# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_110928c
_database_code_depnum_ccdc_archive 'CCDC 868725'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H74 Cl3 La O19 P4'
_chemical_formula_weight         1059.99

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.1400(11)
_cell_length_b                   14.9259(13)
_cell_length_c                   16.2591(15)
_cell_angle_alpha                113.440(2)
_cell_angle_beta                 103.8080(10)
_cell_angle_gamma                91.4690(10)
_cell_volume                     2600.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4341
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      24.846

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6242
_exptl_absorpt_correction_T_max  0.6809
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13536
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         25.02
_reflns_number_total             9044
_reflns_number_gt                6307
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0631P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9044
_refine_ls_number_parameters     494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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
La1 La 0.36046(2) 0.60199(2) 0.68604(2) 0.03653(11) Uani 1 1 d . . .
Cl1 Cl 0.32897(15) 0.64816(11) 0.87015(10) 0.0635(4) Uani 1 1 d . . .
Cl2 Cl 0.73284(13) 0.69096(12) 0.67057(12) 0.0700(5) Uani 1 1 d . . .
Cl3 Cl 0.62769(15) 0.36273(12) 0.59809(10) 0.0661(4) Uani 1 1 d . . .
O1 O 0.5098(3) 0.7524(2) 0.7993(2) 0.0472(9) Uani 1 1 d . . .
O2 O 0.6005(3) 0.8693(3) 0.9669(3) 0.0610(11) Uani 1 1 d . . .
O3 O 0.5661(3) 0.9375(3) 0.8508(3) 0.0562(10) Uani 1 1 d . . .
O4 O 0.2566(3) 0.7496(2) 0.7156(2) 0.0462(9) Uani 1 1 d . . .
O5 O 0.1673(3) 0.8910(3) 0.8131(3) 0.0857(16) Uani 1 1 d . . .
O6 O 0.3108(4) 0.9258(3) 0.7405(3) 0.0778(14) Uani 1 1 d . . .
O7 O 0.3539(3) 0.4420(3) 0.7056(2) 0.0514(9) Uani 1 1 d . . .
O8 O 0.4479(4) 0.3536(4) 0.8048(4) 0.0955(17) Uani 1 1 d . . .
O9 O 0.2879(4) 0.2626(3) 0.6640(3) 0.0756(13) Uani 1 1 d . . .
O10 O 0.0635(3) 0.3872(3) 0.6787(3) 0.0584(10) Uani 1 1 d . . .
O11 O 0.0618(4) 0.2687(3) 0.7572(3) 0.0682(12) Uani 1 1 d . . .
O12 O 0.0409(4) 0.4408(3) 0.8421(3) 0.0680(12) Uani 1 1 d . . .
O13 O 0.1493(3) 0.5348(3) 0.6445(3) 0.0525(10) Uani 1 1 d . . .
H13F H 0.1305 0.4874 0.6570 0.063 Uiso 1 1 d R . .
H13G H 0.0886 0.5570 0.6266 0.063 Uiso 1 1 d R . .
O14 O 0.2330(3) 0.5923(3) 0.5250(2) 0.0491(9) Uani 1 1 d . . .
H14E H 0.1868 0.5394 0.4919 0.059 Uiso 1 1 d R . .
H14F H 0.2699 0.6034 0.4909 0.059 Uiso 1 1 d R . .
O15 O 0.4640(3) 0.6899(3) 0.6122(3) 0.0560(10) Uani 1 1 d . . .
H15C H 0.5360 0.6898 0.6264 0.067 Uiso 1 1 d R . .
H15D H 0.4405 0.6753 0.5542 0.067 Uiso 1 1 d R . .
O16 O 0.3925(3) 0.4608(3) 0.5403(2) 0.0596(11) Uani 1 1 d . . .
H16F H 0.4529 0.4376 0.5569 0.072 Uiso 1 1 d R . .
H16G H 0.3574 0.4221 0.4846 0.072 Uiso 1 1 d R . .
O17 O 0.5682(3) 0.5644(3) 0.7228(3) 0.0546(10) Uani 1 1 d . . .
H17F H 0.6095 0.6041 0.7132 0.066 Uiso 1 1 d R . .
H17G H 0.5790 0.5061 0.6909 0.066 Uiso 1 1 d R . .
O18 O 0.9303(3) 0.5907(3) 0.5876(3) 0.0647(11) Uani 1 1 d . . .
H18C H 0.8780 0.6209 0.6091 0.078 Uiso 1 1 d R . .
H18D H 0.9624 0.6247 0.5664 0.078 Uiso 1 1 d R . .
O19 O 0.0462(4) 0.6947(3) 0.5148(3) 0.0774(13) Uani 1 1 d . . .
H19F H 0.0106 0.6721 0.4573 0.093 Uiso 1 1 d R . .
H19G H 0.1042 0.6648 0.5206 0.093 Uiso 1 1 d R . .
P1 P 0.51927(12) 0.85282(10) 0.87000(10) 0.0429(3) Uani 1 1 d . . .
P2 P 0.27382(12) 0.85450(10) 0.78081(10) 0.0462(4) Uani 1 1 d . . .
P3 P 0.33946(14) 0.36788(12) 0.74194(12) 0.0546(4) Uani 1 1 d . . .
P4 P 0.09592(14) 0.37353(12) 0.76535(11) 0.0532(4) Uani 1 1 d . . .
C1 C 0.3837(4) 0.8860(4) 0.8857(3) 0.0436(13) Uani 1 1 d . . .
H1A H 0.3600 0.8540 0.9214 0.052 Uiso 1 1 calc R . .
H1B H 0.3922 0.9566 0.9222 0.052 Uiso 1 1 calc R . .
C2 C 0.6237(7) 0.7903(5) 0.9971(6) 0.086(2) Uani 1 1 d . . .
H2 H 0.5769 0.7288 0.9499 0.104 Uiso 1 1 calc R . .
C3 C 0.5963(11) 0.8140(7) 1.0833(7) 0.149(5) Uani 1 1 d . . .
H3A H 0.6522 0.8662 1.1323 0.224 Uiso 1 1 calc R . .
H3B H 0.5966 0.7569 1.0967 0.224 Uiso 1 1 calc R . .
H3C H 0.5218 0.8349 1.0790 0.224 Uiso 1 1 calc R . .
C4 C 0.7477(10) 0.7820(9) 1.0015(9) 0.182(5) Uani 1 1 d . . .
H4A H 0.7944 0.8337 1.0577 0.272 Uiso 1 1 calc R . .
H4B H 0.7638 0.7878 0.9486 0.272 Uiso 1 1 calc R . .
H4C H 0.7642 0.7192 1.0009 0.272 Uiso 1 1 calc R . .
C5 C 0.6764(5) 0.9425(5) 0.8286(4) 0.0646(17) Uani 1 1 d . . .
H5 H 0.7075 0.8802 0.8181 0.077 Uiso 1 1 calc R . .
C6 C 0.6559(7) 0.9603(6) 0.7423(6) 0.101(3) Uani 1 1 d . . .
H6A H 0.5998 0.9089 0.6927 0.151 Uiso 1 1 calc R . .
H6B H 0.7262 0.9606 0.7250 0.151 Uiso 1 1 calc R . .
H6C H 0.6287 1.0228 0.7537 0.151 Uiso 1 1 calc R . .
C7 C 0.7554(6) 1.0240(6) 0.9106(5) 0.108(3) Uani 1 1 d . . .
H7A H 0.7165 1.0807 0.9310 0.162 Uiso 1 1 calc R . .
H7B H 0.8210 1.0406 0.8935 0.162 Uiso 1 1 calc R . .
H7C H 0.7799 1.0033 0.9602 0.162 Uiso 1 1 calc R . .
C8 C 0.0548(5) 0.8319(5) 0.7790(5) 0.0668(18) Uani 1 1 d . . .
H8 H 0.0513 0.7731 0.7222 0.080 Uiso 1 1 calc R . .
C9 C 0.0357(9) 0.8030(8) 0.8514(8) 0.157(5) Uani 1 1 d . . .
H9A H 0.0476 0.8605 0.9088 0.236 Uiso 1 1 calc R . .
H9B H 0.0883 0.7585 0.8600 0.236 Uiso 1 1 calc R . .
H9C H -0.0414 0.7709 0.8327 0.236 Uiso 1 1 calc R . .
C10 C -0.0293(7) 0.8950(7) 0.7584(8) 0.141(4) Uani 1 1 d . . .
H10A H -0.1030 0.8561 0.7254 0.211 Uiso 1 1 calc R . .
H10B H -0.0055 0.9234 0.7207 0.211 Uiso 1 1 calc R . .
H10C H -0.0342 0.9467 0.8156 0.211 Uiso 1 1 calc R . .
C11 C 0.2528(8) 0.9153(6) 0.6472(6) 0.091(2) Uani 1 1 d . . .
H11 H 0.1971 0.8553 0.6158 0.109 Uiso 1 1 calc R . .
C12 C 0.1925(9) 1.0006(8) 0.6555(7) 0.142(4) Uani 1 1 d . . .
H12A H 0.1508 1.0120 0.7012 0.213 Uiso 1 1 calc R . .
H12B H 0.1402 0.9883 0.5964 0.213 Uiso 1 1 calc R . .
H12C H 0.2470 1.0576 0.6743 0.213 Uiso 1 1 calc R . .
C13 C 0.3385(10) 0.9059(8) 0.5974(7) 0.142(4) Uani 1 1 d . . .
H13A H 0.3939 0.9641 0.6284 0.213 Uiso 1 1 calc R . .
H13B H 0.3027 0.8978 0.5350 0.213 Uiso 1 1 calc R . .
H13C H 0.3759 0.8495 0.5955 0.213 Uiso 1 1 calc R . .
C14 C 0.2459(5) 0.3969(5) 0.8166(4) 0.0580(16) Uani 1 1 d . . .
H14A H 0.2634 0.3607 0.8551 0.070 Uiso 1 1 calc R . .
H14B H 0.2651 0.4664 0.8580 0.070 Uiso 1 1 calc R . .
C15 C 0.5681(7) 0.3904(6) 0.8227(6) 0.086(2) Uani 1 1 d . . .
H15 H 0.5770 0.4073 0.7720 0.103 Uiso 1 1 calc R . .
C16 C 0.5970(10) 0.4791(9) 0.9096(8) 0.167(5) Uani 1 1 d . . .
H16A H 0.5712 0.5341 0.8976 0.250 Uiso 1 1 calc R . .
H16B H 0.6784 0.4916 0.9361 0.250 Uiso 1 1 calc R . .
H16C H 0.5603 0.4700 0.9525 0.250 Uiso 1 1 calc R . .
C17 C 0.6352(10) 0.3100(9) 0.8247(8) 0.173(5) Uani 1 1 d . . .
H17A H 0.6279 0.2945 0.8752 0.259 Uiso 1 1 calc R . .
H17B H 0.7143 0.3305 0.8332 0.259 Uiso 1 1 calc R . .
H17C H 0.6071 0.2528 0.7669 0.259 Uiso 1 1 calc R . .
C18 C 0.2954(10) 0.2295(6) 0.5659(6) 0.103(3) Uani 1 1 d . . .
H18 H 0.3094 0.2862 0.5519 0.124 Uiso 1 1 calc R . .
C19 C 0.1862(12) 0.1713(10) 0.5076(9) 0.192(6) Uani 1 1 d . . .
H19A H 0.1915 0.1359 0.4451 0.287 Uiso 1 1 calc R . .
H19B H 0.1284 0.2141 0.5078 0.287 Uiso 1 1 calc R . .
H19C H 0.1663 0.1255 0.5313 0.287 Uiso 1 1 calc R . .
C20 C 0.3914(10) 0.1693(9) 0.5577(8) 0.187(6) Uani 1 1 d . . .
H20A H 0.3666 0.1051 0.5521 0.280 Uiso 1 1 calc R . .
H20B H 0.4547 0.2010 0.6122 0.280 Uiso 1 1 calc R . .
H20C H 0.4148 0.1631 0.5035 0.280 Uiso 1 1 calc R . .
C21 C -0.0588(7) 0.2278(6) 0.7298(7) 0.097(3) Uani 1 1 d . . .
H21 H -0.1081 0.2793 0.7328 0.116 Uiso 1 1 calc R . .
C22 C -0.0719(9) 0.1858(8) 0.7938(7) 0.154(5) Uani 1 1 d . . .
H22A H -0.0344 0.1278 0.7820 0.231 Uiso 1 1 calc R . .
H22B H -0.1518 0.1685 0.7853 0.231 Uiso 1 1 calc R . .
H22C H -0.0381 0.2331 0.8566 0.231 Uiso 1 1 calc R . .
C23 C -0.0849(11) 0.1507(10) 0.6353(8) 0.196(6) Uani 1 1 d . . .
H23A H -0.0618 0.0904 0.6374 0.293 Uiso 1 1 calc R . .
H23B H -0.0444 0.1700 0.5997 0.293 Uiso 1 1 calc R . .
H23C H -0.1657 0.1410 0.6067 0.293 Uiso 1 1 calc R . .
C24 C 0.0147(6) 0.5391(5) 0.8507(5) 0.0706(18) Uani 1 1 d . . .
H24 H 0.0596 0.5621 0.8184 0.085 Uiso 1 1 calc R . .
C25 C 0.0518(9) 0.6058(6) 0.9529(6) 0.118(3) Uani 1 1 d . . .
H25A H 0.0304 0.6700 0.9624 0.177 Uiso 1 1 calc R . .
H25B H 0.1334 0.6111 0.9756 0.177 Uiso 1 1 calc R . .
H25C H 0.0153 0.5790 0.9860 0.177 Uiso 1 1 calc R . .
C26 C -0.1107(8) 0.5296(7) 0.8039(7) 0.135(4) Uani 1 1 d . . .
H26A H -0.1553 0.5124 0.8382 0.202 Uiso 1 1 calc R . .
H26B H -0.1284 0.4792 0.7415 0.202 Uiso 1 1 calc R . .
H26C H -0.1284 0.5913 0.8021 0.202 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
La1 O4 2.503(3) . ?
La1 O7 2.534(3) . ?
La1 O13 2.557(3) . ?
La1 O1 2.574(3) . ?
La1 O15 2.575(3) . ?
La1 O17 2.579(4) . ?
La1 O16 2.592(3) . ?
La1 O14 2.651(3) . ?
La1 Cl1 2.9155(14) . ?
O1 P1 1.463(3) . ?
O2 C2 1.456(8) . ?
O2 P1 1.566(4) . ?
O3 C5 1.475(7) . ?
O3 P1 1.543(4) . ?
O4 P2 1.475(4) . ?
O5 C8 1.462(7) . ?
O5 P2 1.543(4) . ?
O6 C11 1.455(8) . ?
O6 P2 1.561(4) . ?
O7 P3 1.470(4) . ?
O8 C15 1.464(8) . ?
O8 P3 1.539(5) . ?
O9 C18 1.497(9) . ?
O9 P3 1.566(5) . ?
O10 P4 1.466(4) . ?
O11 C21 1.464(9) . ?
O11 P4 1.553(4) . ?
O12 C24 1.468(7) . ?
O12 P4 1.564(4) . ?
O13 H13F 0.8500 . ?
O13 H13G 0.8500 . ?
O14 H14E 0.8500 . ?
O14 H14F 0.8500 . ?
O15 H15C 0.8500 . ?
O15 H15D 0.8501 . ?
O16 H16F 0.8499 . ?
O16 H16G 0.8500 . ?
O17 H17F 0.8501 . ?
O17 H17G 0.8500 . ?
O18 H18C 0.8500 . ?
O18 H18D 0.8500 . ?
O19 H19F 0.8499 . ?
O19 H19G 0.8500 . ?
P1 C1 1.778(5) . ?
P2 C1 1.776(5) . ?
P3 C14 1.794(6) . ?
P4 C14 1.773(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.427(11) . ?
C2 C4 1.501(12) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C7 1.489(9) . ?
C5 C6 1.496(9) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.468(11) . ?
C8 C10 1.477(9) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C13 1.441(12) . ?
C11 C12 1.460(11) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.458(12) . ?
C15 C17 1.473(11) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.448(14) . ?
C18 C20 1.488(14) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.447(11) . ?
C21 C23 1.458(13) . ?
C21 H21 0.9800 . ?
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 1.503(10) . ?
C24 C26 1.505(10) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
O4 La1 O7 139.18(12) . . ?
O4 La1 O13 74.73(12) . . ?
O7 La1 O13 73.01(12) . . ?
O4 La1 O1 73.61(11) . . ?
O7 La1 O1 121.86(12) . . ?
O13 La1 O1 142.09(11) . . ?
O4 La1 O15 81.08(12) . . ?
O7 La1 O15 139.52(12) . . ?
O13 La1 O15 130.37(11) . . ?
O1 La1 O15 63.48(11) . . ?
O4 La1 O17 138.24(12) . . ?
O7 La1 O17 72.73(12) . . ?
O13 La1 O17 145.26(12) . . ?
O1 La1 O17 65.01(11) . . ?
O15 La1 O17 75.95(12) . . ?
O4 La1 O16 135.69(11) . . ?
O7 La1 O16 70.34(12) . . ?
O13 La1 O16 92.69(12) . . ?
O1 La1 O16 124.70(12) . . ?
O15 La1 O16 75.47(12) . . ?
O17 La1 O16 70.47(12) . . ?
O4 La1 O14 70.92(11) . . ?
O7 La1 O14 115.21(11) . . ?
O13 La1 O14 64.68(11) . . ?
O1 La1 O14 121.84(11) . . ?
O15 La1 O14 66.65(11) . . ?
O17 La1 O14 127.39(11) . . ?
O16 La1 O14 65.39(11) . . ?
O4 La1 Cl1 76.76(8) . . ?
O7 La1 Cl1 73.01(9) . . ?
O13 La1 Cl1 78.78(9) . . ?
O1 La1 Cl1 74.15(8) . . ?
O15 La1 Cl1 136.21(9) . . ?
O17 La1 Cl1 96.54(9) . . ?
O16 La1 Cl1 143.27(9) . . ?
O14 La1 Cl1 136.06(8) . . ?
P1 O1 La1 141.4(2) . . ?
C2 O2 P1 123.5(4) . . ?
C5 O3 P1 123.7(4) . . ?
P2 O4 La1 139.3(2) . . ?
C8 O5 P2 124.8(4) . . ?
C11 O6 P2 121.5(4) . . ?
P3 O7 La1 162.7(2) . . ?
C15 O8 P3 129.9(4) . . ?
C18 O9 P3 123.0(4) . . ?
C21 O11 P4 120.6(4) . . ?
C24 O12 P4 122.3(4) . . ?
La1 O13 H13F 119.9 . . ?
La1 O13 H13G 131.2 . . ?
H13F O13 H13G 108.1 . . ?
La1 O14 H14E 115.0 . . ?
La1 O14 H14F 115.1 . . ?
H14E O14 H14F 108.4 . . ?
La1 O15 H15C 112.9 . . ?
La1 O15 H15D 120.0 . . ?
H15C O15 H15D 108.4 . . ?
La1 O16 H16F 108.8 . . ?
La1 O16 H16G 141.3 . . ?
H16F O16 H16G 108.3 . . ?
La1 O17 H17F 107.4 . . ?
La1 O17 H17G 115.7 . . ?
H17F O17 H17G 108.1 . . ?
H18C O18 H18D 108.5 . . ?
H19F O19 H19G 108.3 . . ?
O1 P1 O3 117.3(2) . . ?
O1 P1 O2 112.8(2) . . ?
O3 P1 O2 103.3(2) . . ?
O1 P1 C1 112.0(2) . . ?
O3 P1 C1 102.0(2) . . ?
O2 P1 C1 108.4(2) . . ?
O4 P2 O5 114.2(2) . . ?
O4 P2 O6 113.5(2) . . ?
O5 P2 O6 105.8(3) . . ?
O4 P2 C1 114.4(2) . . ?
O5 P2 C1 104.5(3) . . ?
O6 P2 C1 103.2(2) . . ?
O7 P3 O8 116.3(3) . . ?
O7 P3 O9 113.6(2) . . ?
O8 P3 O9 105.7(3) . . ?
O7 P3 C14 113.4(3) . . ?
O8 P3 C14 101.4(3) . . ?
O9 P3 C14 105.1(3) . . ?
O10 P4 O11 116.1(2) . . ?
O10 P4 O12 113.7(2) . . ?
O11 P4 O12 103.0(2) . . ?
O10 P4 C14 112.8(2) . . ?
O11 P4 C14 103.8(3) . . ?
O12 P4 C14 106.4(3) . . ?
P2 C1 P1 114.7(3) . . ?
P2 C1 H1A 108.6 . . ?
P1 C1 H1A 108.6 . . ?
P2 C1 H1B 108.6 . . ?
P1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C3 C2 O2 109.6(7) . . ?
C3 C2 C4 114.8(8) . . ?
O2 C2 C4 104.0(7) . . ?
C3 C2 H2 109.4 . . ?
O2 C2 H2 109.4 . . ?
C4 C2 H2 109.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C7 107.0(5) . . ?
O3 C5 C6 108.3(6) . . ?
C7 C5 C6 112.4(7) . . ?
O3 C5 H5 109.7 . . ?
C7 C5 H5 109.7 . . ?
C6 C5 H5 109.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O5 C8 C9 108.9(6) . . ?
O5 C8 C10 106.3(6) . . ?
C9 C8 C10 111.7(8) . . ?
O5 C8 H8 110.0 . . ?
C9 C8 H8 110.0 . . ?
C10 C8 H8 110.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 O6 107.3(8) . . ?
C13 C11 C12 113.6(8) . . ?
O6 C11 C12 108.2(7) . . ?
C13 C11 H11 109.2 . . ?
O6 C11 H11 109.2 . . ?
C12 C11 H11 109.2 . . ?
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 . . ?
P4 C14 P3 118.8(3) . . ?
P4 C14 H14A 107.6 . . ?
P3 C14 H14A 107.6 . . ?
P4 C14 H14B 107.6 . . ?
P3 C14 H14B 107.6 . . ?
H14A C14 H14B 107.1 . . ?
C16 C15 O8 106.8(7) . . ?
C16 C15 C17 114.6(9) . . ?
O8 C15 C17 107.2(8) . . ?
C16 C15 H15 109.4 . . ?
O8 C15 H15 109.4 . . ?
C17 C15 H15 109.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 112.0(9) . . ?
C19 C18 O9 105.6(9) . . ?
C20 C18 O9 106.4(8) . . ?
C19 C18 H18 110.9 . . ?
C20 C18 H18 110.9 . . ?
O9 C18 H18 110.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 110.0(8) . . ?
C22 C21 O11 106.9(8) . . ?
C23 C21 O11 107.9(8) . . ?
C22 C21 H21 110.6 . . ?
C23 C21 H21 110.6 . . ?
O11 C21 H21 110.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O12 C24 C25 106.5(6) . . ?
O12 C24 C26 107.7(6) . . ?
C25 C24 C26 115.4(7) . . ?
O12 C24 H24 109.0 . . ?
C25 C24 H24 109.0 . . ?
C26 C24 H24 109.0 . . ?
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 . . ?

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
O4 La1 O1 P1 25.2(3) . . . . ?
O7 La1 O1 P1 -113.1(3) . . . . ?
O13 La1 O1 P1 -9.3(5) . . . . ?
O15 La1 O1 P1 113.3(4) . . . . ?
O17 La1 O1 P1 -160.6(4) . . . . ?
O16 La1 O1 P1 159.9(3) . . . . ?
O14 La1 O1 P1 79.5(4) . . . . ?
Cl1 La1 O1 P1 -55.3(3) . . . . ?
O7 La1 O4 P2 106.1(3) . . . . ?
O13 La1 O4 P2 145.0(3) . . . . ?
O1 La1 O4 P2 -13.9(3) . . . . ?
O15 La1 O4 P2 -78.8(3) . . . . ?
O17 La1 O4 P2 -21.8(4) . . . . ?
O16 La1 O4 P2 -137.2(3) . . . . ?
O14 La1 O4 P2 -147.1(3) . . . . ?
Cl1 La1 O4 P2 63.2(3) . . . . ?
O4 La1 O7 P3 -34.3(9) . . . . ?
O13 La1 O7 P3 -73.5(8) . . . . ?
O1 La1 O7 P3 67.9(8) . . . . ?
O15 La1 O7 P3 153.2(7) . . . . ?
O17 La1 O7 P3 112.3(8) . . . . ?
O16 La1 O7 P3 -172.8(8) . . . . ?
O14 La1 O7 P3 -123.9(8) . . . . ?
Cl1 La1 O7 P3 9.6(8) . . . . ?
La1 O1 P1 O3 -117.5(3) . . . . ?
La1 O1 P1 O2 122.6(3) . . . . ?
La1 O1 P1 C1 -0.1(4) . . . . ?
C5 O3 P1 O1 -54.4(5) . . . . ?
C5 O3 P1 O2 70.4(4) . . . . ?
C5 O3 P1 C1 -177.2(4) . . . . ?
C2 O2 P1 O1 -25.5(6) . . . . ?
C2 O2 P1 O3 -153.2(5) . . . . ?
C2 O2 P1 C1 99.2(6) . . . . ?
La1 O4 P2 O5 -138.4(3) . . . . ?
La1 O4 P2 O6 100.2(3) . . . . ?
La1 O4 P2 C1 -18.0(4) . . . . ?
C8 O5 P2 O4 -4.3(7) . . . . ?
C8 O5 P2 O6 121.3(6) . . . . ?
C8 O5 P2 C1 -130.1(6) . . . . ?
C11 O6 P2 O4 46.5(6) . . . . ?
C11 O6 P2 O5 -79.6(6) . . . . ?
C11 O6 P2 C1 171.0(6) . . . . ?
La1 O7 P3 O8 -94.3(8) . . . . ?
La1 O7 P3 O9 142.7(8) . . . . ?
La1 O7 P3 C14 22.8(9) . . . . ?
C15 O8 P3 O7 -11.3(8) . . . . ?
C15 O8 P3 O9 115.8(7) . . . . ?
C15 O8 P3 C14 -134.8(7) . . . . ?
C18 O9 P3 O7 22.9(7) . . . . ?
C18 O9 P3 O8 -105.7(7) . . . . ?
C18 O9 P3 C14 147.5(6) . . . . ?
C21 O11 P4 O10 -64.3(6) . . . . ?
C21 O11 P4 O12 60.6(6) . . . . ?
C21 O11 P4 C14 171.3(6) . . . . ?
C24 O12 P4 O10 -31.3(6) . . . . ?
C24 O12 P4 O11 -157.7(5) . . . . ?
C24 O12 P4 C14 93.5(5) . . . . ?
O4 P2 C1 P1 54.7(4) . . . . ?
O5 P2 C1 P1 -179.7(3) . . . . ?
O6 P2 C1 P1 -69.2(3) . . . . ?
O1 P1 C1 P2 -45.7(4) . . . . ?
O3 P1 C1 P2 80.6(3) . . . . ?
O2 P1 C1 P2 -170.8(3) . . . . ?
P1 O2 C2 C3 -124.1(7) . . . . ?
P1 O2 C2 C4 112.7(7) . . . . ?
P1 O3 C5 C7 -109.7(6) . . . . ?
P1 O3 C5 C6 129.0(5) . . . . ?
P2 O5 C8 C9 105.9(8) . . . . ?
P2 O5 C8 C10 -133.7(6) . . . . ?
P2 O6 C11 C13 -124.2(7) . . . . ?
P2 O6 C11 C12 112.9(7) . . . . ?
O10 P4 C14 P3 -33.3(5) . . . . ?
O11 P4 C14 P3 93.2(4) . . . . ?
O12 P4 C14 P3 -158.6(3) . . . . ?
O7 P3 C14 P4 78.9(4) . . . . ?
O8 P3 C14 P4 -155.6(4) . . . . ?
O9 P3 C14 P4 -45.7(4) . . . . ?
P3 O8 C15 C16 97.6(9) . . . . ?
P3 O8 C15 C17 -139.2(7) . . . . ?
P3 O9 C18 C19 -140.9(7) . . . . ?
P3 O9 C18 C20 99.9(7) . . . . ?
P4 O11 C21 C22 -133.5(7) . . . . ?
P4 O11 C21 C23 108.2(8) . . . . ?
P4 O12 C24 C25 -137.0(6) . . . . ?
P4 O12 C24 C26 98.7(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.306
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.098
####################################################################### 
# 
# 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_110321d
_database_code_depnum_ccdc_archive 'CCDC 849206'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H80 Cl3 Eu O22 P4'
_chemical_formula_weight         1127.09

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.4108(12)
_cell_length_b                   15.3989(16)
_cell_length_c                   18.8774(19)
_cell_angle_alpha                84.974(2)
_cell_angle_beta                 81.8110(10)
_cell_angle_gamma                76.2280(10)
_cell_volume                     2904.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5542
_cell_measurement_theta_min      2.496
_cell_measurement_theta_max      24.801

