0.3336 0.7094 0.2356 0.081 Uiso 1 1 calc R . .
H21C H 0.3375 0.7310 0.2911 0.081 Uiso 1 1 calc R . .
C98 C 0.37785(16) 1.0394(4) 0.5987(2) 0.0520(14) Uani 1 1 d U . .
H98A H 0.3585 1.0623 0.5866 0.062 Uiso 0.581(12) 1 calc PR B 1
H98B H 0.3877 1.0552 0.5768 0.062 Uiso 0.581(12) 1 calc PR B 1
H98C H 0.3971 1.0537 0.6002 0.062 Uiso 0.419(12) 1 calc PR B 2
H98D H 0.3635 1.0591 0.5674 0.062 Uiso 0.419(12) 1 calc PR B 2
C42 C 0.44311(15) 0.8211(4) 0.6524(2) 0.0553(17) Uani 1 1 d U . .
H42A H 0.4629 0.8195 0.6541 0.083 Uiso 1 1 calc R . .
H42B H 0.4429 0.8434 0.6829 0.083 Uiso 1 1 calc R . .
H42C H 0.4313 0.8513 0.6239 0.083 Uiso 1 1 calc R . .
C95 C 0.38235(17) 0.9353(4) 0.6504(2) 0.0571(16) Uani 1 1 d U . .
H95A H 0.3999 0.9045 0.6625 0.068 Uiso 1 1 calc R B .
H95B H 0.3664 0.9058 0.6529 0.068 Uiso 1 1 calc R . .
C40 C 0.43120(14) 0.7428(4) 0.6468(2) 0.0478(14) Uani 1 1 d U . .
C66 C 0.26432(15) 1.0453(4) 0.5843(2) 0.0534(17) Uani 1 1 d U . .
H66A H 0.2769 1.0743 0.6128 0.080 Uiso 1 1 calc R . .
H66B H 0.2534 1.0093 0.5954 0.080 Uiso 1 1 calc R . .
H66C H 0.2511 1.0791 0.5598 0.080 Uiso 1 1 calc R . .
C36 C 0.45603(15) 0.5429(4) 0.5456(3) 0.0532(15) Uani 1 1 d U . .
C24 C 0.47488(14) 0.7353(4) 0.3983(3) 0.0548(15) Uani 1 1 d U . .
C43 C 0.40216(16) 0.7403(5) 0.6539(3) 0.0591(17) Uani 1 1 d U . .
H43A H 0.3876 0.7673 0.6266 0.089 Uiso 1 1 calc R . .
H43B H 0.4044 0.7638 0.6855 0.089 Uiso 1 1 calc R . .
H43C H 0.3962 0.6883 0.6539 0.089 Uiso 1 1 calc R . .
C79 C 0.40496(14) 1.2542(3) 0.4455(3) 0.0547(15) Uani 1 1 d U . .
C94 C 0.30975(16) 0.7760(4) 0.5648(3) 0.0554(15) Uani 1 1 d U . .
H94A H 0.2943 0.8103 0.5448 0.067 Uiso 1 1 calc R A .
H94B H 0.3167 0.7915 0.6000 0.067 Uiso 1 1 calc R . .
C88 C 0.40641(16) 1.0468(4) 0.3169(3) 0.0570(16) Uani 1 1 d U . .
H88A H 0.4153 1.0945 0.3133 0.068 Uiso 1 1 calc R . .
H88B H 0.3899 1.0363 0.2857 0.068 Uiso 1 1 calc R . .
C85 C 0.44258(16) 0.9947(5) 0.5780(3) 0.0648(19) Uani 1 1 d U . .
H85A H 0.4419 1.0448 0.5909 0.097 Uiso 1 1 calc R . .
H85B H 0.4605 0.9700 0.5989 0.097 Uiso 1 1 calc R . .
H85C H 0.4262 0.9655 0.5783 0.097 Uiso 1 1 calc R . .
C89 C 0.42822(16) 0.9833(4) 0.3297(3) 0.0611(16) Uani 1 1 d U . .
H89A H 0.4243 0.9499 0.3008 0.073 Uiso 1 1 calc R . .
H89B H 0.4479 1.0033 0.3397 0.073 Uiso 1 1 calc R . .
C84 C 0.46942(14) 1.0325(4) 0.5268(3) 0.065(2) Uani 1 1 d U . .
H84A H 0.4674 1.0476 0.4934 0.098 Uiso 1 1 calc R . .
H84B H 0.4845 0.9946 0.5393 0.098 Uiso 1 1 calc R . .
H84C H 0.4746 1.0759 0.5489 0.098 Uiso 1 1 calc R . .
C41 C 0.45195(18) 0.6953(5) 0.6895(2) 0.068(2) Uani 1 1 d U . .
H41A H 0.4452 0.6436 0.6858 0.103 Uiso 1 1 calc R . .
H41B H 0.4528 0.7152 0.7213 0.103 Uiso 1 1 calc R . .
H41C H 0.4711 0.6970 0.6884 0.103 Uiso 1 1 calc R . .
C93 C 0.29907(17) 0.6962(5) 0.5588(3) 0.0679(18) Uani 1 1 d U A .
H93A H 0.3044 0.6727 0.5918 0.081 Uiso 0.577(12) 1 calc PR A 1
H93B H 0.2779 0.6955 0.5421 0.081 Uiso 0.577(12) 1 calc PR A 1
H93C H 0.2915 0.6831 0.5844 0.081 Uiso 0.423(12) 1 calc PR A 2
H93D H 0.2839 0.6880 0.5256 0.081 Uiso 0.423(12) 1 calc PR A 2
C32 C 0.32949(16) 0.5308(4) 0.3957(4) 0.0671(18) Uani 1 1 d U . .
C96 C 0.3867(2) 1.0059(5) 0.6806(3) 0.074(2) Uani 1 1 d U B .
H96A H 0.3689 1.0205 0.6848 0.088 Uiso 0.581(12) 1 calc PR B 1
H96B H 0.4021 0.9992 0.7138 0.088 Uiso 0.581(12) 1 calc PR B 1
H96C H 0.4073 1.0149 0.7001 0.088 Uiso 0.419(12) 1 calc PR B 2
H96D H 0.3765 1.0035 0.7035 0.088 Uiso 0.419(12) 1 calc PR B 2
C70 C 0.3309(2) 1.3160(5) 0.5211(3) 0.089(3) Uani 1 1 d U . .
H70A H 0.3514 1.3044 0.5354 0.133 Uiso 1 1 calc R . .
H70B H 0.3280 1.3687 0.5270 0.133 Uiso 1 1 calc R . .
H70C H 0.3233 1.3062 0.4854 0.133 Uiso 1 1 calc R . .
C68 C 0.3269(2) 1.2755(5) 0.6001(3) 0.090(3) Uani 1 1 d U . .
H68A H 0.3163 1.2428 0.6140 0.135 Uiso 1 1 calc R . .
H68B H 0.3249 1.3274 0.6089 0.135 Uiso 1 1 calc R . .
H68C H 0.3472 1.2616 0.6137 0.135 Uiso 1 1 calc R . .
C73 C 0.23520(18) 1.2428(5) 0.2854(3) 0.091(3) Uani 1 1 d DU . .
H73A H 0.2373 1.2657 0.2565 0.137 Uiso 1 1 calc R . .
H73B H 0.2202 1.2690 0.2927 0.137 Uiso 1 1 calc R . .
H73C H 0.2299 1.1903 0.2784 0.137 Uiso 1 1 calc R . .
C74 C 0.2769(2) 1.3068(5) 0.2995(4) 0.094(3) Uani 1 1 d DU . .
H74A H 0.2952 1.3255 0.3236 0.141 Uiso 1 1 calc R . .
H74B H 0.2639 1.3487 0.2854 0.141 Uiso 1 1 calc R . .
H74C H 0.2803 1.2802 0.2729 0.141 Uiso 1 1 calc R . .
C39 C 0.4862(2) 0.5459(6) 0.5745(4) 0.112(3) Uani 1 1 d U . .
H39A H 0.4960 0.5703 0.5552 0.169 Uiso 1 1 calc R . .
H39B H 0.4937 0.4951 0.5830 0.169 Uiso 1 1 calc R . .
H39C H 0.4897 0.5743 0.6049 0.169 Uiso 1 1 calc R . .
C69 C 0.2840(2) 1.3032(5) 0.5256(4) 0.088(3) Uani 1 1 d U . .
H69A H 0.2754 1.2991 0.4894 0.132 Uiso 1 1 calc R . .
H69B H 0.2853 1.3559 0.5352 0.132 Uiso 1 1 calc R . .
H69C H 0.2721 1.2765 0.5399 0.132 Uiso 1 1 calc R . .
C37 C 0.4478(2) 0.5098(5) 0.4966(4) 0.110(3) Uani 1 1 d U . .
H37A H 0.4273 0.4982 0.4834 0.165 Uiso 1 1 calc R . .
H37B H 0.4588 0.4639 0.4989 0.165 Uiso 1 1 calc R . .
H37C H 0.4518 0.5451 0.4744 0.165 Uiso 1 1 calc R . .
C71 C 0.2676(2) 1.2916(6) 0.3694(4) 0.123(4) Uani 1 1 d DU . .
H71A H 0.2514 1.2887 0.3799 0.184 Uiso 1 1 calc R . .
H71B H 0.2704 1.3434 0.3616 0.184 Uiso 1 1 calc R . .
H71C H 0.2850 1.2735 0.3961 0.184 Uiso 1 1 calc R . .
C82 C 0.43506(19) 1.2702(5) 0.4560(4) 0.097(3) Uani 1 1 d DU . .
H82A H 0.4456 1.2731 0.4920 0.145 Uiso 1 1 calc R . .
H82B H 0.4366 1.3179 0.4408 0.145 Uiso 1 1 calc R . .
H82C H 0.4432 1.2304 0.4424 0.145 Uiso 1 1 calc R . .
C38 C 0.4443(2) 0.4786(6) 0.5717(4) 0.105(3) Uani 1 1 d U . .
H38A H 0.4485 0.4923 0.6063 0.157 Uiso 1 1 calc R . .
H38B H 0.4538 0.4312 0.5706 0.157 Uiso 1 1 calc R . .
H38C H 0.4236 0.4731 0.5541 0.157 Uiso 1 1 calc R . .
C81 C 0.3888(2) 1.3104(5) 0.4599(5) 0.111(3) Uani 1 1 d DU . .
H81A H 0.3683 1.2999 0.4436 0.166 Uiso 1 1 calc R . .
H81B H 0.3929 1.3598 0.4498 0.166 Uiso 1 1 calc R . .
H81C H 0.3944 1.3093 0.4959 0.166 Uiso 1 1 calc R . .
C92 C 0.3122(3) 0.6529(7) 0.5283(6) 0.0558(19) Uani 0.577(12) 1 d PU A 1
H92A H 0.3001 0.6548 0.4925 0.067 Uiso 0.577(12) 1 calc PR A 1
H92B H 0.3159 0.6003 0.5392 0.067 Uiso 0.577(12) 1 calc PR A 1
C25 C 0.4809(2) 0.6834(7) 0.3642(4) 0.109(3) Uani 1 1 d DU . .
H25A H 0.4691 0.6386 0.3597 0.164 Uiso 1 1 calc R . .
H25B H 0.5012 0.6693 0.3782 0.164 Uiso 1 1 calc R . .
H25C H 0.4765 0.7078 0.3321 0.164 Uiso 1 1 calc R . .
C97 C 0.3949(3) 1.0628(8) 0.6517(4) 0.061(2) Uani 0.581(12) 1 d PU B 1
H97A H 0.4158 1.0614 0.6591 0.073 Uiso 0.581(12) 1 calc PR B 1
H97B H 0.3895 1.1135 0.6583 0.073 Uiso 0.581(12) 1 calc PR B 1
C27 C 0.4840(2) 0.8101(7) 0.3769(5) 0.120(3) Uani 1 1 d DU . .
H27A H 0.4696 0.8214 0.3440 0.180 Uiso 1 1 calc R . .
H27B H 0.5026 0.8023 0.3744 0.180 Uiso 1 1 calc R . .
H27C H 0.4854 0.8519 0.3994 0.180 Uiso 1 1 calc R . .
C80 C 0.3928(3) 1.2604(6) 0.3870(4) 0.119(3) Uani 1 1 d DU . .
H80A H 0.4052 1.2324 0.3742 0.179 Uiso 1 1 calc R . .
H80B H 0.3923 1.3129 0.3773 0.179 Uiso 1 1 calc R . .
H80C H 0.3734 1.2397 0.3731 0.179 Uiso 1 1 calc R . .
C26 C 0.4870(2) 0.6748(7) 0.4393(5) 0.120(3) Uani 1 1 d DU . .
H26A H 0.4874 0.6943 0.4709 0.180 Uiso 1 1 calc R . .
H26B H 0.5065 0.6614 0.4426 0.180 Uiso 1 1 calc R . .
H26C H 0.4748 0.6304 0.4301 0.180 Uiso 1 1 calc R . .
C34 C 0.3124(3) 0.5210(6) 0.3397(5) 0.141(4) Uani 1 1 d DU . .
H34A H 0.2919 0.5261 0.3325 0.211 Uiso 1 1 calc R . .
H34B H 0.3162 0.4714 0.3294 0.211 Uiso 1 1 calc R . .
H34C H 0.3183 0.5591 0.3214 0.211 Uiso 1 1 calc R . .