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1172
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5742
_exptl_absorpt_correction_T_max  0.7144
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14719
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0866
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         25.02
_reflns_number_total             10041
_reflns_number_gt                7569
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1239P)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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0086(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10041
_refine_ls_number_parameters     522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.1997
_refine_ls_wR_factor_gt          0.1853
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
Eu1 Eu 0.49386(3) 0.82785(2) 0.299423(18) 0.03810(18) Uani 1 1 d . . .
Cl1 Cl 0.4638(2) 0.12480(15) 0.43340(11) 0.0599(5) Uani 1 1 d . . .
Cl2 Cl 0.1617(2) 0.66799(17) 0.31375(14) 0.0741(7) Uani 1 1 d . . .
Cl3 Cl 0.0998(2) 0.94392(18) 0.16017(12) 0.0721(6) Uani 1 1 d . . .
O1 O 0.5177(5) 0.7337(3) 0.4084(3) 0.0450(11) Uani 1 1 d . . .
O2 O 0.4377(5) 0.6336(3) 0.5126(3) 0.0553(14) Uani 1 1 d . . .
O3 O 0.6716(5) 0.5901(3) 0.4596(3) 0.0512(13) Uani 1 1 d . . .
O4 O 0.5484(6) 0.6723(4) 0.2624(3) 0.0561(13) Uani 1 1 d . . .
O5 O 0.7183(7) 0.5297(5) 0.2948(4) 0.085(2) Uani 1 1 d . . .
O6 O 0.5252(8) 0.5110(5) 0.2462(4) 0.090(2) Uani 1 1 d . . .
O7 O 0.4254(5) 0.9847(3) 0.2643(3) 0.0501(12) Uani 1 1 d . . .
O8 O 0.5783(5) 1.0741(4) 0.1859(3) 0.0538(13) Uani 1 1 d . . .
O9 O 0.3364(6) 1.1409(4) 0.2066(3) 0.0583(14) Uani 1 1 d . . .
O10 O 0.5755(5) 0.8438(4) 0.1716(3) 0.0506(13) Uani 1 1 d . . .
O11 O 0.6572(5) 0.9108(4) 0.0496(3) 0.0633(16) Uani 1 1 d . . .
O12 O 0.4568(6) 0.8494(4) 0.0571(3) 0.0615(15) Uani 1 1 d . . .
O13 O 0.5455(5) 0.9141(3) 0.3942(3) 0.0524(13) Uani 1 1 d . . .
H13E H 0.5248 0.9709 0.3951 0.063 Uiso 1 1 d R . .
H13F H 0.5474 0.8926 0.4371 0.063 Uiso 1 1 d R . .
O14 O 0.2893(5) 0.8701(4) 0.3768(3) 0.0552(14) Uani 1 1 d . . .
H14C H 0.2182 0.8946 0.3587 0.066 Uiso 1 1 d R . .
H14D H 0.2822 0.8888 0.4186 0.066 Uiso 1 1 d R . .
O15 O 0.7321(5) 0.8051(4) 0.2910(3) 0.0579(14) Uani 1 1 d . . .
H15F H 0.7906 0.7927 0.2549 0.069 Uiso 1 1 d R . .
H15G H 0.7714 0.8129 0.3256 0.069 Uiso 1 1 d R . .
O16 O 0.3124(5) 0.8073(4) 0.2369(3) 0.0565(14) Uani 1 1 d . . .
H16F H 0.2735 0.7681 0.2585 0.068 Uiso 1 1 d R . .
H16G H 0.2561 0.8458 0.2153 0.068 Uiso 1 1 d R . .
O17 O 0.0342(6) 0.2301(6) 0.8017(4) 0.090(2) Uani 1 1 d . . .
H17C H -0.0129 0.2607 0.7709 0.107 Uiso 1 1 d R . .
H17D H 0.0051 0.1832 0.8143 0.107 Uiso 1 1 d R . .
O18 O 0.9665(6) 0.1101(5) 0.3994(4) 0.0800(19) Uani 1 1 d . . .
H18F H 1.0262 0.1136 0.4248 0.096 Uiso 1 1 d R . .
H18G H 0.9930 0.0624 0.3769 0.096 Uiso 1 1 d R . .
O19 O 0.1644(6) 0.1234(5) 0.4838(4) 0.0814(19) Uani 1 1 d . . .
H19F H 0.1754 0.0677 0.4951 0.098 Uiso 1 1 d R . .
H19G H 0.2403 0.1340 0.4684 0.098 Uiso 1 1 d R . .
O20 O 0.7506(6) 0.0607(4) 0.4873(3) 0.0709(17) Uani 1 1 d . . .
H20C H 0.8119 0.0774 0.4585 0.085 Uiso 1 1 d R . .
H20D H 0.6772 0.0797 0.4701 0.085 Uiso 1 1 d R . .
O21 O 0.0530(6) 0.9561(4) 0.3264(3) 0.0681(16) Uani 1 1 d . . .
H21F H 0.0669 0.9538 0.2810 0.082 Uiso 1 1 d R . .
H21G H 0.0130 0.9153 0.3434 0.082 Uiso 1 1 d R . .
O22 O 0.0785(6) 0.1779(5) 0.6225(3) 0.0764(18) Uani 1 1 d . . .
H22F H 0.0918 0.1694 0.5779 0.092 Uiso 1 1 d R . .
H22G H 0.0111 0.2210 0.6306 0.092 Uiso 1 1 d R . .
P1 P 0.52974(18) 0.63977(12) 0.44042(10) 0.0416(4) Uani 1 1 d . . .
P2 P 0.5722(2) 0.57716(14) 0.29015(12) 0.0525(5) Uani 1 1 d . . .
P3 P 0.4395(2) 1.04813(13) 0.20124(10) 0.0450(5) Uani 1 1 d . . .
P4 P 0.5371(2) 0.89434(14) 0.10364(10) 0.0459(5) Uani 1 1 d . . .
C1 C 0.3152(8) 0.7010(6) 0.5371(4) 0.0540(19) Uani 1 1 d . . .
H1 H 0.3202 0.7597 0.5138 0.065 Uiso 1 1 calc R . .
C2 C 0.1964(10) 0.6727(9) 0.5163(7) 0.097(4) Uani 1 1 d . . .
H2A H 0.1973 0.6802 0.4652 0.145 Uiso 1 1 calc R . .
H2B H 0.1156 0.7090 0.5392 0.145 Uiso 1 1 calc R . .
H2C H 0.2012 0.6109 0.5314 0.145 Uiso 1 1 calc R . .
C3 C 0.3125(11) 0.7042(8) 0.6167(5) 0.080(3) Uani 1 1 d . . .
H3A H 0.2963 0.6492 0.6400 0.121 Uiso 1 1 calc R . .
H3B H 0.2428 0.7533 0.6340 0.121 Uiso 1 1 calc R . .
H3C H 0.3967 0.7121 0.6268 0.121 Uiso 1 1 calc R . .
C4 C 0.7488(9) 0.6332(6) 0.5000(5) 0.065(2) Uani 1 1 d . . .
H4 H 0.7088 0.6974 0.5023 0.078 Uiso 1 1 calc R . .
C5 C 0.7511(11) 0.5876(8) 0.5760(6) 0.090(3) Uani 1 1 d . . .
H5A H 0.6692 0.6119 0.6052 0.135 Uiso 1 1 calc R . .
H5B H 0.8246 0.5981 0.5968 0.135 Uiso 1 1 calc R . .
H5C H 0.7609 0.5243 0.5734 0.135 Uiso 1 1 calc R . .
C6 C 0.8853(11) 0.6180(10) 0.4589(8) 0.114(5) Uani 1 1 d . . .
H6A H 0.8978 0.5691 0.4284 0.170 Uiso 1 1 calc R . .
H6B H 0.9507 0.6039 0.4917 0.170 Uiso 1 1 calc R . .
H6C H 0.8949 0.6712 0.4301 0.170 Uiso 1 1 calc R . .
C7 C 0.8352(14) 0.5525(11) 0.2633(8) 0.121(5) Uani 1 1 d . . .
H7 H 0.8392 0.6048 0.2883 0.145 Uiso 1 1 calc R . .
C8 C 0.8473(16) 0.5817(12) 0.1877(9) 0.143(6) Uani 1 1 d . . .
H8A H 0.8498 0.5325 0.1593 0.214 Uiso 1 1 calc R . .
H8B H 0.9280 0.6025 0.1750 0.214 Uiso 1 1 calc R . .
H8C H 0.7723 0.6295 0.1788 0.214 Uiso 1 1 calc R . .
C9 C 0.9464(16) 0.4793(13) 0.2873(12) 0.174(8) Uani 1 1 d . . .
H9A H 0.9351 0.4721 0.3387 0.261 Uiso 1 1 calc R . .
H9B H 1.0302 0.4947 0.2710 0.261 Uiso 1 1 calc R . .
H9C H 0.9450 0.4242 0.2675 0.261 Uiso 1 1 calc R . .
C10 C 0.4420(12) 0.5245(8) 0.1912(6) 0.087(3) Uani 1 1 d . . .
H10 H 0.3982 0.5883 0.1879 0.104 Uiso 1 1 calc R . .
C11 C 0.5268(15) 0.5026(10) 0.1223(7) 0.121(5) Uani 1 1 d . . .
H11A H 0.5886 0.5408 0.1127 0.182 Uiso 1 1 calc R . .
H11B H 0.4717 0.5115 0.0844 0.182 Uiso 1 1 calc R . .
H11C H 0.5751 0.4412 0.1252 0.182 Uiso 1 1 calc R . .
C12 C 0.3363(15) 0.4734(11) 0.2107(9) 0.133(6) Uani 1 1 d . . .
H12A H 0.3763 0.4104 0.2122 0.199 Uiso 1 1 calc R . .
H12B H 0.2751 0.4872 0.1756 0.199 Uiso 1 1 calc R . .
H12C H 0.2893 0.4897 0.2569 0.199 Uiso 1 1 calc R . .
C13 C 0.4938(8) 0.5661(5) 0.3793(4) 0.0507(18) Uani 1 1 d . . .
H13A H 0.5223 0.5045 0.3974 0.061 Uiso 1 1 calc R . .
H13B H 0.3981 0.5785 0.3786 0.061 Uiso 1 1 calc R . .
C14 C 0.6293(9) 1.1207(6) 0.2389(5) 0.062(2) Uani 1 1 d . . .
H14 H 0.5594 1.1376 0.2791 0.074 Uiso 1 1 calc R . .
C15 C 0.6628(15) 1.2032(8) 0.2007(7) 0.101(4) Uani 1 1 d . . .
H15A H 0.7476 1.1875 0.1717 0.151 Uiso 1 1 calc R . .
H15B H 0.6668 1.2445 0.2352 0.151 Uiso 1 1 calc R . .
H15C H 0.5955 1.2307 0.1707 0.151 Uiso 1 1 calc R . .
C16 C 0.7492(10) 1.0553(7) 0.2662(6) 0.083(3) Uani 1 1 d . . .
H16A H 0.7208 1.0050 0.2918 0.124 Uiso 1 1 calc R . .
H16B H 0.7876 1.0848 0.2976 0.124 Uiso 1 1 calc R . .
H16C H 0.8144 1.0348 0.2263 0.124 Uiso 1 1 calc R . .
C17 C 0.2057(8) 1.1579(6) 0.2527(5) 0.065(2) Uani 1 1 d . . .
H17 H 0.1983 1.1035 0.2824 0.078 Uiso 1 1 calc R . .
C18 C 0.1007(12) 1.1791(9) 0.2072(7) 0.103(4) Uani 1 1 d . . .
H18A H 0.1089 1.2313 0.1767 0.154 Uiso 1 1 calc R . .
H18B H 0.0157 1.1906 0.2363 0.154 Uiso 1 1 calc R . .
H18C H 0.1078 1.1296 0.1782 0.154 Uiso 1 1 calc R . .
C19 C 0.1996(12) 1.2306(8) 0.2998(6) 0.092(3) Uani 1 1 d . . .
H19A H 0.2675 1.2120 0.3310 0.137 Uiso 1 1 calc R . .
H19B H 0.1137 1.2442 0.3280 0.137 Uiso 1 1 calc R . .
H19C H 0.2137 1.2829 0.2712 0.137 Uiso 1 1 calc R . .
C20 C 0.4739(10) 0.7541(7) 0.0508(5) 0.068(2) Uani 1 1 d . . .
H20 H 0.5033 0.7232 0.0953 0.082 Uiso 1 1 calc R . .
C21 C 0.3422(13) 0.7362(9) 0.0437(8) 0.108(4) Uani 1 1 d . . .
H21A H 0.2806 0.7553 0.0853 0.162 Uiso 1 1 calc R . .
H21B H 0.3519 0.6732 0.0395 0.162 Uiso 1 1 calc R . .
H21C H 0.3090 0.7686 0.0018 0.162 Uiso 1 1 calc R . .
C22 C 0.5762(15) 0.7204(10) -0.0088(8) 0.127(5) Uani 1 1 d . . .
H22A H 0.5465 0.7464 -0.0535 0.191 Uiso 1 1 calc R . .
H22B H 0.5909 0.6564 -0.0085 0.191 Uiso 1 1 calc R . .
H22C H 0.6578 0.7364 -0.0035 0.191 Uiso 1 1 calc R . .
C23 C 0.7894(8) 0.9179(7) 0.0699(5) 0.067(2) Uani 1 1 d . . .
H23 H 0.7876 0.9106 0.1221 0.080 Uiso 1 1 calc R . .
C24 C 0.8930(12) 0.8408(9) 0.0347(7) 0.105(4) Uani 1 1 d . . .
H24A H 0.8700 0.7850 0.0511 0.157 Uiso 1 1 calc R . .
H24B H 0.9793 0.8405 0.0473 0.157 Uiso 1 1 calc R . .
H24C H 0.8948 0.8486 -0.0164 0.157 Uiso 1 1 calc R . .
C25 C 0.8069(10) 1.0115(8) 0.0437(5) 0.081(3) Uani 1 1 d . . .
H25A H 0.8229 1.0151 -0.0077 0.121 Uiso 1 1 calc R . .
H25B H 0.8813 1.0232 0.0629 0.121 Uiso 1 1 calc R . .
H25C H 0.7276 1.0550 0.0595 0.121 Uiso 1 1 calc R . .
C26 C 0.4256(8) 1.0007(5) 0.1193(4) 0.0511(19) Uani 1 1 d . . .
H26A H 0.3349 0.9942 0.1205 0.061 Uiso 1 1 calc R . .
H26B H 0.4424 1.0423 0.0793 0.061 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
Eu1 O14 2.391(4) . ?
Eu1 O15 2.405(5) . ?
Eu1 O7 2.412(5) . ?
Eu1 O1 2.418(5) . ?
Eu1 O10 2.453(5) . ?
Eu1 O16 2.459(5) . ?
Eu1 O4 2.466(5) . ?
Eu1 O13 2.507(5) . ?
O1 P1 1.501(5) . ?
O2 C1 1.484(9) . ?
O2 P1 1.560(5) . ?
O3 C4 1.478(10) . ?
O3 P1 1.570(5) . ?
O4 P2 1.487(6) . ?
O5 C7 1.385(14) . ?
O5 P2 1.534(7) . ?
O6 C10 1.415(14) . ?
O6 P2 1.571(7) . ?
O7 P3 1.485(5) . ?
O8 C14 1.503(10) . ?
O8 P3 1.571(5) . ?
O9 C17 1.486(10) . ?
O9 P3 1.571(6) . ?
O10 P4 1.495(5) . ?
O11 C23 1.511(11) . ?
O11 P4 1.554(5) . ?
O12 C20 1.450(11) . ?
O12 P4 1.594(6) . ?
O13 H13E 0.8500 . ?
O13 H13F 0.8501 . ?
O14 H14C 0.8500 . ?
O14 H14D 0.8499 . ?
O15 H15F 0.8500 . ?
O15 H15G 0.8499 . ?
O16 H16F 0.8500 . ?
O16 H16G 0.8499 . ?
O17 H17C 0.8500 . ?
O17 H17D 0.8501 . ?
O18 H18F 0.8500 . ?
O18 H18G 0.8499 . ?
O19 H19F 0.8500 . ?
O19 H19G 0.8501 . ?
O20 H20C 0.8499 . ?
O20 H20D 0.8500 . ?
O21 H21F 0.8499 . ?
O21 H21G 0.8501 . ?
O22 H22F 0.8500 . ?
O22 H22G 0.8500 . ?
P1 C13 1.821(8) . ?
P2 C13 1.775(8) . ?
P3 C26 1.805(8) . ?
P4 C26 1.789(8) . ?
C1 C3 1.502(12) . ?
C1 C2 1.516(14) . ?
C1 H1 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C6 1.495(14) . ?
C4 C5 1.542(14) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.46(2) . ?
C7 C9 1.50(2) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.481(16) . ?
C10 C12 1.486(16) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.494(13) . ?
C14 C16 1.527(13) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.445(15) . ?
C17 C19 1.474(14) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C22 1.472(16) . ?
C20 C21 1.487(15) . ?
C20 H20 0.9800 . ?
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 C25 1.527(14) . ?
C23 C24 1.529(15) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 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
O14 Eu1 O15 144.3(2) . . ?
O14 Eu1 O7 78.91(18) . . ?
O15 Eu1 O7 102.50(19) . . ?
O14 Eu1 O1 73.27(18) . . ?
O15 Eu1 O1 84.08(17) . . ?
O7 Eu1 O1 138.53(16) . . ?
O14 Eu1 O10 138.12(18) . . ?
O15 Eu1 O10 73.48(18) . . ?
O7 Eu1 O10 73.54(17) . . ?
O1 Eu1 O10 145.23(17) . . ?
O14 Eu1 O16 71.99(18) . . ?
O15 Eu1 O16 143.44(18) . . ?
O7 Eu1 O16 86.12(19) . . ?
O1 Eu1 O16 112.84(17) . . ?
O10 Eu1 O16 75.22(18) . . ?
O14 Eu1 O4 115.13(19) . . ?
O15 Eu1 O4 83.3(2) . . ?
O7 Eu1 O4 146.96(18) . . ?
O1 Eu1 O4 74.02(17) . . ?
O10 Eu1 O4 77.20(18) . . ?
O16 Eu1 O4 71.72(19) . . ?
O14 Eu1 O13 74.69(18) . . ?
O15 Eu1 O13 71.91(18) . . ?
O7 Eu1 O13 72.78(17) . . ?
O1 Eu1 O13 70.62(16) . . ?
O10 Eu1 O13 124.05(17) . . ?
O16 Eu1 O13 143.34(18) . . ?
O4 Eu1 O13 138.33(18) . . ?
P1 O1 Eu1 144.8(3) . . ?
C1 O2 P1 125.8(5) . . ?
C4 O3 P1 121.6(5) . . ?
P2 O4 Eu1 143.4(3) . . ?
C7 O5 P2 130.7(8) . . ?
C10 O6 P2 132.9(7) . . ?
P3 O7 Eu1 140.4(3) . . ?
C14 O8 P3 122.3(5) . . ?
C17 O9 P3 125.4(5) . . ?
P4 O10 Eu1 141.5(3) . . ?
C23 O11 P4 124.8(5) . . ?
C20 O12 P4 125.6(6) . . ?
Eu1 O13 H13E 124.4 . . ?
Eu1 O13 H13F 120.9 . . ?
H13E O13 H13F 107.9 . . ?
Eu1 O14 H14C 119.3 . . ?
Eu1 O14 H14D 125.0 . . ?
H14C O14 H14D 108.3 . . ?
Eu1 O15 H15F 129.2 . . ?
Eu1 O15 H15G 122.8 . . ?
H15F O15 H15G 107.8 . . ?
Eu1 O16 H16F 112.1 . . ?
Eu1 O16 H16G 129.8 . . ?
H16F O16 H16G 108.3 . . ?
H17C O17 H17D 108.2 . . ?
H18F O18 H18G 108.4 . . ?
H19F O19 H19G 108.0 . . ?
H20C O20 H20D 108.5 . . ?
H21F O21 H21G 108.3 . . ?
H22F O22 H22G 108.8 . . ?
O1 P1 O2 113.5(3) . . ?
O1 P1 O3 115.8(3) . . ?
O2 P1 O3 103.3(3) . . ?
O1 P1 C13 112.0(3) . . ?
O2 P1 C13 108.1(3) . . ?
O3 P1 C13 103.3(3) . . ?
O4 P2 O5 115.8(4) . . ?
O4 P2 O6 116.5(4) . . ?
O5 P2 O6 101.9(4) . . ?
O4 P2 C13 111.7(3) . . ?
O5 P2 C13 103.7(4) . . ?
O6 P2 C13 105.9(4) . . ?
O7 P3 O8 114.9(3) . . ?
O7 P3 O9 114.3(3) . . ?
O8 P3 O9 103.8(3) . . ?
O7 P3 C26 111.5(3) . . ?
O8 P3 C26 103.6(3) . . ?
O9 P3 C26 107.9(4) . . ?
O10 P4 O11 114.0(3) . . ?
O10 P4 O12 116.3(3) . . ?
O11 P4 O12 103.4(3) . . ?
O10 P4 C26 112.4(3) . . ?
O11 P4 C26 107.5(4) . . ?
O12 P4 C26 102.0(4) . . ?
O2 C1 C3 106.2(7) . . ?
O2 C1 C2 108.3(7) . . ?
C3 C1 C2 113.6(8) . . ?
O2 C1 H1 109.5 . . ?
C3 C1 H1 109.5 . . ?
C2 C1 H1 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 C6 105.2(9) . . ?
O3 C4 C5 108.4(7) . . ?
C6 C4 C5 111.6(9) . . ?
O3 C4 H4 110.5 . . ?
C6 C4 H4 110.5 . . ?
C5 C4 H4 110.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O5 C7 C8 118.9(14) . . ?
O5 C7 C9 105.8(12) . . ?
C8 C7 C9 116.8(14) . . ?
O5 C7 H7 104.6 . . ?
C8 C7 H7 104.6 . . ?
C9 C7 H7 104.6 . . ?
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 . . ?
O6 C10 C11 108.5(11) . . ?
O6 C10 C12 109.8(11) . . ?
C11 C10 C12 115.1(12) . . ?
O6 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2 C13 P1 114.0(4) . . ?
P2 C13 H13A 108.8 . . ?
P1 C13 H13A 108.8 . . ?
P2 C13 H13B 108.8 . . ?
P1 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 O8 107.0(7) . . ?
C15 C14 C16 113.4(9) . . ?
O8 C14 C16 107.8(7) . . ?
C15 C14 H14 109.5 . . ?
O8 C14 H14 109.5 . . ?
C16 C14 H14 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 112.5(8) . . ?
C18 C17 O9 108.7(9) . . ?
C19 C17 O9 109.0(8) . . ?
C18 C17 H17 108.9 . . ?
C19 C17 H17 108.9 . . ?
O9 C17 H17 108.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O12 C20 C22 111.9(9) . . ?
O12 C20 C21 108.5(9) . . ?
C22 C20 C21 112.4(10) . . ?
O12 C20 H20 108.0 . . ?
C22 C20 H20 108.0 . . ?
C21 C20 H20 108.0 . . ?
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 . . ?
O11 C23 C25 106.4(7) . . ?
O11 C23 C24 105.6(8) . . ?
C25 C23 C24 115.1(9) . . ?
O11 C23 H23 109.8 . . ?
C25 C23 H23 109.8 . . ?
C24 C23 H23 109.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P4 C26 P3 114.4(4) . . ?
P4 C26 H26A 108.7 . . ?
P3 C26 H26A 108.7 . . ?
P4 C26 H26B 108.7 . . ?
P3 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?

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
O14 Eu1 O1 P1 111.4(5) . . . . ?
O15 Eu1 O1 P1 -96.5(5) . . . . ?
O7 Eu1 O1 P1 161.3(4) . . . . ?
O10 Eu1 O1 P1 -47.1(7) . . . . ?
O16 Eu1 O1 P1 49.8(6) . . . . ?
O4 Eu1 O1 P1 -11.8(5) . . . . ?
O13 Eu1 O1 P1 -169.4(5) . . . . ?
O14 Eu1 O4 P2 -58.2(6) . . . . ?
O15 Eu1 O4 P2 89.8(6) . . . . ?
O7 Eu1 O4 P2 -167.6(4) . . . . ?
O1 Eu1 O4 P2 4.1(5) . . . . ?
O10 Eu1 O4 P2 164.3(6) . . . . ?
O16 Eu1 O4 P2 -117.2(6) . . . . ?
O13 Eu1 O4 P2 36.9(7) . . . . ?
O14 Eu1 O7 P3 -152.3(5) . . . . ?
O15 Eu1 O7 P3 64.1(5) . . . . ?
O1 Eu1 O7 P3 159.3(4) . . . . ?
O10 Eu1 O7 P3 -4.2(5) . . . . ?
O16 Eu1 O7 P3 -80.0(5) . . . . ?
O4 Eu1 O7 P3 -32.9(7) . . . . ?
O13 Eu1 O7 P3 130.4(5) . . . . ?
O14 Eu1 O10 P4 13.4(7) . . . . ?
O15 Eu1 O10 P4 -146.4(6) . . . . ?
O7 Eu1 O10 P4 -37.5(5) . . . . ?
O1 Eu1 O10 P4 161.7(4) . . . . ?
O16 Eu1 O10 P4 52.8(5) . . . . ?
O4 Eu1 O10 P4 126.9(5) . . . . ?
O13 Eu1 O10 P4 -92.6(5) . . . . ?
Eu1 O1 P1 O2 -133.6(5) . . . . ?
Eu1 O1 P1 O3 107.1(5) . . . . ?
Eu1 O1 P1 C13 -10.9(6) . . . . ?
C1 O2 P1 O1 22.2(7) . . . . ?
C1 O2 P1 O3 148.4(6) . . . . ?
C1 O2 P1 C13 -102.7(7) . . . . ?
C4 O3 P1 O1 48.0(7) . . . . ?
C4 O3 P1 O2 -76.7(6) . . . . ?
C4 O3 P1 C13 170.8(6) . . . . ?
Eu1 O4 P2 O5 -94.2(6) . . . . ?
Eu1 O4 P2 O6 146.0(6) . . . . ?
Eu1 O4 P2 C13 24.1(7) . . . . ?
C7 O5 P2 O4 -16.4(14) . . . . ?
C7 O5 P2 O6 111.0(13) . . . . ?
C7 O5 P2 C13 -139.2(12) . . . . ?
C10 O6 P2 O4 -13.3(12) . . . . ?
C10 O6 P2 O5 -140.3(10) . . . . ?
C10 O6 P2 C13 111.6(10) . . . . ?
Eu1 O7 P3 O8 -76.1(6) . . . . ?
Eu1 O7 P3 O9 164.1(4) . . . . ?
Eu1 O7 P3 C26 41.4(6) . . . . ?
C14 O8 P3 O7 -61.2(7) . . . . ?
C14 O8 P3 O9 64.3(6) . . . . ?
C14 O8 P3 C26 176.9(6) . . . . ?
C17 O9 P3 O7 -22.3(8) . . . . ?
C17 O9 P3 O8 -148.2(7) . . . . ?
C17 O9 P3 C26 102.3(7) . . . . ?
Eu1 O10 P4 O11 149.7(5) . . . . ?
Eu1 O10 P4 O12 -90.1(6) . . . . ?
Eu1 O10 P4 C26 26.9(6) . . . . ?
C23 O11 P4 O10 -27.8(8) . . . . ?
C23 O11 P4 O12 -155.0(7) . . . . ?
C23 O11 P4 C26 97.6(7) . . . . ?
C20 O12 P4 O10 -33.5(8) . . . . ?
C20 O12 P4 O11 92.3(7) . . . . ?
C20 O12 P4 C26 -156.2(7) . . . . ?
P1 O2 C1 C3 -143.0(7) . . . . ?
P1 O2 C1 C2 94.7(9) . . . . ?
P1 O3 C4 C6 -131.8(7) . . . . ?
P1 O3 C4 C5 108.6(8) . . . . ?
P2 O5 C7 C8 -46(2) . . . . ?
P2 O5 C7 C9 -179.3(12) . . . . ?
P2 O6 C10 C11 105.8(11) . . . . ?
P2 O6 C10 C12 -127.6(11) . . . . ?
O4 P2 C13 P1 -50.4(5) . . . . ?
O5 P2 C13 P1 74.9(5) . . . . ?
O6 P2 C13 P1 -178.2(5) . . . . ?
O1 P1 C13 P2 45.5(5) . . . . ?
O2 P1 C13 P2 171.3(4) . . . . ?
O3 P1 C13 P2 -79.7(5) . . . . ?
P3 O8 C14 C15 -125.6(8) . . . . ?
P3 O8 C14 C16 112.2(8) . . . . ?
P3 O9 C17 C18 -113.1(8) . . . . ?
P3 O9 C17 C19 123.9(8) . . . . ?
P4 O12 C20 C22 -89.5(10) . . . . ?
P4 O12 C20 C21 145.9(8) . . . . ?
P4 O11 C23 C25 -118.9(7) . . . . ?
P4 O11 C23 C24 118.3(8) . . . . ?
O10 P4 C26 P3 26.5(5) . . . . ?
O11 P4 C26 P3 -99.8(4) . . . . ?
O12 P4 C26 P3 151.8(4) . . . . ?
O7 P3 C26 P4 -54.0(5) . . . . ?
O8 P3 C26 P4 70.1(5) . . . . ?
O9 P3 C26 P4 179.7(4) . . . . ?

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 0.000 269 23 ' '
_platon_squeeze_details          ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         2.007
_refine_diff_density_min         -2.433
_refine_diff_density_rms         0.168
####################################################################### 
# 
# 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_110321e
_database_code_depnum_ccdc_archive 'CCDC 849207'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H80 Cl3 O22 P4 Tb'
_chemical_formula_weight         1134.05

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.3470(7)
_cell_length_b                   15.1905(13)
_cell_length_c                   18.6403(18)
_cell_angle_alpha                85.087(2)
_cell_angle_beta                 82.3520(10)
_cell_angle_gamma                76.5000(10)
_cell_volume                     2819.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5877
_cell_measurement_theta_min      2.429
_cell_measurement_theta_max      26.19

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5583
_exptl_absorpt_correction_T_max  0.7043
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14605
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         25.02
_reflns_number_total             9792
_reflns_number_gt                7826
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0502P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9792
_refine_ls_number_parameters     521
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
Tb1 Tb 0.49302(2) 0.828782(13) 0.299604(11) 0.02984(8) Uani 1 1 d . . .
Cl1 Cl 0.46434(13) 0.12474(8) 0.43326(7) 0.0507(3) Uani 1 1 d . . .
Cl2 Cl 0.16086(13) 0.66870(10) 0.31329(9) 0.0661(4) Uani 1 1 d . . .
Cl3 Cl 0.09954(13) 0.94537(11) 0.16076(7) 0.0639(4) Uani 1 1 d . . .
O1 O 0.5176(3) 0.73437(18) 0.40781(15) 0.0357(7) Uani 1 1 d . . .
O2 O 0.4382(3) 0.63385(19) 0.51253(16) 0.0449(8) Uani 1 1 d . . .
O3 O 0.6715(3) 0.59075(19) 0.45844(17) 0.0434(8) Uani 1 1 d . . .
O4 O 0.5465(3) 0.6755(2) 0.26194(16) 0.0461(8) Uani 1 1 d . . .
O5 O 0.7184(4) 0.5318(3) 0.2932(2) 0.0740(12) Uani 1 1 d . . .
O6 O 0.5230(5) 0.5136(3) 0.2460(3) 0.0935(15) Uani 1 1 d . . .
O7 O 0.4248(3) 0.98463(19) 0.26451(15) 0.0401(7) Uani 1 1 d . . .
O8 O 0.5782(3) 1.0739(2) 0.18646(16) 0.0450(8) Uani 1 1 d . . .
O9 O 0.3377(3) 1.1415(2) 0.20700(18) 0.0496(8) Uani 1 1 d . . .
O10 O 0.5753(3) 0.84436(19) 0.17291(15) 0.0380(7) Uani 1 1 d . . .
O11 O 0.6574(3) 0.9092(3) 0.05024(16) 0.0541(9) Uani 1 1 d . . .
O12 O 0.4561(3) 0.8499(2) 0.05854(18) 0.0514(9) Uani 1 1 d . . .
O13 O 0.5448(3) 0.91440(19) 0.39293(16) 0.0414(7) Uani 1 1 d . . .
H13E H 0.5240 0.9712 0.3938 0.050 Uiso 1 1 d R . .
H13F H 0.5467 0.8929 0.4359 0.050 Uiso 1 1 d R . .
O14 O 0.2907(3) 0.8702(2) 0.37630(16) 0.0435(8) Uani 1 1 d . . .
H14C H 0.2196 0.8947 0.3582 0.052 Uiso 1 1 d R . .
H14D H 0.2837 0.8889 0.4180 0.052 Uiso 1 1 d R . .
O15 O 0.7275(3) 0.8063(2) 0.29194(17) 0.0471(8) Uani 1 1 d . . .
H15F H 0.7861 0.7940 0.2558 0.056 Uiso 1 1 d R . .
H15G H 0.7669 0.8142 0.3265 0.056 Uiso 1 1 d R . .
O16 O 0.3147(3) 0.8096(2) 0.23746(17) 0.0452(8) Uani 1 1 d . . .
H16F H 0.2757 0.7704 0.2591 0.054 Uiso 1 1 d R . .
H16G H 0.2583 0.8481 0.2159 0.054 Uiso 1 1 d R . .
O17 O 0.0378(4) 0.2272(3) 0.8008(2) 0.0786(12) Uani 1 1 d . . .
H17C H -0.0093 0.2579 0.7701 0.094 Uiso 1 1 d R . .
H17D H 0.0087 0.1804 0.8135 0.094 Uiso 1 1 d R . .
O18 O 0.9653(4) 0.1113(2) 0.4000(2) 0.0686(11) Uani 1 1 d . . .
H18F H 1.0249 0.1148 0.4254 0.082 Uiso 1 1 d R . .
H18G H 0.9918 0.0636 0.3775 0.082 Uiso 1 1 d R . .
O19 O 0.1634(4) 0.1266(3) 0.4828(2) 0.0770(12) Uani 1 1 d . . .
H19F H 0.1745 0.0709 0.4942 0.092 Uiso 1 1 d R . .
H19G H 0.2393 0.1372 0.4675 0.092 Uiso 1 1 d R . .
O20 O 0.7492(3) 0.0612(2) 0.48703(19) 0.0599(10) Uani 1 1 d . . .
H20C H 0.8104 0.0778 0.4583 0.072 Uiso 1 1 d R . .
H20D H 0.6758 0.0801 0.4698 0.072 Uiso 1 1 d R . .
O21 O 0.0520(3) 0.9571(2) 0.32681(18) 0.0551(9) Uani 1 1 d . . .
H21F H 0.0659 0.9547 0.2815 0.066 Uiso 1 1 d R . .
H21G H 0.0120 0.9163 0.3438 0.066 Uiso 1 1 d R . .
O22 O 0.0818(3) 0.1761(3) 0.62206(19) 0.0641(10) Uani 1 1 d . . .
H22F H 0.0950 0.1676 0.5775 0.077 Uiso 1 1 d R . .
H22G H 0.0144 0.2192 0.6302 0.077 Uiso 1 1 d R . .
P1 P 0.52915(11) 0.64070(7) 0.43999(6) 0.0333(3) Uani 1 1 d . . .
P2 P 0.57128(13) 0.57959(8) 0.28947(7) 0.0441(3) Uani 1 1 d . . .
P3 P 0.43988(12) 1.04851(8) 0.20161(6) 0.0363(3) Uani 1 1 d . . .
P4 P 0.53689(12) 0.89435(8) 0.10437(6) 0.0365(3) Uani 1 1 d . . .
C1 C 0.3156(5) 0.7008(3) 0.5373(3) 0.0444(12) Uani 1 1 d . . .
H1 H 0.3194 0.7604 0.5135 0.053 Uiso 1 1 calc R . .
C2 C 0.1979(6) 0.6710(5) 0.5164(4) 0.089(2) Uani 1 1 d . . .
H2A H 0.2003 0.6758 0.4646 0.133 Uiso 1 1 calc R . .
H2B H 0.1165 0.7090 0.5376 0.133 Uiso 1 1 calc R . .
H2C H 0.2016 0.6092 0.5337 0.133 Uiso 1 1 calc R . .
C3 C 0.3146(6) 0.7047(4) 0.6164(3) 0.0665(16) Uani 1 1 d . . .
H3A H 0.3130 0.6460 0.6397 0.100 Uiso 1 1 calc R . .
H3B H 0.2366 0.7480 0.6351 0.100 Uiso 1 1 calc R . .
H3C H 0.3935 0.7226 0.6259 0.100 Uiso 1 1 calc R . .
C4 C 0.7493(5) 0.6344(3) 0.4999(3) 0.0584(15) Uani 1 1 d . . .
H4 H 0.7109 0.6998 0.5010 0.070 Uiso 1 1 calc R . .
C5 C 0.7473(7) 0.5916(5) 0.5745(4) 0.088(2) Uani 1 1 d . . .
H5A H 0.6573 0.6042 0.5982 0.131 Uiso 1 1 calc R . .
H5B H 0.8031 0.6157 0.6012 0.131 Uiso 1 1 calc R . .
H5C H 0.7803 0.5272 0.5724 0.131 Uiso 1 1 calc R . .
C6 C 0.8870(7) 0.6167(6) 0.4591(5) 0.114(3) Uani 1 1 d . . .
H6A H 0.9246 0.5526 0.4602 0.171 Uiso 1 1 calc R . .
H6B H 0.9427 0.6464 0.4813 0.171 Uiso 1 1 calc R . .
H6C H 0.8820 0.6399 0.4098 0.171 Uiso 1 1 calc R . .
C7 C 0.8367(8) 0.5499(7) 0.2588(5) 0.128(3) Uani 1 1 d . . .
H7 H 0.8407 0.6032 0.2838 0.153 Uiso 1 1 calc R . .
C8 C 0.8475(10) 0.5838(7) 0.1865(5) 0.153(4) Uani 1 1 d . . .
H8A H 0.8453 0.5372 0.1553 0.230 Uiso 1 1 calc R . .
H8B H 0.9303 0.6028 0.1749 0.230 Uiso 1 1 calc R . .
H8C H 0.7741 0.6346 0.1799 0.230 Uiso 1 1 calc R . .
C9 C 0.9479(8) 0.4825(7) 0.2864(7) 0.181(5) Uani 1 1 d . . .
H9A H 0.9320 0.4760 0.3383 0.272 Uiso 1 1 calc R . .
H9B H 1.0299 0.5021 0.2727 0.272 Uiso 1 1 calc R . .
H9C H 0.9546 0.4252 0.2664 0.272 Uiso 1 1 calc R . .
C10 C 0.4439(8) 0.5276(5) 0.1905(4) 0.088(2) Uani 1 1 d . . .
H10 H 0.4007 0.5921 0.1851 0.105 Uiso 1 1 calc R . .
C11 C 0.5296(9) 0.4977(6) 0.1207(4) 0.139(4) Uani 1 1 d . . .
H11A H 0.5879 0.5383 0.1058 0.209 Uiso 1 1 calc R . .
H11B H 0.4730 0.4985 0.0836 0.209 Uiso 1 1 calc R . .
H11C H 0.5820 0.4374 0.1283 0.209 Uiso 1 1 calc R . .
C12 C 0.3392(9) 0.4727(7) 0.2074(6) 0.149(4) Uani 1 1 d . . .
H12A H 0.3819 0.4097 0.2135 0.224 Uiso 1 1 calc R . .
H12B H 0.2851 0.4814 0.1683 0.224 Uiso 1 1 calc R . .
H12C H 0.2838 0.4920 0.2513 0.224 Uiso 1 1 calc R . .
C13 C 0.4934(4) 0.5675(3) 0.3795(2) 0.0387(11) Uani 1 1 d . . .
H13A H 0.5226 0.5052 0.3978 0.046 Uiso 1 1 calc R . .
H13B H 0.3973 0.5795 0.3787 0.046 Uiso 1 1 calc R . .
C14 C 0.6299(5) 1.1214(3) 0.2387(3) 0.0519(13) Uani 1 1 d . . .
H14 H 0.5607 1.1379 0.2796 0.062 Uiso 1 1 calc R . .
C15 C 0.6594(8) 1.2057(5) 0.1991(4) 0.101(2) Uani 1 1 d . . .
H15A H 0.7146 1.1903 0.1543 0.151 Uiso 1 1 calc R . .
H15B H 0.7053 1.2343 0.2285 0.151 Uiso 1 1 calc R . .
H15C H 0.5770 1.2466 0.1890 0.151 Uiso 1 1 calc R . .
C16 C 0.7491(6) 1.0580(4) 0.2655(3) 0.0765(18) Uani 1 1 d . . .
H16A H 0.7234 1.0048 0.2889 0.115 Uiso 1 1 calc R . .
H16B H 0.7844 1.0875 0.2995 0.115 Uiso 1 1 calc R . .
H16C H 0.8163 1.0408 0.2254 0.115 Uiso 1 1 calc R . .
C17 C 0.2077(5) 1.1590(3) 0.2517(3) 0.0571(14) Uani 1 1 d . . .
H17 H 0.1985 1.1040 0.2815 0.068 Uiso 1 1 calc R . .
C18 C 0.0994(7) 1.1834(5) 0.2047(5) 0.111(3) Uani 1 1 d . . .
H18A H 0.1120 1.2343 0.1726 0.167 Uiso 1 1 calc R . .
H18B H 0.0147 1.1990 0.2342 0.167 Uiso 1 1 calc R . .
H18C H 0.1009 1.1328 0.1769 0.167 Uiso 1 1 calc R . .
C19 C 0.2049(7) 1.2327(4) 0.2999(3) 0.083(2) Uani 1 1 d . . .
H19A H 0.2708 1.2119 0.3330 0.125 Uiso 1 1 calc R . .
H19B H 0.1178 1.2491 0.3268 0.125 Uiso 1 1 calc R . .
H19C H 0.2243 1.2845 0.2712 0.125 Uiso 1 1 calc R . .
C20 C 0.4723(6) 0.7540(4) 0.0526(3) 0.0665(16) Uani 1 1 d . . .
H20 H 0.5042 0.7210 0.0967 0.080 Uiso 1 1 calc R . .
C21 C 0.3370(7) 0.7386(5) 0.0442(4) 0.100(2) Uani 1 1 d . . .
H21A H 0.2752 0.7593 0.0856 0.151 Uiso 1 1 calc R . .
H21B H 0.3435 0.6751 0.0402 0.151 Uiso 1 1 calc R . .
H21C H 0.3057 0.7716 0.0012 0.151 Uiso 1 1 calc R . .
C22 C 0.5739(9) 0.7253(5) -0.0123(5) 0.134(4) Uani 1 1 d . . .
H22A H 0.5414 0.7570 -0.0555 0.201 Uiso 1 1 calc R . .
H22B H 0.5875 0.6612 -0.0166 0.201 Uiso 1 1 calc R . .
H22C H 0.6571 0.7397 -0.0060 0.201 Uiso 1 1 calc R . .
C23 C 0.7896(5) 0.9183(4) 0.0691(3) 0.0570(14) Uani 1 1 d . . .
H23 H 0.7908 0.9101 0.1218 0.068 Uiso 1 1 calc R . .
C24 C 0.8923(6) 0.8438(5) 0.0329(4) 0.096(2) Uani 1 1 d . . .
H24A H 0.8686 0.7867 0.0467 0.144 Uiso 1 1 calc R . .
H24B H 0.9783 0.8423 0.0475 0.144 Uiso 1 1 calc R . .
H24C H 0.8958 0.8545 -0.0188 0.144 Uiso 1 1 calc R . .
C25 C 0.8083(6) 1.0116(4) 0.0434(3) 0.0738(18) Uani 1 1 d . . .
H25A H 0.8225 1.0159 -0.0086 0.111 Uiso 1 1 calc R . .
H25B H 0.8845 1.0226 0.0625 0.111 Uiso 1 1 calc R . .
H25C H 0.7299 1.0560 0.0600 0.111 Uiso 1 1 calc R . .
C26 C 0.4244(4) 1.0022(3) 0.1201(2) 0.0407(11) Uani 1 1 d . . .
H26A H 0.4407 1.0446 0.0799 0.049 Uiso 1 1 calc R . .
H26B H 0.3333 0.9953 0.1213 0.049 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
Tb1 O15 2.357(3) . ?
Tb1 O14 2.359(3) . ?
Tb1 O7 2.368(3) . ?
Tb1 O1 2.379(3) . ?
Tb1 O16 2.390(3) . ?
Tb1 O4 2.408(3) . ?
Tb1 O10 2.413(3) . ?
Tb1 O13 2.442(3) . ?
O1 P1 1.481(3) . ?
O2 C1 1.476(5) . ?
O2 P1 1.552(3) . ?
O3 C4 1.480(6) . ?
O3 P1 1.559(3) . ?
O4 P2 1.477(3) . ?
O5 C7 1.379(9) . ?
O5 P2 1.534(4) . ?
O6 C10 1.375(8) . ?
O6 P2 1.546(4) . ?
O7 P3 1.472(3) . ?
O8 C14 1.481(5) . ?
O8 P3 1.552(3) . ?
O9 C17 1.465(6) . ?
O9 P3 1.556(3) . ?
O10 P4 1.482(3) . ?
O11 C23 1.496(6) . ?
O11 P4 1.543(3) . ?
O12 C20 1.439(6) . ?
O12 P4 1.561(3) . ?
O13 H13E 0.8396 . ?
O13 H13F 0.8398 . ?
O14 H14C 0.8422 . ?
O14 H14D 0.8393 . ?
O15 H15F 0.8463 . ?
O15 H15G 0.8374 . ?
O16 H16F 0.8414 . ?
O16 H16G 0.8410 . ?
O17 H17C 0.8396 . ?
O17 H17D 0.8398 . ?
O18 H18F 0.8392 . ?
O18 H18G 0.8404 . ?
O19 H19F 0.8391 . ?
O19 H19G 0.8459 . ?
O20 H20C 0.8453 . ?
O20 H20D 0.8423 . ?
O21 H21F 0.8406 . ?
O21 H21G 0.8411 . ?
O22 H22F 0.8404 . ?
O22 H22G 0.8452 . ?
P1 C13 1.779(5) . ?
P2 C13 1.777(5) . ?
P3 C26 1.768(5) . ?
P4 C26 1.796(5) . ?
C1 C3 1.479(7) . ?
C1 C2 1.501(7) . ?
C1 H1 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.484(8) . ?
C4 C6 1.500(9) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.400(11) . ?
C7 C9 1.469(11) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C12 1.501(10) . ?
C10 C11 1.514(9) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C16 1.492(7) . ?
C14 C15 1.497(8) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.473(8) . ?
C17 C19 1.487(8) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.503(8) . ?
C20 C22 1.515(9) . ?
C20 H20 0.9800 . ?
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 C24 1.498(8) . ?
C23 C25 1.506(7) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 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
O15 Tb1 O14 144.46(11) . . ?
O15 Tb1 O7 102.82(11) . . ?
O14 Tb1 O7 78.90(10) . . ?
O15 Tb1 O1 83.94(10) . . ?
O14 Tb1 O1 73.38(10) . . ?
O7 Tb1 O1 138.80(9) . . ?
O15 Tb1 O16 143.59(11) . . ?
O14 Tb1 O16 71.72(10) . . ?
O7 Tb1 O16 85.45(11) . . ?
O1 Tb1 O16 113.09(10) . . ?
O15 Tb1 O4 83.06(11) . . ?
O14 Tb1 O4 115.33(11) . . ?
O7 Tb1 O4 146.39(10) . . ?
O1 Tb1 O4 74.30(10) . . ?
O16 Tb1 O4 72.05(11) . . ?
O15 Tb1 O10 72.85(10) . . ?
O14 Tb1 O10 138.74(10) . . ?
O7 Tb1 O10 73.83(9) . . ?
O1 Tb1 O10 144.57(10) . . ?
O16 Tb1 O10 75.75(10) . . ?
O4 Tb1 O10 76.58(10) . . ?
O15 Tb1 O13 71.92(10) . . ?
O14 Tb1 O13 74.93(10) . . ?
O7 Tb1 O13 72.76(10) . . ?
O1 Tb1 O13 71.00(9) . . ?
O16 Tb1 O13 143.01(10) . . ?
O4 Tb1 O13 138.79(10) . . ?
O10 Tb1 O13 123.53(10) . . ?
P1 O1 Tb1 145.10(17) . . ?
C1 O2 P1 126.1(3) . . ?
C4 O3 P1 121.1(3) . . ?
P2 O4 Tb1 143.11(18) . . ?
C7 O5 P2 132.6(4) . . ?
C10 O6 P2 132.4(5) . . ?
P3 O7 Tb1 140.35(17) . . ?
C14 O8 P3 122.6(3) . . ?
C17 O9 P3 126.0(3) . . ?
P4 O10 Tb1 141.25(17) . . ?
C23 O11 P4 126.2(3) . . ?
C20 O12 P4 125.5(3) . . ?
Tb1 O13 H13E 124.4 . . ?
Tb1 O13 H13F 120.6 . . ?
H13E O13 H13F 107.9 . . ?
Tb1 O14 H14C 119.6 . . ?
Tb1 O14 H14D 125.1 . . ?
H14C O14 H14D 107.7 . . ?
Tb1 O15 H15F 129.5 . . ?
Tb1 O15 H15G 122.8 . . ?
H15F O15 H15G 107.5 . . ?
Tb1 O16 H16F 111.8 . . ?
Tb1 O16 H16G 130.3 . . ?
H16F O16 H16G 108.0 . . ?
H17C O17 H17D 108.1 . . ?
H18F O18 H18G 107.9 . . ?
H19F O19 H19G 107.7 . . ?
H20C O20 H20D 109.0 . . ?
H21F O21 H21G 108.7 . . ?
H22F O22 H22G 109.1 . . ?
O1 P1 O2 113.96(16) . . ?
O1 P1 O3 115.48(17) . . ?
O2 P1 O3 103.87(17) . . ?
O1 P1 C13 112.03(19) . . ?
O2 P1 C13 107.95(19) . . ?
O3 P1 C13 102.56(19) . . ?
O4 P2 O5 115.9(2) . . ?
O4 P2 O6 116.5(2) . . ?
O5 P2 O6 101.8(3) . . ?
O4 P2 C13 111.69(19) . . ?
O5 P2 C13 104.4(2) . . ?
O6 P2 C13 105.2(2) . . ?
O7 P3 O8 115.29(18) . . ?
O7 P3 O9 114.04(18) . . ?
O8 P3 O9 104.18(18) . . ?
O7 P3 C26 111.36(19) . . ?
O8 P3 C26 103.4(2) . . ?
O9 P3 C26 107.7(2) . . ?
O10 P4 O11 113.59(18) . . ?
O10 P4 O12 116.48(18) . . ?
O11 P4 O12 103.45(19) . . ?
O10 P4 C26 111.95(19) . . ?
O11 P4 C26 108.8(2) . . ?
O12 P4 C26 101.5(2) . . ?
O2 C1 C3 106.4(4) . . ?
O2 C1 C2 108.1(4) . . ?
C3 C1 C2 114.0(5) . . ?
O2 C1 H1 109.4 . . ?
C3 C1 H1 109.4 . . ?
C2 C1 H1 109.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 C5 108.2(4) . . ?
O3 C4 C6 104.5(5) . . ?
C5 C4 C6 112.5(5) . . ?
O3 C4 H4 110.5 . . ?
C5 C4 H4 110.5 . . ?
C6 C4 H4 110.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O5 C7 C8 121.4(8) . . ?
O5 C7 C9 108.2(7) . . ?
C8 C7 C9 120.4(9) . . ?
O5 C7 H7 100.6 . . ?
C8 C7 H7 100.6 . . ?
C9 C7 H7 100.6 . . ?
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 . . ?
O6 C10 C12 109.3(7) . . ?
O6 C10 C11 109.4(7) . . ?
C12 C10 C11 109.1(7) . . ?
O6 C10 H10 109.7 . . ?
C12 C10 H10 109.7 . . ?
C11 C10 H10 109.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2 C13 P1 113.6(2) . . ?
P2 C13 H13A 108.8 . . ?
P1 C13 H13A 108.8 . . ?
P2 C13 H13B 108.8 . . ?
P1 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
O8 C14 C16 108.1(4) . . ?
O8 C14 C15 106.4(4) . . ?
C16 C14 C15 114.1(5) . . ?
O8 C14 H14 109.4 . . ?
C16 C14 H14 109.4 . . ?
C15 C14 H14 109.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O9 C17 C18 109.8(5) . . ?
O9 C17 C19 107.9(4) . . ?
C18 C17 C19 112.1(5) . . ?
O9 C17 H17 109.0 . . ?
C18 C17 H17 109.0 . . ?
C19 C17 H17 109.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O12 C20 C21 106.9(5) . . ?
O12 C20 C22 108.2(5) . . ?
C21 C20 C22 112.3(6) . . ?
O12 C20 H20 109.8 . . ?
C21 C20 H20 109.8 . . ?
C22 C20 H20 109.8 . . ?
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 . . ?
O11 C23 C24 106.0(5) . . ?
O11 C23 C25 108.4(4) . . ?
C24 C23 C25 113.4(5) . . ?
O11 C23 H23 109.7 . . ?
C24 C23 H23 109.7 . . ?
C25 C23 H23 109.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P3 C26 P4 113.9(2) . . ?
P3 C26 H26A 108.8 . . ?
P4 C26 H26A 108.8 . . ?
P3 C26 H26B 108.8 . . ?
P4 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?

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
O15 Tb1 O1 P1 -96.9(3) . . . . ?
O14 Tb1 O1 P1 110.8(3) . . . . ?
O7 Tb1 O1 P1 160.6(3) . . . . ?
O16 Tb1 O1 P1 49.7(3) . . . . ?
O4 Tb1 O1 P1 -12.4(3) . . . . ?
O10 Tb1 O1 P1 -48.2(4) . . . . ?
O13 Tb1 O1 P1 -169.8(3) . . . . ?
O15 Tb1 O4 P2 89.2(3) . . . . ?
O14 Tb1 O4 P2 -58.9(4) . . . . ?
O7 Tb1 O4 P2 -168.0(3) . . . . ?
O1 Tb1 O4 P2 3.6(3) . . . . ?
O16 Tb1 O4 P2 -117.7(3) . . . . ?
O10 Tb1 O4 P2 163.2(4) . . . . ?
O13 Tb1 O4 P2 37.1(4) . . . . ?
O15 Tb1 O7 P3 62.8(3) . . . . ?
O14 Tb1 O7 P3 -153.5(3) . . . . ?
O1 Tb1 O7 P3 158.3(2) . . . . ?
O16 Tb1 O7 P3 -81.3(3) . . . . ?
O4 Tb1 O7 P3 -34.0(4) . . . . ?
O10 Tb1 O7 P3 -4.8(3) . . . . ?
O13 Tb1 O7 P3 129.0(3) . . . . ?
O15 Tb1 O10 P4 -147.4(3) . . . . ?
O14 Tb1 O10 P4 12.5(4) . . . . ?
O7 Tb1 O10 P4 -38.1(3) . . . . ?
O1 Tb1 O10 P4 161.2(2) . . . . ?
O16 Tb1 O10 P4 51.3(3) . . . . ?
O4 Tb1 O10 P4 125.8(3) . . . . ?
O13 Tb1 O10 P4 -93.9(3) . . . . ?
Tb1 O1 P1 O2 -133.4(3) . . . . ?
Tb1 O1 P1 O3 106.5(3) . . . . ?
Tb1 O1 P1 C13 -10.4(4) . . . . ?
C1 O2 P1 O1 22.5(4) . . . . ?
C1 O2 P1 O3 149.0(3) . . . . ?
C1 O2 P1 C13 -102.6(4) . . . . ?
C4 O3 P1 O1 49.3(4) . . . . ?
C4 O3 P1 O2 -76.2(4) . . . . ?
C4 O3 P1 C13 171.5(4) . . . . ?
Tb1 O4 P2 O5 -94.8(4) . . . . ?
Tb1 O4 P2 O6 145.5(3) . . . . ?
Tb1 O4 P2 C13 24.6(4) . . . . ?
C7 O5 P2 O4 -20.7(8) . . . . ?
C7 O5 P2 O6 106.8(8) . . . . ?
C7 O5 P2 C13 -144.0(8) . . . . ?
C10 O6 P2 O4 -10.1(8) . . . . ?
C10 O6 P2 O5 -137.2(7) . . . . ?
C10 O6 P2 C13 114.2(7) . . . . ?
Tb1 O7 P3 O8 -74.4(3) . . . . ?
Tb1 O7 P3 O9 165.1(3) . . . . ?
Tb1 O7 P3 C26 43.1(4) . . . . ?
C14 O8 P3 O7 -62.5(4) . . . . ?
C14 O8 P3 O9 63.3(4) . . . . ?
C14 O8 P3 C26 175.7(3) . . . . ?
C17 O9 P3 O7 -22.7(5) . . . . ?
C17 O9 P3 O8 -149.2(4) . . . . ?
C17 O9 P3 C26 101.4(4) . . . . ?
Tb1 O10 P4 O11 151.5(3) . . . . ?
Tb1 O10 P4 O12 -88.4(3) . . . . ?
Tb1 O10 P4 C26 27.8(4) . . . . ?
C23 O11 P4 O10 -29.5(5) . . . . ?
C23 O11 P4 O12 -156.7(4) . . . . ?
C23 O11 P4 C26 95.9(4) . . . . ?
C20 O12 P4 O10 -34.1(5) . . . . ?
C20 O12 P4 O11 91.3(4) . . . . ?
C20 O12 P4 C26 -155.9(4) . . . . ?
P1 O2 C1 C3 -142.4(4) . . . . ?
P1 O2 C1 C2 94.8(5) . . . . ?
P1 O3 C4 C5 105.8(5) . . . . ?
P1 O3 C4 C6 -134.2(4) . . . . ?
P2 O5 C7 C8 -37.0(14) . . . . ?
P2 O5 C7 C9 177.5(7) . . . . ?
P2 O6 C10 C12 -131.9(6) . . . . ?
P2 O6 C10 C11 108.7(7) . . . . ?
O4 P2 C13 P1 -50.5(3) . . . . ?
O5 P2 C13 P1 75.5(3) . . . . ?
O6 P2 C13 P1 -177.8(3) . . . . ?
O1 P1 C13 P2 45.0(3) . . . . ?
O2 P1 C13 P2 171.3(2) . . . . ?
O3 P1 C13 P2 -79.4(3) . . . . ?
P3 O8 C14 C16 113.6(4) . . . . ?
P3 O8 C14 C15 -123.4(5) . . . . ?
P3 O9 C17 C18 -114.0(5) . . . . ?
P3 O9 C17 C19 123.7(4) . . . . ?
P4 O12 C20 C21 147.1(4) . . . . ?
P4 O12 C20 C22 -91.7(6) . . . . ?
P4 O11 C23 C24 121.4(5) . . . . ?
P4 O11 C23 C25 -116.6(4) . . . . ?
O7 P3 C26 P4 -54.9(3) . . . . ?
O8 P3 C26 P4 69.6(3) . . . . ?
O9 P3 C26 P4 179.5(2) . . . . ?
O10 P4 C26 P3 26.5(3) . . . . ?
O11 P4 C26 P3 -99.9(3) . . . . ?
O12 P4 C26 P3 151.4(2) . . . . ?

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 0.000 256 11 ' '
_platon_squeeze_details          ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.900
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.090
####################################################################### 
# 
# 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_111030c
_database_code_depnum_ccdc_archive 'CCDC 1561233'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H72 Cl3 Nd O18 P4'
_chemical_formula_weight         1047.31

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   10.6178(11)
_cell_length_b                   20.6875(19)
_cell_length_c                   23.129(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5080.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    10419
_cell_measurement_theta_min      2.604
_cell_measurement_theta_max      24.971