C35 C 0.3560(2) 0.4941(6) 0.4059(5) 0.136(4) Uani 1 1 d DU . .
H35A H 0.3660 0.5175 0.3867 0.203 Uiso 1 1 calc R . .
H35B H 0.3525 0.4414 0.3966 0.203 Uiso 1 1 calc R . .
H35C H 0.3678 0.4979 0.4414 0.203 Uiso 1 1 calc R . .
C33 C 0.3091(3) 0.4985(6) 0.4190(5) 0.134(4) Uani 1 1 d DU . .
H33A H 0.3202 0.4845 0.4536 0.202 Uiso 1 1 calc R . .
H33B H 0.2994 0.4543 0.4003 0.202 Uiso 1 1 calc R . .
H33C H 0.2948 0.5361 0.4180 0.202 Uiso 1 1 calc R . .
C97A C 0.3733(5) 1.0707(11) 0.6388(6) 0.061(2) Uani 0.419(12) 1 d P B 2
H97C H 0.3526 1.0785 0.6313 0.073 Uiso 0.419(12) 1 calc PR B 2
H97D H 0.3836 1.1186 0.6492 0.073 Uiso 0.419(12) 1 calc PR B 2
C92A C 0.3248(4) 0.6528(9) 0.5651(8) 0.0558(19) Uani 0.423(12) 1 d P A 2
H92C H 0.3196 0.6034 0.5489 0.067 Uiso 0.423(12) 1 calc PR A 2
H92D H 0.3366 0.6453 0.6007 0.067 Uiso 0.423(12) 1 calc PR A 2


_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 O6 2.097(3) . ?
Gd1 O1 2.171(3) . ?
Gd1 O2 2.321(3) . ?
Gd1 O5 2.378(3) . ?
Gd1 O7 2.427(4) . ?
Gd1 C56 2.902(5) . ?
Gd1 C1 3.011(5) . ?
Gd1 Gd2 3.7227(3) . ?
Gd2 O3 2.206(3) . ?
Gd2 O4 2.220(3) . ?
Gd2 O5 2.290(3) . ?
Gd2 O2 2.309(3) . ?
Gd2 O8 2.444(4) . ?
Gd2 O9 2.472(4) . ?
O2 C13 1.375(6) . ?
O5 C56 1.375(6) . ?
O6 C58 1.345(6) . ?
O1 C1 1.334(6) . ?
O4 C44 1.343(6) . ?
O3 C19 1.338(6) . ?
O7 C87 1.464(7) . ?
O7 C90 1.468(7) . ?
O8 C94 1.466(7) . ?
O8 C91 1.489(8) . ?
C50 C51 1.522(7) . ?
C50 C49 1.532(6) . ?
C50 C57 1.535(6) . ?
C50 H50 1.0000 . ?
O9 C98 1.458(8) . ?
O9 C95 1.459(7) . ?
C62 C57 1.390(7) . ?
C62 C61 1.399(7) . ?
C62 H62 0.9500 . ?
C49 C48 1.395(7) . ?
C49 C44 1.417(7) . ?
C57 C58 1.414(6) . ?
C56 C51 1.415(7) . ?
C56 C55 1.417(7) . ?
C1 C6 1.429(7) . ?
C1 C2 1.429(7) . ?
C58 C59 1.408(7) . ?
C6 C5 1.390(7) . ?
C6 C7 1.541(7) . ?
C59 C60 1.398(7) . ?
C59 C75 1.538(6) . ?
C51 C52 1.390(7) . ?
C60 C61 1.379(7) . ?
C60 H60 0.9500 . ?
C45 C46 1.411(8) . ?
C45 C44 1.416(7) . ?
C45 C63 1.535(8) . ?
C19 C14 1.407(7) . ?
C19 C18 1.440(7) . ?
C48 C47 1.381(7) . ?
C48 H48 0.9500 . ?
C75 C76 1.520(8) . ?
C75 C78 1.542(7) . ?
C75 C77 1.547(7) . ?
C14 C15 1.393(7) . ?
C14 C7 1.525(7) . ?
C13 C8 1.408(7) . ?
C13 C12 1.414(7) . ?
C61 C72 1.542(7) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C52 C53 1.384(8) . ?
C52 H52 0.9500 . ?
C15 C16 1.383(8) . ?
C15 H15 0.9500 . ?
C5 C4 1.403(8) . ?
C5 H5 0.9500 . ?
C2 C3 1.387(8) . ?
C2 C20 1.548(8) . ?
C55 C54 1.394(8) . ?
C55 C83 1.553(7) . ?
C87 C88 1.511(9) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C28 C29 1.510(8) . ?
C28 C30 1.523(8) . ?
C28 C12 1.534(7) . ?
C28 C31 1.547(8) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C16 C17 1.394(9) . ?
C16 C36 1.534(8) . ?
C7 C8 1.537(7) . ?
C7 H1 1.0000 . ?
C83 C84 1.516(9) . ?
C83 C85 1.521(9) . ?
C83 C86 1.539(8) . ?
C54 C53 1.399(8) . ?
C54 H54 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C8 C9 1.403(7) . ?
C12 C11 1.383(8) . ?
C47 C46 1.378(9) . ?
C47 C67 1.540(8) . ?
C3 C4 1.378(8) . ?
C3 H3 0.9500 . ?
C10 C9 1.361(8) . ?
C10 C11 1.407(8) . ?
C10 C32 1.547(9) . ?
C53 C79 1.536(8) . ?
C65 C63 1.540(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C17 C18 1.396(8) . ?
C17 H17 0.9500 . ?
C46 H46 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C63 C64 1.507(9) . ?
C63 C66 1.543(8) . ?
C11 H11 0.9500 . ?
C4 C24 1.536(8) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C91 C92A 1.495(17) . ?
C91 C92 1.568(14) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 H91C 0.9900 . ?
C91 H91D 0.9900 . ?
C9 H9 0.9500 . ?
C18 C40 1.541(9) . ?
C20 C21 1.529(10) . ?
C20 C22 1.530(9) . ?
C20 C23 1.539(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C90 C89 1.477(9) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C72 C71 1.373(11) . ?
C72 C73 1.451(9) . ?
C72 C74 1.682(12) . ?
C67 C68 1.480(9) . ?
C67 C70 1.519(12) . ?
C67 C69 1.591(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C98 C97A 1.393(17) . ?
C98 C97 1.513(13) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 H98C 0.9900 . ?
C98 H98D 0.9900 . ?
C42 C40 1.512(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C95 C96 1.509(11) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C40 C41 1.541(8) . ?
C40 C43 1.556(9) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C36 C39 1.434(11) . ?
C36 C37 1.454(12) . ?
C36 C38 1.614(13) . ?
C24 C25 1.479(12) . ?
C24 C26 1.557(13) . ?
C24 C27 1.618(14) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C79 C81 1.455(12) . ?
C79 C82 1.459(11) . ?
C79 C80 1.583(13) . ?
C94 C93 1.516(11) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C88 C89 1.529(10) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C93 C92A 1.463(19) . ?
C93 C92 1.511(15) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 H93C 0.9900 . ?
C93 H93D 0.9900 . ?
C32 C35 1.418(13) . ?
C32 C34 1.541(14) . ?
C32 C33 1.544(15) . ?
C96 C97 1.481(16) . ?
C96 C97A 1.63(2) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 H96C 0.9900 . ?
C96 H96D 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C97A H97C 0.9900 . ?
C97A H97D 0.9900 . ?
C92A H92C 0.9900 . ?
C92A H92D 0.9900 . ?

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
O6 Gd1 O1 106.14(12) . . ?
O6 Gd1 O2 105.24(12) . . ?
O1 Gd1 O2 82.69(12) . . ?
O6 Gd1 O5 110.51(11) . . ?
O1 Gd1 O5 139.93(12) . . ?
O2 Gd1 O5 72.69(11) . . ?
O6 Gd1 O7 90.91(13) . . ?
O1 Gd1 O7 92.84(12) . . ?
O2 Gd1 O7 163.85(12) . . ?
O5 Gd1 O7 102.10(12) . . ?
O6 Gd1 C56 92.97(13) . . ?
O1 Gd1 C56 160.03(13) . . ?
O2 Gd1 C56 98.12(12) . . ?
O5 Gd1 C56 27.99(12) . . ?
O7 Gd1 C56 80.86(13) . . ?
O6 Gd1 C1 124.52(13) . . ?
O1 Gd1 C1 23.38(13) . . ?
O2 Gd1 C1 91.53(12) . . ?
O5 Gd1 C1 124.97(12) . . ?
O7 Gd1 C1 78.87(13) . . ?
C56 Gd1 C1 137.18(14) . . ?
O6 Gd1 Gd2 112.60(9) . . ?
O1 Gd1 Gd2 113.23(9) . . ?
O2 Gd1 Gd2 36.38(7) . . ?
O5 Gd1 Gd2 36.31(8) . . ?
O7 Gd1 Gd2 136.46(9) . . ?
C56 Gd1 Gd2 62.60(10) . . ?
C1 Gd1 Gd2 111.69(10) . . ?
O3 Gd2 O4 172.39(12) . . ?
O3 Gd2 O5 90.33(12) . . ?
O4 Gd2 O5 94.23(12) . . ?
O3 Gd2 O2 95.55(12) . . ?
O4 Gd2 O2 91.54(11) . . ?
O5 Gd2 O2 74.55(11) . . ?
O3 Gd2 O8 81.96(13) . . ?
O4 Gd2 O8 94.99(13) . . ?
O5 Gd2 O8 164.35(13) . . ?
O2 Gd2 O8 92.58(13) . . ?
O3 Gd2 O9 91.65(13) . . ?
O4 Gd2 O9 82.31(13) . . ?
O5 Gd2 O9 89.49(13) . . ?
O2 Gd2 O9 162.47(13) . . ?
O8 Gd2 O9 104.26(14) . . ?
O3 Gd2 Gd1 93.52(9) . . ?
O4 Gd2 Gd1 93.83(8) . . ?
O5 Gd2 Gd1 37.95(8) . . ?
O2 Gd2 Gd1 36.60(8) . . ?
O8 Gd2 Gd1 128.59(10) . . ?
O9 Gd2 Gd1 127.11(10) . . ?
C13 O2 Gd2 121.2(3) . . ?
C13 O2 Gd1 117.6(3) . . ?
Gd2 O2 Gd1 107.02(12) . . ?
C56 O5 Gd2 145.7(3) . . ?
C56 O5 Gd1 97.7(2) . . ?
Gd2 O5 Gd1 105.74(12) . . ?
C58 O6 Gd1 152.6(3) . . ?
C1 O1 Gd1 116.4(3) . . ?
C44 O4 Gd2 140.2(3) . . ?
C19 O3 Gd2 157.8(3) . . ?
C87 O7 C90 105.6(4) . . ?
C87 O7 Gd1 121.5(3) . . ?
C90 O7 Gd1 132.9(3) . . ?
C94 O8 C91 108.3(5) . . ?
C94 O8 Gd2 129.8(4) . . ?
C91 O8 Gd2 121.8(3) . . ?
C51 C50 C49 110.6(4) . . ?
C51 C50 C57 111.5(4) . . ?
C49 C50 C57 114.5(4) . . ?
C51 C50 H50 106.6 . . ?
C49 C50 H50 106.6 . . ?
C57 C50 H50 106.6 . . ?
C98 O9 C95 107.7(5) . . ?
C98 O9 Gd2 123.5(3) . . ?
C95 O9 Gd2 128.1(4) . . ?
C57 C62 C61 121.4(4) . . ?
C57 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C48 C49 C44 119.6(4) . . ?
C48 C49 C50 120.3(4) . . ?
C44 C49 C50 120.1(4) . . ?
C62 C57 C58 119.4(4) . . ?
C62 C57 C50 122.8(4) . . ?
C58 C57 C50 117.7(4) . . ?
O5 C56 C51 118.1(4) . . ?
O5 C56 C55 121.4(4) . . ?
C51 C56 C55 120.4(5) . . ?
O5 C56 Gd1 54.3(2) . . ?
C51 C56 Gd1 91.5(3) . . ?
C55 C56 Gd1 120.5(3) . . ?
O1 C1 C6 119.2(4) . . ?
O1 C1 C2 122.2(5) . . ?
C6 C1 C2 118.5(5) . . ?
O1 C1 Gd1 40.2(2) . . ?
C6 C1 Gd1 91.6(3) . . ?
C2 C1 Gd1 136.0(4) . . ?
O6 C58 C59 121.5(4) . . ?
O6 C58 C57 118.4(4) . . ?
C59 C58 C57 120.1(4) . . ?
C5 C6 C1 118.2(5) . . ?
C5 C6 C7 123.1(5) . . ?
C1 C6 C7 118.7(4) . . ?
C60 C59 C58 117.7(4) . . ?
C60 C59 C75 120.6(4) . . ?
C58 C59 C75 121.7(4) . . ?
C52 C51 C56 119.0(5) . . ?
C52 C51 C50 118.9(4) . . ?
C56 C51 C50 122.0(4) . . ?
C61 C60 C59 123.4(5) . . ?
C61 C60 H60 118.3 . . ?
C59 C60 H60 118.3 . . ?
C46 C45 C44 117.7(5) . . ?
C46 C45 C63 120.7(5) . . ?
C44 C45 C63 121.6(5) . . ?
O3 C19 C14 119.7(4) . . ?
O3 C19 C18 121.8(5) . . ?
C14 C19 C18 118.5(5) . . ?
O4 C44 C45 122.5(5) . . ?
O4 C44 C49 119.3(4) . . ?
C45 C44 C49 118.2(5) . . ?
C47 C48 C49 122.2(5) . . ?
C47 C48 H48 118.9 . . ?
C49 C48 H48 118.9 . . ?
C76 C75 C59 110.6(4) . . ?
C76 C75 C78 107.7(4) . . ?
C59 C75 C78 111.9(4) . . ?
C76 C75 C77 109.5(4) . . ?
C59 C75 C77 109.9(4) . . ?
C78 C75 C77 107.2(4) . . ?
C15 C14 C19 120.2(5) . . ?
C15 C14 C7 121.2(5) . . ?
C19 C14 C7 118.3(4) . . ?
O2 C13 C8 118.4(4) . . ?
O2 C13 C12 121.8(4) . . ?
C8 C13 C12 119.8(5) . . ?
C60 C61 C62 117.8(5) . . ?
C60 C61 C72 121.0(5) . . ?
C62 C61 C72 121.1(4) . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C53 C52 C51 122.6(5) . . ?
C53 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
C16 C15 C14 122.3(5) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C6 C5 C4 121.9(5) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C3 C2 C1 117.9(5) . . ?
C3 C2 C20 122.8(5) . . ?
C1 C2 C20 119.3(5) . . ?
C54 C55 C56 116.9(5) . . ?
C54 C55 C83 119.6(5) . . ?
C56 C55 C83 123.5(5) . . ?
O7 C87 C88 102.8(5) . . ?
O7 C87 H87A 111.2 . . ?
C88 C87 H87A 111.2 . . ?
O7 C87 H87B 111.2 . . ?
C88 C87 H87B 111.2 . . ?
H87A C87 H87B 109.1 . . ?
C29 C28 C30 110.3(5) . . ?
C29 C28 C12 111.9(5) . . ?
C30 C28 C12 109.6(4) . . ?
C29 C28 C31 107.0(5) . . ?
C30 C28 C31 106.7(5) . . ?
C12 C28 C31 111.2(5) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C15 C16 C17 117.3(5) . . ?
C15 C16 C36 121.7(6) . . ?
C17 C16 C36 121.0(5) . . ?
C14 C7 C8 109.5(4) . . ?
C14 C7 C6 115.7(4) . . ?
C8 C7 C6 110.8(4) . . ?
C14 C7 H1 106.8 . . ?
C8 C7 H1 106.8 . . ?
C6 C7 H1 106.8 . . ?
C84 C83 C85 108.4(6) . . ?
C84 C83 C86 107.7(5) . . ?
C85 C83 C86 107.6(5) . . ?
C84 C83 C55 111.8(5) . . ?
C85 C83 C55 108.0(5) . . ?
C86 C83 C55 113.2(4) . . ?
C55 C54 C53 124.2(5) . . ?
C55 C54 H54 117.9 . . ?
C53 C54 H54 117.9 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9 C8 C13 119.7(5) . . ?
C9 C8 C7 118.7(4) . . ?
C13 C8 C7 121.7(4) . . ?
C11 C12 C13 117.5(5) . . ?
C11 C12 C28 120.4(5) . . ?
C13 C12 C28 121.9(5) . . ?
C46 C47 C48 117.1(5) . . ?
C46 C47 C67 120.7(5) . . ?
C48 C47 C67 122.2(6) . . ?
C4 C3 C2 123.3(5) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C9 C10 C11 117.9(5) . . ?
C9 C10 C32 121.5(6) . . ?
C11 C10 C32 120.6(5) . . ?
C52 C53 C54 116.7(5) . . ?
C52 C53 C79 120.4(5) . . ?
C54 C53 C79 122.9(5) . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C16 C17 C18 123.5(5) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C47 C46 C45 123.6(5) . . ?
C47 C46 H46 118.2 . . ?
C45 C46 H46 118.2 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C64 C63 C45 109.5(4) . . ?
C64 C63 C65 111.2(5) . . ?
C45 C63 C65 109.3(5) . . ?
C64 C63 C66 107.0(5) . . ?
C45 C63 C66 112.2(5) . . ?
C65 C63 C66 107.6(4) . . ?
C12 C11 C10 123.5(5) . . ?
C12 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C3 C4 C5 117.6(5) . . ?
C3 C4 C24 121.6(5) . . ?
C5 C4 C24 120.8(5) . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O8 C91 C92A 104.3(8) . . ?
O8 C91 C92 105.1(6) . . ?
C92A C91 C92 38.7(8) . . ?
O8 C91 H91A 110.7 . . ?
C92A C91 H91A 75.4 . . ?
C92 C91 H91A 110.7 . . ?
O8 C91 H91B 110.7 . . ?
C92A C91 H91B 139.7 . . ?
C92 C91 H91B 110.7 . . ?
H91A C91 H91B 108.8 . . ?
O8 C91 H91C 110.9 . . ?
C92A C91 H91C 110.9 . . ?
C92 C91 H91C 138.7 . . ?
H91A C91 H91C 37.1 . . ?
H91B C91 H91C 74.7 . . ?
O8 C91 H91D 110.9 . . ?
C92A C91 H91D 110.9 . . ?
C92 C91 H91D 75.0 . . ?
H91A C91 H91D 134.4 . . ?
H91B C91 H91D 37.5 . . ?
H91C C91 H91D 108.9 . . ?
C10 C9 C8 121.5(5) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C17 C18 C19 117.9(5) . . ?
C17 C18 C40 120.7(5) . . ?
C19 C18 C40 121.4(5) . . ?
C21 C20 C22 109.6(5) . . ?
C21 C20 C23 107.6(6) . . ?
C22 C20 C23 107.3(6) . . ?
C21 C20 C2 108.6(5) . . ?
C22 C20 C2 112.7(5) . . ?
C23 C20 C2 111.1(5) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O7 C90 C89 106.3(5) . . ?
O7 C90 H90A 110.5 . . ?
C89 C90 H90A 110.5 . . ?
O7 C90 H90B 110.5 . . ?
C89 C90 H90B 110.5 . . ?
H90A C90 H90B 108.7 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C71 C72 C73 126.8(7) . . ?
C71 C72 C61 116.0(6) . . ?
C73 C72 C61 111.7(5) . . ?
C71 C72 C74 95.8(8) . . ?
C73 C72 C74 93.8(6) . . ?
C61 C72 C74 104.8(5) . . ?
C68 C67 C70 112.7(7) . . ?
C68 C67 C47 111.4(6) . . ?
C70 C67 C47 113.6(5) . . ?
C68 C67 C69 106.6(7) . . ?
C70 C67 C69 102.6(7) . . ?
C47 C67 C69 109.2(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C97A C98 O9 110.8(10) . . ?
C97A C98 C97 40.9(9) . . ?
O9 C98 C97 106.3(7) . . ?
C97A C98 H98A 71.2 . . ?
O9 C98 H98A 110.5 . . ?
C97 C98 H98A 110.5 . . ?
C97A C98 H98B 135.5 . . ?
O9 C98 H98B 110.5 . . ?
C97 C98 H98B 110.5 . . ?
H98A C98 H98B 108.7 . . ?
C97A C98 H98C 109.5 . . ?
O9 C98 H98C 109.5 . . ?
C97 C98 H98C 73.5 . . ?
H98A C98 H98C 136.4 . . ?
H98B C98 H98C 39.4 . . ?
C97A C98 H98D 109.5 . . ?
O9 C98 H98D 109.5 . . ?
C97 C98 H98D 140.8 . . ?
H98A C98 H98D 41.2 . . ?
H98B C98 H98D 71.0 . . ?
H98C C98 H98D 108.1 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O9 C95 C96 106.6(6) . . ?
O9 C95 H95A 110.4 . . ?
C96 C95 H95A 110.4 . . ?
O9 C95 H95B 110.4 . . ?
C96 C95 H95B 110.4 . . ?
H95A C95 H95B 108.6 . . ?
C42 C40 C41 107.8(6) . . ?
C42 C40 C18 110.4(5) . . ?
C41 C40 C18 111.5(5) . . ?
C42 C40 C43 111.6(6) . . ?
C41 C40 C43 105.2(6) . . ?
C18 C40 C43 110.1(5) . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C39 C36 C37 115.7(8) . . ?
C39 C36 C16 113.1(7) . . ?
C37 C36 C16 114.9(6) . . ?
C39 C36 C38 104.3(8) . . ?
C37 C36 C38 98.9(8) . . ?
C16 C36 C38 108.0(6) . . ?
C25 C24 C4 113.4(6) . . ?
C25 C24 C26 87.5(8) . . ?
C4 C24 C26 108.2(6) . . ?
C25 C24 C27 95.7(8) . . ?
C4 C24 C27 105.2(6) . . ?
C26 C24 C27 141.9(8) . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C81 C79 C82 117.1(7) . . ?
C81 C79 C53 112.5(7) . . ?
C82 C79 C53 115.1(6) . . ?
C81 C79 C80 103.5(8) . . ?
C82 C79 C80 99.0(8) . . ?
C53 C79 C80 107.4(6) . . ?
O8 C94 C93 105.4(6) . . ?
O8 C94 H94A 110.7 . . ?
C93 C94 H94A 110.7 . . ?
O8 C94 H94B 110.7 . . ?
C93 C94 H94B 110.7 . . ?
H94A C94 H94B 108.8 . . ?
C87 C88 C89 104.4(5) . . ?
C87 C88 H88A 110.9 . . ?
C89 C88 H88A 110.9 . . ?
C87 C88 H88B 110.9 . . ?
C89 C88 H88B 110.9 . . ?
H88A C88 H88B 108.9 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C90 C89 C88 106.0(5) . . ?
C90 C89 H89A 110.5 . . ?
C88 C89 H89A 110.5 . . ?
C90 C89 H89B 110.5 . . ?
C88 C89 H89B 110.5 . . ?
H89A C89 H89B 108.7 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C92A C93 C92 39.9(8) . . ?
C92A C93 C94 103.1(9) . . ?
C92 C93 C94 109.6(7) . . ?
C92A C93 H93A 75.8 . . ?
C92 C93 H93A 109.8 . . ?
C94 C93 H93A 109.8 . . ?
C92A C93 H93B 142.5 . . ?
C92 C93 H93B 109.8 . . ?
C94 C93 H93B 109.8 . . ?
H93A C93 H93B 108.2 . . ?
C92A C93 H93C 111.1 . . ?
C92 C93 H93C 134.9 . . ?
C94 C93 H93C 111.1 . . ?
H93A C93 H93C 37.2 . . ?
H93B C93 H93C 73.2 . . ?
C92A C93 H93D 111.1 . . ?
C92 C93 H93D 72.3 . . ?
C94 C93 H93D 111.1 . . ?
H93A C93 H93D 135.3 . . ?
H93B C93 H93D 39.8 . . ?
H93C C93 H93D 109.1 . . ?
C35 C32 C34 105.6(10) . . ?
C35 C32 C33 117.8(9) . . ?
C34 C32 C33 103.2(9) . . ?
C35 C32 C10 113.7(7) . . ?
C34 C32 C10 108.9(7) . . ?
C33 C32 C10 106.9(8) . . ?
C97 C96 C95 104.7(7) . . ?
C97 C96 C97A 37.9(8) . . ?
C95 C96 C97A 103.5(8) . . ?
C97 C96 H96A 110.8 . . ?
C95 C96 H96A 110.8 . . ?
C97A C96 H96A 76.5 . . ?
C97 C96 H96B 110.8 . . ?
C95 C96 H96B 110.8 . . ?
C97A C96 H96B 139.8 . . ?
H96A C96 H96B 108.9 . . ?
C97 C96 H96C 75.8 . . ?
C95 C96 H96C 111.1 . . ?
C97A C96 H96C 111.1 . . ?
H96A C96 H96C 133.9 . . ?
H96B C96 H96C 36.7 . . ?
C97 C96 H96D 138.4 . . ?
C95 C96 H96D 111.1 . . ?
C97A C96 H96D 111.1 . . ?
H96A C96 H96D 36.2 . . ?
H96B C96 H96D 75.7 . . ?
H96C C96 H96D 109.0 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C93 C92 C91 99.8(9) . . ?
C93 C92 H92A 111.8 . . ?
C91 C92 H92A 111.8 . . ?
C93 C92 H92B 111.8 . . ?
C91 C92 H92B 111.8 . . ?
H92A C92 H92B 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C96 C97 C98 102.5(9) . . ?
C96 C97 H97A 111.3 . . ?
C98 C97 H97A 111.3 . . ?
C96 C97 H97B 111.3 . . ?
C98 C97 H97B 111.3 . . ?
H97A C97 H97B 109.2 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C98 C97A C96 100.7(12) . . ?
C98 C97A H97C 111.6 . . ?
C96 C97A H97C 111.6 . . ?
C98 C97A H97D 111.6 . . ?
C96 C97A H97D 111.6 . . ?
H97C C97A H97D 109.4 . . ?
C93 C92A C91 105.6(11) . . ?
C93 C92A H92C 110.6 . . ?
C91 C92A H92C 110.6 . . ?
C93 C92A H92D 110.6 . . ?
C91 C92A H92D 110.6 . . ?
H92C C92A H92D 108.8 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.622
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.129


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.195 -0.250 2041 318 ' '
2 0.000 0.807 0.250 2041 321 ' '
3 0.500 0.695 -0.250 2041 318 ' '
4 0.500 0.309 0.250 2041 321 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_121106_zm
_database_code_depnum_ccdc_archive 'CCDC 969248'
_audit_update_record             
;
2014-03-31 deposited with the CCDC.