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2172
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5919
_exptl_absorpt_correction_T_max  0.6774
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25667
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.02
_reflns_number_total             8956
_reflns_number_gt                7714
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0360P)²+0.1597P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.028(9)
_refine_ls_number_reflns         8956
_refine_ls_number_parameters     485
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0794
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.34276(2) 0.515137(12) 0.223123(10) 0.03138(7) Uani 1 1 d . . .
Cl1 Cl 0.12431(11) 0.47172(7) 0.16587(7) 0.0560(4) Uani 1 1 d . . .
Cl2 Cl 0.30765(17) 0.73843(7) 0.26743(12) 0.1006(7) Uani 1 1 d . . .
Cl3 Cl 0.75383(14) 0.59267(8) 0.27179(11) 0.0872(6) Uani 1 1 d . . .
O1 O 0.3984(3) 0.55942(15) 0.12897(14) 0.0409(8) Uani 1 1 d . . .
O2 O 0.3079(4) 0.58321(18) 0.03009(16) 0.0595(11) Uani 1 1 d . . .
O3 O 0.5281(4) 0.54956(18) 0.03690(17) 0.0578(10) Uani 1 1 d . . .
O4 O 0.4309(3) 0.42693(15) 0.16440(14) 0.0416(8) Uani 1 1 d . . .
O5 O 0.5796(4) 0.40588(18) 0.07921(17) 0.0571(10) Uani 1 1 d . . .
O6 O 0.3936(4) 0.33745(18) 0.09231(18) 0.0685(13) Uani 1 1 d . . .
O7 O 0.2739(3) 0.54435(16) 0.31852(15) 0.0447(9) Uani 1 1 d . . .
O8 O 0.3600(3) 0.51987(18) 0.41965(15) 0.0515(9) Uani 1 1 d . . .
O9 O 0.1494(3) 0.56727(16) 0.40961(14) 0.0472(9) Uani 1 1 d . . .
O10 O 0.2914(3) 0.41501(14) 0.27687(17) 0.0477(8) Uani 1 1 d . . .
O11 O 0.3765(3) 0.36561(18) 0.37013(16) 0.0537(10) Uani 1 1 d . . .
O12 O 0.1788(4) 0.32503(17) 0.33246(19) 0.0617(11) Uani 1 1 d . . .
O13 O 0.4659(3) 0.61406(16) 0.24688(16) 0.0508(10) Uani 1 1 d . . .
H13F H 0.4341 0.6507 0.2546 0.061 Uiso 1 1 d R . .
H13G H 0.5437 0.6148 0.2556 0.061 Uiso 1 1 d R . .
O14 O 0.2049(3) 0.61118(17) 0.21416(18) 0.0594(11) Uani 1 1 d . . .
H14E H 0.1287 0.6127 0.2030 0.071 Uiso 1 1 d R . .
H14F H 0.2248 0.6478 0.2282 0.071 Uiso 1 1 d R . .
O15 O 0.5487(3) 0.48706(17) 0.26223(17) 0.0607(11) Uani 1 1 d . . .
H15C H 0.5985 0.5191 0.2651 0.073 Uiso 1 1 d R . .
H15D H 0.5928 0.4529 0.2596 0.073 Uiso 1 1 d R . .
O16 O 0.9325(4) 0.46559(19) 0.2777(2) 0.0793(12) Uani 1 1 d . . .
H16F H 0.8854 0.4988 0.2765 0.095 Uiso 1 1 d R . .
H16G H 0.9823 0.4669 0.2489 0.095 Uiso 1 1 d R . .
O17 O 0.9613(4) 0.6031(2) 0.1732(3) 0.0955(16) Uani 1 1 d . . .
H17F H 0.9063 0.5995 0.1997 0.115 Uiso 1 1 d R . .
H17G H 1.0034 0.5682 0.1718 0.115 Uiso 1 1 d R . .
O18 O 0.2903(4) 0.88728(19) 0.2452(2) 0.0949(19) Uani 1 1 d . . .
H18C H 0.2811 0.8469 0.2505 0.114 Uiso 1 1 d R . .
H18D H 0.2184 0.9041 0.2393 0.114 Uiso 1 1 d R . .
P1 P 0.40003(13) 0.54214(7) 0.06753(6) 0.0402(3) Uani 1 1 d . . .
P2 P 0.44400(13) 0.40603(6) 0.10391(6) 0.0417(3) Uani 1 1 d . . .
P3 P 0.24579(12) 0.52307(7) 0.37792(5) 0.0376(3) Uani 1 1 d . . .
P4 P 0.26150(13) 0.38704(6) 0.33341(6) 0.0399(3) Uani 1 1 d . . .
C1 C 0.3622(5) 0.4600(2) 0.0559(2) 0.0433(13) Uani 1 1 d . . .
H1A H 0.3828 0.4486 0.0163 0.052 Uiso 1 1 calc R . .
H1B H 0.2722 0.4541 0.0609 0.052 Uiso 1 1 calc R . .
C2 C 0.2070(7) 0.6228(4) 0.0536(3) 0.075(2) Uani 1 1 d . . .
H2 H 0.2088 0.6219 0.0959 0.090 Uiso 1 1 calc R . .
C3 C 0.0846(8) 0.5963(5) 0.0317(5) 0.127(4) Uani 1 1 d . . .
H3A H 0.0818 0.6000 -0.0096 0.190 Uiso 1 1 calc R . .
H3B H 0.0161 0.6203 0.0483 0.190 Uiso 1 1 calc R . .
H3C H 0.0774 0.5517 0.0425 0.190 Uiso 1 1 calc R . .
C4 C 0.2331(10) 0.6901(4) 0.0318(5) 0.161(5) Uani 1 1 d . . .
H4A H 0.2920 0.7110 0.0572 0.241 Uiso 1 1 calc R . .
H4B H 0.1560 0.7143 0.0308 0.241 Uiso 1 1 calc R . .
H4C H 0.2680 0.6878 -0.0064 0.241 Uiso 1 1 calc R . .
C5 C 0.6055(7) 0.6059(4) 0.0415(4) 0.086(2) Uani 1 1 d . . .
H5 H 0.5535 0.6421 0.0548 0.104 Uiso 1 1 calc R . .
C6 C 0.6520(12) 0.6205(5) -0.0149(5) 0.184(6) Uani 1 1 d . . .
H6A H 0.6718 0.5810 -0.0348 0.276 Uiso 1 1 calc R . .
H6B H 0.7265 0.6465 -0.0117 0.276 Uiso 1 1 calc R . .
H6C H 0.5890 0.6437 -0.0362 0.276 Uiso 1 1 calc R . .
C7 C 0.7049(10) 0.5961(6) 0.0815(6) 0.168(5) Uani 1 1 d . . .
H7A H 0.7556 0.5603 0.0691 0.251 Uiso 1 1 calc R . .
H7B H 0.6703 0.5871 0.1190 0.251 Uiso 1 1 calc R . .
H7C H 0.7559 0.6344 0.0835 0.251 Uiso 1 1 calc R . .
C8 C 0.6820(7) 0.3668(4) 0.1040(3) 0.087(2) Uani 1 1 d . . .
H8 H 0.6540 0.3484 0.1408 0.104 Uiso 1 1 calc R . .
C9 C 0.7899(8) 0.4117(5) 0.1149(5) 0.143(4) Uani 1 1 d . . .
H9A H 0.8169 0.4304 0.0790 0.215 Uiso 1 1 calc R . .
H9B H 0.8584 0.3882 0.1319 0.215 Uiso 1 1 calc R . .
H9C H 0.7636 0.4454 0.1407 0.215 Uiso 1 1 calc R . .
C10 C 0.7083(10) 0.3131(4) 0.0623(5) 0.154(5) Uani 1 1 d . . .
H10A H 0.6307 0.2988 0.0453 0.232 Uiso 1 1 calc R . .
H10B H 0.7472 0.2778 0.0825 0.232 Uiso 1 1 calc R . .
H10C H 0.7638 0.3284 0.0325 0.232 Uiso 1 1 calc R . .
C11 C 0.3068(6) 0.3022(3) 0.1303(3) 0.0707(19) Uani 1 1 d . . .
H11 H 0.2873 0.3299 0.1635 0.085 Uiso 1 1 calc R . .
C12 C 0.1917(11) 0.2909(6) 0.0989(5) 0.180(6) Uani 1 1 d . . .
H12A H 0.2094 0.2659 0.0649 0.270 Uiso 1 1 calc R . .
H12B H 0.1553 0.3315 0.0879 0.270 Uiso 1 1 calc R . .
H12C H 0.1336 0.2677 0.1231 0.270 Uiso 1 1 calc R . .
C13 C 0.3663(12) 0.2461(5) 0.1510(6) 0.192(6) Uani 1 1 d . . .
H13A H 0.3982 0.2214 0.1190 0.288 Uiso 1 1 calc R . .
H13B H 0.3067 0.2205 0.1722 0.288 Uiso 1 1 calc R . .
H13C H 0.4347 0.2580 0.1759 0.288 Uiso 1 1 calc R . .
C14 C 0.1831(4) 0.4442(2) 0.3796(2) 0.0418(13) Uani 1 1 d . . .
H14A H 0.0950 0.4462 0.3685 0.050 Uiso 1 1 calc R . .
H14B H 0.1867 0.4284 0.4190 0.050 Uiso 1 1 calc R . .
C15 C 0.4569(7) 0.5708(4) 0.4193(3) 0.079(2) Uani 1 1 d . . .
H15 H 0.4540 0.5942 0.3825 0.095 Uiso 1 1 calc R . .
C16 C 0.5786(8) 0.5391(5) 0.4256(5) 0.149(5) Uani 1 1 d . . .
H16A H 0.5850 0.5206 0.4635 0.224 Uiso 1 1 calc R . .
H16B H 0.6447 0.5702 0.4203 0.224 Uiso 1 1 calc R . .
H16C H 0.5864 0.5056 0.3971 0.224 Uiso 1 1 calc R . .
C17 C 0.4275(9) 0.6159(5) 0.4676(5) 0.147(4) Uani 1 1 d . . .
H17A H 0.4274 0.5925 0.5035 0.220 Uiso 1 1 calc R . .
H17B H 0.3461 0.6349 0.4615 0.220 Uiso 1 1 calc R . .
H17C H 0.4900 0.6494 0.4691 0.220 Uiso 1 1 calc R . .
C18 C 0.0397(6) 0.5951(3) 0.3795(3) 0.0623(17) Uani 1 1 d . . .
H18 H 0.0297 0.5740 0.3419 0.075 Uiso 1 1 calc R . .
C19 C 0.0634(9) 0.6632(4) 0.3708(5) 0.132(4) Uani 1 1 d . . .
H19A H 0.0621 0.6851 0.4074 0.198 Uiso 1 1 calc R . .
H19B H -0.0006 0.6810 0.3462 0.198 Uiso 1 1 calc R . .
H19C H 0.1443 0.6688 0.3530 0.198 Uiso 1 1 calc R . .
C20 C -0.0723(7) 0.5827(5) 0.4150(4) 0.119(3) Uani 1 1 d . . .
H20A H -0.0635 0.6041 0.4516 0.179 Uiso 1 1 calc R . .
H20B H -0.0812 0.5370 0.4211 0.179 Uiso 1 1 calc R . .
H20C H -0.1456 0.5989 0.3955 0.179 Uiso 1 1 calc R . .
C21 C 0.4800(6) 0.3253(3) 0.3481(3) 0.0689(19) Uani 1 1 d . . .
H21 H 0.4945 0.3352 0.3072 0.083 Uiso 1 1 calc R . .
C22 C 0.4456(9) 0.2549(4) 0.3544(5) 0.126(3) Uani 1 1 d . . .
H22A H 0.4388 0.2442 0.3947 0.189 Uiso 1 1 calc R . .
H22B H 0.5096 0.2286 0.3368 0.189 Uiso 1 1 calc R . .
H22C H 0.3664 0.2470 0.3356 0.189 Uiso 1 1 calc R . .
C23 C 0.5920(7) 0.3421(5) 0.3815(4) 0.117(3) Uani 1 1 d . . .
H23A H 0.6064 0.3878 0.3790 0.176 Uiso 1 1 calc R . .
H23B H 0.6635 0.3194 0.3663 0.176 Uiso 1 1 calc R . .
H23C H 0.5797 0.3301 0.4212 0.176 Uiso 1 1 calc R . .
C24 C 0.0547(7) 0.3172(3) 0.3056(3) 0.076(2) Uani 1 1 d . . .
H24 H 0.0155 0.3598 0.3013 0.091 Uiso 1 1 calc R . .
C25 C 0.0651(10) 0.2882(6) 0.2509(5) 0.159(5) Uani 1 1 d . . .
H25A H 0.1111 0.2485 0.2542 0.238 Uiso 1 1 calc R . .
H25B H 0.1087 0.3169 0.2251 0.238 Uiso 1 1 calc R . .
H25C H -0.0175 0.2795 0.2359 0.238 Uiso 1 1 calc R . .
C26 C -0.0223(9) 0.2781(5) 0.3444(5) 0.145(4) Uani 1 1 d . . .
H26A H -0.1066 0.2755 0.3295 0.217 Uiso 1 1 calc R . .
H26B H -0.0237 0.2975 0.3820 0.217 Uiso 1 1 calc R . .
H26C H 0.0127 0.2354 0.3470 0.217 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 O7 2.402(3) . ?
Nd1 O1 2.435(3) . ?
Nd1 O15 2.437(3) . ?
Nd1 O4 2.460(3) . ?
Nd1 O14 2.477(3) . ?
Nd1 O10 2.477(3) . ?
Nd1 O13 2.490(3) . ?
Nd1 Cl1 2.8178(13) . ?
O1 P1 1.465(4) . ?
O2 C2 1.454(7) . ?
O2 P1 1.559(4) . ?
O3 C5 1.430(8) . ?
O3 P1 1.541(4) . ?
O4 P2 1.471(3) . ?
O5 C8 1.471(8) . ?
O5 P2 1.549(4) . ?
O6 C11 1.467(7) . ?
O6 P2 1.540(4) . ?
O7 P3 1.473(4) . ?
O8 C15 1.473(7) . ?
O8 P3 1.552(3) . ?
O9 C18 1.474(7) . ?
O9 P3 1.556(4) . ?
O10 P4 1.465(4) . ?
O11 C21 1.470(7) . ?
O11 P4 1.552(4) . ?
O12 C24 1.466(8) . ?
O12 P4 1.555(4) . ?
O13 H13F 0.8500 . ?
O13 H13G 0.8500 . ?
O14 H14E 0.8500 . ?
O14 H14F 0.8501 . ?
O15 H15C 0.8499 . ?
O15 H15D 0.8501 . ?
O16 H16F 0.8498 . ?
O16 H16G 0.8502 . ?
O17 H17F 0.8501 . ?
O17 H17G 0.8499 . ?
O18 H18C 0.8500 . ?
O18 H18D 0.8500 . ?
P1 C1 1.768(5) . ?
P2 C1 1.798(5) . ?
P3 C14 1.763(5) . ?
P4 C14 1.798(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.498(10) . ?
C2 C4 1.505(11) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C7 1.418(12) . ?
C5 C6 1.427(12) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C10 1.496(11) . ?
C8 C9 1.496(11) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C13 1.406(11) . ?
C11 C12 1.440(12) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.458(11) . ?
C15 C17 1.489(11) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.445(10) . ?
C18 C20 1.468(10) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C23 1.460(10) . ?
C21 C22 1.508(10) . ?
C21 H21 0.9800 . ?
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 1.404(11) . ?
C24 C26 1.458(11) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
O7 Nd1 O1 143.20(11) . . ?
O7 Nd1 O15 89.56(13) . . ?
O1 Nd1 O15 101.76(12) . . ?
O7 Nd1 O4 144.08(11) . . ?
O1 Nd1 O4 72.12(11) . . ?
O15 Nd1 O4 71.73(12) . . ?
O7 Nd1 O14 72.25(13) . . ?
O1 Nd1 O14 76.51(12) . . ?
O15 Nd1 O14 138.83(11) . . ?
O4 Nd1 O14 140.70(12) . . ?
O7 Nd1 O10 71.48(12) . . ?
O1 Nd1 O10 144.78(12) . . ?
O15 Nd1 O10 79.16(12) . . ?
O4 Nd1 O10 74.96(11) . . ?
O14 Nd1 O10 125.65(12) . . ?
O7 Nd1 O13 75.55(12) . . ?
O1 Nd1 O13 76.16(12) . . ?
O15 Nd1 O13 69.06(11) . . ?
O4 Nd1 O13 122.11(11) . . ?
O14 Nd1 O13 70.71(12) . . ?
O10 Nd1 O13 133.81(12) . . ?
O7 Nd1 Cl1 105.15(9) . . ?
O1 Nd1 Cl1 84.23(9) . . ?
O15 Nd1 Cl1 146.84(9) . . ?
O4 Nd1 Cl1 79.48(8) . . ?
O14 Nd1 Cl1 74.32(9) . . ?
O10 Nd1 Cl1 77.76(9) . . ?
O13 Nd1 Cl1 142.94(8) . . ?
P1 O1 Nd1 141.1(2) . . ?
C2 O2 P1 124.2(4) . . ?
C5 O3 P1 123.7(4) . . ?
P2 O4 Nd1 141.2(2) . . ?
C8 O5 P2 123.0(4) . . ?
C11 O6 P2 124.9(4) . . ?
P3 O7 Nd1 147.5(2) . . ?
C15 O8 P3 120.8(4) . . ?
C18 O9 P3 121.8(3) . . ?
P4 O10 Nd1 145.7(2) . . ?
C21 O11 P4 124.1(4) . . ?
C24 O12 P4 127.2(4) . . ?
Nd1 O13 H13F 124.8 . . ?
Nd1 O13 H13G 125.3 . . ?
H13F O13 H13G 108.7 . . ?
Nd1 O14 H14E 128.2 . . ?
Nd1 O14 H14F 122.4 . . ?
H14E O14 H14F 108.6 . . ?
Nd1 O15 H15C 113.7 . . ?
Nd1 O15 H15D 131.7 . . ?
H15C O15 H15D 108.2 . . ?
H16F O16 H16G 108.4 . . ?
H17F O17 H17G 108.4 . . ?
H18C O18 H18D 108.7 . . ?
O1 P1 O3 115.6(2) . . ?
O1 P1 O2 113.5(2) . . ?
O3 P1 O2 104.1(2) . . ?
O1 P1 C1 112.3(2) . . ?
O3 P1 C1 103.1(2) . . ?
O2 P1 C1 107.3(2) . . ?
O4 P2 O6 113.8(2) . . ?
O4 P2 O5 116.0(2) . . ?
O6 P2 O5 104.9(2) . . ?
O4 P2 C1 111.1(2) . . ?
O6 P2 C1 107.2(2) . . ?
O5 P2 C1 102.8(2) . . ?
O7 P3 O8 115.8(2) . . ?
O7 P3 O9 113.4(2) . . ?
O8 P3 O9 104.3(2) . . ?
O7 P3 C14 111.9(2) . . ?
O8 P3 C14 104.0(2) . . ?
O9 P3 C14 106.6(2) . . ?
O10 P4 O11 115.5(2) . . ?
O10 P4 O12 115.8(2) . . ?
O11 P4 O12 102.5(2) . . ?
O10 P4 C14 111.8(2) . . ?
O11 P4 C14 103.2(2) . . ?
O12 P4 C14 106.8(2) . . ?
P1 C1 P2 113.1(3) . . ?
P1 C1 H1A 109.0 . . ?
P2 C1 H1A 109.0 . . ?
P1 C1 H1B 109.0 . . ?
P2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
O2 C2 C3 107.9(6) . . ?
O2 C2 C4 105.1(7) . . ?
C3 C2 C4 112.7(7) . . ?
O2 C2 H2 110.3 . . ?
C3 C2 H2 110.3 . . ?
C4 C2 H2 110.3 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 C6 111.7(9) . . ?
C7 C5 O3 111.1(7) . . ?
C6 C5 O3 107.7(8) . . ?
C7 C5 H5 108.8 . . ?
C6 C5 H5 108.8 . . ?
O3 C5 H5 108.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O5 C8 C10 107.1(7) . . ?
O5 C8 C9 106.9(6) . . ?
C10 C8 C9 115.3(8) . . ?
O5 C8 H8 109.1 . . ?
C10 C8 H8 109.1 . . ?
C9 C8 H8 109.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 114.8(9) . . ?
C13 C11 O6 109.4(7) . . ?
C12 C11 O6 108.2(7) . . ?
C13 C11 H11 108.1 . . ?
C12 C11 H11 108.1 . . ?
O6 C11 H11 108.1 . . ?
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 . . ?
P3 C14 P4 114.9(3) . . ?
P3 C14 H14A 108.5 . . ?
P4 C14 H14A 108.5 . . ?
P3 C14 H14B 108.5 . . ?
P4 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 O8 107.2(7) . . ?
C16 C15 C17 113.1(7) . . ?
O8 C15 C17 107.3(6) . . ?
C16 C15 H15 109.7 . . ?
O8 C15 H15 109.7 . . ?
C17 C15 H15 109.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 112.9(7) . . ?
C19 C18 O9 108.0(6) . . ?
C20 C18 O9 108.0(5) . . ?
C19 C18 H18 109.3 . . ?
C20 C18 H18 109.3 . . ?
O9 C18 H18 109.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 O11 106.8(6) . . ?
C23 C21 C22 112.2(7) . . ?
O11 C21 C22 109.5(6) . . ?
C23 C21 H21 109.4 . . ?
O11 C21 H21 109.4 . . ?
C22 C21 H21 109.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 111.2(7) . . ?
C25 C24 O12 111.0(7) . . ?
C26 C24 O12 107.7(7) . . ?
C25 C24 H24 109.0 . . ?
C26 C24 H24 109.0 . . ?
O12 C24 H24 109.0 . . ?
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 . . ?

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
O7 Nd1 O1 P1 -152.2(3) . . . . ?
O15 Nd1 O1 P1 102.4(3) . . . . ?
O4 Nd1 O1 P1 36.3(3) . . . . ?
O14 Nd1 O1 P1 -119.8(3) . . . . ?
O10 Nd1 O1 P1 14.6(4) . . . . ?
O13 Nd1 O1 P1 167.2(3) . . . . ?
Cl1 Nd1 O1 P1 -44.5(3) . . . . ?
O7 Nd1 O4 P2 160.0(3) . . . . ?
O1 Nd1 O4 P2 -28.6(3) . . . . ?
O15 Nd1 O4 P2 -138.0(4) . . . . ?
O14 Nd1 O4 P2 10.0(4) . . . . ?
O10 Nd1 O4 P2 138.6(3) . . . . ?
O13 Nd1 O4 P2 -88.7(3) . . . . ?
Cl1 Nd1 O4 P2 58.6(3) . . . . ?
O1 Nd1 O7 P3 -174.0(3) . . . . ?
O15 Nd1 O7 P3 -64.8(4) . . . . ?
O4 Nd1 O7 P3 -7.8(5) . . . . ?
O14 Nd1 O7 P3 152.8(4) . . . . ?
O10 Nd1 O7 P3 13.9(4) . . . . ?
O13 Nd1 O7 P3 -133.2(4) . . . . ?
Cl1 Nd1 O7 P3 85.1(4) . . . . ?
O7 Nd1 O10 P4 -11.1(3) . . . . ?
O1 Nd1 O10 P4 177.2(3) . . . . ?
O15 Nd1 O10 P4 82.1(4) . . . . ?
O4 Nd1 O10 P4 155.9(4) . . . . ?
O14 Nd1 O10 P4 -61.6(4) . . . . ?
O13 Nd1 O10 P4 35.6(4) . . . . ?
Cl1 Nd1 O10 P4 -121.8(4) . . . . ?
Nd1 O1 P1 O3 -125.2(3) . . . . ?
Nd1 O1 P1 O2 114.6(3) . . . . ?
Nd1 O1 P1 C1 -7.3(4) . . . . ?
C5 O3 P1 O1 -47.9(6) . . . . ?
C5 O3 P1 O2 77.3(6) . . . . ?
C5 O3 P1 C1 -170.8(5) . . . . ?
C2 O2 P1 O1 -15.1(6) . . . . ?
C2 O2 P1 O3 -141.6(5) . . . . ?
C2 O2 P1 C1 109.6(5) . . . . ?
Nd1 O4 P2 O6 -125.5(3) . . . . ?
Nd1 O4 P2 O5 112.6(3) . . . . ?
Nd1 O4 P2 C1 -4.3(4) . . . . ?
C11 O6 P2 O4 18.1(6) . . . . ?
C11 O6 P2 O5 145.9(5) . . . . ?
C11 O6 P2 C1 -105.2(5) . . . . ?
C8 O5 P2 O4 59.9(5) . . . . ?
C8 O5 P2 O6 -66.6(5) . . . . ?
C8 O5 P2 C1 -178.7(5) . . . . ?
Nd1 O7 P3 O8 84.8(4) . . . . ?
Nd1 O7 P3 O9 -154.7(4) . . . . ?
Nd1 O7 P3 C14 -34.1(5) . . . . ?
C15 O8 P3 O7 41.1(5) . . . . ?
C15 O8 P3 O9 -84.1(5) . . . . ?
C15 O8 P3 C14 164.3(4) . . . . ?
C18 O9 P3 O7 39.0(5) . . . . ?
C18 O9 P3 O8 165.7(4) . . . . ?
C18 O9 P3 C14 -84.6(5) . . . . ?
Nd1 O10 P4 O11 -88.2(4) . . . . ?
Nd1 O10 P4 O12 151.9(3) . . . . ?
Nd1 O10 P4 C14 29.3(4) . . . . ?
C21 O11 P4 O10 -49.2(5) . . . . ?
C21 O11 P4 O12 77.7(5) . . . . ?
C21 O11 P4 C14 -171.5(4) . . . . ?
C24 O12 P4 O10 -55.7(6) . . . . ?
C24 O12 P4 O11 177.6(5) . . . . ?
C24 O12 P4 C14 69.5(6) . . . . ?
O1 P1 C1 P2 -46.0(4) . . . . ?
O3 P1 C1 P2 79.1(3) . . . . ?
O2 P1 C1 P2 -171.3(3) . . . . ?
O4 P2 C1 P1 50.3(4) . . . . ?
O6 P2 C1 P1 175.3(3) . . . . ?
O5 P2 C1 P1 -74.4(3) . . . . ?
P1 O2 C2 C3 -117.2(6) . . . . ?
P1 O2 C2 C4 122.4(6) . . . . ?
P1 O3 C5 C7 100.6(8) . . . . ?
P1 O3 C5 C6 -136.8(7) . . . . ?
P2 O5 C8 C10 108.3(7) . . . . ?
P2 O5 C8 C9 -127.6(6) . . . . ?
P2 O6 C11 C13 -117.3(8) . . . . ?
P2 O6 C11 C12 116.9(8) . . . . ?
O7 P3 C14 P4 43.7(3) . . . . ?
O8 P3 C14 P4 -82.0(3) . . . . ?
O9 P3 C14 P4 168.2(3) . . . . ?
O10 P4 C14 P3 -42.3(4) . . . . ?
O11 P4 C14 P3 82.4(3) . . . . ?
O12 P4 C14 P3 -170.0(3) . . . . ?
P3 O8 C15 C16 -139.5(6) . . . . ?
P3 O8 C15 C17 98.7(7) . . . . ?
P3 O9 C18 C19 -106.5(6) . . . . ?
P3 O9 C18 C20 131.1(6) . . . . ?
P4 O11 C21 C23 152.0(5) . . . . ?
P4 O11 C21 C22 -86.4(7) . . . . ?
P4 O12 C24 C25 98.0(8) . . . . ?
P4 O12 C24 C26 -140.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.072
####################################################################### 
# 
# 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_111115e
_database_code_depnum_ccdc_archive 'CCDC 868854'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H86 Cl4 O24 P4 Sc2'
_chemical_formula_weight         1162.57

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.2541(11)
_cell_length_b                   12.3626(14)
_cell_length_c                   12.4492(16)
_cell_angle_alpha                77.1300(10)
_cell_angle_beta                 81.321(2)
_cell_angle_gamma                67.0670(10)
_cell_volume                     1413.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1868
_cell_measurement_theta_min      2.508
_cell_measurement_theta_max      22.704

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8239
_exptl_absorpt_correction_T_max  0.8623
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7178
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4890
_reflns_number_gt                2763
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1508P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4890
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0711
_refine_ls_wR_factor_ref         0.2474
_refine_ls_wR_factor_gt          0.2115
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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
Sc1 Sc 0.45475(10) 0.63631(8) 0.50657(8) 0.0437(3) Uani 1 1 d . . .
Cl1 Cl 0.86347(18) 0.41231(19) 0.66636(17) 0.0886(6) Uani 1 1 d . . .
Cl2 Cl 0.7728(3) 0.0204(2) 0.3679(3) 0.1488(13) Uani 1 1 d . . .
O1 O 0.4567(4) 0.5970(3) 0.6785(3) 0.0530(10) Uani 1 1 d . . .
O2 O 0.3013(4) 0.5509(4) 0.8474(3) 0.0611(11) Uani 1 1 d . . .
O3 O 0.4839(5) 0.6264(4) 0.8655(3) 0.0613(11) Uani 1 1 d . . .
O4 O 0.4498(4) 0.6903(3) 0.3362(3) 0.0522(10) Uani 1 1 d . . .
O5 O 0.5984(4) 0.7192(3) 0.1563(3) 0.0547(10) Uani 1 1 d . . .
O6 O 0.3416(4) 0.8315(3) 0.1653(3) 0.0605(11) Uani 1 1 d . . .
O7 O 0.6322(3) 0.4850(3) 0.4974(3) 0.0460(9) Uani 1 1 d . . .
H7D H 0.7191 0.4756 0.4955 0.055 Uiso 1 1 d R . .
O8 O 0.2574(4) 0.7796(4) 0.5255(3) 0.0709(12) Uani 1 1 d . . .
H8D H 0.1770 0.7855 0.5093 0.085 Uiso 1 1 d R . .
H8E H 0.2455 0.8380 0.5560 0.085 Uiso 1 1 d R . .
O9 O 0.5677(5) 0.7486(4) 0.5031(4) 0.0815(14) Uani 1 1 d . . .
H9F H 0.5460 0.8191 0.4662 0.098 Uiso 1 1 d R . .
H9G H 0.6441 0.7305 0.5335 0.098 Uiso 1 1 d R . .
O10 O 1.0110(6) 0.7928(6) 0.4745(6) 0.135(2) Uani 1 1 d . . .
H10F H 0.9462 0.8534 0.4422 0.162 Uiso 1 1 d R . .
H10G H 1.0418 0.7399 0.4338 0.162 Uiso 1 1 d R . .
O11 O 0.4951(9) 0.9698(6) 0.3854(7) 0.156(3) Uani 1 1 d . . .
H11C H 0.5729 0.9793 0.3623 0.187 Uiso 1 1 d R . .
H11D H 0.4754 0.9824 0.4514 0.187 Uiso 1 1 d R . .
O12 O 0.7930(9) 0.7000(10) 0.5926(8) 0.180(4) Uani 1 1 d . . .
H12F H 0.7792 0.6457 0.6429 0.216 Uiso 1 1 d R . .
P1 P 0.44794(15) 0.55173(13) 0.79828(11) 0.0454(4) Uani 1 1 d . . .
P2 P 0.45721(14) 0.71215(12) 0.21470(11) 0.0452(4) Uani 1 1 d . . .
C1 C 0.5642(6) 0.4030(5) 0.8368(4) 0.0501(14) Uani 1 1 d . . .
H1A H 0.5569 0.3834 0.9168 0.060 Uiso 1 1 calc R . .
H1B H 0.6601 0.4000 0.8145 0.060 Uiso 1 1 calc R . .
C2 C 0.1721(7) 0.6595(7) 0.8233(6) 0.082(2) Uani 1 1 d . . .
H2 H 0.1996 0.7244 0.7790 0.098 Uiso 1 1 calc R . .
C3 C 0.0849(9) 0.6311(10) 0.7597(9) 0.136(4) Uani 1 1 d . . .
H3A H 0.1278 0.6265 0.6859 0.204 Uiso 1 1 calc R . .
H3B H -0.0082 0.6925 0.7571 0.204 Uiso 1 1 calc R . .
H3C H 0.0778 0.5559 0.7942 0.204 Uiso 1 1 calc R . .
C4 C 0.1025(11) 0.6929(11) 0.9307(8) 0.161(5) Uani 1 1 d . . .
H4A H 0.0113 0.7555 0.9193 0.241 Uiso 1 1 calc R . .
H4B H 0.1604 0.7204 0.9632 0.241 Uiso 1 1 calc R . .
H4C H 0.0909 0.6247 0.9793 0.241 Uiso 1 1 calc R . .
C5 C 0.5634(9) 0.7047(7) 0.8195(6) 0.079(2) Uani 1 1 d . . .
H5 H 0.5745 0.7165 0.7387 0.095 Uiso 1 1 calc R . .
C6 C 0.4776(11) 0.8198(8) 0.8594(8) 0.117(3) Uani 1 1 d . . .
H6A H 0.3834 0.8500 0.8349 0.176 Uiso 1 1 calc R . .
H6B H 0.5216 0.8770 0.8301 0.176 Uiso 1 1 calc R . .
H6C H 0.4727 0.8060 0.9386 0.176 Uiso 1 1 calc R . .
C7 C 0.7038(10) 0.6428(10) 0.8693(9) 0.124(4) Uani 1 1 d . . .
H7A H 0.6922 0.6501 0.9456 0.186 Uiso 1 1 calc R . .
H7B H 0.7694 0.6787 0.8305 0.186 Uiso 1 1 calc R . .
H7C H 0.7400 0.5599 0.8636 0.186 Uiso 1 1 calc R . .
C8 C 0.6628(8) 0.7972(7) 0.1837(6) 0.077(2) Uani 1 1 d . . .
H8A H 0.5969 0.8497 0.2327 0.093 Uiso 1 1 calc R . .
C9 C 0.6962(11) 0.8690(8) 0.0779(8) 0.124(3) Uani 1 1 d . . .
H9A H 0.7412 0.9187 0.0927 0.185 Uiso 1 1 calc R . .
H9B H 0.6100 0.9182 0.0428 0.185 Uiso 1 1 calc R . .
H9C H 0.7589 0.8164 0.0301 0.185 Uiso 1 1 calc R . .
C10 C 0.7923(10) 0.7193(10) 0.2380(9) 0.131(4) Uani 1 1 d . . .
H10A H 0.7730 0.6585 0.2932 0.197 Uiso 1 1 calc R . .
H10B H 0.8249 0.7655 0.2724 0.197 Uiso 1 1 calc R . .
H10C H 0.8642 0.6828 0.1843 0.197 Uiso 1 1 calc R . .
C11 C 0.1997(6) 0.8847(6) 0.2188(6) 0.0686(18) Uani 1 1 d . . .
H11 H 0.1867 0.8270 0.2835 0.082 Uiso 1 1 calc R . .
C12 C 0.1916(9) 0.9912(8) 0.2564(8) 0.112(3) Uani 1 1 d . . .
H12A H 0.2700 0.9713 0.3001 0.167 Uiso 1 1 calc R . .
H12B H 0.1041 1.0208 0.3001 0.167 Uiso 1 1 calc R . .
H12C H 0.1953 1.0514 0.1935 0.167 Uiso 1 1 calc R . .
C13 C 0.0940(8) 0.9046(8) 0.1368(8) 0.113(3) Uani 1 1 d . . .
H13A H -0.0007 0.9368 0.1699 0.170 Uiso 1 1 calc R . .
H13B H 0.1089 0.8300 0.1164 0.170 Uiso 1 1 calc R . .
H13C H 0.1068 0.9597 0.0722 0.170 Uiso 1 1 calc R . .
C14 C 0.8718(13) 0.6354(11) 0.5233(11) 0.146(4) Uani 1 1 d . . .
H14A H 0.9619 0.6447 0.5104 0.218 Uiso 1 1 calc R . .
H14B H 0.8268 0.6597 0.4550 0.218 Uiso 1 1 calc R . .
H14C H 0.8861 0.5532 0.5523 0.218 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
Sc1 O7 2.033(4) 2_666 ?
Sc1 O7 2.050(3) . ?
Sc1 O4 2.078(4) . ?
Sc1 O1 2.088(4) . ?
Sc1 O9 2.117(4) . ?
Sc1 O8 2.130(4) . ?
Sc1 Sc1 3.1636(19) 2_666 ?
O1 P1 1.474(4) . ?
O2 C2 1.484(7) . ?
O2 P1 1.538(4) . ?
O3 C5 1.468(8) . ?
O3 P1 1.547(4) . ?
O4 P2 1.472(4) . ?
O5 C8 1.481(8) . ?
O5 P2 1.544(4) . ?
O6 C11 1.466(7) . ?
O6 P2 1.554(4) . ?
O7 Sc1 2.033(4) 2_666 ?
O7 H7D 0.8499 . ?
O8 H8D 0.8500 . ?
O8 H8E 0.8501 . ?
O9 H9F 0.8500 . ?
O9 H9G 0.8499 . ?
O10 H10F 0.8500 . ?
O10 H10G 0.8500 . ?
O11 H11C 0.8500 . ?
O11 H11D 0.8501 . ?
O12 C14 1.276(12) . ?
O12 H12F 0.8501 . ?
P1 C1 1.762(6) . ?
P2 C1 1.783(6) 2_666 ?
C1 P2 1.783(6) 2_666 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.460(12) . ?
C2 C4 1.482(11) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C7 1.497(12) . ?
C5 C6 1.500(11) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C10 1.460(11) . ?
C8 C9 1.490(10) . ?
C8 H8A 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.462(10) . ?
C11 C13 1.513(9) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