2015-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C94 H138 Lu2 O8'
_chemical_formula_sum            'C94 H138 Lu2 O8'
_chemical_formula_weight         1745.98

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'
Lu Lu -0.4720 5.8584 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   14.4829(4)
_cell_length_b                   18.0577(5)
_cell_length_c                   21.7071(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 89.676(3)
_cell_angle_gamma                90.00
_cell_volume                     5676.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    6560
_cell_measurement_theta_min      2.9288
_cell_measurement_theta_max      29.5867

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1816
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5236
_exptl_absorpt_correction_T_max  0.6562
_exptl_absorpt_process_details   
;
CrysAlis PRO (Agilent Technologies, 2011) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23674
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         25.35
_reflns_number_total             10371
_reflns_number_gt                7880
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  '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)+(0.0701P)²+0.0000P] 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         10371
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1268
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
Lu1 Lu 0.940371(13) 0.519280(11) 0.431221(9) 0.02377(9) Uani 1 1 d . . .
O1 O 1.0573(2) 0.55658(17) 0.48856(14) 0.0236(7) Uani 1 1 d . . .
O2 O 0.8216(2) 0.57725(17) 0.45027(14) 0.0269(7) Uani 1 1 d . . .
O3 O 1.0619(2) 0.57208(18) 0.62483(15) 0.0322(8) Uani 1 1 d . . .
O4 O 0.9693(3) 0.5848(2) 0.34249(16) 0.0407(9) Uani 1 1 d . . .
C1 C 1.0477(3) 0.6319(3) 0.4798(2) 0.0227(10) Uani 1 1 d . . .
C2 C 1.1154(3) 0.6727(3) 0.4463(2) 0.0285(11) Uani 1 1 d . . .
C3 C 1.0921(3) 0.7449(3) 0.4303(2) 0.0311(12) Uani 1 1 d . . .
H3 H 1.1360 0.7733 0.4078 0.037 Uiso 1 1 calc R . .
C4 C 1.0086(3) 0.7777(3) 0.4453(2) 0.0317(11) Uani 1 1 d . . .
C5 C 0.9479(3) 0.7384(3) 0.4824(2) 0.0276(11) Uani 1 1 d . . .
H5 H 0.8915 0.7607 0.4951 0.033 Uiso 1 1 calc R . .
C6 C 0.9684(3) 0.6665(2) 0.5016(2) 0.0231(10) Uani 1 1 d . . .
C7 C 1.2122(3) 0.6406(3) 0.4328(2) 0.0348(12) Uani 1 1 d . . .
C8 C 1.2575(4) 0.6192(4) 0.4940(3) 0.0573(18) Uani 1 1 d . . .
H8A H 1.3201 0.6008 0.4860 0.086 Uiso 1 1 calc R . .
H8B H 1.2209 0.5805 0.5141 0.086 Uiso 1 1 calc R . .
H8C H 1.2605 0.6628 0.5208 0.086 Uiso 1 1 calc R . .
C9 C 1.2097(4) 0.5730(4) 0.3902(3) 0.0554(17) Uani 1 1 d . . .
H9A H 1.1802 0.5866 0.3513 0.083 Uiso 1 1 calc R . .
H9B H 1.1745 0.5332 0.4100 0.083 Uiso 1 1 calc R . .
H9C H 1.2729 0.5561 0.3820 0.083 Uiso 1 1 calc R . .
C10 C 1.2749(4) 0.6991(3) 0.4022(3) 0.0496(16) Uani 1 1 d . . .
H10A H 1.3355 0.6773 0.3934 0.074 Uiso 1 1 calc R . .
H10B H 1.2821 0.7413 0.4301 0.074 Uiso 1 1 calc R . .
H10C H 1.2468 0.7158 0.3636 0.074 Uiso 1 1 calc R . .
C11 C 0.9852(4) 0.8562(3) 0.4231(3) 0.0425(14) Uani 1 1 d . . .
C12 C 1.0650(6) 0.8965(5) 0.3948(6) 0.129(5) Uani 1 1 d . . .
H12A H 1.1170 0.8965 0.4235 0.193 Uiso 1 1 calc R . .
H12B H 1.0469 0.9476 0.3858 0.193 Uiso 1 1 calc R . .
H12C H 1.0835 0.8717 0.3565 0.193 Uiso 1 1 calc R . .
C13 C 0.9094(7) 0.8519(5) 0.3747(5) 0.115(4) Uani 1 1 d . . .
H13A H 0.9337 0.8279 0.3375 0.172 Uiso 1 1 calc R . .
H13B H 0.8884 0.9020 0.3645 0.172 Uiso 1 1 calc R . .
H13C H 0.8573 0.8231 0.3910 0.172 Uiso 1 1 calc R . .
C14 C 0.9528(7) 0.9041(4) 0.4767(4) 0.096(3) Uani 1 1 d . . .
H14A H 0.8933 0.8857 0.4920 0.143 Uiso 1 1 calc R . .
H14B H 0.9458 0.9554 0.4627 0.143 Uiso 1 1 calc R . .
H14C H 0.9984 0.9021 0.5098 0.143 Uiso 1 1 calc R . .
C15 C 0.9117(3) 0.6328(3) 0.5556(2) 0.0225(10) Uani 1 1 d . . .
H15 H 0.9305 0.5795 0.5581 0.027 Uiso 1 1 calc R . .
C16 C 0.8069(3) 0.6326(3) 0.5493(2) 0.0249(10) Uani 1 1 d . . .
C17 C 0.7676(3) 0.6060(3) 0.4945(2) 0.0286(11) Uani 1 1 d . . .
C18 C 0.6707(3) 0.6071(3) 0.4872(2) 0.0304(11) Uani 1 1 d . . .
C19 C 0.6169(3) 0.6275(3) 0.5380(2) 0.0358(12) Uani 1 1 d . . .
H19 H 0.5517 0.6278 0.5336 0.043 Uiso 1 1 calc R . .
C20 C 0.6538(3) 0.6473(3) 0.5945(3) 0.0376(13) Uani 1 1 d . . .
C21 C 0.7490(3) 0.6509(3) 0.5985(2) 0.0291(11) Uani 1 1 d . . .
H21 H 0.7759 0.6663 0.6361 0.035 Uiso 1 1 calc R . .
C22 C 0.6247(3) 0.5912(3) 0.4253(2) 0.0331(12) Uani 1 1 d . . .
C23 C 0.6432(4) 0.5114(3) 0.4034(3) 0.0484(15) Uani 1 1 d . . .
H23A H 0.7100 0.5034 0.3998 0.073 Uiso 1 1 calc R . .
H23B H 0.6145 0.5038 0.3631 0.073 Uiso 1 1 calc R . .
H23C H 0.6171 0.4764 0.4332 0.073 Uiso 1 1 calc R . .
C24 C 0.6607(4) 0.6453(4) 0.3769(3) 0.0551(17) Uani 1 1 d . . .
H24A H 0.6427 0.6958 0.3883 0.083 Uiso 1 1 calc R . .
H24B H 0.6344 0.6329 0.3368 0.083 Uiso 1 1 calc R . .
H24C H 0.7282 0.6420 0.3746 0.083 Uiso 1 1 calc R . .
C25 C 0.5199(4) 0.5992(4) 0.4278(3) 0.0572(18) Uani 1 1 d . . .
H25A H 0.4947 0.5655 0.4591 0.086 Uiso 1 1 calc R . .
H25B H 0.4939 0.5869 0.3875 0.086 Uiso 1 1 calc R . .
H25C H 0.5038 0.6503 0.4385 0.086 Uiso 1 1 calc R . .
C26 C 0.5931(4) 0.6608(4) 0.6521(3) 0.0546(17) Uani 1 1 d . . .
C27 C 0.4955(4) 0.6883(5) 0.6328(4) 0.087(3) Uani 1 1 d . . .
H27A H 0.5017 0.7330 0.6075 0.130 Uiso 1 1 calc R . .
H27B H 0.4590 0.6996 0.6697 0.130 Uiso 1 1 calc R . .
H27C H 0.4645 0.6496 0.6089 0.130 Uiso 1 1 calc R . .
C28 C 0.5832(6) 0.5882(5) 0.6865(4) 0.091(3) Uani 1 1 d . . .
H28A H 0.5606 0.5499 0.6583 0.137 Uiso 1 1 calc R . .
H28B H 0.5392 0.5944 0.7206 0.137 Uiso 1 1 calc R . .
H28C H 0.6434 0.5733 0.7028 0.137 Uiso 1 1 calc R . .
C29 C 0.6340(4) 0.7200(4) 0.6937(3) 0.066(2) Uani 1 1 d . . .
H29A H 0.6948 0.7039 0.7082 0.099 Uiso 1 1 calc R . .
H29B H 0.5930 0.7280 0.7292 0.099 Uiso 1 1 calc R . .
H29C H 0.6406 0.7664 0.6706 0.099 Uiso 1 1 calc R . .
C30 C 0.9525(3) 0.6702(3) 0.6130(2) 0.0228(10) Uani 1 1 d . . .
C31 C 1.0287(3) 0.6391(3) 0.6422(2) 0.0264(11) Uani 1 1 d . . .
C32 C 1.0748(3) 0.6794(3) 0.6899(2) 0.0306(11) Uani 1 1 d . . .
C33 C 1.0390(3) 0.7480(3) 0.7060(2) 0.0315(12) Uani 1 1 d . . .
H33 H 1.0676 0.7743 0.7386 0.038 Uiso 1 1 calc R . .
C34 C 0.9632(3) 0.7806(3) 0.6769(2) 0.0309(11) Uani 1 1 d . . .
C35 C 0.9222(3) 0.7404(3) 0.6298(2) 0.0281(11) Uani 1 1 d . . .
H35 H 0.8717 0.7616 0.6084 0.034 Uiso 1 1 calc R . .
C36 C 1.1642(4) 0.6510(3) 0.7197(2) 0.0395(13) Uani 1 1 d . . .
C37 C 1.2400(4) 0.6497(4) 0.6704(3) 0.0566(17) Uani 1 1 d . . .
H37A H 1.2514 0.7002 0.6556 0.085 Uiso 1 1 calc R . .
H37B H 1.2204 0.6185 0.6359 0.085 Uiso 1 1 calc R . .
H37C H 1.2968 0.6296 0.6881 0.085 Uiso 1 1 calc R . .
C38 C 1.1544(5) 0.5737(3) 0.7470(3) 0.0531(16) Uani 1 1 d . . .
H38A H 1.2107 0.5610 0.7695 0.080 Uiso 1 1 calc R . .
H38B H 1.1450 0.5378 0.7137 0.080 Uiso 1 1 calc R . .
H38C H 1.1014 0.5725 0.7752 0.080 Uiso 1 1 calc R . .
C39 C 1.1971(4) 0.7016(3) 0.7714(3) 0.0545(17) Uani 1 1 d . . .
H39A H 1.2084 0.7514 0.7550 0.082 Uiso 1 1 calc R . .
H39B H 1.2544 0.6819 0.7887 0.082 Uiso 1 1 calc R . .
H39C H 1.1497 0.7041 0.8037 0.082 Uiso 1 1 calc R . .
C40 C 0.9285(4) 0.8571(3) 0.6978(2) 0.0382(13) Uani 1 1 d . . .
C41 C 0.8599(7) 0.8883(4) 0.6555(4) 0.095(3) Uani 1 1 d . . .
H41A H 0.8874 0.8934 0.6143 0.142 Uiso 1 1 calc R . .
H41B H 0.8401 0.9370 0.6705 0.142 Uiso 1 1 calc R . .
H41C H 0.8064 0.8552 0.6534 0.142 Uiso 1 1 calc R . .
C42 C 0.8944(7) 0.8512(5) 0.7635(4) 0.101(3) Uani 1 1 d . . .
H42A H 0.8338 0.8271 0.7642 0.151 Uiso 1 1 calc R . .
H42B H 0.8891 0.9009 0.7814 0.151 Uiso 1 1 calc R . .
H42C H 0.9381 0.8218 0.7876 0.151 Uiso 1 1 calc R . .
C43 C 1.0107(6) 0.9131(4) 0.6988(5) 0.090(3) Uani 1 1 d . . .
H43A H 1.0621 0.8917 0.7219 0.135 Uiso 1 1 calc R . .
H43B H 0.9908 0.9592 0.7186 0.135 Uiso 1 1 calc R . .
H43C H 1.0308 0.9234 0.6565 0.135 Uiso 1 1 calc R . .
C44 C 0.9332(5) 0.6565(4) 0.3293(3) 0.0614(19) Uani 1 1 d . . .
H44A H 0.9819 0.6947 0.3329 0.074 Uiso 1 1 calc R . .
H44B H 0.8821 0.6690 0.3580 0.074 Uiso 1 1 calc R . .
C45 C 0.8996(6) 0.6521(5) 0.2658(3) 0.077(2) Uani 1 1 d . . .
H45A H 0.9009 0.7013 0.2458 0.093 Uiso 1 1 calc R . .
H45B H 0.8357 0.6325 0.2647 0.093 Uiso 1 1 calc R . .
C46 C 0.9661(5) 0.5994(4) 0.2343(3) 0.070(2) Uani 1 1 d . . .
H46A H 0.9324 0.5638 0.2080 0.084 Uiso 1 1 calc R . .
H46B H 1.0109 0.6269 0.2085 0.084 Uiso 1 1 calc R . .
C47 C 1.0142(4) 0.5600(4) 0.2857(3) 0.0544(17) Uani 1 1 d . . .
H47A H 1.0080 0.5057 0.2810 0.065 Uiso 1 1 calc R . .
H47B H 1.0807 0.5727 0.2860 0.065 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
Lu1 O3 2.050(3) 3_766 ?
Lu1 O2 2.054(3) . ?
Lu1 O1 2.213(3) . ?
Lu1 O1 2.216(3) 3_766 ?
Lu1 O4 2.297(3) . ?
Lu1 Lu1 3.5273(4) 3_766 ?
O1 C1 1.381(5) . ?
O1 Lu1 2.216(3) 3_766 ?
O2 C17 1.340(6) . ?
O3 C31 1.355(6) . ?
O3 Lu1 2.050(3) 3_766 ?
O4 C44 1.427(7) . ?
O4 C47 1.460(6) . ?
C1 C6 1.389(7) . ?
C1 C2 1.422(7) . ?
C2 C3 1.392(7) . ?
C2 C7 1.543(7) . ?
C3 C4 1.384(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(7) . ?
C4 C11 1.536(7) . ?
C5 C6 1.395(7) . ?
C5 H5 0.9500 . ?
C6 C15 1.553(6) . ?
C7 C9 1.531(8) . ?
C7 C8 1.534(8) . ?
C7 C10 1.541(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.496(9) . ?
C11 C14 1.520(9) . ?
C11 C13 1.526(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.525(6) . ?
C15 C30 1.538(6) . ?
C15 H15 1.0000 . ?
C16 C21 1.394(6) . ?
C16 C17 1.405(7) . ?
C17 C18 1.414(7) . ?
C18 C19 1.396(7) . ?
C18 C22 1.529(7) . ?
C19 C20 1.388(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(7) . ?
C20 C26 1.542(7) . ?
C21 H21 0.9500 . ?
C22 C24 1.524(8) . ?
C22 C25 1.525(7) . ?
C22 C23 1.540(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.515(10) . ?
C26 C29 1.523(9) . ?
C26 C27 1.558(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.388(7) . ?
C30 C31 1.395(7) . ?
C31 C32 1.433(7) . ?
C32 C33 1.385(7) . ?
C32 C36 1.539(7) . ?
C33 C34 1.400(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(7) . ?
C34 C40 1.537(7) . ?
C35 H35 0.9500 . ?
C36 C38 1.523(8) . ?
C36 C39 1.526(8) . ?
C36 C37 1.529(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.469(9) . ?
C40 C42 1.512(9) . ?
C40 C43 1.562(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.467(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.514(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.499(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?

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
O3 Lu1 O2 120.88(13) 3_766 . ?
O3 Lu1 O1 126.43(12) 3_766 . ?
O2 Lu1 O1 112.00(12) . . ?
O3 Lu1 O1 88.24(12) 3_766 3_766 ?
O2 Lu1 O1 99.97(12) . 3_766 ?
O1 Lu1 O1 74.41(12) . 3_766 ?
O3 Lu1 O4 85.42(13) 3_766 . ?
O2 Lu1 O4 93.17(13) . . ?
O1 Lu1 O4 100.26(12) . . ?
O1 Lu1 O4 166.85(12) 3_766 . ?
O3 Lu1 Lu1 110.68(9) 3_766 3_766 ?
O2 Lu1 Lu1 110.10(9) . 3_766 ?
O1 Lu1 Lu1 37.24(8) . 3_766 ?
O1 Lu1 Lu1 37.17(8) 3_766 3_766 ?
O4 Lu1 Lu1 136.34(10) . 3_766 ?
C1 O1 Lu1 98.3(3) . . ?
C1 O1 Lu1 136.0(3) . 3_766 ?
Lu1 O1 Lu1 105.59(12) . 3_766 ?
C17 O2 Lu1 145.7(3) . . ?
C31 O3 Lu1 151.3(3) . 3_766 ?
C44 O4 C47 105.7(5) . . ?
C44 O4 Lu1 124.8(3) . . ?
C47 O4 Lu1 128.9(4) . . ?
O1 C1 C6 118.7(4) . . ?
O1 C1 C2 120.7(4) . . ?
C6 C1 C2 120.5(4) . . ?
C3 C2 C1 116.4(4) . . ?
C3 C2 C7 121.7(4) . . ?
C1 C2 C7 121.7(4) . . ?
C4 C3 C2 123.7(5) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C3 C4 C5 117.9(5) . . ?
C3 C4 C11 121.1(5) . . ?
C5 C4 C11 121.0(5) . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 119.6(4) . . ?
C1 C6 C15 120.9(4) . . ?
C5 C6 C15 118.6(4) . . ?
C9 C7 C8 109.5(5) . . ?
C9 C7 C10 107.6(4) . . ?
C8 C7 C10 106.9(5) . . ?
C9 C7 C2 113.0(4) . . ?
C8 C7 C2 108.8(4) . . ?
C10 C7 C2 110.9(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C14 105.8(7) . . ?
C12 C11 C13 107.4(7) . . ?
C14 C11 C13 109.6(6) . . ?
C12 C11 C4 113.9(5) . . ?
C14 C11 C4 110.7(5) . . ?
C13 C11 C4 109.2(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C30 117.5(4) . . ?
C16 C15 C6 117.0(4) . . ?
C30 C15 C6 103.6(3) . . ?
C16 C15 H15 105.9 . . ?
C30 C15 H15 105.9 . . ?
C6 C15 H15 105.9 . . ?
C21 C16 C17 118.9(4) . . ?
C21 C16 C15 121.7(4) . . ?
C17 C16 C15 119.1(4) . . ?
O2 C17 C16 120.1(4) . . ?
O2 C17 C18 120.0(4) . . ?
C16 C17 C18 119.9(4) . . ?
C19 C18 C17 117.6(5) . . ?
C19 C18 C22 120.0(4) . . ?
C17 C18 C22 122.3(4) . . ?
C20 C19 C18 123.4(5) . . ?
C20 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
C21 C20 C19 117.1(5) . . ?
C21 C20 C26 120.4(5) . . ?
C19 C20 C26 122.5(5) . . ?
C20 C21 C16 122.5(5) . . ?
C20 C21 H21 118.7 . . ?
C16 C21 H21 118.7 . . ?
C24 C22 C25 107.5(5) . . ?
C24 C22 C18 109.6(4) . . ?
C25 C22 C18 112.9(4) . . ?
C24 C22 C23 109.2(5) . . ?
C25 C22 C23 105.7(5) . . ?
C18 C22 C23 111.7(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C29 110.6(6) . . ?
C28 C26 C20 108.4(5) . . ?
C29 C26 C20 111.7(5) . . ?
C28 C26 C27 109.0(6) . . ?
C29 C26 C27 107.0(6) . . ?
C20 C26 C27 110.2(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 119.9(4) . . ?
C35 C30 C15 119.5(4) . . ?
C31 C30 C15 120.0(4) . . ?
O3 C31 C30 121.0(4) . . ?
O3 C31 C32 119.2(4) . . ?
C30 C31 C32 119.8(4) . . ?
C33 C32 C31 117.5(5) . . ?
C33 C32 C36 120.4(5) . . ?
C31 C32 C36 122.0(4) . . ?
C32 C33 C34 123.7(5) . . ?
C32 C33 H33 118.1 . . ?
C34 C33 H33 118.1 . . ?
C35 C34 C33 116.8(4) . . ?
C35 C34 C40 123.1(5) . . ?
C33 C34 C40 120.1(5) . . ?
C30 C35 C34 122.3(5) . . ?
C30 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C38 C36 C39 106.9(5) . . ?
C38 C36 C37 108.8(5) . . ?
C39 C36 C37 107.3(5) . . ?
C38 C36 C32 113.1(5) . . ?
C39 C36 C32 112.2(4) . . ?
C37 C36 C32 108.3(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 113.5(6) . . ?
C41 C40 C34 112.4(5) . . ?
C42 C40 C34 108.7(5) . . ?
C41 C40 C43 106.2(6) . . ?
C42 C40 C43 106.1(6) . . ?
C34 C40 C43 109.7(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O4 C44 C45 105.2(6) . . ?
O4 C44 H44A 110.7 . . ?
C45 C44 H44A 110.7 . . ?
O4 C44 H44B 110.7 . . ?
C45 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
C44 C45 C46 104.2(6) . . ?
C44 C45 H45A 110.9 . . ?
C46 C45 H45A 110.9 . . ?
C44 C45 H45B 110.9 . . ?
C46 C45 H45B 110.9 . . ?
H45A C45 H45B 108.9 . . ?
C47 C46 C45 105.0(5) . . ?
C47 C46 H46A 110.7 . . ?
C45 C46 H46A 110.7 . . ?
C47 C46 H46B 110.7 . . ?
C45 C46 H46B 110.7 . . ?
H46A C46 H46B 108.8 . . ?
O4 C47 C46 106.0(5) . . ?
O4 C47 H47A 110.5 . . ?
C46 C47 H47A 110.5 . . ?
O4 C47 H47B 110.5 . . ?
C46 C47 H47B 110.5 . . ?
H47A C47 H47B 108.7 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.466
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.123
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 863 150 ' '
2 0.500 1.000 0.500 863 150 ' '
3 0.125 0.031 0.750 7 1 ' '
4 0.375 0.531 0.750 7 1 ' '
5 0.625 0.469 0.250 7 1 ' '
6 0.875 0.969 0.250 7 1 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_111213_tam_na
_database_code_depnum_ccdc_archive 'CCDC 969249'
_audit_update_record             
;
2013-10-29 deposited with the CCDC.
2015-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C110 H170 Na6 O12, 2(C4 H8 O) '
_chemical_formula_sum            'C118 H186 Na6 O14'
_chemical_formula_weight         1966.61

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'
Na Na 0.0362 0.0249 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   14.2943(5)
_cell_length_b                   18.2621(4)
_cell_length_c                   21.6621(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.795(3)
_cell_angle_gamma                90.00
_cell_volume                     5642.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    5340
_cell_measurement_theta_min      3.0759
_cell_measurement_theta_max      29.4901

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2144
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9620
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_process_details   
;
CrysAlis PRO (Agilent Technologies, 2011) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22519
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         25.35
_reflns_number_total             10294
_reflns_number_gt                7598
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  '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)+(0.0690P)²+4.2499P] 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         10294
_refine_ls_number_parameters     640
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1351
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.083
_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
Na2 Na 1.12428(6) 0.60319(5) 0.02375(4) 0.0201(2) Uani 1 1 d . . .
Na3 Na 1.16179(6) 0.43190(5) 0.02399(4) 0.0201(2) Uani 1 1 d . . .
O1 O 0.84493(10) 0.47623(8) 0.05321(7) 0.0176(3) Uani 1 1 d . . .
O2 O 1.11216(10) 0.51285(8) 0.09622(7) 0.0179(3) Uani 1 1 d . . .
O3 O 0.97643(10) 0.63047(8) -0.02377(7) 0.0170(3) Uani 1 1 d . . .
O4 O 0.94509(13) 0.40961(10) 0.21044(8) 0.0336(4) Uani 1 1 d . . .
O5 O 1.21182(13) 0.69849(10) 0.07481(9) 0.0372(5) Uani 1 1 d . . .
O6 O 1.28148(12) 0.33918(10) 0.01442(8) 0.0311(4) Uani 1 1 d . . .
O7 O 1.3542(3) 0.9415(2) 0.04991(18) 0.1165(13) Uani 1 1 d . . .
C1 C 0.80272(15) 0.51614(12) 0.09472(10) 0.0153(5) Uani 1 1 d . . .
C2 C 0.71363(15) 0.49546(12) 0.11617(10) 0.0170(5) Uani 1 1 d . . .
C3 C 0.67203(15) 0.54079(12) 0.15789(11) 0.0190(5) Uani 1 1 d . . .
H3 H 0.6140 0.5259 0.1728 0.023 Uiso 1 1 calc R . .
C4 C 0.71056(16) 0.60692(12) 0.17904(10) 0.0182(5) Uani 1 1 d . . .
C5 C 0.79609(15) 0.62611(12) 0.15768(10) 0.0164(5) Uani 1 1 d . . .
H5 H 0.8228 0.6718 0.1703 0.020 Uiso 1 1 calc R . .
C6 C 0.84533(15) 0.58173(12) 0.11849(10) 0.0138(4) Uani 1 1 d . . .
C7 C 0.94651(14) 0.60169(11) 0.10354(10) 0.0133(4) Uani 1 1 d . . .
H2 H 0.9633 0.5673 0.0701 0.016 Uiso 1 1 calc R . .
C8 C 1.01959(15) 0.58859(12) 0.15834(10) 0.0147(5) Uani 1 1 d . . .
C9 C 1.00738(16) 0.61998(12) 0.21601(10) 0.0170(5) Uani 1 1 d . . .
H9 H 0.9491 0.6428 0.2226 0.020 Uiso 1 1 calc R . .
C10 C 1.07622(17) 0.61942(13) 0.26405(11) 0.0217(5) Uani 1 1 d . . .
C11 C 1.15908(17) 0.58288(13) 0.25341(11) 0.0233(5) Uani 1 1 d . . .
H11 H 1.2078 0.5828 0.2854 0.028 Uiso 1 1 calc R . .
C12 C 1.17472(16) 0.54663(13) 0.19880(11) 0.0201(5) Uani 1 1 d . . .