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
O7 Sc1 O7 78.43(15) 2_666 . ?
O7 Sc1 O4 90.90(15) 2_666 . ?
O7 Sc1 O4 94.08(14) . . ?
O7 Sc1 O1 93.18(15) 2_666 . ?
O7 Sc1 O1 89.32(14) . . ?
O4 Sc1 O1 175.14(15) . . ?
O7 Sc1 O9 173.27(17) 2_666 . ?
O7 Sc1 O9 95.19(17) . . ?
O4 Sc1 O9 87.38(17) . . ?
O1 Sc1 O9 88.86(17) . . ?
O7 Sc1 O8 95.45(16) 2_666 . ?
O7 Sc1 O8 173.12(16) . . ?
O4 Sc1 O8 89.11(15) . . ?
O1 Sc1 O8 87.88(15) . . ?
O9 Sc1 O8 91.04(19) . . ?
O7 Sc1 Sc1 39.40(9) 2_666 2_666 ?
O7 Sc1 Sc1 39.03(10) . 2_666 ?
O4 Sc1 Sc1 93.22(11) . 2_666 ?
O1 Sc1 Sc1 91.60(11) . 2_666 ?
O9 Sc1 Sc1 134.18(15) . 2_666 ?
O8 Sc1 Sc1 134.77(14) . 2_666 ?
P1 O1 Sc1 169.1(3) . . ?
C2 O2 P1 120.1(4) . . ?
C5 O3 P1 124.3(4) . . ?
P2 O4 Sc1 172.6(2) . . ?
C8 O5 P2 122.0(4) . . ?
C11 O6 P2 124.5(4) . . ?
Sc1 O7 Sc1 101.57(15) 2_666 . ?
Sc1 O7 H7D 129.2 2_666 . ?
Sc1 O7 H7D 129.2 . . ?
Sc1 O8 H8D 126.7 . . ?
Sc1 O8 H8E 124.7 . . ?
H8D O8 H8E 108.4 . . ?
Sc1 O9 H9F 124.4 . . ?
Sc1 O9 H9G 127.1 . . ?
H9F O9 H9G 108.4 . . ?
H10F O10 H10G 108.5 . . ?
H11C O11 H11D 107.8 . . ?
C14 O12 H12F 99.3 . . ?
O1 P1 O2 114.9(2) . . ?
O1 P1 O3 112.2(2) . . ?
O2 P1 O3 105.3(2) . . ?
O1 P1 C1 113.4(2) . . ?
O2 P1 C1 104.0(2) . . ?
O3 P1 C1 106.2(2) . . ?
O4 P2 O5 115.4(2) . . ?
O4 P2 O6 112.9(2) . . ?
O5 P2 O6 104.6(2) . . ?
O4 P2 C1 112.1(2) . 2_666 ?
O5 P2 C1 104.4(2) . 2_666 ?
O6 P2 C1 106.7(2) . 2_666 ?
P1 C1 P2 119.0(3) . 2_666 ?
P1 C1 H1A 107.6 . . ?
P2 C1 H1A 107.6 2_666 . ?
P1 C1 H1B 107.6 . . ?
P2 C1 H1B 107.6 2_666 . ?
H1A C1 H1B 107.0 . . ?
C3 C2 C4 114.2(8) . . ?
C3 C2 O2 107.5(7) . . ?
C4 C2 O2 107.2(6) . . ?
C3 C2 H2 109.3 . . ?
C4 C2 H2 109.3 . . ?
O2 C2 H2 109.3 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C7 104.8(7) . . ?
O3 C5 C6 104.7(6) . . ?
C7 C5 C6 112.3(7) . . ?
O3 C5 H5 111.6 . . ?
C7 C5 H5 111.6 . . ?
C6 C5 H5 111.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 O5 107.2(7) . . ?
C10 C8 C9 110.8(7) . . ?
O5 C8 C9 107.4(6) . . ?
C10 C8 H8A 110.5 . . ?
O5 C8 H8A 110.5 . . ?
C9 C8 H8A 110.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 O6 108.6(6) . . ?
C12 C11 C13 115.8(6) . . ?
O6 C11 C13 106.9(6) . . ?
C12 C11 H11 108.5 . . ?
O6 C11 H11 108.5 . . ?
C13 C11 H11 108.5 . . ?
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 . . ?
O12 C14 H14A 109.5 . . ?
O12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
O7 Sc1 O1 P1 3.6(13) 2_666 . . . ?
O7 Sc1 O1 P1 -74.8(13) . . . . ?
O4 Sc1 O1 P1 150.7(15) . . . . ?
O9 Sc1 O1 P1 -170.0(13) . . . . ?
O8 Sc1 O1 P1 98.9(13) . . . . ?
Sc1 Sc1 O1 P1 -35.8(13) 2_666 . . . ?
O7 Sc1 O4 P2 -56(2) 2_666 . . . ?
O7 Sc1 O4 P2 22(2) . . . . ?
O1 Sc1 O4 P2 156.5(17) . . . . ?
O9 Sc1 O4 P2 117(2) . . . . ?
O8 Sc1 O4 P2 -152(2) . . . . ?
Sc1 Sc1 O4 P2 -17(2) 2_666 . . . ?
O7 Sc1 O7 Sc1 0.0 2_666 . . 2_666 ?
O4 Sc1 O7 Sc1 -90.09(16) . . . 2_666 ?
O1 Sc1 O7 Sc1 93.38(17) . . . 2_666 ?
O9 Sc1 O7 Sc1 -177.82(17) . . . 2_666 ?
O8 Sc1 O7 Sc1 27.4(13) . . . 2_666 ?
Sc1 O1 P1 O2 -54.9(13) . . . . ?
Sc1 O1 P1 O3 -175.1(12) . . . . ?
Sc1 O1 P1 C1 64.6(13) . . . . ?
C2 O2 P1 O1 -49.8(5) . . . . ?
C2 O2 P1 O3 74.1(5) . . . . ?
C2 O2 P1 C1 -174.4(5) . . . . ?
C5 O3 P1 O1 -19.8(6) . . . . ?
C5 O3 P1 O2 -145.4(5) . . . . ?
C5 O3 P1 C1 104.6(5) . . . . ?
Sc1 O4 P2 O5 -79(2) . . . . ?
Sc1 O4 P2 O6 161(2) . . . . ?
Sc1 O4 P2 C1 41(2) . . . 2_666 ?
C8 O5 P2 O4 -50.9(5) . . . . ?
C8 O5 P2 O6 73.7(5) . . . . ?
C8 O5 P2 C1 -174.4(5) . . . 2_666 ?
C11 O6 P2 O4 -31.9(5) . . . . ?
C11 O6 P2 O5 -158.2(5) . . . . ?
C11 O6 P2 C1 91.6(5) . . . 2_666 ?
O1 P1 C1 P2 -62.2(4) . . . 2_666 ?
O2 P1 C1 P2 63.4(4) . . . 2_666 ?
O3 P1 C1 P2 174.2(3) . . . 2_666 ?
P1 O2 C2 C3 115.1(7) . . . . ?
P1 O2 C2 C4 -121.7(8) . . . . ?
P1 O3 C5 C7 -109.5(6) . . . . ?
P1 O3 C5 C6 132.1(5) . . . . ?
P2 O5 C8 C10 111.5(7) . . . . ?
P2 O5 C8 C9 -129.4(6) . . . . ?
P2 O6 C11 C12 109.2(6) . . . . ?
P2 O6 C11 C13 -125.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_110627e
_database_code_depnum_ccdc_archive 'CCDC 868724'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H80 Cl3 Er O22 P4'
_chemical_formula_weight         1142.39

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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.4150(10)
_cell_length_b                   15.6001(16)
_cell_length_c                   18.1899(19)
_cell_angle_alpha                89.380(2)
_cell_angle_beta                 75.5300(10)
_cell_angle_gamma                74.2320(10)
_cell_volume                     2748.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4043
_cell_measurement_theta_min      3.021
_cell_measurement_theta_max      21.79

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1182
_exptl_absorpt_coefficient_mu    1.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4766
_exptl_absorpt_correction_T_max  0.6067
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14054
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_sigmaI/netI    0.1038
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         25.02
_reflns_number_total             9604
_reflns_number_gt                6839
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1244P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9604
_refine_ls_number_parameters     581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.2187
_refine_ls_wR_factor_gt          0.1956
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
Er1 Er 0.54864(4) 0.79771(3) 0.29879(2) 0.04057(18) Uani 1 1 d . . .
P1 P 0.5433(3) 0.63629(16) 0.44516(15) 0.0432(6) Uani 1 1 d . A .
P2 P 0.6425(3) 0.55402(18) 0.28814(18) 0.0559(7) Uani 1 1 d . A .
P3 P 0.6540(3) 0.8148(2) 0.09404(17) 0.0578(7) Uani 1 1 d . B .
P4 P 0.5198(3) 0.98727(19) 0.18506(16) 0.0512(7) Uani 1 1 d . B .
Cl1 Cl 0.4855(3) 0.11011(19) 0.42496(16) 0.0584(7) Uani 1 1 d . . .
Cl2 Cl 0.2133(3) 0.6470(2) 0.3199(2) 0.0770(9) Uani 1 1 d . . .
Cl3 Cl 0.2013(3) 0.8792(3) 0.14301(19) 0.0813(9) Uani 1 1 d . . .
O1 O 0.5351(6) 0.7241(4) 0.4122(4) 0.0426(15) Uani 1 1 d . . .
O2 O 0.6805(7) 0.5923(4) 0.4665(4) 0.0580(19) Uani 1 1 d . . .
O3 O 0.4297(7) 0.6389(4) 0.5196(4) 0.0575(18) Uani 1 1 d . . .
O4 O 0.6288(8) 0.6448(5) 0.2621(4) 0.0608(19) Uani 1 1 d . . .
O5 O 0.7885(8) 0.5012(5) 0.2920(6) 0.080(3) Uani 1 1 d . . .
O6 O 0.6072(12) 0.4889(7) 0.2389(7) 0.105(3) Uani 1 1 d . . .
O7 O 0.6716(7) 0.7860(5) 0.1682(4) 0.0573(18) Uani 1 1 d . . .
O8 O 0.5942(11) 0.7509(8) 0.0565(6) 0.099(3) Uani 1 1 d . . .
O9 O 0.7861(9) 0.8185(7) 0.0348(5) 0.083(3) Uani 1 1 d . . .
O10 O 0.4886(7) 0.9393(4) 0.2544(4) 0.0505(16) Uani 1 1 d . . .
O11 O 0.4115(8) 1.0791(5) 0.1851(5) 0.069(2) Uani 1 1 d . . .
O12 O 0.6614(7) 1.0092(5) 0.1675(4) 0.0598(19) Uani 1 1 d . . .
O13 O 0.3922(7) 0.7668(5) 0.2358(4) 0.0582(18) Uani 1 1 d . . .
H13I H 0.3472 0.7327 0.2599 0.070 Uiso 1 1 d R . .
H13J H 0.3435 0.7991 0.2093 0.070 Uiso 1 1 d R . .
O14 O 0.3226(6) 0.8545(5) 0.3751(4) 0.0560(18) Uani 1 1 d . . .
H14E H 0.2553 0.8750 0.3554 0.067 Uiso 1 1 d R . .
H14F H 0.3018 0.8792 0.4195 0.067 Uiso 1 1 d R . .
O15 O 0.5678(7) 0.8957(4) 0.3927(4) 0.0506(16) Uani 1 1 d . . .
H15C H 0.5491 0.9522 0.3914 0.061 Uiso 1 1 d R . .
H15D H 0.5580 0.8828 0.4389 0.061 Uiso 1 1 d R . .
O16 O 0.7827(6) 0.7754(5) 0.2922(4) 0.0570(19) Uani 1 1 d . . .
H16I H 0.8115 0.7912 0.3282 0.068 Uiso 1 1 d R . .
H16J H 0.8520 0.7562 0.2543 0.068 Uiso 1 1 d R . .
O17 O 0.7579(8) 0.0618(5) 0.4808(5) 0.068(2) Uani 1 1 d . . .
H17I H 0.6842 0.0731 0.4659 0.081 Uiso 1 1 d R . .
H17J H 0.7764 0.0082 0.4936 0.081 Uiso 1 1 d R . .
O18 O 0.0971(8) 0.9244(5) 0.3180(4) 0.067(2) Uani 1 1 d . . .
H18C H 0.0680 0.9792 0.3335 0.081 Uiso 1 1 d R . .
H18D H 0.1223 0.9210 0.2697 0.081 Uiso 1 1 d R . .
O19 O 0.0539(8) 0.1887(5) 0.6197(4) 0.067(2) Uani 1 1 d . . .
H19F H 0.0193 0.1466 0.6363 0.081 Uiso 1 1 d R . .
H19G H -0.0089 0.2377 0.6325 0.081 Uiso 1 1 d R . .
O20 O 0.1718(9) 0.1133(6) 0.4749(5) 0.080(2) Uani 1 1 d . . .
H20F H 0.2562 0.1131 0.4622 0.096 Uiso 1 1 d R . .
H20G H 0.1361 0.1370 0.5199 0.096 Uiso 1 1 d R . .
O21 O 0.9970(9) 0.0900(6) 0.3894(5) 0.081(2) Uani 1 1 d . . .
H21C H 0.9246 0.0811 0.4183 0.097 Uiso 1 1 d R . .
H21D H 1.0492 0.0968 0.4168 0.097 Uiso 1 1 d R . .
O22 O 0.9518(9) 0.2757(7) 0.8041(5) 0.092(3) Uani 1 1 d . . .
H22F H 0.9127 0.3000 0.7703 0.110 Uiso 1 1 d R . .
H22G H 0.9169 0.2338 0.8211 0.110 Uiso 1 1 d R . .
C1 C 0.5353(10) 0.5552(6) 0.3795(6) 0.051(3) Uani 1 1 d . . .
H1A H 0.5612 0.4966 0.3990 0.061 Uiso 1 1 calc R A .
H1B H 0.4408 0.5668 0.3760 0.061 Uiso 1 1 calc R . .
C2 C 0.7327(12) 0.6396(8) 0.5162(8) 0.074(4) Uani 1 1 d . . .
H2 H 0.6833 0.7032 0.5204 0.088 Uiso 1 1 calc R . .
C3 C 0.7099(16) 0.6048(11) 0.5914(9) 0.100(5) Uani 1 1 d . . .
H3A H 0.6157 0.6304 0.6192 0.150 Uiso 1 1 calc R . .
H3B H 0.7701 0.6200 0.6181 0.150 Uiso 1 1 calc R . .
H3C H 0.7288 0.5411 0.5866 0.150 Uiso 1 1 calc R . .
C4 C 0.8820(18) 0.6280(13) 0.4791(11) 0.129(7) Uani 1 1 d . . .
H4A H 0.9180 0.6626 0.5079 0.194 Uiso 1 1 calc R . .
H4B H 0.8920 0.6478 0.4284 0.194 Uiso 1 1 calc R . .
H4C H 0.9318 0.5661 0.4772 0.194 Uiso 1 1 calc R . .
C5 C 0.2971(11) 0.7088(7) 0.5462(7) 0.062(3) Uani 1 1 d . . .
H5 H 0.2986 0.7628 0.5183 0.074 Uiso 1 1 calc R . .
C6 C 0.1838(15) 0.6720(11) 0.5353(9) 0.097(5) Uani 1 1 d . . .
H6A H 0.1852 0.6705 0.4824 0.145 Uiso 1 1 calc R . .
H6B H 0.0964 0.7093 0.5641 0.145 Uiso 1 1 calc R . .
H6C H 0.1972 0.6127 0.5527 0.145 Uiso 1 1 calc R . .
C7 C 0.2802(16) 0.7274(10) 0.6294(8) 0.090(4) Uani 1 1 d . . .
H7A H 0.2720 0.6750 0.6561 0.135 Uiso 1 1 calc R . .
H7B H 0.1985 0.7756 0.6489 0.135 Uiso 1 1 calc R . .
H7C H 0.3592 0.7436 0.6362 0.135 Uiso 1 1 calc R . .
C8 C 0.9154(17) 0.5188(13) 0.2587(11) 0.116(6) Uani 1 1 d . . .
H8 H 0.9066 0.5766 0.2829 0.140 Uiso 1 1 calc R . .
C9 C 1.0219(19) 0.4570(14) 0.2864(13) 0.157(9) Uani 1 1 d . . .
H9A H 0.9944 0.4039 0.3006 0.235 Uiso 1 1 calc R . .
H9B H 1.0351 0.4844 0.3299 0.235 Uiso 1 1 calc R . .
H9C H 1.1067 0.4419 0.2471 0.235 Uiso 1 1 calc R . .
C10 C 0.953(2) 0.5313(14) 0.1807(12) 0.151(8) Uani 1 1 d . . .
H10A H 0.9783 0.4749 0.1526 0.227 Uiso 1 1 calc R . .
H10B H 1.0302 0.5561 0.1697 0.227 Uiso 1 1 calc R . .
H10C H 0.8767 0.5714 0.1665 0.227 Uiso 1 1 calc R . .
C11 C 0.568(8) 0.479(4) 0.170(5) 0.109(19) Uani 0.46(4) 1 d P A 1
H11 H 0.5303 0.5354 0.1486 0.131 Uiso 0.46(4) 1 calc PR A 1
C12 C 0.464(9) 0.427(5) 0.203(5) 0.111(19) Uani 0.46(4) 1 d P A 1
H12A H 0.4722 0.3802 0.1663 0.166 Uiso 0.46(4) 1 calc PR A 1
H12B H 0.3717 0.4659 0.2145 0.166 Uiso 0.46(4) 1 calc PR A 1
H12C H 0.4819 0.4004 0.2487 0.166 Uiso 0.46(4) 1 calc PR A 1
C13 C 0.699(4) 0.416(3) 0.119(2) 0.125(19) Uani 0.46(4) 1 d P A 1
H13A H 0.7724 0.4437 0.1090 0.187 Uiso 0.46(4) 1 calc PR A 1
H13B H 0.6805 0.4028 0.0715 0.187 Uiso 0.46(4) 1 calc PR A 1
H13C H 0.7246 0.3615 0.1434 0.187 Uiso 0.46(4) 1 calc PR A 1
C11' C 0.535(7) 0.518(3) 0.182(4) 0.097(15) Uani 0.54(4) 1 d P A 2
H11' H 0.4861 0.5815 0.1917 0.116 Uiso 0.54(4) 1 calc PR A 2
C12' C 0.639(4) 0.503(3) 0.104(2) 0.121(15) Uani 0.54(4) 1 d P A 2
H12D H 0.7312 0.4890 0.1101 0.182 Uiso 0.54(4) 1 calc PR A 2
H12E H 0.6220 0.5563 0.0764 0.182 Uiso 0.54(4) 1 calc PR A 2
H12F H 0.6297 0.4546 0.0753 0.182 Uiso 0.54(4) 1 calc PR A 2
C13' C 0.431(7) 0.465(4) 0.185(5) 0.12(2) Uani 0.54(4) 1 d P A 2
H13D H 0.4748 0.4024 0.1877 0.182 Uiso 0.54(4) 1 calc PR A 2
H13E H 0.3981 0.4726 0.1396 0.182 Uiso 0.54(4) 1 calc PR A 2
H13F H 0.3548 0.4850 0.2286 0.182 Uiso 0.54(4) 1 calc PR A 2
C14 C 0.5326(11) 0.9219(8) 0.1009(6) 0.060(3) Uani 1 1 d . . .
H14A H 0.4427 0.9145 0.1021 0.072 Uiso 1 1 calc R B .
H14B H 0.5606 0.9536 0.0563 0.072 Uiso 1 1 calc R . .
C15 C 0.594(3) 0.747(3) -0.0216(19) 0.102(11) Uani 0.65(4) 1 d P B 1
H15 H 0.6087 0.8000 -0.0479 0.122 Uiso 0.65(4) 1 calc PR B 1
C16 C 0.452(3) 0.735(3) -0.015(2) 0.131(14) Uani 0.65(4) 1 d P B 1
H16A H 0.4278 0.7019 0.0291 0.197 Uiso 0.65(4) 1 calc PR B 1
H16B H 0.4531 0.7023 -0.0596 0.197 Uiso 0.65(4) 1 calc PR B 1
H16C H 0.3856 0.7920 -0.0095 0.197 Uiso 0.65(4) 1 calc PR B 1
C17 C 0.712(5) 0.661(4) -0.052(3) 0.129(18) Uani 0.65(4) 1 d P B 1
H17A H 0.7823 0.6743 -0.0915 0.193 Uiso 0.65(4) 1 calc PR B 1
H17B H 0.6761 0.6178 -0.0711 0.193 Uiso 0.65(4) 1 calc PR B 1
H17C H 0.7514 0.6362 -0.0108 0.193 Uiso 0.65(4) 1 calc PR B 1
C15' C 0.603(5) 0.674(5) 0.013(3) 0.10(2) Uani 0.35(4) 1 d P B 2
H15' H 0.6655 0.6211 0.0270 0.121 Uiso 0.35(4) 1 calc PR B 2
C16' C 0.660(10) 0.694(7) -0.070(6) 0.12(3) Uani 0.35(4) 1 d P B 2
H16D H 0.5965 0.7456 -0.0831 0.176 Uiso 0.35(4) 1 calc PR B 2
H16E H 0.6705 0.6438 -0.1033 0.176 Uiso 0.35(4) 1 calc PR B 2
H16F H 0.7475 0.7055 -0.0756 0.176 Uiso 0.35(4) 1 calc PR B 2
C17' C 0.456(5) 0.665(5) 0.030(4) 0.11(2) Uani 0.35(4) 1 d P B 2
H17D H 0.4428 0.6268 0.0715 0.163 Uiso 0.35(4) 1 calc PR B 2
H17E H 0.4432 0.6387 -0.0142 0.163 Uiso 0.35(4) 1 calc PR B 2
H17F H 0.3914 0.7224 0.0434 0.163 Uiso 0.35(4) 1 calc PR B 2
C18 C 0.9173(15) 0.8180(12) 0.0474(8) 0.093(4) Uani 1 1 d . B .
H18 H 0.9070 0.8220 0.1024 0.112 Uiso 1 1 calc R . .
C19 C 1.023(2) 0.7392(16) 0.0160(12) 0.164(10) Uani 1 1 d . . .
H19A H 0.9872 0.6884 0.0262 0.247 Uiso 1 1 calc R B .
H19B H 1.0987 0.7330 0.0385 0.247 Uiso 1 1 calc R . .
H19C H 1.0540 0.7427 -0.0380 0.247 Uiso 1 1 calc R . .
C20 C 0.954(2) 0.8998(14) 0.0149(11) 0.134(7) Uani 1 1 d . . .
H20A H 0.9806 0.9299 0.0518 0.202 Uiso 1 1 calc R B .
H20B H 0.8753 0.9391 0.0019 0.202 Uiso 1 1 calc R . .
H20C H 1.0291 0.8827 -0.0300 0.202 Uiso 1 1 calc R . .
C21 C 0.2690(12) 1.1070(8) 0.2381(8) 0.074(4) Uani 1 1 d . . .
H21 H 0.2561 1.0600 0.2730 0.089 Uiso 1 1 calc R . .
C22 C 0.1665(14) 1.1230(10) 0.1929(9) 0.095(5) Uani 1 1 d . . .
H22A H 0.1927 1.1580 0.1510 0.143 Uiso 1 1 calc R . .
H22B H 0.0775 1.1544 0.2244 0.143 Uiso 1 1 calc R . .
H22C H 0.1625 1.0668 0.1739 0.143 Uiso 1 1 calc R . .
C23 C 0.2625(15) 1.1906(10) 0.2825(8) 0.095(5) Uani 1 1 d . . .
H23A H 0.3069 1.1741 0.3229 0.143 Uiso 1 1 calc R . .
H23B H 0.1678 1.2233 0.3035 0.143 Uiso 1 1 calc R . .
H23C H 0.3087 1.2272 0.2492 0.143 Uiso 1 1 calc R . .
C24 C 0.6938(12) 1.0666(8) 0.2210(7) 0.062(3) Uani 1 1 d . . .
H24 H 0.6151 1.0846 0.2658 0.074 Uiso 1 1 calc R . .
C25 C 0.8152(15) 1.0106(10) 0.2447(9) 0.100(5) Uani 1 1 d . . .
H25A H 0.8841 0.9798 0.2006 0.151 Uiso 1 1 calc R . .
H25B H 0.7870 0.9679 0.2788 0.151 Uiso 1 1 calc R . .
H25C H 0.8527 1.0479 0.2698 0.151 Uiso 1 1 calc R . .
C26 C 0.713(2) 1.1448(11) 0.1822(9) 0.111(6) Uani 1 1 d . . .
H26A H 0.7343 1.1836 0.2153 0.167 Uiso 1 1 calc R . .
H26B H 0.6305 1.1755 0.1682 0.167 Uiso 1 1 calc R . .
H26C H 0.7883 1.1274 0.1373 0.167 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
Er1 O10 2.321(7) . ?
Er1 O16 2.339(6) . ?
Er1 O1 2.343(6) . ?
Er1 O4 2.347(7) . ?
Er1 O14 2.348(6) . ?
Er1 O13 2.360(7) . ?
Er1 O7 2.384(7) . ?
Er1 O15 2.385(7) . ?
P1 O1 1.478(7) . ?
P1 O2 1.549(7) . ?
P1 O3 1.552(7) . ?
P1 C1 1.781(10) . ?
P2 O4 1.470(8) . ?
P2 O6 1.535(10) . ?
P2 O5 1.538(8) . ?
P2 C1 1.752(11) . ?
P3 O7 1.456(8) . ?
P3 O9 1.536(9) . ?
P3 O8 1.553(10) . ?
P3 C14 1.784(11) . ?
P4 O10 1.471(7) . ?
P4 O12 1.559(7) . ?
P4 O11 1.564(8) . ?
P4 C14 1.804(11) . ?
O2 C2 1.461(13) . ?
O3 C5 1.480(12) . ?
O5 C8 1.408(18) . ?
O6 C11 1.43(8) . ?
O6 C11' 1.43(7) . ?
O8 C15' 1.42(6) . ?
O8 C15 1.42(3) . ?
O9 C18 1.439(16) . ?
O11 C21 1.505(14) . ?
O12 C24 1.485(13) . ?
O13 H13I 0.8501 . ?
O13 H13J 0.8500 . ?
O14 H14E 0.8500 . ?
O14 H14F 0.8500 . ?
O15 H15C 0.8501 . ?
O15 H15D 0.8499 . ?
O16 H16I 0.8499 . ?
O16 H16J 0.8499 . ?
O17 H17I 0.8500 . ?
O17 H17J 0.8501 . ?
O18 H18C 0.8500 . ?
O18 H18D 0.8499 . ?
O19 H19F 0.8499 . ?
O19 H19G 0.8501 . ?
O20 H20F 0.8500 . ?
O20 H20G 0.8501 . ?
O21 H21C 0.8499 . ?
O21 H21D 0.8501 . ?
O22 H22F 0.8499 . ?
O22 H22G 0.8499 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.453(19) . ?
C2 C4 1.49(2) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.499(17) . ?
C5 C7 1.502(17) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C10 1.40(2) . ?
C8 C9 1.45(2) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.54(13) . ?
C11 C13 1.54(7) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11' C13' 1.53(11) . ?
C11' C12' 1.53(8) . ?
C11' H11' 0.9800 . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.52(4) . ?
C15 C17 1.55(6) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C15' C17' 1.52(6) . ?
C15' C16' 1.54(12) . ?
C15' H15' 0.9800 . ?
C16' H16D 0.9600 . ?
C16' H16E 0.9600 . ?
C16' H16F 0.9600 . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9600 . ?
C18 C19 1.42(2) . ?
C18 C20 1.50(2) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.473(18) . ?
C21 C23 1.517(18) . ?
C21 H21 0.9800 . ?
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 C26 1.440(18) . ?
C24 C25 1.487(17) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
O10 Er1 O16 102.2(2) . . ?
O10 Er1 O1 141.2(2) . . ?
O16 Er1 O1 86.7(2) . . ?
O10 Er1 O4 144.0(2) . . ?
O16 Er1 O4 81.0(3) . . ?
O1 Er1 O4 74.3(2) . . ?
O10 Er1 O14 79.1(2) . . ?
O16 Er1 O14 144.9(2) . . ?
O1 Er1 O14 72.9(2) . . ?
O4 Er1 O14 118.6(3) . . ?
O10 Er1 O13 85.1(2) . . ?
O16 Er1 O13 144.1(2) . . ?
O1 Er1 O13 109.6(2) . . ?
O4 Er1 O13 73.6(2) . . ?
O14 Er1 O13 70.8(2) . . ?
O10 Er1 O7 73.5(2) . . ?
O16 Er1 O7 71.7(2) . . ?
O1 Er1 O7 143.6(2) . . ?
O4 Er1 O7 73.6(3) . . ?
O14 Er1 O7 139.1(2) . . ?
O13 Er1 O7 77.1(2) . . ?
O10 Er1 O15 74.8(2) . . ?
O16 Er1 O15 71.5(2) . . ?
O1 Er1 O15 72.6(2) . . ?
O4 Er1 O15 137.7(2) . . ?
O14 Er1 O15 75.2(2) . . ?
O13 Er1 O15 143.1(2) . . ?
O7 Er1 O15 124.0(2) . . ?
O1 P1 O2 114.7(4) . . ?
O1 P1 O3 113.9(4) . . ?
O2 P1 O3 104.4(4) . . ?
O1 P1 C1 111.9(4) . . ?
O2 P1 C1 103.0(4) . . ?
O3 P1 C1 108.1(4) . . ?
O4 P2 O6 116.2(6) . . ?
O4 P2 O5 115.6(5) . . ?
O6 P2 O5 101.3(6) . . ?
O4 P2 C1 111.3(4) . . ?
O6 P2 C1 105.4(6) . . ?
O5 P2 C1 106.0(5) . . ?
O7 P3 O9 115.8(5) . . ?
O7 P3 O8 111.1(5) . . ?
O9 P3 O8 105.0(5) . . ?
O7 P3 C14 112.0(5) . . ?
O9 P3 C14 107.1(5) . . ?
O8 P3 C14 105.1(6) . . ?
O10 P4 O12 115.0(4) . . ?
O10 P4 O11 114.1(4) . . ?
O12 P4 O11 104.7(4) . . ?
O10 P4 C14 111.7(5) . . ?
O12 P4 C14 103.1(5) . . ?
O11 P4 C14 107.3(5) . . ?
P1 O1 Er1 144.2(4) . . ?
C2 O2 P1 121.4(7) . . ?
C5 O3 P1 126.7(6) . . ?
P2 O4 Er1 145.4(4) . . ?
C8 O5 P2 128.9(9) . . ?
C11 O6 C11' 25(2) . . ?
C11 O6 P2 144(3) . . ?
C11' O6 P2 123(2) . . ?
P3 O7 Er1 141.6(4) . . ?
C15' O8 C15 54(2) . . ?
C15' O8 P3 155(2) . . ?
C15 O8 P3 125.3(17) . . ?
C18 O9 P3 128.1(9) . . ?
P4 O10 Er1 140.4(4) . . ?
C21 O11 P4 124.4(7) . . ?
C24 O12 P4 121.6(7) . . ?
Er1 O13 H13I 112.7 . . ?
Er1 O13 H13J 131.0 . . ?
H13I O13 H13J 108.3 . . ?
Er1 O14 H14E 121.2 . . ?
Er1 O14 H14F 124.8 . . ?
H14E O14 H14F 108.3 . . ?
Er1 O15 H15C 125.1 . . ?
Er1 O15 H15D 121.7 . . ?
H15C O15 H15D 108.0 . . ?
Er1 O16 H16I 123.2 . . ?
Er1 O16 H16J 128.7 . . ?
H16I O16 H16J 107.8 . . ?
H17I O17 H17J 108.5 . . ?
H18C O18 H18D 108.7 . . ?
H19F O19 H19G 108.0 . . ?
H20F O20 H20G 108.4 . . ?
H21C O21 H21D 108.4 . . ?
H22F O22 H22G 108.2 . . ?
P2 C1 P1 113.7(5) . . ?
P2 C1 H1A 108.8 . . ?
P1 C1 H1A 108.8 . . ?
P2 C1 H1B 108.8 . . ?
P1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 O2 109.8(11) . . ?
C3 C2 C4 112.8(13) . . ?
O2 C2 C4 107.0(12) . . ?
C3 C2 H2 109.1 . . ?
O2 C2 H2 109.1 . . ?
C4 C2 H2 109.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6 108.3(10) . . ?
O3 C5 C7 105.8(10) . . ?
C6 C5 C7 110.0(11) . . ?
O3 C5 H5 110.9 . . ?
C6 C5 H5 110.9 . . ?
C7 C5 H5 110.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 O5 120.3(19) . . ?
C10 C8 C9 114.4(17) . . ?
O5 C8 C9 108.3(15) . . ?
C10 C8 H8 103.9 . . ?
O5 C8 H8 103.9 . . ?
C9 C8 H8 103.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 C12 97(6) . . ?
O6 C11 C13 103(5) . . ?
C12 C11 C13 109(5) . . ?
O6 C11 H11 115.3 . . ?
C12 C11 H11 115.3 . . ?
C13 C11 H11 115.3 . . ?
O6 C11' C13' 109(5) . . ?
O6 C11' C12' 109(4) . . ?
C13' C11' C12' 111(5) . . ?
O6 C11' H11' 109.4 . . ?
C13' C11' H11' 109.4 . . ?
C12' C11' H11' 109.4 . . ?
C11' C12' H12D 109.5 . . ?
C11' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C11' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C11' C13' H13D 109.5 . . ?
C11' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C11' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
P3 C14 P4 111.8(6) . . ?
P3 C14 H14A 109.3 . . ?
P4 C14 H14A 109.3 . . ?
P3 C14 H14B 109.3 . . ?
P4 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
O8 C15 C16 100(2) . . ?
O8 C15 C17 101(3) . . ?
C16 C15 C17 113(3) . . ?
O8 C15 H15 113.8 . . ?
C16 C15 H15 113.8 . . ?
C17 C15 H15 113.8 . . ?
O8 C15' C17' 106(4) . . ?
O8 C15' C16' 105(6) . . ?
C17' C15' C16' 114(5) . . ?
O8 C15' H15' 110.7 . . ?
C17' C15' H15' 110.7 . . ?
C16' C15' H15' 110.7 . . ?
C15' C16' H16D 109.5 . . ?
C15' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C15' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C15' C17' H17D 109.5 . . ?
C15' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C15' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C19 C18 O9 112.7(16) . . ?
C19 C18 C20 111.4(17) . . ?
O9 C18 C20 108.1(14) . . ?
C19 C18 H18 108.2 . . ?
O9 C18 H18 108.2 . . ?
C20 C18 H18 108.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 O11 108.9(11) . . ?
C22 C21 C23 112.7(11) . . ?
O11 C21 C23 105.6(10) . . ?
C22 C21 H21 109.8 . . ?
O11 C21 H21 109.8 . . ?
C23 C21 H21 109.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 O12 107.2(10) . . ?
C26 C24 C25 115.7(13) . . ?
O12 C24 C25 106.6(10) . . ?
C26 C24 H24 109.0 . . ?
O12 C24 H24 109.0 . . ?
C25 C24 H24 109.0 . . ?
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 . . ?

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
O2 P1 O1 Er1 103.2(7) . . . . ?
O3 P1 O1 Er1 -136.6(6) . . . . ?
C1 P1 O1 Er1 -13.7(8) . . . . ?
O10 Er1 O1 P1 161.6(5) . . . . ?
O16 Er1 O1 P1 -92.9(6) . . . . ?
O4 Er1 O1 P1 -11.4(6) . . . . ?
O14 Er1 O1 P1 116.0(7) . . . . ?
O13 Er1 O1 P1 54.3(7) . . . . ?
O7 Er1 O1 P1 -40.5(8) . . . . ?
O15 Er1 O1 P1 -164.6(7) . . . . ?
O1 P1 O2 C2 54.0(10) . . . . ?
O3 P1 O2 C2 -71.3(9) . . . . ?
C1 P1 O2 C2 175.9(9) . . . . ?
O1 P1 O3 C5 20.0(10) . . . . ?
O2 P1 O3 C5 145.8(8) . . . . ?
C1 P1 O3 C5 -105.0(9) . . . . ?
O6 P2 O4 Er1 135.9(8) . . . . ?
O5 P2 O4 Er1 -105.6(9) . . . . ?
C1 P2 O4 Er1 15.3(10) . . . . ?
O10 Er1 O4 P2 -161.8(6) . . . . ?
O16 Er1 O4 P2 99.8(8) . . . . ?
O1 Er1 O4 P2 10.7(8) . . . . ?
O14 Er1 O4 P2 -49.2(9) . . . . ?
O13 Er1 O4 P2 -105.7(9) . . . . ?
O7 Er1 O4 P2 173.2(9) . . . . ?
O15 Er1 O4 P2 50.4(10) . . . . ?
O4 P2 O5 C8 -15.7(16) . . . . ?
O6 P2 O5 C8 110.8(15) . . . . ?
C1 P2 O5 C8 -139.5(14) . . . . ?
O4 P2 O6 C11 4(6) . . . . ?
O5 P2 O6 C11 -122(5) . . . . ?
C1 P2 O6 C11 127(5) . . . . ?
O4 P2 O6 C11' -14(4) . . . . ?
O5 P2 O6 C11' -140(4) . . . . ?
C1 P2 O6 C11' 109(4) . . . . ?
O9 P3 O7 Er1 155.1(7) . . . . ?
O8 P3 O7 Er1 -85.3(8) . . . . ?
C14 P3 O7 Er1 31.9(9) . . . . ?
O10 Er1 O7 P3 -43.1(7) . . . . ?
O16 Er1 O7 P3 -152.4(8) . . . . ?
O1 Er1 O7 P3 151.2(6) . . . . ?
O4 Er1 O7 P3 121.9(7) . . . . ?
O14 Er1 O7 P3 6.9(9) . . . . ?
O13 Er1 O7 P3 45.6(7) . . . . ?
O15 Er1 O7 P3 -101.1(7) . . . . ?
O7 P3 O8 C15' -86(7) . . . . ?
O9 P3 O8 C15' 40(7) . . . . ?
C14 P3 O8 C15' 153(7) . . . . ?
O7 P3 O8 C15 -164.6(17) . . . . ?
O9 P3 O8 C15 -38.7(18) . . . . ?
C14 P3 O8 C15 74.1(18) . . . . ?
O7 P3 O9 C18 -16.1(14) . . . . ?
O8 P3 O9 C18 -139.0(13) . . . . ?
C14 P3 O9 C18 109.6(13) . . . . ?
O12 P4 O10 Er1 -75.5(7) . . . . ?
O11 P4 O10 Er1 163.4(6) . . . . ?
C14 P4 O10 Er1 41.5(8) . . . . ?
O16 Er1 O10 P4 64.1(7) . . . . ?
O1 Er1 O10 P4 164.2(5) . . . . ?
O4 Er1 O10 P4 -27.3(9) . . . . ?
O14 Er1 O10 P4 -151.7(7) . . . . ?
O13 Er1 O10 P4 -80.4(7) . . . . ?
O7 Er1 O10 P4 -2.4(6) . . . . ?
O15 Er1 O10 P4 130.8(7) . . . . ?
O10 P4 O11 C21 -16.5(11) . . . . ?
O12 P4 O11 C21 -143.2(10) . . . . ?
C14 P4 O11 C21 107.8(10) . . . . ?
O10 P4 O12 C24 -61.1(9) . . . . ?
O11 P4 O12 C24 64.9(8) . . . . ?
C14 P4 O12 C24 177.1(8) . . . . ?
O4 P2 C1 P1 -46.4(7) . . . . ?
O6 P2 C1 P1 -173.2(6) . . . . ?
O5 P2 C1 P1 80.0(6) . . . . ?
O1 P1 C1 P2 46.1(6) . . . . ?
O2 P1 C1 P2 -77.6(6) . . . . ?
O3 P1 C1 P2 172.3(5) . . . . ?
P1 O2 C2 C3 104.5(11) . . . . ?
P1 O2 C2 C4 -132.8(11) . . . . ?
P1 O3 C5 C6 106.2(11) . . . . ?
P1 O3 C5 C7 -136.0(9) . . . . ?
P2 O5 C8 C10 -53(2) . . . . ?
P2 O5 C8 C9 172.7(13) . . . . ?
C11' O6 C11 C12 -102(16) . . . . ?
P2 O6 C11 C12 -140(4) . . . . ?
C11' O6 C11 C13 147(19) . . . . ?
P2 O6 C11 C13 109(4) . . . . ?
C11 O6 C11' C13' 66(14) . . . . ?
P2 O6 C11' C13' -139(3) . . . . ?
C11 O6 C11' C12' -54(13) . . . . ?
P2 O6 C11' C12' 100(3) . . . . ?
O7 P3 C14 P4 25.2(8) . . . . ?
O9 P3 C14 P4 -102.7(6) . . . . ?
O8 P3 C14 P4 145.9(6) . . . . ?
O10 P4 C14 P3 -54.4(7) . . . . ?
O12 P4 C14 P3 69.7(7) . . . . ?
O11 P4 C14 P3 179.9(5) . . . . ?
C15' O8 C15 C16 71(3) . . . . ?
P3 O8 C15 C16 -140.0(18) . . . . ?
C15' O8 C15 C17 -44(4) . . . . ?
P3 O8 C15 C17 104(3) . . . . ?
C15 O8 C15' C17' -97(5) . . . . ?
P3 O8 C15' C17' 165(5) . . . . ?
C15 O8 C15' C16' 23(4) . . . . ?
P3 O8 C15' C16' -74(9) . . . . ?
P3 O9 C18 C19 112.9(16) . . . . ?
P3 O9 C18 C20 -123.6(13) . . . . ?
P4 O11 C21 C22 -118.8(10) . . . . ?
P4 O11 C21 C23 120.0(10) . . . . ?
P4 O12 C24 C26 -116.7(11) . . . . ?
P4 O12 C24 C25 118.8(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         3.051
_refine_diff_density_min         -1.547
_refine_diff_density_rms         0.188
####################################################################### 
# 
# 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_110604f
_database_code_depnum_ccdc_archive 'CCDC 848976'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H80 Cl3 Gd O22 P4'
_chemical_formula_weight         1132.38

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.3390(11)
_cell_length_b                   15.1721(15)
_cell_length_c                   18.6529(17)
_cell_angle_alpha                85.223(2)
_cell_angle_beta                 82.5970(10)
_cell_angle_gamma                76.4460(10)
_cell_volume                     2816.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4244
_cell_measurement_theta_min      2.426
_cell_measurement_theta_max      23.832

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1174
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5529
_exptl_absorpt_correction_T_max  0.6229
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14326
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.1367
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         25.02
_reflns_number_total             9691
_reflns_number_gt                6256
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1578P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9691
_refine_ls_number_parameters     521
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0944
_refine_ls_wR_factor_ref         0.2657
_refine_ls_wR_factor_gt          0.2455
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.50623(5) 0.67205(4) 0.70042(3) 0.0309(2) Uani 1 1 d . . .
P1 P 0.5600(3) 0.45189(19) 0.79849(17) 0.0351(7) Uani 1 1 d . . .
P2 P 0.4623(3) 0.6062(2) 0.89604(17) 0.0371(7) Uani 1 1 d . . .
P3 P 0.4273(3) 0.9221(2) 0.7103(2) 0.0447(8) Uani 1 1 d . . .
P4 P 0.4706(3) 0.85978(18) 0.55953(17) 0.0330(7) Uani 1 1 d . . .
Cl1 Cl 0.4646(3) 0.6246(2) 0.43334(19) 0.0506(8) Uani 1 1 d . . .
Cl2 Cl 0.9000(4) 0.5560(3) 0.8396(2) 0.0631(10) Uani 1 1 d . . .
Cl3 Cl 0.8386(4) 0.8314(3) 0.6864(2) 0.0661(11) Uani 1 1 d . . .
O1 O 0.5742(8) 0.5158(5) 0.7350(4) 0.042(2) Uani 1 1 d . . .
O2 O 0.4216(8) 0.4261(6) 0.8139(5) 0.044(2) Uani 1 1 d . . .
O3 O 0.6614(8) 0.3595(6) 0.7927(5) 0.049(2) Uani 1 1 d . . .
O4 O 0.4243(8) 0.6554(5) 0.8284(4) 0.040(2) Uani 1 1 d . . .
O5 O 0.3419(8) 0.5913(7) 0.9497(4) 0.051(2) Uani 1 1 d . . .
O6 O 0.5444(9) 0.6515(6) 0.9424(5) 0.050(2) Uani 1 1 d . . .
O7 O 0.4521(9) 0.8267(5) 0.7374(5) 0.050(2) Uani 1 1 d . . .
O8 O 0.2812(10) 0.9695(7) 0.7054(6) 0.069(3) Uani 1 1 d . . .
O9 O 0.4769(13) 0.9893(8) 0.7537(7) 0.082(3) Uani 1 1 d . . .
O10 O 0.4820(8) 0.7666(5) 0.5917(4) 0.0371(19) Uani 1 1 d . . .
O11 O 0.5616(8) 0.8665(5) 0.4881(5) 0.044(2) Uani 1 1 d . . .
O12 O 0.3300(8) 0.9091(5) 0.5409(5) 0.046(2) Uani 1 1 d . . .
O13 O 0.6860(8) 0.6908(6) 0.7628(5) 0.048(2) Uani 1 1 d . . .
H13F H 0.7430 0.6521 0.7849 0.058 Uiso 1 1 d R . .
H13G H 0.7248 0.7308 0.7411 0.058 Uiso 1 1 d R . .
O14 O 0.2691(8) 0.6942(6) 0.7076(5) 0.047(2) Uani 1 1 d . . .
H14E H 0.2287 0.6862 0.6726 0.057 Uiso 1 1 d R . .
H14F H 0.2110 0.7065 0.7441 0.057 Uiso 1 1 d R . .
O15 O 0.4552(8) 0.5864(5) 0.6059(4) 0.0397(19) Uani 1 1 d . . .
H15C H 0.4532 0.6081 0.5624 0.048 Uiso 1 1 d R . .
H15D H 0.4758 0.5288 0.6051 0.048 Uiso 1 1 d R . .
O16 O 0.7107(7) 0.6306(6) 0.6231(4) 0.042(2) Uani 1 1 d . . .
H16F H 0.7822 0.6057 0.6416 0.050 Uiso 1 1 d R . .
H16G H 0.7171 0.6120 0.5808 0.050 Uiso 1 1 d R . .
O17 O 0.1625(10) 0.6251(8) 0.4836(6) 0.070(3) Uani 1 1 d . . .
H17F H 0.2387 0.6358 0.4684 0.085 Uiso 1 1 d R . .
H17G H 0.1737 0.5687 0.4954 0.085 Uiso 1 1 d R . .
O18 O 0.0801(9) 0.6766(7) 0.6217(5) 0.062(3) Uani 1 1 d . . .
H18C H 0.0122 0.7200 0.6299 0.074 Uiso 1 1 d R . .
H18D H 0.0930 0.6685 0.5766 0.074 Uiso 1 1 d R . .
O19 O 0.9473(9) 0.5432(6) 0.6729(5) 0.055(2) Uani 1 1 d . . .
H19F H 0.9334 0.5458 0.7187 0.066 Uiso 1 1 d R . .
H19G H 0.9879 0.5843 0.6559 0.066 Uiso 1 1 d R . .
O20 O 0.7495(9) 0.5616(7) 0.4865(5) 0.058(3) Uani 1 1 d . . .
H20F H 0.8107 0.5783 0.4575 0.069 Uiso 1 1 d R . .
H20G H 0.6754 0.5807 0.4689 0.069 Uiso 1 1 d R . .
O21 O 0.0361(10) 0.7295(8) 0.8011(6) 0.074(3) Uani 1 1 d . . .
H21C H 0.0063 0.6822 0.8140 0.089 Uiso 1 1 d R . .
H21D H -0.0119 0.7607 0.7701 0.089 Uiso 1 1 d R . .
O22 O 0.0358(10) 0.3893(7) 0.6003(6) 0.073(3) Uani 1 1 d . . .
H22F H 0.0089 0.4376 0.6233 0.088 Uiso 1 1 d R . .
H22G H -0.0246 0.3852 0.5747 0.088 Uiso 1 1 d R . .
C1 C 0.5745(12) 0.4996(8) 0.8800(7) 0.044(3) Uani 1 1 d . . .
H1A H 0.6655 0.5069 0.8788 0.052 Uiso 1 1 calc R . .
H1B H 0.5591 0.4571 0.9202 0.052 Uiso 1 1 calc R . .
C2 C 0.3698(14) 0.3787(9) 0.7609(8) 0.050(3) Uani 1 1 d . . .
H2 H 0.4378 0.3632 0.7194 0.060 Uiso 1 1 calc R . .
C3 C 0.2503(15) 0.4413(12) 0.7370(9) 0.075(5) Uani 1 1 d . . .
H3A H 0.1905 0.4639 0.7785 0.112 Uiso 1 1 calc R . .
H3B H 0.2062 0.4098 0.7087 0.112 Uiso 1 1 calc R . .
H3C H 0.2761 0.4911 0.7081 0.112 Uiso 1 1 calc R . .
C4 C 0.343(2) 0.2947(13) 0.8005(11) 0.102(7) Uani 1 1 d . . .
H4A H 0.2774 0.3105 0.8414 0.153 Uiso 1 1 calc R . .
H4B H 0.4244 0.2588 0.8168 0.153 Uiso 1 1 calc R . .
H4C H 0.3100 0.2605 0.7688 0.153 Uiso 1 1 calc R . .
C5 C 0.7938(14) 0.3438(9) 0.7482(8) 0.058(4) Uani 1 1 d . . .
H5 H 0.8023 0.3992 0.7187 0.070 Uiso 1 1 calc R . .
C6 C 0.7940(17) 0.2686(12) 0.6988(10) 0.080(5) Uani 1 1 d . . .
H6A H 0.8830 0.2467 0.6757 0.120 Uiso 1 1 calc R . .
H6B H 0.7347 0.2920 0.6626 0.120 Uiso 1 1 calc R . .
H6C H 0.7643 0.2196 0.7270 0.120 Uiso 1 1 calc R . .
C7 C 0.8978(18) 0.3200(14) 0.7943(11) 0.095(6) Uani 1 1 d . . .
H7A H 0.9003 0.3721 0.8196 0.142 Uiso 1 1 calc R . .
H7B H 0.9822 0.2998 0.7658 0.142 Uiso 1 1 calc R . .
H7C H 0.8809 0.2722 0.8287 0.142 Uiso 1 1 calc R . .
C8 C 0.2081(13) 0.5818(10) 0.9303(8) 0.057(4) Uani 1 1 d . . .
H8 H 0.2055 0.5907 0.8778 0.068 Uiso 1 1 calc R . .
C9 C 0.1089(17) 0.6548(14) 0.9676(10) 0.090(6) Uani 1 1 d . . .
H9A H 0.1080 0.6432 1.0190 0.135 Uiso 1 1 calc R . .
H9B H 0.0218 0.6568 0.9540 0.135 Uiso 1 1 calc R . .
H9C H 0.1324 0.7120 0.9540 0.135 Uiso 1 1 calc R . .
C10 C 0.1920(16) 0.4861(11) 0.9563(8) 0.068(4) Uani 1 1 d . . .
H10A H 0.1851 0.4804 1.0083 0.101 Uiso 1 1 calc R . .
H10B H 0.2685 0.4422 0.9367 0.101 Uiso 1 1 calc R . .
H10C H 0.1125 0.4758 0.9403 0.101 Uiso 1 1 calc R . .
C11 C 0.5284(16) 0.7496(11) 0.9476(9) 0.067(4) Uani 1 1 d . . .
H11 H 0.4958 0.7832 0.9038 0.081 Uiso 1 1 calc R . .
C12 C 0.430(2) 0.7762(13) 1.0135(11) 0.105(7) Uani 1 1 d . . .
H12A H 0.3645 0.7399 1.0188 0.157 Uiso 1 1 calc R . .
H12B H 0.3862 0.8392 1.0079 0.157 Uiso 1 1 calc R . .
H12C H 0.4768 0.7665 1.0557 0.157 Uiso 1 1 calc R . .
C13 C 0.6643(19) 0.7590(13) 0.9552(11) 0.092(6) Uani 1 1 d . . .
H13A H 0.6997 0.7179 0.9935 0.138 Uiso 1 1 calc R . .
H13B H 0.6611 0.8202 0.9663 0.138 Uiso 1 1 calc R . .
H13C H 0.7208 0.7451 0.9107 0.138 Uiso 1 1 calc R . .
C14 C 0.5057(12) 0.9334(7) 0.6203(7) 0.042(3) Uani 1 1 d . . .
H14A H 0.6018 0.9212 0.6215 0.050 Uiso 1 1 calc R . .
H14B H 0.4767 0.9957 0.6018 0.050 Uiso 1 1 calc R . .
C15 C 0.5534(18) 0.9716(12) 0.8102(10) 0.078(5) Uani 1 1 d . . .
H15 H 0.5900 0.9064 0.8185 0.093 Uiso 1 1 calc R . .
C16 C 0.471(2) 1.0143(16) 0.8786(12) 0.129(9) Uani 1 1 d . . .
H16A H 0.4116 1.0702 0.8651 0.194 Uiso 1 1 calc R . .
H16B H 0.5304 1.0260 0.9103 0.194 Uiso 1 1 calc R . .
H16C H 0.4198 0.9732 0.9029 0.194 Uiso 1 1 calc R . .
C17 C 0.664(2) 1.0238(16) 0.7928(13) 0.127(9) Uani 1 1 d . . .
H17A H 0.7169 1.0039 0.7486 0.190 Uiso 1 1 calc R . .
H17B H 0.7192 1.0129 0.8315 0.190 Uiso 1 1 calc R . .
H17C H 0.6241 1.0876 0.7874 0.190 Uiso 1 1 calc R . .
C18 C 0.163(2) 0.9529(15) 0.7416(12) 0.101(7) Uani 1 1 d . . .
H18 H 0.1558 0.9004 0.7166 0.121 Uiso 1 1 calc R . .
C19 C 0.158(2) 0.9160(16) 0.8159(13) 0.118(8) Uani 1 1 d . . .
H19A H 0.2467 0.8870 0.8268 0.177 Uiso 1 1 calc R . .
H19B H 0.1029 0.8724 0.8222 0.177 Uiso 1 1 calc R . .
H19C H 0.1206 0.9642 0.8479 0.177 Uiso 1 1 calc R . .
C20 C 0.052(2) 1.0193(18) 0.7185(15) 0.150(11) Uani 1 1 d . . .
H20A H 0.0321 1.0698 0.7490 0.225 Uiso 1 1 calc R . .
H20B H -0.0243 0.9929 0.7217 0.225 Uiso 1 1 calc R . .
H20C H 0.0738 1.0398 0.6693 0.225 Uiso 1 1 calc R . .
C21 C 0.6849(11) 0.7992(8) 0.4619(7) 0.040(3) Uani 1 1 d . . .
H21 H 0.6805 0.7396 0.4853 0.048 Uiso 1 1 calc R . .
C22 C 0.8013(14) 0.8263(12) 0.4834(10) 0.076(5) Uani 1 1 d . . .
H22A H 0.8821 0.7866 0.4633 0.114 Uiso 1 1 calc R . .
H22B H 0.7973 0.8224 0.5352 0.114 Uiso 1 1 calc R . .
H22C H 0.8005 0.8877 0.4656 0.114 Uiso 1 1 calc R . .
C23 C 0.6843(14) 0.7951(10) 0.3838(8) 0.063(4) Uani 1 1 d . . .
H23A H 0.6827 0.8543 0.3607 0.095 Uiso 1 1 calc R . .
H23B H 0.6064 0.7755 0.3749 0.095 Uiso 1 1 calc R . .
H23C H 0.7633 0.7530 0.3647 0.095 Uiso 1 1 calc R . .
C24 C 0.2521(13) 0.8659(9) 0.4985(8) 0.052(4) Uani 1 1 d . . .
H24 H 0.2906 0.8005 0.4974 0.063 Uiso 1 1 calc R . .
C25 C 0.2528(18) 0.9076(12) 0.4245(10) 0.081(5) Uani 1 1 d . . .
H25A H 0.2433 0.9719 0.4260 0.122 Uiso 1 1 calc R . .
H25B H 0.1797 0.8962 0.4026 0.122 Uiso 1 1 calc R . .
H25C H 0.3358 0.8820 0.3966 0.122 Uiso 1 1 calc R . .
C26 C 0.1122(17) 0.8834(14) 0.5401(11) 0.097(6) Uani 1 1 d . . .
H26A H 0.1077 0.9232 0.5782 0.145 Uiso 1 1 calc R . .
H26B H 0.0936 0.8269 0.5605 0.145 Uiso 1 1 calc R . .
H26C H 0.0473 0.9111 0.5077 0.145 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.369(8) . ?
Gd1 O14 2.383(8) . ?
Gd1 O16 2.384(7) . ?
Gd1 O10 2.389(8) . ?
Gd1 O13 2.398(8) . ?
Gd1 O7 2.419(8) . ?
Gd1 O4 2.441(8) . ?
Gd1 O15 2.453(8) . ?
P1 O1 1.482(8) . ?
P1 O3 1.543(8) . ?
P1 O2 1.557(9) . ?
P1 C1 1.774(13) . ?
P2 O4 1.462(8) . ?
P2 O5 1.541(9) . ?
P2 O6 1.581(9) . ?
P2 C1 1.779(13) . ?
P3 O7 1.467(9) . ?
P3 O8 1.523(10) . ?
P3 O9 1.566(12) . ?
P3 C14 1.781(13) . ?
P4 O10 1.474(8) . ?
P4 O12 1.539(9) . ?
P4 O11 1.541(9) . ?
P4 C14 1.781(12) . ?
O2 C2 1.489(15) . ?
O3 C5 1.486(16) . ?
O5 C8 1.515(16) . ?
O6 C11 1.468(18) . ?
O8 C18 1.38(2) . ?
O9 C15 1.37(2) . ?
O11 C21 1.489(13) . ?
O12 C24 1.484(15) . ?
O13 H13F 0.8500 . ?
O13 H13G 0.8501 . ?
O14 H14E 0.8500 . ?
O14 H14F 0.8499 . ?
O15 H15C 0.8500 . ?
O15 H15D 0.8501 . ?
O16 H16F 0.8500 . ?
O16 H16G 0.8499 . ?
O17 H17F 0.8500 . ?
O17 H17G 0.8500 . ?
O18 H18C 0.8499 . ?
O18 H18D 0.8501 . ?
O19 H19F 0.8500 . ?
O19 H19G 0.8499 . ?
O20 H20F 0.8500 . ?
O20 H20G 0.8501 . ?
O21 H21C 0.8500 . ?
O21 H21D 0.8500 . ?
O22 H22F 0.8500 . ?
O22 H22G 0.8500 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.466(19) . ?
C2 C4 1.48(2) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C7 1.43(2) . ?
C5 C6 1.53(2) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.47(2) . ?
C8 C10 1.53(2) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C13 1.47(2) . ?
C11 C12 1.51(2) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C17 1.52(3) . ?
C15 C16 1.54(3) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.43(3) . ?
C18 C19 1.45(3) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C23 1.465(19) . ?
C21 C22 1.469(19) . ?
C21 H21 0.9800 . ?
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 1.47(2) . ?
C24 C26 1.53(2) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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 Gd1 O14 102.5(3) . . ?
O1 Gd1 O16 79.1(3) . . ?
O14 Gd1 O16 144.3(3) . . ?
O1 Gd1 O10 138.4(3) . . ?
O14 Gd1 O10 84.2(3) . . ?
O16 Gd1 O10 73.0(3) . . ?
O1 Gd1 O13 85.5(3) . . ?
O14 Gd1 O13 144.0(3) . . ?
O16 Gd1 O13 71.5(3) . . ?
O10 Gd1 O13 113.0(3) . . ?
O1 Gd1 O7 147.1(3) . . ?
O14 Gd1 O7 83.2(3) . . ?
O16 Gd1 O7 115.0(3) . . ?
O10 Gd1 O7 74.0(3) . . ?
O13 Gd1 O7 72.5(3) . . ?
O1 Gd1 O4 73.6(3) . . ?
O14 Gd1 O4 73.2(3) . . ?
O16 Gd1 O4 138.5(3) . . ?
O10 Gd1 O4 145.2(3) . . ?
O13 Gd1 O4 75.7(3) . . ?
O7 Gd1 O4 77.3(3) . . ?
O1 Gd1 O15 72.7(3) . . ?
O14 Gd1 O15 72.0(3) . . ?
O16 Gd1 O15 74.7(3) . . ?
O10 Gd1 O15 70.6(3) . . ?
O13 Gd1 O15 142.6(3) . . ?
O7 Gd1 O15 138.3(3) . . ?
O4 Gd1 O15 123.9(3) . . ?
O1 P1 O3 113.7(5) . . ?
O1 P1 O2 115.2(5) . . ?
O3 P1 O2 104.0(5) . . ?
O1 P1 C1 111.4(6) . . ?
O3 P1 C1 108.6(5) . . ?
O2 P1 C1 103.0(5) . . ?
O4 P2 O5 113.6(5) . . ?
O4 P2 O6 116.3(5) . . ?
O5 P2 O6 103.8(5) . . ?
O4 P2 C1 111.6(5) . . ?
O5 P2 C1 109.2(6) . . ?
O6 P2 C1 101.5(6) . . ?
O7 P3 O8 116.0(6) . . ?
O7 P3 O9 116.9(6) . . ?
O8 P3 O9 102.4(7) . . ?
O7 P3 C14 111.3(5) . . ?
O8 P3 C14 104.1(6) . . ?
O9 P3 C14 104.8(6) . . ?
O10 P4 O12 115.5(5) . . ?
O10 P4 O11 114.1(4) . . ?
O12 P4 O11 104.1(5) . . ?
O10 P4 C14 111.9(5) . . ?
O12 P4 C14 102.5(5) . . ?
O11 P4 C14 107.8(5) . . ?
P1 O1 Gd1 140.1(5) . . ?
C2 O2 P1 122.0(8) . . ?
C5 O3 P1 125.1(8) . . ?
P2 O4 Gd1 141.7(5) . . ?
C8 O5 P2 126.3(8) . . ?
C11 O6 P2 125.3(9) . . ?
P3 O7 Gd1 143.6(6) . . ?
C18 O8 P3 132.0(11) . . ?
C15 O9 P3 129.6(12) . . ?
P4 O10 Gd1 145.2(5) . . ?
C21 O11 P4 127.0(7) . . ?
C24 O12 P4 121.4(8) . . ?
Gd1 O13 H13F 130.8 . . ?
Gd1 O13 H13G 111.6 . . ?
H13F O13 H13G 108.3 . . ?
Gd1 O14 H14E 123.3 . . ?
Gd1 O14 H14F 128.7 . . ?
H14E O14 H14F 107.8 . . ?
Gd1 O15 H15C 121.2 . . ?
Gd1 O15 H15D 124.3 . . ?
H15C O15 H15D 107.9 . . ?
Gd1 O16 H16F 119.3 . . ?
Gd1 O16 H16G 124.8 . . ?
H16F O16 H16G 108.2 . . ?
H17F O17 H17G 108.0 . . ?
H18C O18 H18D 108.8 . . ?
H19F O19 H19G 108.4 . . ?
H20F O20 H20G 108.5 . . ?
H21C O21 H21D 108.2 . . ?
H22F O22 H22G 108.4 . . ?
P1 C1 P2 114.6(7) . . ?
P1 C1 H1A 108.6 . . ?
P2 C1 H1A 108.6 . . ?
P1 C1 H1B 108.6 . . ?
P2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C3 C2 C4 114.0(14) . . ?
C3 C2 O2 107.2(11) . . ?
C4 C2 O2 105.4(12) . . ?
C3 C2 H2 110.0 . . ?
C4 C2 H2 110.0 . . ?
O2 C2 H2 110.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 O3 109.6(14) . . ?
C7 C5 C6 113.0(13) . . ?
O3 C5 C6 105.5(12) . . ?
C7 C5 H5 109.5 . . ?
O3 C5 H5 109.5 . . ?
C6 C5 H5 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 O5 104.7(14) . . ?
C9 C8 C10 113.8(14) . . ?
O5 C8 C10 107.5(11) . . ?
C9 C8 H8 110.2 . . ?
O5 C8 H8 110.2 . . ?
C10 C8 H8 110.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 C13 103.7(13) . . ?
O6 C11 C12 106.6(14) . . ?
C13 C11 C12 113.2(15) . . ?
O6 C11 H11 111.0 . . ?
C13 C11 H11 111.0 . . ?
C12 C11 H11 111.0 . . ?
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 . . ?
P3 C14 P4 114.0(6) . . ?
P3 C14 H14A 108.8 . . ?
P4 C14 H14A 108.8 . . ?
P3 C14 H14B 108.8 . . ?
P4 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
O9 C15 C17 107.3(17) . . ?
O9 C15 C16 109.7(17) . . ?
C17 C15 C16 104.0(18) . . ?
O9 C15 H15 111.8 . . ?
C17 C15 H15 111.8 . . ?
C16 C15 H15 111.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O8 C18 C20 109.9(18) . . ?
O8 C18 C19 120.8(19) . . ?
C20 C18 C19 120(2) . . ?
O8 C18 H18 100.4 . . ?
C20 C18 H18 100.4 . . ?
C19 C18 H18 100.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C22 115.1(12) . . ?
C23 C21 O11 106.9(10) . . ?
C22 C21 O11 108.5(11) . . ?
C23 C21 H21 108.7 . . ?
C22 C21 H21 108.7 . . ?
O11 C21 H21 108.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 O12 109.5(12) . . ?
C25 C24 C26 112.5(13) . . ?
O12 C24 C26 104.3(12) . . ?
C25 C24 H24 110.1 . . ?
O12 C24 H24 110.1 . . ?
C26 C24 H24 110.1 . . ?
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 . . ?