C13 C 1.10274(15) 0.54795(12) 0.14929(10) 0.0165(5) Uani 1 1 d . . .
C14 C 0.95412(14) 0.67953(12) 0.07655(10) 0.0149(5) Uani 1 1 d . . .
C15 C 0.94883(15) 0.74151(12) 0.11372(11) 0.0181(5) Uani 1 1 d . . .
H15 H 0.9453 0.7348 0.1570 0.022 Uiso 1 1 calc R . .
C16 C 0.94839(16) 0.81213(12) 0.09099(11) 0.0202(5) Uani 1 1 d . . .
C17 C 0.95461(16) 0.82006(12) 0.02770(11) 0.0203(5) Uani 1 1 d . . .
H17 H 0.9529 0.8681 0.0109 0.024 Uiso 1 1 calc R . .
C18 C 0.96323(15) 0.76155(12) -0.01247(10) 0.0172(5) Uani 1 1 d . . .
C19 C 0.96490(14) 0.68851(12) 0.01196(10) 0.0144(5) Uani 1 1 d . . .
C20 C 0.66286(16) 0.42473(13) 0.09372(11) 0.0207(5) Uani 1 1 d . . .
C21 C 0.72550(18) 0.35764(13) 0.10611(13) 0.0304(6) Uani 1 1 d . . .
H21A H 0.7830 0.3631 0.0843 0.046 Uiso 1 1 calc R . .
H21B H 0.6920 0.3135 0.0913 0.046 Uiso 1 1 calc R . .
H21C H 0.7416 0.3533 0.1506 0.046 Uiso 1 1 calc R . .
C22 C 0.63509(19) 0.43131(15) 0.02472(12) 0.0300(6) Uani 1 1 d . . .
H22A H 0.5913 0.4722 0.0177 0.045 Uiso 1 1 calc R . .
H22B H 0.6049 0.3858 0.0100 0.045 Uiso 1 1 calc R . .
H22C H 0.6912 0.4401 0.0021 0.045 Uiso 1 1 calc R . .
C23 C 0.57313(19) 0.41070(15) 0.12646(13) 0.0345(7) Uani 1 1 d . . .
H23A H 0.5883 0.4066 0.1711 0.052 Uiso 1 1 calc R . .
H23B H 0.5441 0.3651 0.1110 0.052 Uiso 1 1 calc R . .
H23C H 0.5294 0.4514 0.1183 0.052 Uiso 1 1 calc R . .
C24 C 0.66168(16) 0.65109(13) 0.22800(11) 0.0224(5) Uani 1 1 d . . .
C25 C 0.6693(2) 0.60685(16) 0.28821(12) 0.0374(7) Uani 1 1 d . . .
H25A H 0.6376 0.5596 0.2816 0.056 Uiso 1 1 calc R . .
H25B H 0.6397 0.6341 0.3207 0.056 Uiso 1 1 calc R . .
H25C H 0.7355 0.5985 0.3009 0.056 Uiso 1 1 calc R . .
C26 C 0.55817(18) 0.66403(15) 0.20769(13) 0.0323(6) Uani 1 1 d . . .
H26A H 0.5537 0.6919 0.1689 0.048 Uiso 1 1 calc R . .
H26B H 0.5283 0.6917 0.2398 0.048 Uiso 1 1 calc R . .
H26C H 0.5264 0.6168 0.2014 0.048 Uiso 1 1 calc R . .
C27 C 0.70732(19) 0.72587(14) 0.24001(12) 0.0299(6) Uani 1 1 d . . .
H27A H 0.7722 0.7191 0.2565 0.045 Uiso 1 1 calc R . .
H27B H 0.6723 0.7530 0.2700 0.045 Uiso 1 1 calc R . .
H27C H 0.7067 0.7535 0.2012 0.045 Uiso 1 1 calc R . .
C28 C 1.26829(16) 0.50652(14) 0.19201(11) 0.0251(5) Uani 1 1 d . . .
C29 C 1.2524(2) 0.42399(15) 0.18309(14) 0.0367(7) Uani 1 1 d . . .
H29A H 1.2325 0.4026 0.2216 0.055 Uiso 1 1 calc R . .
H29B H 1.3110 0.4008 0.1722 0.055 Uiso 1 1 calc R . .
H29C H 1.2038 0.4159 0.1498 0.055 Uiso 1 1 calc R . .
C30 C 1.31698(18) 0.53711(16) 0.13645(13) 0.0332(6) Uani 1 1 d . . .
H30A H 1.2761 0.5305 0.0987 0.050 Uiso 1 1 calc R . .
H30B H 1.3761 0.5110 0.1323 0.050 Uiso 1 1 calc R . .
H30C H 1.3298 0.5894 0.1429 0.050 Uiso 1 1 calc R . .
C31 C 1.3376(2) 0.5166(2) 0.24864(14) 0.0467(8) Uani 1 1 d . . .
H31A H 1.3505 0.5689 0.2550 0.070 Uiso 1 1 calc R . .
H31B H 1.3963 0.4910 0.2417 0.070 Uiso 1 1 calc R . .
H31C H 1.3105 0.4964 0.2854 0.070 Uiso 1 1 calc R . .
C32 C 1.06654(18) 0.66145(14) 0.32504(11) 0.0261(6) Uani 1 1 d . . .
C33 C 0.96560(19) 0.68486(16) 0.33327(12) 0.0348(7) Uani 1 1 d . . .
H33A H 0.9455 0.7200 0.3008 0.052 Uiso 1 1 calc R . .
H33B H 0.9618 0.7078 0.3739 0.052 Uiso 1 1 calc R . .
H33C H 0.9246 0.6418 0.3303 0.052 Uiso 1 1 calc R . .
C34 C 1.1266(2) 0.73097(16) 0.32370(13) 0.0402(7) Uani 1 1 d . . .
H34A H 1.1925 0.7174 0.3208 0.060 Uiso 1 1 calc R . .
H34B H 1.1199 0.7592 0.3616 0.060 Uiso 1 1 calc R . .
H34C H 1.1058 0.7608 0.2878 0.060 Uiso 1 1 calc R . .
C35 C 1.0998(2) 0.61462(17) 0.38088(12) 0.0416(7) Uani 1 1 d . . .
H35A H 1.0632 0.5692 0.3808 0.062 Uiso 1 1 calc R . .
H35B H 1.0911 0.6418 0.4191 0.062 Uiso 1 1 calc R . .
H35C H 1.1663 0.6028 0.3785 0.062 Uiso 1 1 calc R . .
C36 C 0.9354(2) 0.87899(13) 0.13221(13) 0.0313(6) Uani 1 1 d U . .
C37 C 0.8325(3) 0.9035(2) 0.1228(2) 0.0874(15) Uani 1 1 d U . .
H37A H 0.8168 0.9122 0.0786 0.131 Uiso 1 1 calc R . .
H37B H 0.8236 0.9488 0.1459 0.131 Uiso 1 1 calc R . .
H37C H 0.7917 0.8651 0.1377 0.131 Uiso 1 1 calc R . .
C38 C 0.9956(3) 0.94282(15) 0.11456(15) 0.0480(8) Uani 1 1 d U . .
H38A H 1.0617 0.9280 0.1174 0.072 Uiso 1 1 calc R . .
H38B H 0.9869 0.9838 0.1428 0.072 Uiso 1 1 calc R . .
H38C H 0.9773 0.9579 0.0721 0.072 Uiso 1 1 calc R . .
C39 C 0.9569(4) 0.86323(18) 0.19919(15) 0.0845(15) Uani 1 1 d U . .
H39A H 0.9152 0.8245 0.2124 0.127 Uiso 1 1 calc R . .
H39B H 0.9475 0.9077 0.2234 0.127 Uiso 1 1 calc R . .
H39C H 1.0223 0.8472 0.2058 0.127 Uiso 1 1 calc R . .
C40 C 0.97048(17) 0.77494(13) -0.08211(11) 0.0220(5) Uani 1 1 d . . .
C41 C 0.89318(18) 0.73410(15) -0.12031(11) 0.0289(6) Uani 1 1 d . . .
H41A H 0.8989 0.6814 -0.1122 0.043 Uiso 1 1 calc R . .
H41B H 0.8994 0.7435 -0.1644 0.043 Uiso 1 1 calc R . .
H41C H 0.8318 0.7512 -0.1088 0.043 Uiso 1 1 calc R . .
C42 C 0.9604(2) 0.85623(14) -0.09951(13) 0.0355(7) Uani 1 1 d . . .
H42A H 0.8996 0.8744 -0.0878 0.053 Uiso 1 1 calc R . .
H42B H 0.9645 0.8619 -0.1442 0.053 Uiso 1 1 calc R . .
H42C H 1.0108 0.8843 -0.0776 0.053 Uiso 1 1 calc R . .
C43 C 1.06637(18) 0.74964(14) -0.10089(12) 0.0269(6) Uani 1 1 d . . .
H43A H 1.1152 0.7812 -0.0814 0.040 Uiso 1 1 calc R . .
H43B H 1.0682 0.7525 -0.1460 0.040 Uiso 1 1 calc R . .
H43C H 1.0772 0.6990 -0.0874 0.040 Uiso 1 1 calc R . .
C44 C 0.8710(2) 0.44356(16) 0.24203(12) 0.0342(6) Uani 1 1 d . . .
H44A H 0.8157 0.4109 0.2416 0.041 Uiso 1 1 calc R . .
H44B H 0.8519 0.4902 0.2216 0.041 Uiso 1 1 calc R . .
C45 C 0.9090(2) 0.45735(18) 0.30731(13) 0.0414(7) Uani 1 1 d . . .
H45A H 0.9367 0.5069 0.3117 0.050 Uiso 1 1 calc R . .
H45B H 0.8592 0.4521 0.3367 0.050 Uiso 1 1 calc R . .
C46 C 0.9817(3) 0.3998(2) 0.31763(15) 0.0597(10) Uani 1 1 d . . .
H46A H 0.9541 0.3538 0.3325 0.072 Uiso 1 1 calc R . .
H46B H 1.0321 0.4161 0.3481 0.072 Uiso 1 1 calc R . .
C47 C 1.0181(2) 0.3896(2) 0.25550(14) 0.0494(8) Uani 1 1 d . . .
H47A H 1.0738 0.4208 0.2512 0.059 Uiso 1 1 calc R . .
H47B H 1.0363 0.3379 0.2497 0.059 Uiso 1 1 calc R . .
C48 C 1.27045(18) 0.26532(14) -0.00836(13) 0.0313(6) Uani 1 1 d . . .
H48A H 1.2125 0.2610 -0.0358 0.038 Uiso 1 1 calc R . .
H48B H 1.2664 0.2307 0.0265 0.038 Uiso 1 1 calc R . .
C49 C 1.35528(19) 0.24865(16) -0.04374(13) 0.0344(6) Uani 1 1 d . . .
H49A H 1.3738 0.1966 -0.0392 0.041 Uiso 1 1 calc R . .
H49B H 1.3435 0.2601 -0.0882 0.041 Uiso 1 1 calc R . .
C50 C 1.42909(19) 0.29845(16) -0.01367(14) 0.0387(7) Uani 1 1 d . . .
H50A H 1.4592 0.2761 0.0243 0.046 Uiso 1 1 calc R . .
H50B H 1.4778 0.3106 -0.0425 0.046 Uiso 1 1 calc R . .
C51 C 1.37295(19) 0.36457(16) 0.00117(16) 0.0407(7) Uani 1 1 d . . .
H51A H 1.4028 0.3905 0.0374 0.049 Uiso 1 1 calc R . .
H51B H 1.3685 0.3987 -0.0344 0.049 Uiso 1 1 calc R . .
C52 C 1.2896(3) 0.7370(2) 0.0566(2) 0.0887(14) Uani 1 1 d U . .
H52A H 1.2690 0.7780 0.0292 0.106 Uiso 1 1 calc R . .
H52B H 1.3300 0.7042 0.0336 0.106 Uiso 1 1 calc R . .
C53 C 1.3418(3) 0.7651(3) 0.1117(2) 0.0868(13) Uani 1 1 d U . .
H53A H 1.3990 0.7356 0.1213 0.104 Uiso 1 1 calc R . .
H53B H 1.3603 0.8167 0.1056 0.104 Uiso 1 1 calc R . .
C54 C 1.2788(3) 0.7595(2) 0.16100(19) 0.0724(11) Uani 1 1 d U . .
H54A H 1.2706 0.8078 0.1807 0.087 Uiso 1 1 calc R . .
H54B H 1.3035 0.7245 0.1930 0.087 Uiso 1 1 calc R . .
C55 C 1.1878(2) 0.73273(18) 0.13101(15) 0.0477(8) Uani 1 1 d U . .
H55A H 1.1579 0.6972 0.1580 0.057 Uiso 1 1 calc R . .
H55B H 1.1441 0.7741 0.1222 0.057 Uiso 1 1 calc R . .
C56 C 1.3725(5) 0.9363(5) -0.0129(3) 0.150(2) Uani 1 1 d U . .
H56A H 1.4224 0.8997 -0.0184 0.179 Uiso 1 1 calc R . .
H56B H 1.3937 0.9842 -0.0281 0.179 Uiso 1 1 calc R . .
C57 C 1.2861(5) 0.9142(4) -0.0470(3) 0.133(2) Uani 1 1 d U . .
H57A H 1.2881 0.8615 -0.0576 0.159 Uiso 1 1 calc R . .
H57B H 1.2763 0.9428 -0.0857 0.159 Uiso 1 1 calc R . .
C58 C 1.2108(5) 0.9287(4) -0.0059(3) 0.135(2) Uani 1 1 d U . .
H58A H 1.1620 0.9605 -0.0263 0.161 Uiso 1 1 calc R . .
H58B H 1.1814 0.8825 0.0069 0.161 Uiso 1 1 calc R . .
C59 C 1.2580(4) 0.9652(4) 0.0464(3) 0.135(2) Uani 1 1 d U . .
H59A H 1.2545 1.0190 0.0409 0.162 Uiso 1 1 calc R . .
H59B H 1.2283 0.9522 0.0849 0.162 Uiso 1 1 calc R . .
Na1 Na 0.98144(6) 0.43656(5) 0.10636(4) 0.0198(2) Uani 1 1 d . . .


_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
Na2 O1 2.2745(17) 3_765 ?
Na2 O2 2.2918(17) . ?
Na2 O3 2.3423(17) . ?
Na2 O5 2.374(2) . ?
Na2 C19 2.758(2) . ?
Na2 C13 2.936(2) . ?
Na2 C14 3.088(2) . ?
Na2 Na3 3.1737(12) . ?
Na2 Na1 3.1923(12) 3_765 ?
Na2 Na1 4.1371(12) . ?
Na2 Na3 4.2002(12) 3_765 ?
Na3 O3 2.2802(17) 3_765 ?
Na3 O2 2.2986(17) . ?
Na3 O1 2.3663(18) 3_765 ?
Na3 O6 2.4258(19) . ?
Na3 C1 2.818(2) 3_765 ?
Na3 C19 2.921(2) 3_765 ?
Na3 C6 3.092(2) 3_765 ?
Na3 Na1 3.2319(12) . ?
Na3 Na1 4.1438(13) 3_765 ?
Na3 Na2 4.2002(12) 3_765 ?
O1 C1 1.333(3) . ?
O1 Na2 2.2745(17) 3_765 ?
O1 Na1 2.3153(18) . ?
O1 Na3 2.3664(18) 3_765 ?
O2 C13 1.331(3) . ?
O2 Na1 2.3527(17) . ?
O3 C19 1.329(3) . ?
O3 Na3 2.2803(17) 3_765 ?
O3 Na1 2.2814(17) 3_765 ?
O4 C47 1.428(4) . ?
O4 C44 1.439(3) . ?
O4 Na1 2.3979(19) . ?
O5 C52 1.394(4) . ?
O5 C55 1.431(3) . ?
O6 C51 1.434(3) . ?
O6 C48 1.441(3) . ?
O7 C56 1.405(7) . ?
O7 C59 1.438(7) . ?
C1 C6 1.425(3) . ?
C1 C2 1.435(3) . ?
C1 Na3 2.818(2) 3_765 ?
C1 Na1 2.935(2) . ?
C2 C3 1.388(3) . ?
C2 C20 1.544(3) . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 C24 1.537(3) . ?
C5 C6 1.397(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.547(3) . ?
C6 Na3 3.091(2) 3_765 ?
C7 C14 1.544(3) . ?
C7 C8 1.547(3) . ?
C7 Na1 3.057(2) . ?
C7 H2 1.0000 . ?
C8 C9 1.396(3) . ?
C8 C13 1.426(3) . ?
C8 Na1 3.032(2) . ?
C9 C10 1.384(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(3) . ?
C10 C32 1.542(3) . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.436(3) . ?
C12 C28 1.541(3) . ?
C13 Na1 2.792(2) . ?
C14 C15 1.394(3) . ?
C14 C19 1.427(3) . ?
C15 C16 1.380(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(3) . ?
C16 C36 1.531(3) . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.435(3) . ?
C18 C40 1.539(3) . ?
C19 Na3 2.921(2) 3_765 ?
C20 C22 1.526(3) . ?
C20 C23 1.528(3) . ?
C20 C21 1.531(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C27 1.528(3) . ?
C24 C25 1.532(4) . ?
C24 C26 1.534(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.534(4) . ?
C28 C30 1.535(4) . ?
C28 C31 1.536(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.527(4) . ?
C32 C35 1.531(4) . ?
C32 C34 1.534(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C39 1.491(4) . ?
C36 C38 1.513(4) . ?
C36 C37 1.538(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C43 1.527(3) . ?
C40 C41 1.530(4) . ?
C40 C42 1.536(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.502(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.485(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.486(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.508(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.508(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.496(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.458(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.445(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.498(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.454(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.465(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.443(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
Na1 O3 2.2813(17) 3_765 ?
Na1 Na2 3.1923(12) 3_765 ?
Na1 Na3 4.1437(13) 3_765 ?

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
O1 Na2 O2 94.02(6) 3_765 . ?
O1 Na2 O3 91.50(6) 3_765 . ?
O2 Na2 O3 110.32(6) . . ?
O1 Na2 O5 133.43(7) 3_765 . ?
O2 Na2 O5 105.66(7) . . ?
O3 Na2 O5 118.77(7) . . ?
O1 Na2 C19 119.41(7) 3_765 . ?
O2 Na2 C19 111.76(7) . . ?
O3 Na2 C19 28.76(6) . . ?
O5 Na2 C19 92.05(7) . . ?
O1 Na2 C13 119.80(7) 3_765 . ?
O2 Na2 C13 25.95(6) . . ?
O3 Na2 C13 109.47(6) . . ?
O5 Na2 C13 84.53(7) . . ?
C19 Na2 C13 98.24(7) . . ?
O1 Na2 C14 139.00(7) 3_765 . ?
O2 Na2 C14 88.52(6) . . ?
O3 Na2 C14 49.97(6) . . ?
O5 Na2 C14 84.28(7) . . ?
C19 Na2 C14 27.52(6) . . ?
C13 Na2 C14 71.25(6) . . ?
O1 Na2 Na3 48.08(4) 3_765 . ?
O2 Na2 Na3 46.35(4) . . ?
O3 Na2 Na3 110.96(5) . . ?
O5 Na2 Na3 129.65(6) . . ?
C19 Na2 Na3 134.06(6) . . ?
C13 Na2 Na3 71.81(5) . . ?
C14 Na2 Na3 125.55(5) . . ?
O1 Na2 Na1 46.46(4) 3_765 3_765 ?
O2 Na2 Na1 112.84(5) . 3_765 ?
O3 Na2 Na1 45.55(4) . 3_765 ?
O5 Na2 Na1 141.47(6) . 3_765 ?
C19 Na2 Na1 72.95(5) . 3_765 ?
C13 Na2 Na1 131.85(5) . 3_765 ?
C14 Na2 Na1 95.23(5) . 3_765 ?
Na3 Na2 Na1 81.22(3) . 3_765 ?
O1 Na2 Na1 88.45(5) 3_765 . ?
O2 Na2 Na1 27.42(4) . . ?
O3 Na2 Na1 83.67(4) . . ?
O5 Na2 Na1 126.71(6) . . ?
C19 Na2 Na1 91.56(5) . . ?
C13 Na2 Na1 42.40(5) . . ?
C14 Na2 Na1 75.43(5) . . ?
Na3 Na2 Na1 50.39(2) . . ?
Na1 Na2 Na1 89.79(3) 3_765 . ?
O1 Na2 Na3 87.40(5) 3_765 3_765 ?
O2 Na2 Na3 86.69(5) . 3_765 ?
O3 Na2 Na3 24.33(4) . 3_765 ?
O5 Na2 Na3 134.52(6) . 3_765 ?
C19 Na2 Na3 43.83(5) . 3_765 ?
C13 Na2 Na3 90.89(5) . 3_765 ?
C14 Na2 Na3 51.84(4) . 3_765 ?
Na3 Na2 Na3 90.67(3) . 3_765 ?
Na1 Na2 Na3 49.58(2) 3_765 3_765 ?
Na1 Na2 Na3 59.60(2) . 3_765 ?
O3 Na3 O2 90.93(6) 3_765 . ?
O3 Na3 O1 110.98(6) 3_765 3_765 ?
O2 Na3 O1 91.44(6) . 3_765 ?
O3 Na3 O6 105.49(6) 3_765 . ?
O2 Na3 O6 139.32(7) . . ?
O1 Na3 O6 115.49(6) 3_765 . ?
O3 Na3 C1 112.00(7) 3_765 3_765 ?
O2 Na3 C1 119.13(7) . 3_765 ?
O1 Na3 C1 28.09(6) 3_765 3_765 ?
O6 Na3 C1 89.22(7) . 3_765 ?
O3 Na3 C19 26.07(6) 3_765 3_765 ?
O2 Na3 C19 116.85(6) . 3_765 ?
O1 Na3 C19 110.48(6) 3_765 3_765 ?
O6 Na3 C19 83.11(6) . 3_765 ?
C1 Na3 C19 98.98(7) 3_765 3_765 ?
O3 Na3 C6 89.22(6) 3_765 3_765 ?
O2 Na3 C6 137.74(6) . 3_765 ?
O1 Na3 C6 49.79(6) 3_765 3_765 ?
O6 Na3 C6 80.52(6) . 3_765 ?
C1 Na3 C6 27.40(6) 3_765 3_765 ?
C19 Na3 C6 72.21(6) 3_765 3_765 ?
O3 Na3 Na2 110.25(5) 3_765 . ?
O2 Na3 Na2 46.17(4) . . ?
O1 Na3 Na2 45.66(4) 3_765 . ?
O6 Na3 Na2 143.89(6) . . ?
C1 Na3 Na2 72.98(5) 3_765 . ?
C19 Na3 Na2 129.77(5) 3_765 . ?
C6 Na3 Na2 94.78(5) 3_765 . ?
O3 Na3 Na1 44.90(4) 3_765 . ?
O2 Na3 Na1 46.68(4) . . ?
O1 Na3 Na1 112.02(5) 3_765 . ?
O6 Na3 Na1 131.18(6) . . ?
C1 Na3 Na1 133.88(6) 3_765 . ?
C19 Na3 Na1 70.36(5) 3_765 . ?
C6 Na3 Na1 125.35(5) 3_765 . ?
Na2 Na3 Na1 80.45(3) . . ?
O3 Na3 Na1 84.22(5) 3_765 3_765 ?
O2 Na3 Na1 86.00(5) . 3_765 ?
O1 Na3 Na1 27.41(4) 3_765 3_765 ?
O6 Na3 Na1 131.75(5) . 3_765 ?
C1 Na3 Na1 45.07(5) 3_765 3_765 ?
C19 Na3 Na1 89.15(5) 3_765 3_765 ?
C6 Na3 Na1 51.99(4) 3_765 3_765 ?
Na2 Na3 Na1 49.58(2) . 3_765 ?
Na1 Na3 Na1 89.13(3) . 3_765 ?
O3 Na3 Na2 25.04(4) 3_765 3_765 ?
O2 Na3 Na2 85.78(5) . 3_765 ?
O1 Na3 Na2 86.61(5) 3_765 3_765 ?
O6 Na3 Na2 123.58(5) . 3_765 ?
C1 Na3 Na2 93.31(5) 3_765 3_765 ?
C19 Na3 Na2 40.82(4) 3_765 3_765 ?
C6 Na3 Na2 76.98(4) 3_765 3_765 ?
Na2 Na3 Na2 89.33(3) . 3_765 ?
Na1 Na3 Na2 48.76(2) . 3_765 ?
Na1 Na3 Na2 59.44(2) 3_765 3_765 ?
C1 O1 Na2 164.06(14) . 3_765 ?
C1 O1 Na1 103.89(13) . . ?
Na2 O1 Na1 88.13(6) 3_765 . ?
C1 O1 Na3 95.16(12) . 3_765 ?
Na2 O1 Na3 86.27(6) 3_765 3_765 ?
Na1 O1 Na3 124.52(7) . 3_765 ?
C13 O2 Na2 105.16(13) . . ?
C13 O2 Na3 162.03(14) . . ?
Na2 O2 Na3 87.48(6) . . ?
C13 O2 Na1 94.49(12) . . ?
Na2 O2 Na1 125.93(7) . . ?
Na3 O2 Na1 88.02(6) . . ?
C19 O3 Na3 105.00(12) . 3_765 ?
C19 O3 Na1 159.05(14) . 3_765 ?
Na3 O3 Na1 90.23(6) 3_765 3_765 ?
C19 O3 Na2 93.25(12) . . ?
Na3 O3 Na2 130.63(7) 3_765 . ?
Na1 O3 Na2 87.32(6) 3_765 . ?
C47 O4 C44 108.2(2) . . ?
C47 O4 Na1 120.09(16) . . ?
C44 O4 Na1 124.81(15) . . ?
C52 O5 C55 105.1(2) . . ?
C52 O5 Na2 130.1(2) . . ?
C55 O5 Na2 124.61(16) . . ?
C51 O6 C48 108.33(19) . . ?
C51 O6 Na3 116.67(15) . . ?
C48 O6 Na3 128.37(15) . . ?
C56 O7 C59 102.0(5) . . ?
O1 C1 C6 120.13(19) . . ?
O1 C1 C2 121.73(19) . . ?
C6 C1 C2 118.14(19) . . ?
O1 C1 Na3 56.74(10) . 3_765 ?
C6 C1 Na3 87.04(13) . 3_765 ?
C2 C1 Na3 126.97(15) . 3_765 ?
O1 C1 Na1 49.97(10) . . ?
C6 C1 Na1 92.08(13) . . ?
C2 C1 Na1 128.89(15) . . ?