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 P1 O1 Gd1 -164.7(7) . . . . ?
O2 P1 O1 Gd1 75.4(9) . . . . ?
C1 P1 O1 Gd1 -41.5(10) . . . . ?
O14 Gd1 O1 P1 -64.1(9) . . . . ?
O16 Gd1 O1 P1 152.3(9) . . . . ?
O10 Gd1 O1 P1 -159.4(7) . . . . ?
O13 Gd1 O1 P1 80.4(8) . . . . ?
O7 Gd1 O1 P1 32.7(11) . . . . ?
O4 Gd1 O1 P1 3.9(8) . . . . ?
O15 Gd1 O1 P1 -130.5(9) . . . . ?
O1 P1 O2 C2 61.7(10) . . . . ?
O3 P1 O2 C2 -63.4(10) . . . . ?
C1 P1 O2 C2 -176.7(9) . . . . ?
O1 P1 O3 C5 24.9(12) . . . . ?
O2 P1 O3 C5 151.0(10) . . . . ?
C1 P1 O3 C5 -99.8(11) . . . . ?
O5 P2 O4 Gd1 -151.6(7) . . . . ?
O6 P2 O4 Gd1 88.1(9) . . . . ?
C1 P2 O4 Gd1 -27.7(10) . . . . ?
O1 Gd1 O4 P2 38.6(8) . . . . ?
O14 Gd1 O4 P2 147.5(9) . . . . ?
O16 Gd1 O4 P2 -12.4(11) . . . . ?
O10 Gd1 O4 P2 -160.8(6) . . . . ?
O13 Gd1 O4 P2 -50.9(8) . . . . ?
O7 Gd1 O4 P2 -125.8(9) . . . . ?
O15 Gd1 O4 P2 93.8(8) . . . . ?
O4 P2 O5 C8 29.5(12) . . . . ?
O6 P2 O5 C8 156.7(10) . . . . ?
C1 P2 O5 C8 -95.7(11) . . . . ?
O4 P2 O6 C11 33.5(12) . . . . ?
O5 P2 O6 C11 -92.0(11) . . . . ?
C1 P2 O6 C11 154.8(11) . . . . ?
O8 P3 O7 Gd1 94.1(10) . . . . ?
O9 P3 O7 Gd1 -144.9(9) . . . . ?
C14 P3 O7 Gd1 -24.5(11) . . . . ?
O1 Gd1 O7 P3 168.2(7) . . . . ?
O14 Gd1 O7 P3 -89.3(10) . . . . ?
O16 Gd1 O7 P3 58.5(10) . . . . ?
O10 Gd1 O7 P3 -3.5(9) . . . . ?
O13 Gd1 O7 P3 117.6(10) . . . . ?
O4 Gd1 O7 P3 -163.5(10) . . . . ?
O15 Gd1 O7 P3 -36.3(12) . . . . ?
O7 P3 O8 C18 24(2) . . . . ?
O9 P3 O8 C18 -104.3(18) . . . . ?
C14 P3 O8 C18 146.8(18) . . . . ?
O7 P3 O9 C15 7.4(18) . . . . ?
O8 P3 O9 C15 135.4(15) . . . . ?
C14 P3 O9 C15 -116.2(16) . . . . ?
O12 P4 O10 Gd1 -106.3(9) . . . . ?
O11 P4 O10 Gd1 133.1(8) . . . . ?
C14 P4 O10 Gd1 10.4(10) . . . . ?
O1 Gd1 O10 P4 -160.8(7) . . . . ?
O14 Gd1 O10 P4 96.9(8) . . . . ?
O16 Gd1 O10 P4 -110.8(9) . . . . ?
O13 Gd1 O10 P4 -50.2(9) . . . . ?
O7 Gd1 O10 P4 12.3(8) . . . . ?
O4 Gd1 O10 P4 47.9(11) . . . . ?
O15 Gd1 O10 P4 169.8(9) . . . . ?
O10 P4 O11 C21 -21.4(11) . . . . ?
O12 P4 O11 C21 -148.1(10) . . . . ?
C14 P4 O11 C21 103.5(10) . . . . ?
O10 P4 O12 C24 -50.0(11) . . . . ?
O11 P4 O12 C24 75.9(10) . . . . ?
C14 P4 O12 C24 -171.9(10) . . . . ?
O1 P1 C1 P2 54.9(8) . . . . ?
O3 P1 C1 P2 -179.1(6) . . . . ?
O2 P1 C1 P2 -69.3(8) . . . . ?
O4 P2 C1 P1 -26.9(9) . . . . ?
O5 P2 C1 P1 99.4(7) . . . . ?
O6 P2 C1 P1 -151.4(7) . . . . ?
P1 O2 C2 C3 -115.0(11) . . . . ?
P1 O2 C2 C4 123.2(12) . . . . ?
P1 O3 C5 C7 113.5(13) . . . . ?
P1 O3 C5 C6 -124.6(11) . . . . ?
P2 O5 C8 C9 -122.4(12) . . . . ?
P2 O5 C8 C10 116.3(12) . . . . ?
P2 O6 C11 C13 -146.6(12) . . . . ?
P2 O6 C11 C12 93.7(15) . . . . ?
O7 P3 C14 P4 50.4(8) . . . . ?
O8 P3 C14 P4 -75.2(8) . . . . ?
O9 P3 C14 P4 177.7(7) . . . . ?
O10 P4 C14 P3 -45.1(8) . . . . ?
O12 P4 C14 P3 79.3(7) . . . . ?
O11 P4 C14 P3 -171.3(6) . . . . ?
P3 O9 C15 C17 131.9(15) . . . . ?
P3 O9 C15 C16 -115.8(17) . . . . ?
P3 O8 C18 C20 178.3(17) . . . . ?
P3 O8 C18 C19 32(3) . . . . ?
P4 O11 C21 C23 141.0(10) . . . . ?
P4 O11 C21 C22 -94.3(13) . . . . ?
P4 O12 C24 C25 -105.6(12) . . . . ?
P4 O12 C24 C26 133.8(10) . . . . ?

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 0.000 0.000 257 19 ' '
_platon_squeeze_details          ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         5.265
_refine_diff_density_min         -3.173
_refine_diff_density_rms         0.204
####################################################################### 
# 
# 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_111119f
_database_code_depnum_ccdc_archive 'CCDC 868364'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H64 Cl3 Ho O14 P4'
_chemical_formula_weight         995.93

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.3651(11)
_cell_length_b                   13.0974(13)
_cell_length_c                   16.4608(15)
_cell_angle_alpha                69.5060(10)
_cell_angle_beta                 68.1450(10)
_cell_angle_gamma                77.605(2)
_cell_volume                     2306.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3400
_cell_measurement_theta_min      2.598
_cell_measurement_theta_max      23.833

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1020
_exptl_absorpt_coefficient_mu    2.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4354
_exptl_absorpt_correction_T_max  0.6694
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11509
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.1100
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         25.02
_reflns_number_total             7950
_reflns_number_gt                5014
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0898P)²+1.8060P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7950
_refine_ls_number_parameters     449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1834
_refine_ls_wR_factor_gt          0.1440
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Ho1 Ho 0.76952(4) 0.23792(4) 0.26594(3) 0.04021(19) Uani 1 1 d . . .
Cl1 Cl 0.6897(3) 0.0500(2) 0.3174(2) 0.0691(8) Uani 1 1 d . . .
Cl2 Cl 0.8286(3) 0.4376(3) 0.2052(2) 0.0705(9) Uani 1 1 d . . .
Cl3 Cl 0.1649(3) 0.0849(4) 0.3138(4) 0.1229(17) Uani 1 1 d . . .
O1 O 0.6970(5) 0.2659(5) 0.4119(4) 0.0441(16) Uani 1 1 d . . .
O2 O 0.7048(6) 0.4278(6) 0.4610(5) 0.0521(18) Uani 1 1 d . . .
O3 O 0.5544(6) 0.3056(6) 0.5563(5) 0.057(2) Uani 1 1 d . . .
O4 O 0.5779(5) 0.3187(5) 0.2838(4) 0.0446(16) Uani 1 1 d . . .
O5 O 0.4373(6) 0.4885(6) 0.2670(5) 0.0516(18) Uani 1 1 d . . .
O6 O 0.3814(5) 0.3336(6) 0.4056(5) 0.0508(18) Uani 1 1 d . . .
O7 O 0.9390(5) 0.1656(5) 0.1689(4) 0.0446(16) Uani 1 1 d . . .
O8 O 0.9952(6) -0.0286(6) 0.1564(5) 0.0571(19) Uani 1 1 d . . .
O9 O 1.0783(6) 0.1235(6) 0.0250(5) 0.057(2) Uani 1 1 d . . .
O10 O 0.7308(5) 0.2668(5) 0.1296(4) 0.0454(17) Uani 1 1 d . . .
O11 O 0.8356(6) 0.2893(6) -0.0407(5) 0.061(2) Uani 1 1 d . . .
O12 O 0.6557(6) 0.2004(6) 0.0371(5) 0.0534(18) Uani 1 1 d . . .
O13 O 0.9061(6) 0.1686(7) 0.3405(5) 0.081(3) Uani 1 1 d . . .
H13F H 0.8910 0.1588 0.3977 0.097 Uiso 1 1 d R . .
H13G H 0.9788 0.1488 0.3180 0.097 Uiso 1 1 d R . .
O14 O 0.9211(10) 0.1185(10) 0.5149(8) 0.136(4) Uani 1 1 d . . .
H14E H 0.9788 0.1033 0.4708 0.164 Uiso 1 1 d R . .
H14F H 0.9033 0.0593 0.5585 0.164 Uiso 1 1 d R . .
P1 P 0.6314(2) 0.3504(2) 0.45519(18) 0.0396(6) Uani 1 1 d . . .
P2 P 0.4881(2) 0.3891(2) 0.33188(18) 0.0402(6) Uani 1 1 d . . .
P3 P 0.9686(2) 0.0937(2) 0.11104(18) 0.0426(6) Uani 1 1 d . . .
P4 P 0.7633(2) 0.2199(2) 0.05391(17) 0.0425(6) Uani 1 1 d . . .
C1 C 0.5422(8) 0.4456(8) 0.3922(7) 0.045(3) Uani 1 1 d . . .
H1A H 0.4760 0.4758 0.4345 0.054 Uiso 1 1 calc R . .
H1B H 0.5875 0.5055 0.3484 0.054 Uiso 1 1 calc R . .
C2 C 0.8225(10) 0.4017(10) 0.4653(9) 0.067(3) Uani 1 1 d . . .
H2 H 0.8605 0.3376 0.4443 0.081 Uiso 1 1 calc R . .
C3 C 0.8882(13) 0.4977(13) 0.4068(10) 0.108(5) Uani 1 1 d . . .
H3A H 0.9002 0.5070 0.3436 0.162 Uiso 1 1 calc R . .
H3B H 0.9626 0.4865 0.4160 0.162 Uiso 1 1 calc R . .
H3C H 0.8445 0.5619 0.4226 0.162 Uiso 1 1 calc R . .
C4 C 0.8102(13) 0.3775(13) 0.5647(11) 0.113(5) Uani 1 1 d . . .
H4A H 0.7637 0.4371 0.5867 0.169 Uiso 1 1 calc R . .
H4B H 0.8863 0.3686 0.5706 0.169 Uiso 1 1 calc R . .
H4C H 0.7728 0.3114 0.6000 0.169 Uiso 1 1 calc R . .
C5 C 0.4953(9) 0.2056(9) 0.5925(8) 0.060(3) Uani 1 1 d . . .
H5 H 0.4913 0.1859 0.5415 0.072 Uiso 1 1 calc R . .
C6 C 0.5640(13) 0.1189(12) 0.6410(11) 0.111(6) Uani 1 1 d . . .
H6A H 0.5551 0.1307 0.6976 0.166 Uiso 1 1 calc R . .
H6B H 0.6451 0.1191 0.6038 0.166 Uiso 1 1 calc R . .
H6C H 0.5374 0.0495 0.6536 0.166 Uiso 1 1 calc R . .
C7 C 0.3762(11) 0.2323(12) 0.6499(10) 0.100(5) Uani 1 1 d . . .
H7A H 0.3414 0.1658 0.6895 0.150 Uiso 1 1 calc R . .
H7B H 0.3299 0.2743 0.6115 0.150 Uiso 1 1 calc R . .
H7C H 0.3794 0.2742 0.6864 0.150 Uiso 1 1 calc R . .
C8 C 0.5164(10) 0.5559(10) 0.1852(8) 0.063(3) Uani 1 1 d . . .
H8 H 0.5932 0.5461 0.1928 0.076 Uiso 1 1 calc R . .
C9 C 0.5286(12) 0.5222(11) 0.1050(9) 0.091(4) Uani 1 1 d . . .
H9A H 0.5614 0.4473 0.1138 0.137 Uiso 1 1 calc R . .
H9B H 0.5792 0.5680 0.0506 0.137 Uiso 1 1 calc R . .
H9C H 0.4530 0.5294 0.0986 0.137 Uiso 1 1 calc R . .
C10 C 0.4626(14) 0.6753(10) 0.1793(11) 0.106(5) Uani 1 1 d . . .
H10A H 0.5163 0.7248 0.1312 0.160 Uiso 1 1 calc R . .
H10B H 0.4476 0.6883 0.2367 0.160 Uiso 1 1 calc R . .
H10C H 0.3906 0.6870 0.1664 0.160 Uiso 1 1 calc R . .
C11 C 0.3180(9) 0.2651(10) 0.3862(8) 0.058(3) Uani 1 1 d . . .
H11 H 0.3435 0.2771 0.3199 0.070 Uiso 1 1 calc R . .
C12 C 0.3473(13) 0.1483(12) 0.4323(11) 0.106(5) Uani 1 1 d . . .
H12A H 0.3209 0.1358 0.4975 0.159 Uiso 1 1 calc R . .
H12B H 0.4306 0.1306 0.4111 0.159 Uiso 1 1 calc R . .
H12C H 0.3095 0.1029 0.4184 0.159 Uiso 1 1 calc R . .
C13 C 0.1915(11) 0.3024(12) 0.4188(11) 0.103(5) Uani 1 1 d . . .
H13A H 0.1516 0.2848 0.3860 0.155 Uiso 1 1 calc R . .
H13B H 0.1819 0.3802 0.4081 0.155 Uiso 1 1 calc R . .
H13C H 0.1592 0.2665 0.4832 0.155 Uiso 1 1 calc R . .
C14 C 0.8508(9) 0.0917(8) 0.0736(7) 0.053(3) Uani 1 1 d . . .
H14A H 0.8829 0.0714 0.0173 0.063 Uiso 1 1 calc R . .
H14B H 0.8012 0.0360 0.1195 0.063 Uiso 1 1 calc R . .
C15 C 1.0507(10) -0.0708(10) 0.2268(8) 0.065(3) Uani 1 1 d . . .
H15 H 1.0505 -0.0109 0.2496 0.078 Uiso 1 1 calc R . .
C16 C 1.1756(11) -0.1131(13) 0.1859(10) 0.106(5) Uani 1 1 d . . .
H16A H 1.1772 -0.1696 0.1609 0.159 Uiso 1 1 calc R . .
H16B H 1.2122 -0.1423 0.2327 0.159 Uiso 1 1 calc R . .
H16C H 1.2173 -0.0542 0.1382 0.159 Uiso 1 1 calc R . .
C17 C 0.9819(14) -0.1536(14) 0.3016(11) 0.130(7) Uani 1 1 d . . .
H17A H 0.9357 -0.1810 0.2795 0.195 Uiso 1 1 calc R . .
H17B H 0.9312 -0.1220 0.3489 0.195 Uiso 1 1 calc R . .
H17C H 1.0332 -0.2126 0.3259 0.195 Uiso 1 1 calc R . .
C18 C 1.1221(11) 0.2287(10) -0.0177(9) 0.073(4) Uani 1 1 d . . .
H18 H 1.0576 0.2846 -0.0031 0.088 Uiso 1 1 calc R . .
C19 C 1.2140(13) 0.2341(14) 0.0174(12) 0.118(6) Uani 1 1 d . . .
H19A H 1.2773 0.1790 0.0042 0.177 Uiso 1 1 calc R . .
H19B H 1.1819 0.2218 0.0825 0.177 Uiso 1 1 calc R . .
H19C H 1.2426 0.3051 -0.0117 0.177 Uiso 1 1 calc R . .
C20 C 1.1638(14) 0.2461(12) -0.1183(10) 0.119(6) Uani 1 1 d . . .
H20A H 1.2337 0.1985 -0.1345 0.178 Uiso 1 1 calc R . .
H20B H 1.1803 0.3209 -0.1500 0.178 Uiso 1 1 calc R . .
H20C H 1.1044 0.2303 -0.1353 0.178 Uiso 1 1 calc R . .
C21 C 0.8055(11) 0.4059(10) -0.0773(8) 0.072(4) Uani 1 1 d . . .
H21 H 0.7207 0.4226 -0.0524 0.086 Uiso 1 1 calc R . .
C22 C 0.8401(14) 0.4297(13) -0.1790(10) 0.113(6) Uani 1 1 d . . .
H22A H 0.9187 0.3981 -0.2019 0.170 Uiso 1 1 calc R . .
H22B H 0.8360 0.5075 -0.2075 0.170 Uiso 1 1 calc R . .
H22C H 0.7878 0.3988 -0.1929 0.170 Uiso 1 1 calc R . .
C23 C 0.8668(13) 0.4709(11) -0.0505(10) 0.093(5) Uani 1 1 d . . .
H23A H 0.8442 0.4506 0.0151 0.140 Uiso 1 1 calc R . .
H23B H 0.8450 0.5477 -0.0740 0.140 Uiso 1 1 calc R . .
H23C H 0.9500 0.4559 -0.0756 0.140 Uiso 1 1 calc R . .
C24 C 0.5600(10) 0.1438(10) 0.1119(8) 0.062(3) Uani 1 1 d . . .
H24 H 0.5857 0.1090 0.1659 0.074 Uiso 1 1 calc R . .
C25 C 0.5343(14) 0.0555(13) 0.0849(11) 0.108(5) Uani 1 1 d . . .
H25A H 0.5073 0.0882 0.0330 0.162 Uiso 1 1 calc R . .
H25B H 0.4749 0.0143 0.1353 0.162 Uiso 1 1 calc R . .
H25C H 0.6043 0.0077 0.0693 0.162 Uiso 1 1 calc R . .
C26 C 0.4580(11) 0.2245(12) 0.1348(10) 0.097(5) Uani 1 1 d . . .
H26A H 0.4776 0.2732 0.1582 0.146 Uiso 1 1 calc R . .
H26B H 0.3927 0.1866 0.1804 0.146 Uiso 1 1 calc R . .
H26C H 0.4377 0.2659 0.0806 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
Ho1 O13 2.299(7) . ?
Ho1 O4 2.333(6) . ?
Ho1 O10 2.353(6) . ?
Ho1 O7 2.357(6) . ?
Ho1 O1 2.362(6) . ?
Ho1 Cl1 2.591(3) . ?
Ho1 Cl2 2.611(3) . ?
O1 P1 1.459(6) . ?
O2 C2 1.445(13) . ?
O2 P1 1.545(6) . ?
O3 C5 1.465(12) . ?
O3 P1 1.548(7) . ?
O4 P2 1.458(6) . ?
O5 C8 1.452(13) . ?
O5 P2 1.551(7) . ?
O6 C11 1.486(11) . ?
O6 P2 1.531(7) . ?
O7 P3 1.466(6) . ?
O8 C15 1.449(13) . ?
O8 P3 1.533(7) . ?
O9 C18 1.430(13) . ?
O9 P3 1.552(7) . ?
O10 P4 1.467(6) . ?
O11 C21 1.453(14) . ?
O11 P4 1.540(8) . ?
O12 C24 1.456(12) . ?
O12 P4 1.542(7) . ?
O13 H13F 0.8565 . ?
O13 H13G 0.8548 . ?
O14 H14E 0.8556 . ?
O14 H14F 0.8537 . ?
P1 C1 1.790(11) . ?
P2 C1 1.789(8) . ?
P3 C14 1.788(11) . ?
P4 C14 1.787(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.474(17) . ?
C2 C4 1.506(18) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.451(17) . ?
C5 C7 1.470(15) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.481(16) . ?
C8 C10 1.547(16) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.484(17) . ?
C11 C13 1.485(16) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C17 1.448(17) . ?
C15 C16 1.505(16) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.477(19) . ?
C18 C20 1.486(18) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.498(18) . ?
C21 C23 1.511(18) . ?
C21 H21 0.9800 . ?
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 C26 1.484(16) . ?
C24 C25 1.502(16) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
O13 Ho1 O4 143.2(2) . . ?
O13 Ho1 O10 145.0(2) . . ?
O4 Ho1 O10 71.9(2) . . ?
O13 Ho1 O7 71.2(2) . . ?
O4 Ho1 O7 145.5(2) . . ?
O10 Ho1 O7 73.7(2) . . ?
O13 Ho1 O1 69.5(2) . . ?
O4 Ho1 O1 73.8(2) . . ?
O10 Ho1 O1 145.5(2) . . ?
O7 Ho1 O1 140.7(2) . . ?
O13 Ho1 Cl1 93.2(2) . . ?
O4 Ho1 Cl1 87.95(17) . . ?
O10 Ho1 Cl1 84.98(17) . . ?
O7 Ho1 Cl1 86.75(17) . . ?
O1 Ho1 Cl1 96.70(17) . . ?
O13 Ho1 Cl2 94.0(2) . . ?
O4 Ho1 Cl2 85.87(17) . . ?
O10 Ho1 Cl2 89.49(17) . . ?
O7 Ho1 Cl2 96.21(17) . . ?
O1 Ho1 Cl2 85.22(17) . . ?
Cl1 Ho1 Cl2 172.75(11) . . ?
P1 O1 Ho1 139.7(4) . . ?
C2 O2 P1 126.3(6) . . ?
C5 O3 P1 124.0(6) . . ?
P2 O4 Ho1 142.1(4) . . ?
C8 O5 P2 119.5(6) . . ?
C11 O6 P2 121.2(6) . . ?
P3 O7 Ho1 137.9(4) . . ?
C15 O8 P3 123.9(7) . . ?
C18 O9 P3 125.7(7) . . ?
P4 O10 Ho1 140.7(4) . . ?
C21 O11 P4 122.6(7) . . ?
C24 O12 P4 121.5(6) . . ?
Ho1 O13 H13F 123.9 . . ?
Ho1 O13 H13G 128.2 . . ?
H13F O13 H13G 107.9 . . ?
H14E O14 H14F 108.8 . . ?
O1 P1 O2 116.2(4) . . ?
O1 P1 O3 114.3(4) . . ?
O2 P1 O3 102.6(4) . . ?
O1 P1 C1 112.1(4) . . ?
O2 P1 C1 101.5(4) . . ?
O3 P1 C1 108.9(4) . . ?
O4 P2 O6 115.7(4) . . ?
O4 P2 O5 113.2(4) . . ?
O6 P2 O5 105.1(4) . . ?
O4 P2 C1 112.4(4) . . ?
O6 P2 C1 103.8(4) . . ?
O5 P2 C1 105.8(5) . . ?
O7 P3 O8 116.3(4) . . ?
O7 P3 O9 113.2(4) . . ?
O8 P3 O9 104.0(4) . . ?
O7 P3 C14 112.8(4) . . ?
O8 P3 C14 101.4(4) . . ?
O9 P3 C14 108.0(5) . . ?
O10 P4 O11 116.0(4) . . ?
O10 P4 O12 112.5(4) . . ?
O11 P4 O12 103.9(4) . . ?
O10 P4 C14 112.1(4) . . ?
O11 P4 C14 104.2(5) . . ?
O12 P4 C14 107.3(4) . . ?
P2 C1 P1 114.8(5) . . ?
P2 C1 H1A 108.6 . . ?
P1 C1 H1A 108.6 . . ?
P2 C1 H1B 108.6 . . ?
P1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
O2 C2 C3 108.1(11) . . ?
O2 C2 C4 105.8(10) . . ?
C3 C2 C4 111.7(11) . . ?
O2 C2 H2 110.4 . . ?
C3 C2 H2 110.4 . . ?
C4 C2 H2 110.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 O3 107.8(10) . . ?
C6 C5 C7 114.6(12) . . ?
O3 C5 C7 106.1(9) . . ?
C6 C5 H5 109.4 . . ?
O3 C5 H5 109.4 . . ?
C7 C5 H5 109.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O5 C8 C9 109.4(10) . . ?
O5 C8 C10 105.4(9) . . ?
C9 C8 C10 114.2(12) . . ?
O5 C8 H8 109.3 . . ?
C9 C8 H8 109.3 . . ?
C10 C8 H8 109.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 113.6(11) . . ?
C12 C11 O6 108.5(10) . . ?
C13 C11 O6 106.9(9) . . ?
C12 C11 H11 109.2 . . ?
C13 C11 H11 109.2 . . ?
O6 C11 H11 109.2 . . ?
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 . . ?
P4 C14 P3 113.6(5) . . ?
P4 C14 H14A 108.8 . . ?
P3 C14 H14A 108.8 . . ?
P4 C14 H14B 108.8 . . ?
P3 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C17 C15 O8 108.1(11) . . ?
C17 C15 C16 113.3(12) . . ?
O8 C15 C16 109.3(10) . . ?
C17 C15 H15 108.7 . . ?
O8 C15 H15 108.7 . . ?
C16 C15 H15 108.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O9 C18 C19 110.3(12) . . ?
O9 C18 C20 106.8(10) . . ?
C19 C18 C20 113.5(12) . . ?
O9 C18 H18 108.7 . . ?
C19 C18 H18 108.7 . . ?
C20 C18 H18 108.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O11 C21 C22 106.5(10) . . ?
O11 C21 C23 110.2(11) . . ?
C22 C21 C23 112.7(11) . . ?
O11 C21 H21 109.1 . . ?
C22 C21 H21 109.1 . . ?
C23 C21 H21 109.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O12 C24 C26 109.4(10) . . ?
O12 C24 C25 108.6(10) . . ?
C26 C24 C25 113.8(11) . . ?
O12 C24 H24 108.3 . . ?
C26 C24 H24 108.3 . . ?
C25 C24 H24 108.3 . . ?
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 . . ?