Na3 C1 Na1 92.11(6) 3_765 . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 C20 119.41(19) . . ?
C1 C2 C20 121.79(19) . . ?
C2 C3 C4 123.7(2) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C5 C4 C3 116.7(2) . . ?
C5 C4 C24 123.4(2) . . ?
C3 C4 C24 119.6(2) . . ?
C4 C5 C6 123.3(2) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 119.13(19) . . ?
C5 C6 C7 120.42(19) . . ?
C1 C6 C7 120.39(18) . . ?
C5 C6 Na3 131.96(15) . 3_765 ?
C1 C6 Na3 65.56(11) . 3_765 ?
C7 C6 Na3 77.25(11) . 3_765 ?
C14 C7 C6 112.75(17) . . ?
C14 C7 C8 111.85(17) . . ?
C6 C7 C8 113.33(17) . . ?
C14 C7 Na1 154.24(14) . . ?
C6 C7 Na1 85.24(12) . . ?
C8 C7 Na1 74.39(11) . . ?
C14 C7 H2 106.1 . . ?
C6 C7 H2 106.1 . . ?
C8 C7 H2 106.1 . . ?
Na1 C7 H2 49.4 . . ?
C9 C8 C13 119.4(2) . . ?
C9 C8 C7 120.35(19) . . ?
C13 C8 C7 120.10(19) . . ?
C9 C8 Na1 132.72(15) . . ?
C13 C8 Na1 66.63(12) . . ?
C7 C8 Na1 76.17(11) . . ?
C10 C9 C8 123.0(2) . . ?
C10 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C9 C10 C11 116.7(2) . . ?
C9 C10 C32 122.7(2) . . ?
C11 C10 C32 120.4(2) . . ?
C12 C11 C10 123.9(2) . . ?
C12 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C11 C12 C13 118.8(2) . . ?
C11 C12 C28 119.9(2) . . ?
C13 C12 C28 121.3(2) . . ?
O2 C13 C8 120.17(19) . . ?
O2 C13 C12 121.9(2) . . ?
C8 C13 C12 117.9(2) . . ?
O2 C13 Na1 57.14(10) . . ?
C8 C13 Na1 85.41(13) . . ?
C12 C13 Na1 129.40(15) . . ?
O2 C13 Na2 48.89(10) . . ?
C8 C13 Na2 95.06(13) . . ?
C12 C13 Na2 125.71(15) . . ?
Na1 C13 Na2 92.45(7) . . ?
C15 C14 C19 119.1(2) . . ?
C15 C14 C7 121.41(19) . . ?
C19 C14 C7 119.47(18) . . ?
C15 C14 Na2 130.89(15) . . ?
C19 C14 Na2 63.25(11) . . ?
C7 C14 Na2 78.55(11) . . ?
C16 C15 C14 123.5(2) . . ?
C16 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C15 C16 C17 116.8(2) . . ?
C15 C16 C36 122.3(2) . . ?
C17 C16 C36 120.7(2) . . ?
C16 C17 C18 123.6(2) . . ?
C16 C17 H17 118.2 . . ?
C18 C17 H17 118.2 . . ?
C17 C18 C19 119.0(2) . . ?
C17 C18 C40 120.4(2) . . ?
C19 C18 C40 120.58(19) . . ?
O3 C19 C14 120.33(19) . . ?
O3 C19 C18 121.76(19) . . ?
C14 C19 C18 117.91(19) . . ?
O3 C19 Na2 57.99(10) . . ?
C14 C19 Na2 89.23(13) . . ?
C18 C19 Na2 123.57(14) . . ?
O3 C19 Na3 48.93(10) . 3_765 ?
C14 C19 Na3 93.99(13) . 3_765 ?
C18 C19 Na3 127.35(15) . 3_765 ?
Na2 C19 Na3 95.35(7) . 3_765 ?
C22 C20 C23 107.2(2) . . ?
C22 C20 C21 110.2(2) . . ?
C23 C20 C21 106.5(2) . . ?
C22 C20 C2 109.21(19) . . ?
C23 C20 C2 112.68(19) . . ?
C21 C20 C2 110.91(19) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C24 C25 108.7(2) . . ?
C27 C24 C26 107.7(2) . . ?
C25 C24 C26 109.8(2) . . ?
C27 C24 C4 112.22(19) . . ?
C25 C24 C4 107.50(19) . . ?
C26 C24 C4 110.9(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 109.2(2) . . ?
C29 C28 C31 107.5(2) . . ?
C30 C28 C31 106.3(2) . . ?
C29 C28 C12 110.9(2) . . ?
C30 C28 C12 110.1(2) . . ?
C31 C28 C12 112.7(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C35 108.1(2) . . ?
C33 C32 C34 107.8(2) . . ?
C35 C32 C34 109.4(2) . . ?
C33 C32 C10 112.2(2) . . ?
C35 C32 C10 111.0(2) . . ?
C34 C32 C10 108.3(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C39 C36 C38 108.1(3) . . ?
C39 C36 C16 112.8(2) . . ?
C38 C36 C16 112.0(2) . . ?
C39 C36 C37 108.6(3) . . ?
C38 C36 C37 107.3(3) . . ?
C16 C36 C37 107.8(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C40 C41 109.7(2) . . ?
C43 C40 C42 107.3(2) . . ?
C41 C40 C42 106.6(2) . . ?
C43 C40 C18 109.46(19) . . ?
C41 C40 C18 111.09(19) . . ?
C42 C40 C18 112.52(19) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O4 C44 C45 106.8(2) . . ?
O4 C44 H44A 110.4 . . ?
C45 C44 H44A 110.4 . . ?
O4 C44 H44B 110.4 . . ?
C45 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
C46 C45 C44 103.2(2) . . ?
C46 C45 H45A 111.1 . . ?
C44 C45 H45A 111.1 . . ?
C46 C45 H45B 111.1 . . ?
C44 C45 H45B 111.1 . . ?
H45A C45 H45B 109.1 . . ?
C45 C46 C47 103.6(3) . . ?
C45 C46 H46A 111.0 . . ?
C47 C46 H46A 111.0 . . ?
C45 C46 H46B 111.0 . . ?
C47 C46 H46B 111.0 . . ?
H46A C46 H46B 109.0 . . ?
O4 C47 C46 107.7(2) . . ?
O4 C47 H47A 110.2 . . ?
C46 C47 H47A 110.2 . . ?
O4 C47 H47B 110.2 . . ?
C46 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
O6 C48 C49 106.8(2) . . ?
O6 C48 H48A 110.4 . . ?
C49 C48 H48A 110.4 . . ?
O6 C48 H48B 110.4 . . ?
C49 C48 H48B 110.4 . . ?
H48A C48 H48B 108.6 . . ?
C50 C49 C48 102.8(2) . . ?
C50 C49 H49A 111.2 . . ?
C48 C49 H49A 111.2 . . ?
C50 C49 H49B 111.2 . . ?
C48 C49 H49B 111.2 . . ?
H49A C49 H49B 109.1 . . ?
C51 C50 C49 102.1(2) . . ?
C51 C50 H50A 111.3 . . ?
C49 C50 H50A 111.3 . . ?
C51 C50 H50B 111.3 . . ?
C49 C50 H50B 111.3 . . ?
H50A C50 H50B 109.2 . . ?
O6 C51 C50 106.9(2) . . ?
O6 C51 H51A 110.3 . . ?
C50 C51 H51A 110.3 . . ?
O6 C51 H51B 110.3 . . ?
C50 C51 H51B 110.3 . . ?
H51A C51 H51B 108.6 . . ?
O5 C52 C53 108.7(3) . . ?
O5 C52 H52A 109.9 . . ?
C53 C52 H52A 109.9 . . ?
O5 C52 H52B 109.9 . . ?
C53 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C54 C53 C52 105.6(3) . . ?
C54 C53 H53A 110.6 . . ?
C52 C53 H53A 110.6 . . ?
C54 C53 H53B 110.6 . . ?
C52 C53 H53B 110.6 . . ?
H53A C53 H53B 108.7 . . ?
C53 C54 C55 105.6(3) . . ?
C53 C54 H54A 110.6 . . ?
C55 C54 H54A 110.6 . . ?
C53 C54 H54B 110.6 . . ?
C55 C54 H54B 110.6 . . ?
H54A C54 H54B 108.8 . . ?
O5 C55 C54 105.1(3) . . ?
O5 C55 H55A 110.7 . . ?
C54 C55 H55A 110.7 . . ?
O5 C55 H55B 110.7 . . ?
C54 C55 H55B 110.7 . . ?
H55A C55 H55B 108.8 . . ?
O7 C56 C57 107.7(5) . . ?
O7 C56 H56A 110.2 . . ?
C57 C56 H56A 110.2 . . ?
O7 C56 H56B 110.2 . . ?
C57 C56 H56B 110.2 . . ?
H56A C56 H56B 108.5 . . ?
C56 C57 C58 105.9(5) . . ?
C56 C57 H57A 110.6 . . ?
C58 C57 H57A 110.6 . . ?
C56 C57 H57B 110.6 . . ?
C58 C57 H57B 110.6 . . ?
H57A C57 H57B 108.7 . . ?
C59 C58 C57 103.7(5) . . ?
C59 C58 H58A 111.0 . . ?
C57 C58 H58A 111.0 . . ?
C59 C58 H58B 111.0 . . ?
C57 C58 H58B 111.0 . . ?
H58A C58 H58B 109.0 . . ?
O7 C59 C58 107.3(5) . . ?
O7 C59 H59A 110.2 . . ?
C58 C59 H59A 110.2 . . ?
O7 C59 H59B 110.2 . . ?
C58 C59 H59B 110.2 . . ?
H59A C59 H59B 108.5 . . ?
O3 Na1 O1 92.03(6) 3_765 . ?
O3 Na1 O2 89.54(6) 3_765 . ?
O1 Na1 O2 114.63(6) . . ?
O3 Na1 O4 135.40(7) 3_765 . ?
O1 Na1 O4 107.69(7) . . ?
O2 Na1 O4 115.61(7) . . ?
O3 Na1 C13 117.50(7) 3_765 . ?
O1 Na1 C13 114.96(7) . . ?
O2 Na1 C13 28.37(6) . . ?
O4 Na1 C13 90.28(7) . . ?
O3 Na1 C1 118.14(7) 3_765 . ?
O1 Na1 C1 26.15(6) . . ?
O2 Na1 C1 113.01(6) . . ?
O4 Na1 C1 86.61(7) . . ?
C13 Na1 C1 100.70(7) . . ?
O3 Na1 C8 137.08(6) 3_765 . ?
O1 Na1 C8 91.32(6) . . ?
O2 Na1 C8 50.80(6) . . ?
O4 Na1 C8 83.31(6) . . ?
C13 Na1 C8 27.95(6) . . ?
C1 Na1 C8 73.30(6) . . ?
O3 Na1 C7 124.40(6) 3_765 . ?
O1 Na1 C7 63.27(6) . . ?
O2 Na1 C7 62.84(6) . . ?
O4 Na1 C7 100.14(7) . . ?
C13 Na1 C7 52.04(6) . . ?
C1 Na1 C7 50.93(6) . . ?
C8 Na1 C7 29.44(6) . . ?
O3 Na1 Na2 47.14(4) 3_765 3_765 ?
O1 Na1 Na2 45.41(4) . 3_765 ?
O2 Na1 Na2 112.63(5) . 3_765 ?
O4 Na1 Na2 131.61(6) . 3_765 ?
C13 Na1 Na2 134.99(6) . 3_765 ?
C1 Na1 Na2 71.23(5) . 3_765 ?
C8 Na1 Na2 126.81(5) . 3_765 ?
C7 Na1 Na2 98.02(5) . 3_765 ?
O3 Na1 Na3 44.87(4) 3_765 . ?
O1 Na1 Na3 114.23(5) . . ?
O2 Na1 Na3 45.30(4) . . ?
O4 Na1 Na3 138.08(6) . . ?
C13 Na1 Na3 72.70(5) . . ?
C1 Na1 Na3 133.40(5) . . ?
C8 Na1 Na3 95.67(5) . . ?
C7 Na1 Na3 98.63(5) . . ?
Na2 Na1 Na3 81.66(3) 3_765 . ?
O3 Na1 Na2 83.80(5) 3_765 . ?
O1 Na1 Na2 88.77(5) . . ?
O2 Na1 Na2 26.65(4) . . ?
O4 Na1 Na2 134.55(6) . . ?
C13 Na1 Na2 45.15(5) . . ?
C1 Na1 Na2 92.88(5) . . ?
C8 Na1 Na2 53.51(4) . . ?
C7 Na1 Na2 49.48(4) . . ?
Na2 Na1 Na2 90.21(3) 3_765 . ?
Na3 Na1 Na2 49.16(2) . . ?
O3 Na1 Na3 85.46(5) 3_765 3_765 ?
O1 Na1 Na3 28.07(4) . 3_765 ?
O2 Na1 Na3 87.29(4) . 3_765 ?
O4 Na1 Na3 129.17(5) . 3_765 ?
C13 Na1 Na3 94.16(5) . 3_765 ?
C1 Na1 Na3 42.82(4) . 3_765 ?
C8 Na1 Na3 77.93(5) . 3_765 ?
C7 Na1 Na3 48.83(4) . 3_765 ?
Na2 Na1 Na3 49.19(2) 3_765 3_765 ?
Na3 Na1 Na3 90.87(3) . 3_765 ?
Na2 Na1 Na3 60.96(2) . 3_765 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.055