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
O13 Ho1 O1 P1 137.9(7) . . . . ?
O4 Ho1 O1 P1 -45.2(6) . . . . ?
O10 Ho1 O1 P1 -40.2(8) . . . . ?
O7 Ho1 O1 P1 135.8(5) . . . . ?
Cl1 Ho1 O1 P1 -131.1(6) . . . . ?
Cl2 Ho1 O1 P1 41.9(6) . . . . ?
O13 Ho1 O4 P2 30.5(9) . . . . ?
O10 Ho1 O4 P2 -151.4(7) . . . . ?
O7 Ho1 O4 P2 -155.6(6) . . . . ?
O1 Ho1 O4 P2 25.6(7) . . . . ?
Cl1 Ho1 O4 P2 123.2(7) . . . . ?
Cl2 Ho1 O4 P2 -60.6(7) . . . . ?
O13 Ho1 O7 P3 132.6(7) . . . . ?
O4 Ho1 O7 P3 -43.6(8) . . . . ?
O10 Ho1 O7 P3 -47.7(6) . . . . ?
O1 Ho1 O7 P3 134.6(5) . . . . ?
Cl1 Ho1 O7 P3 38.0(6) . . . . ?
Cl2 Ho1 O7 P3 -135.3(6) . . . . ?
O13 Ho1 O10 P4 28.6(9) . . . . ?
O4 Ho1 O10 P4 -149.4(7) . . . . ?
O7 Ho1 O10 P4 28.1(6) . . . . ?
O1 Ho1 O10 P4 -154.5(5) . . . . ?
Cl1 Ho1 O10 P4 -60.0(6) . . . . ?
Cl2 Ho1 O10 P4 124.7(6) . . . . ?
Ho1 O1 P1 O2 -92.1(6) . . . . ?
Ho1 O1 P1 O3 148.6(5) . . . . ?
Ho1 O1 P1 C1 24.1(7) . . . . ?
C2 O2 P1 O1 -28.0(10) . . . . ?
C2 O2 P1 O3 97.5(9) . . . . ?
C2 O2 P1 C1 -149.9(9) . . . . ?
C5 O3 P1 O1 -34.0(10) . . . . ?
C5 O3 P1 O2 -160.7(8) . . . . ?
C5 O3 P1 C1 92.3(9) . . . . ?
Ho1 O4 P2 O6 -111.4(6) . . . . ?
Ho1 O4 P2 O5 127.2(6) . . . . ?
Ho1 O4 P2 C1 7.5(9) . . . . ?
C11 O6 P2 O4 -49.4(9) . . . . ?
C11 O6 P2 O5 76.2(8) . . . . ?
C11 O6 P2 C1 -173.0(8) . . . . ?
C8 O5 P2 O4 -49.0(8) . . . . ?
C8 O5 P2 O6 -176.2(7) . . . . ?
C8 O5 P2 C1 74.4(8) . . . . ?
Ho1 O7 P3 O8 -91.9(7) . . . . ?
Ho1 O7 P3 O9 147.7(6) . . . . ?
Ho1 O7 P3 C14 24.6(8) . . . . ?
C15 O8 P3 O7 -33.0(9) . . . . ?
C15 O8 P3 O9 92.2(8) . . . . ?
C15 O8 P3 C14 -155.8(8) . . . . ?
C18 O9 P3 O7 -24.1(11) . . . . ?
C18 O9 P3 O8 -151.3(9) . . . . ?
C18 O9 P3 C14 101.6(10) . . . . ?
Ho1 O10 P4 O11 -111.8(6) . . . . ?
Ho1 O10 P4 O12 128.7(6) . . . . ?
Ho1 O10 P4 C14 7.6(8) . . . . ?
C21 O11 P4 O10 -46.3(10) . . . . ?
C21 O11 P4 O12 77.7(9) . . . . ?
C21 O11 P4 C14 -170.0(9) . . . . ?
C24 O12 P4 O10 -49.3(9) . . . . ?
C24 O12 P4 O11 -175.5(8) . . . . ?
C24 O12 P4 C14 74.5(9) . . . . ?
O4 P2 C1 P1 -44.2(7) . . . . ?
O6 P2 C1 P1 81.5(6) . . . . ?
O5 P2 C1 P1 -168.2(5) . . . . ?
O1 P1 C1 P2 31.3(7) . . . . ?
O2 P1 C1 P2 156.0(5) . . . . ?
O3 P1 C1 P2 -96.2(6) . . . . ?
P1 O2 C2 C3 139.3(9) . . . . ?
P1 O2 C2 C4 -100.9(10) . . . . ?
P1 O3 C5 C6 101.2(11) . . . . ?
P1 O3 C5 C7 -135.5(10) . . . . ?
P2 O5 C8 C9 98.5(10) . . . . ?
P2 O5 C8 C10 -138.4(9) . . . . ?
P2 O6 C11 C12 105.9(10) . . . . ?
P2 O6 C11 C13 -131.1(9) . . . . ?
O10 P4 C14 P3 -47.3(7) . . . . ?
O11 P4 C14 P3 78.9(6) . . . . ?
O12 P4 C14 P3 -171.3(5) . . . . ?
O7 P3 C14 P4 33.9(7) . . . . ?
O8 P3 C14 P4 159.1(5) . . . . ?
O9 P3 C14 P4 -92.0(6) . . . . ?
P3 O8 C15 C17 130.9(10) . . . . ?
P3 O8 C15 C16 -105.2(10) . . . . ?
P3 O9 C18 C19 94.6(12) . . . . ?
P3 O9 C18 C20 -141.7(10) . . . . ?
P4 O11 C21 C22 -146.6(9) . . . . ?
P4 O11 C21 C23 90.9(11) . . . . ?
P4 O12 C24 C26 105.2(10) . . . . ?
P4 O12 C24 C25 -130.1(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.800
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.150
####################################################################### 
# 
# 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_110511g
_database_code_depnum_ccdc_archive 'CCDC 848975'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H80 Cl3 O22 P4 Sm'
_chemical_formula_weight         1125.48

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.3690(10)
_cell_length_b                   15.2349(14)
_cell_length_c                   18.6571(16)
_cell_angle_alpha                85.598(2)
_cell_angle_beta                 82.4860(10)
_cell_angle_gamma                76.3060(10)
_cell_volume                     2835.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5857
_cell_measurement_theta_min      2.303
_cell_measurement_theta_max      26.146

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1170
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6076
_exptl_absorpt_correction_T_max  0.7204
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14859
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         25.02
_reflns_number_total             9865
_reflns_number_gt                7881
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0519P)²+6.8131P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9865
_refine_ls_number_parameters     521
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_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
Sm1 Sm 0.50478(3) 0.673069(19) 0.700667(15) 0.02978(11) Uani 1 1 d . . .
Cl1 Cl 0.46402(17) 0.62420(11) 0.43301(9) 0.0512(4) Uani 1 1 d . . .
Cl2 Cl 0.89924(19) 0.55845(15) 0.83983(10) 0.0647(5) Uani 1 1 d . . .
Cl3 Cl 0.83654(19) 0.83246(13) 0.68600(12) 0.0670(5) Uani 1 1 d . . .
O1 O 0.4810(4) 0.7676(2) 0.5912(2) 0.0368(9) Uani 1 1 d . . .
O2 O 0.3282(4) 0.9100(3) 0.5404(2) 0.0439(10) Uani 1 1 d . . .
O3 O 0.5627(4) 0.8669(3) 0.4870(2) 0.0457(11) Uani 1 1 d . . .
O4 O 0.4494(4) 0.8292(3) 0.7380(2) 0.0465(11) Uani 1 1 d . . .
O5 O 0.2787(5) 0.9716(3) 0.7041(3) 0.0731(16) Uani 1 1 d . . .
O6 O 0.4735(7) 0.9900(4) 0.7536(3) 0.0826(18) Uani 1 1 d . . .
O7 O 0.4234(4) 0.6570(3) 0.8292(2) 0.0398(10) Uani 1 1 d . . .
O8 O 0.5408(5) 0.6499(3) 0.9434(2) 0.0541(12) Uani 1 1 d . . .
O9 O 0.3413(4) 0.5897(4) 0.9503(2) 0.0557(12) Uani 1 1 d . . .
O10 O 0.5753(4) 0.5155(3) 0.7358(2) 0.0405(10) Uani 1 1 d . . .
O11 O 0.6633(5) 0.3600(3) 0.7927(2) 0.0515(11) Uani 1 1 d . . .
O12 O 0.4225(4) 0.4268(3) 0.8141(2) 0.0460(10) Uani 1 1 d . . .
O13 O 0.6850(4) 0.6933(3) 0.7638(2) 0.0460(10) Uani 1 1 d . . .
H13F H 0.7421 0.6547 0.7856 0.055 Uiso 1 1 d R . .
H13G H 0.7237 0.7327 0.7418 0.055 Uiso 1 1 d R . .
O14 O 0.2662(4) 0.6954(3) 0.7088(2) 0.0490(11) Uani 1 1 d . . .
H14E H 0.2265 0.6871 0.6737 0.059 Uiso 1 1 d R . .
H14F H 0.2078 0.7081 0.7452 0.059 Uiso 1 1 d R . .
O15 O 0.4535(4) 0.5862(3) 0.6057(2) 0.0416(10) Uani 1 1 d . . .
H15C H 0.4518 0.6075 0.5623 0.050 Uiso 1 1 d R . .
H15D H 0.4746 0.5288 0.6048 0.050 Uiso 1 1 d R . .
O16 O 0.7115(4) 0.6295(3) 0.6236(2) 0.0439(10) Uani 1 1 d . . .
H16F H 0.7832 0.6050 0.6418 0.053 Uiso 1 1 d R . .
H16G H 0.7184 0.6111 0.5811 0.053 Uiso 1 1 d R . .
O17 O 0.0790(5) 0.6781(4) 0.6206(3) 0.0646(13) Uani 1 1 d . . .
H17F H 0.0484 0.6317 0.6344 0.077 Uiso 1 1 d R . .
H17G H 0.0211 0.7246 0.6354 0.077 Uiso 1 1 d R . .
O18 O 0.9474(4) 0.5461(3) 0.6738(2) 0.0572(12) Uani 1 1 d . . .
H18C H 0.9377 0.5410 0.7198 0.069 Uiso 1 1 d R . .
H18D H 0.9740 0.4936 0.6573 0.069 Uiso 1 1 d R . .
O19 O 0.0319(5) 0.7315(4) 0.8019(3) 0.0777(16) Uani 1 1 d . . .
H19F H 0.0026 0.6843 0.8146 0.093 Uiso 1 1 d R . .
H19G H -0.0156 0.7622 0.7707 0.093 Uiso 1 1 d R . .
O20 O 0.1647(5) 0.6226(4) 0.4825(3) 0.0755(16) Uani 1 1 d . . .
H20F H 0.2462 0.6240 0.4709 0.091 Uiso 1 1 d R . .
H20G H 0.1412 0.6402 0.5254 0.091 Uiso 1 1 d R . .
O21 O 0.9680(5) 0.6098(4) 0.3983(3) 0.0695(14) Uani 1 1 d . . .
H21C H 0.9028 0.5955 0.4254 0.083 Uiso 1 1 d R . .
H21D H 1.0272 0.6135 0.4248 0.083 Uiso 1 1 d R . .
O22 O 0.7508(5) 0.5635(3) 0.4856(2) 0.0590(13) Uani 1 1 d . . .
H22F H 0.6734 0.5771 0.4716 0.071 Uiso 1 1 d R . .
H22G H 0.7723 0.5067 0.4944 0.071 Uiso 1 1 d R . .
P1 P 0.46988(15) 0.86053(10) 0.55921(8) 0.0336(3) Uani 1 1 d . . .
P2 P 0.42548(18) 0.92403(11) 0.70964(9) 0.0438(4) Uani 1 1 d . . .
P3 P 0.46151(16) 0.60609(11) 0.89697(8) 0.0385(4) Uani 1 1 d . . .
P4 P 0.56041(16) 0.45238(10) 0.79884(8) 0.0368(4) Uani 1 1 d . . .
C1 C 0.5057(6) 0.9342(4) 0.6200(3) 0.0395(14) Uani 1 1 d . . .
H1A H 0.6015 0.9213 0.6215 0.047 Uiso 1 1 calc R . .
H1B H 0.4778 0.9962 0.6015 0.047 Uiso 1 1 calc R . .
C2 C 0.2514(7) 0.8664(5) 0.4976(4) 0.0577(19) Uani 1 1 d . . .
H2 H 0.2922 0.8016 0.4954 0.069 Uiso 1 1 calc R . .
C3 C 0.1149(10) 0.8804(8) 0.5385(6) 0.114(4) Uani 1 1 d . . .
H3A H 0.1202 0.8491 0.5851 0.171 Uiso 1 1 calc R . .
H3B H 0.0577 0.8572 0.5121 0.171 Uiso 1 1 calc R . .
H3C H 0.0790 0.9439 0.5448 0.171 Uiso 1 1 calc R . .
C4 C 0.2535(10) 0.9094(7) 0.4234(5) 0.088(3) Uani 1 1 d . . .
H4A H 0.2218 0.9737 0.4261 0.131 Uiso 1 1 calc R . .
H4B H 0.1967 0.8863 0.3965 0.131 Uiso 1 1 calc R . .
H4C H 0.3432 0.8958 0.3995 0.131 Uiso 1 1 calc R . .
C5 C 0.6848(6) 0.7996(4) 0.4629(3) 0.0468(16) Uani 1 1 d . . .
H5 H 0.6810 0.7408 0.4873 0.056 Uiso 1 1 calc R . .
C6 C 0.6852(8) 0.7936(5) 0.3831(4) 0.068(2) Uani 1 1 d . . .
H6A H 0.6038 0.7791 0.3739 0.101 Uiso 1 1 calc R . .
H6B H 0.7601 0.7472 0.3652 0.101 Uiso 1 1 calc R . .
H6C H 0.6921 0.8505 0.3589 0.101 Uiso 1 1 calc R . .
C7 C 0.8026(8) 0.8291(7) 0.4827(5) 0.088(3) Uani 1 1 d . . .
H7A H 0.8006 0.8896 0.4635 0.133 Uiso 1 1 calc R . .
H7B H 0.8834 0.7892 0.4628 0.133 Uiso 1 1 calc R . .
H7C H 0.7994 0.8274 0.5344 0.133 Uiso 1 1 calc R . .
C8 C 0.1606(12) 0.9583(9) 0.7400(7) 0.131(5) Uani 1 1 d . . .
H8 H 0.1596 0.9034 0.7161 0.157 Uiso 1 1 calc R . .
C9 C 0.0494(13) 1.0166(11) 0.7090(10) 0.192(8) Uani 1 1 d . . .
H9A H 0.0357 1.0765 0.7256 0.288 Uiso 1 1 calc R . .
H9B H -0.0295 0.9940 0.7233 0.288 Uiso 1 1 calc R . .
H9C H 0.0677 1.0182 0.6571 0.288 Uiso 1 1 calc R . .
C10 C 0.1483(14) 0.9217(10) 0.8123(8) 0.159(6) Uani 1 1 d . . .
H10A H 0.2173 0.8678 0.8171 0.239 Uiso 1 1 calc R . .
H10B H 0.0625 0.9073 0.8237 0.239 Uiso 1 1 calc R . .
H10C H 0.1568 0.9653 0.8448 0.239 Uiso 1 1 calc R . .
C11 C 0.5551(10) 0.9730(6) 0.8099(5) 0.080(3) Uani 1 1 d . . .
H11 H 0.5990 0.9086 0.8134 0.096 Uiso 1 1 calc R . .
C12 C 0.4681(13) 1.0003(9) 0.8792(6) 0.133(5) Uani 1 1 d . . .
H12A H 0.4175 1.0614 0.8733 0.199 Uiso 1 1 calc R . .
H12B H 0.5231 0.9964 0.9175 0.199 Uiso 1 1 calc R . .
H12C H 0.4081 0.9607 0.8912 0.199 Uiso 1 1 calc R . .
C13 C 0.6576(13) 1.0285(9) 0.7912(8) 0.142(5) Uani 1 1 d . . .
H13A H 0.6992 1.0176 0.7427 0.213 Uiso 1 1 calc R . .
H13B H 0.7240 1.0119 0.8242 0.213 Uiso 1 1 calc R . .
H13C H 0.6150 1.0915 0.7949 0.213 Uiso 1 1 calc R . .
C14 C 0.5762(6) 0.5000(4) 0.8802(3) 0.0415(15) Uani 1 1 d . . .
H14A H 0.6665 0.5082 0.8783 0.050 Uiso 1 1 calc R . .
H14B H 0.5625 0.4576 0.9205 0.050 Uiso 1 1 calc R . .
C15 C 0.5240(9) 0.7459(5) 0.9506(4) 0.068(2) Uani 1 1 d . . .
H15 H 0.4914 0.7788 0.9069 0.081 Uiso 1 1 calc R . .
C16 C 0.6581(11) 0.7619(7) 0.9583(6) 0.106(3) Uani 1 1 d . . .
H16A H 0.6874 0.7333 1.0029 0.158 Uiso 1 1 calc R . .
H16B H 0.6521 0.8257 0.9585 0.158 Uiso 1 1 calc R . .
H16C H 0.7209 0.7369 0.9185 0.158 Uiso 1 1 calc R . .
C17 C 0.4232(12) 0.7741(8) 1.0146(7) 0.131(5) Uani 1 1 d . . .
H17A H 0.3373 0.7679 1.0049 0.196 Uiso 1 1 calc R . .
H17B H 0.4185 0.8361 1.0235 0.196 Uiso 1 1 calc R . .
H17C H 0.4493 0.7365 1.0563 0.196 Uiso 1 1 calc R . .
C18 C 0.2101(7) 0.5815(5) 0.9318(4) 0.0574(19) Uani 1 1 d . . .
H18 H 0.2097 0.5888 0.8792 0.069 Uiso 1 1 calc R . .
C19 C 0.1069(10) 0.6548(7) 0.9663(5) 0.099(3) Uani 1 1 d . . .
H19A H 0.1019 0.6451 1.0179 0.148 Uiso 1 1 calc R . .
H19B H 0.0220 0.6553 0.9508 0.148 Uiso 1 1 calc R . .
H19C H 0.1297 0.7118 0.9526 0.148 Uiso 1 1 calc R . .
C20 C 0.1914(9) 0.4896(6) 0.9565(4) 0.074(2) Uani 1 1 d . . .
H20A H 0.2673 0.4450 0.9373 0.111 Uiso 1 1 calc R . .
H20B H 0.1121 0.4805 0.9396 0.111 Uiso 1 1 calc R . .
H20C H 0.1825 0.4843 1.0084 0.111 Uiso 1 1 calc R . .
C21 C 0.7926(7) 0.3421(5) 0.7468(4) 0.0576(19) Uani 1 1 d . . .
H21 H 0.7997 0.3963 0.7160 0.069 Uiso 1 1 calc R . .
C22 C 0.9003(10) 0.3213(7) 0.7929(6) 0.106(4) Uani 1 1 d . . .
H22A H 0.9003 0.3742 0.8178 0.158 Uiso 1 1 calc R . .
H22B H 0.9844 0.3027 0.7636 0.158 Uiso 1 1 calc R . .
H22C H 0.8870 0.2735 0.8276 0.158 Uiso 1 1 calc R . .
C23 C 0.7928(9) 0.2683(6) 0.7009(5) 0.081(3) Uani 1 1 d . . .
H23A H 0.7777 0.2167 0.7308 0.122 Uiso 1 1 calc R . .
H23B H 0.8776 0.2524 0.6718 0.122 Uiso 1 1 calc R . .
H23C H 0.7231 0.2874 0.6701 0.122 Uiso 1 1 calc R . .
C24 C 0.3716(7) 0.3794(5) 0.7609(4) 0.0511(17) Uani 1 1 d . . .
H24 H 0.4404 0.3646 0.7196 0.061 Uiso 1 1 calc R . .
C25 C 0.2521(8) 0.4420(6) 0.7356(5) 0.076(2) Uani 1 1 d . . .
H25A H 0.1864 0.4596 0.7763 0.114 Uiso 1 1 calc R . .
H25B H 0.2155 0.4124 0.7023 0.114 Uiso 1 1 calc R . .
H25C H 0.2769 0.4948 0.7119 0.114 Uiso 1 1 calc R . .
C26 C 0.3473(12) 0.2943(6) 0.7983(5) 0.099(3) Uani 1 1 d . . .
H26A H 0.4298 0.2576 0.8122 0.149 Uiso 1 1 calc R . .
H26B H 0.3120 0.2620 0.7663 0.149 Uiso 1 1 calc R . .
H26C H 0.2843 0.3083 0.8407 0.149 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
Sm1 O14 2.402(4) . ?
Sm1 O16 2.402(4) . ?
Sm1 O10 2.404(4) . ?
Sm1 O1 2.412(4) . ?
Sm1 O13 2.425(4) . ?
Sm1 O4 2.444(4) . ?
Sm1 O7 2.449(4) . ?
Sm1 O15 2.473(4) . ?
O1 P1 1.478(4) . ?
O2 C2 1.487(8) . ?
O2 P1 1.556(4) . ?
O3 C5 1.471(7) . ?
O3 P1 1.560(4) . ?
O4 P2 1.476(4) . ?
O5 C8 1.368(13) . ?
O5 P2 1.536(5) . ?
O6 C11 1.404(10) . ?
O6 P2 1.551(6) . ?
O7 P3 1.481(4) . ?
O8 C15 1.447(9) . ?
O8 P3 1.551(4) . ?
O9 C18 1.481(8) . ?
O9 P3 1.546(5) . ?
O10 P4 1.477(4) . ?
O11 C21 1.472(8) . ?
O11 P4 1.554(4) . ?
O12 C24 1.488(7) . ?
O12 P4 1.555(4) . ?
O13 H13F 0.8500 . ?
O13 H13G 0.8501 . ?
O14 H14E 0.8500 . ?
O14 H14F 0.8500 . ?
O15 H15C 0.8501 . ?
O15 H15D 0.8500 . ?
O16 H16F 0.8500 . ?
O16 H16G 0.8502 . ?
O17 H17F 0.8499 . ?
O17 H17G 0.8500 . ?
O18 H18C 0.8499 . ?
O18 H18D 0.8500 . ?
O19 H19F 0.8500 . ?
O19 H19G 0.8499 . ?
O20 H20F 0.8500 . ?
O20 H20G 0.8501 . ?
O21 H21C 0.8501 . ?
O21 H21D 0.8500 . ?
O22 H22F 0.8500 . ?
O22 H22G 0.8500 . ?
P1 C1 1.785(6) . ?
P2 C1 1.781(6) . ?
P3 C14 1.787(6) . ?
P4 C14 1.774(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C4 1.485(11) . ?
C2 C3 1.494(12) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C7 1.493(10) . ?
C5 C6 1.499(9) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C10 1.421(16) . ?
C8 C9 1.437(16) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C13 1.499(14) . ?
C11 C12 1.503(13) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.493(12) . ?
C15 C17 1.497(13) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.474(11) . ?
C18 C20 1.488(10) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.458(11) . ?
C21 C23 1.464(11) . ?
C21 H21 0.9800 . ?
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 1.481(10) . ?
C24 C26 1.483(10) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
O14 Sm1 O16 144.93(14) . . ?
O14 Sm1 O10 102.71(15) . . ?
O16 Sm1 O10 78.38(14) . . ?
O14 Sm1 O1 84.59(14) . . ?
O16 Sm1 O1 73.54(13) . . ?
O10 Sm1 O1 138.67(13) . . ?
O14 Sm1 O13 143.44(15) . . ?
O16 Sm1 O13 71.45(14) . . ?
O10 Sm1 O13 85.46(14) . . ?
O1 Sm1 O13 112.72(14) . . ?
O14 Sm1 O4 83.10(15) . . ?
O16 Sm1 O4 115.29(15) . . ?
O10 Sm1 O4 146.96(13) . . ?
O1 Sm1 O4 73.80(13) . . ?
O13 Sm1 O4 72.26(15) . . ?
O14 Sm1 O7 73.09(14) . . ?
O16 Sm1 O7 137.70(13) . . ?
O10 Sm1 O7 73.41(13) . . ?
O1 Sm1 O7 145.39(13) . . ?
O13 Sm1 O7 75.44(14) . . ?
O4 Sm1 O7 77.47(13) . . ?
O14 Sm1 O15 72.04(14) . . ?
O16 Sm1 O15 75.01(14) . . ?
O10 Sm1 O15 72.92(13) . . ?
O1 Sm1 O15 70.93(13) . . ?
O13 Sm1 O15 143.05(14) . . ?
O4 Sm1 O15 138.22(14) . . ?
O7 Sm1 O15 123.69(13) . . ?
P1 O1 Sm1 145.2(2) . . ?
C2 O2 P1 121.2(4) . . ?
C5 O3 P1 125.8(4) . . ?
P2 O4 Sm1 142.8(2) . . ?
C8 O5 P2 133.0(6) . . ?
C11 O6 P2 130.6(5) . . ?
P3 O7 Sm1 141.5(2) . . ?
C15 O8 P3 125.6(5) . . ?
C18 O9 P3 127.0(4) . . ?
P4 O10 Sm1 140.0(2) . . ?
C21 O11 P4 126.2(4) . . ?
C24 O12 P4 122.0(4) . . ?
Sm1 O13 H13F 130.3 . . ?
Sm1 O13 H13G 111.4 . . ?
H13F O13 H13G 108.3 . . ?
Sm1 O14 H14E 122.7 . . ?
Sm1 O14 H14F 129.3 . . ?
H14E O14 H14F 107.8 . . ?
Sm1 O15 H15C 120.8 . . ?
Sm1 O15 H15D 124.3 . . ?
H15C O15 H15D 108.0 . . ?
Sm1 O16 H16F 120.1 . . ?
Sm1 O16 H16G 124.7 . . ?
H16F O16 H16G 108.2 . . ?
H17F O17 H17G 108.1 . . ?
H18C O18 H18D 108.7 . . ?
H19F O19 H19G 108.2 . . ?
H20F O20 H20G 108.5 . . ?
H21C O21 H21D 108.4 . . ?
H22F O22 H22G 108.5 . . ?
O1 P1 O2 115.3(2) . . ?
O1 P1 O3 114.2(2) . . ?
O2 P1 O3 104.2(2) . . ?
O1 P1 C1 112.0(3) . . ?
O2 P1 C1 102.9(3) . . ?
O3 P1 C1 107.3(3) . . ?
O4 P2 O5 115.7(3) . . ?
O4 P2 O6 115.8(3) . . ?
O5 P2 O6 102.7(3) . . ?
O4 P2 C1 112.0(3) . . ?
O5 P2 C1 104.1(3) . . ?
O6 P2 C1 105.2(3) . . ?
O7 P3 O9 113.9(2) . . ?
O7 P3 O8 116.0(3) . . ?
O9 P3 O8 103.9(3) . . ?
O7 P3 C14 112.2(3) . . ?
O9 P3 C14 108.9(3) . . ?
O8 P3 C14 100.8(3) . . ?
O10 P4 O11 113.4(2) . . ?
O10 P4 O12 115.5(2) . . ?
O11 P4 O12 104.3(3) . . ?
O10 P4 C14 111.2(3) . . ?
O11 P4 C14 108.0(3) . . ?
O12 P4 C14 103.7(3) . . ?
P2 C1 P1 113.5(3) . . ?
P2 C1 H1A 108.9 . . ?
P1 C1 H1A 108.9 . . ?
P2 C1 H1B 108.9 . . ?
P1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C4 C2 O2 108.5(6) . . ?
C4 C2 C3 113.7(7) . . ?
O2 C2 C3 105.0(7) . . ?
C4 C2 H2 109.8 . . ?
O2 C2 H2 109.8 . . ?
C3 C2 H2 109.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C7 108.7(6) . . ?
O3 C5 C6 106.2(5) . . ?
C7 C5 C6 113.8(6) . . ?
O3 C5 H5 109.3 . . ?
C7 C5 H5 109.3 . . ?
C6 C5 H5 109.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O5 C8 C10 123.1(12) . . ?
O5 C8 C9 110.5(11) . . ?
C10 C8 C9 121.9(13) . . ?
O5 C8 H8 97.0 . . ?
C10 C8 H8 97.0 . . ?
C9 C8 H8 97.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 C13 106.5(9) . . ?
O6 C11 C12 108.0(9) . . ?
C13 C11 C12 111.9(9) . . ?
O6 C11 H11 110.1 . . ?
C13 C11 H11 110.1 . . ?
C12 C11 H11 110.1 . . ?
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 . . ?
P4 C14 P3 113.9(3) . . ?
P4 C14 H14A 108.8 . . ?
P3 C14 H14A 108.8 . . ?
P4 C14 H14B 108.8 . . ?
P3 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
O8 C15 C16 107.4(7) . . ?
O8 C15 C17 108.4(7) . . ?
C16 C15 C17 113.0(8) . . ?
O8 C15 H15 109.3 . . ?
C16 C15 H15 109.3 . . ?
C17 C15 H15 109.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 O9 107.7(7) . . ?
C19 C18 C20 113.3(7) . . ?
O9 C18 C20 108.4(6) . . ?
C19 C18 H18 109.1 . . ?
O9 C18 H18 109.1 . . ?
C20 C18 H18 109.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 113.6(7) . . ?
C22 C21 O11 109.1(7) . . ?
C23 C21 O11 106.9(6) . . ?
C22 C21 H21 109.1 . . ?
C23 C21 H21 109.1 . . ?
O11 C21 H21 109.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 115.1(7) . . ?
C25 C24 O12 107.8(6) . . ?
C26 C24 O12 106.5(6) . . ?
C25 C24 H24 109.1 . . ?
C26 C24 H24 109.1 . . ?
O12 C24 H24 109.1 . . ?
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 . . ?

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
O14 Sm1 O1 P1 97.0(4) . . . . ?
O16 Sm1 O1 P1 -110.7(4) . . . . ?
O10 Sm1 O1 P1 -159.9(4) . . . . ?
O13 Sm1 O1 P1 -49.6(5) . . . . ?
O4 Sm1 O1 P1 12.6(4) . . . . ?
O7 Sm1 O1 P1 47.6(5) . . . . ?
O15 Sm1 O1 P1 169.8(5) . . . . ?
O14 Sm1 O4 P2 -90.3(4) . . . . ?
O16 Sm1 O4 P2 58.4(5) . . . . ?
O10 Sm1 O4 P2 167.0(3) . . . . ?
O1 Sm1 O4 P2 -4.0(4) . . . . ?
O13 Sm1 O4 P2 117.0(5) . . . . ?
O7 Sm1 O4 P2 -164.4(5) . . . . ?
O15 Sm1 O4 P2 -37.3(6) . . . . ?
O14 Sm1 O7 P3 145.8(4) . . . . ?
O16 Sm1 O7 P3 -13.8(5) . . . . ?
O10 Sm1 O7 P3 36.5(4) . . . . ?
O1 Sm1 O7 P3 -162.1(3) . . . . ?
O13 Sm1 O7 P3 -53.1(4) . . . . ?
O4 Sm1 O7 P3 -127.7(4) . . . . ?
O15 Sm1 O7 P3 91.9(4) . . . . ?
O14 Sm1 O10 P4 -62.7(4) . . . . ?
O16 Sm1 O10 P4 153.2(4) . . . . ?
O1 Sm1 O10 P4 -159.0(3) . . . . ?
O13 Sm1 O10 P4 81.2(4) . . . . ?
O4 Sm1 O10 P4 34.2(5) . . . . ?
O7 Sm1 O10 P4 5.1(4) . . . . ?
O15 Sm1 O10 P4 -129.1(4) . . . . ?
Sm1 O1 P1 O2 -106.6(4) . . . . ?
Sm1 O1 P1 O3 132.8(4) . . . . ?
Sm1 O1 P1 C1 10.6(5) . . . . ?
C2 O2 P1 O1 -50.1(5) . . . . ?
C2 O2 P1 O3 75.8(5) . . . . ?
C2 O2 P1 C1 -172.4(5) . . . . ?
C5 O3 P1 O1 -22.0(6) . . . . ?
C5 O3 P1 O2 -148.6(5) . . . . ?
C5 O3 P1 C1 102.7(5) . . . . ?
Sm1 O4 P2 O5 94.6(5) . . . . ?
Sm1 O4 P2 O6 -145.2(4) . . . . ?
Sm1 O4 P2 C1 -24.6(5) . . . . ?
C8 O5 P2 O4 25.2(12) . . . . ?
C8 O5 P2 O6 -102.0(11) . . . . ?
C8 O5 P2 C1 148.5(11) . . . . ?
C11 O6 P2 O4 11.4(9) . . . . ?
C11 O6 P2 O5 138.5(8) . . . . ?
C11 O6 P2 C1 -112.8(8) . . . . ?
Sm1 O7 P3 O9 -149.4(4) . . . . ?
Sm1 O7 P3 O8 90.0(4) . . . . ?
Sm1 O7 P3 C14 -25.2(5) . . . . ?
C18 O9 P3 O7 28.6(7) . . . . ?
C18 O9 P3 O8 155.7(6) . . . . ?
C18 O9 P3 C14 -97.4(6) . . . . ?
C15 O8 P3 O7 33.9(6) . . . . ?
C15 O8 P3 O9 -91.9(6) . . . . ?
C15 O8 P3 C14 155.4(6) . . . . ?
Sm1 O10 P4 O11 -165.2(3) . . . . ?
Sm1 O10 P4 O12 74.5(4) . . . . ?
Sm1 O10 P4 C14 -43.3(5) . . . . ?
C21 O11 P4 O10 21.8(6) . . . . ?
C21 O11 P4 O12 148.3(5) . . . . ?
C21 O11 P4 C14 -101.9(6) . . . . ?
C24 O12 P4 O10 61.6(5) . . . . ?
C24 O12 P4 O11 -63.5(5) . . . . ?
C24 O12 P4 C14 -176.5(5) . . . . ?
O4 P2 C1 P1 51.2(4) . . . . ?
O5 P2 C1 P1 -74.5(4) . . . . ?
O6 P2 C1 P1 177.8(3) . . . . ?
O1 P1 C1 P2 -45.7(4) . . . . ?
O2 P1 C1 P2 78.7(4) . . . . ?
O3 P1 C1 P2 -171.8(3) . . . . ?
P1 O2 C2 C4 -105.9(6) . . . . ?
P1 O2 C2 C3 132.2(6) . . . . ?
P1 O3 C5 C7 -96.5(7) . . . . ?
P1 O3 C5 C6 140.7(5) . . . . ?
P2 O5 C8 C10 29(2) . . . . ?
P2 O5 C8 C9 -174.3(10) . . . . ?
P2 O6 C11 C13 132.0(8) . . . . ?
P2 O6 C11 C12 -107.6(9) . . . . ?
O10 P4 C14 P3 56.4(4) . . . . ?
O11 P4 C14 P3 -178.6(3) . . . . ?
O12 P4 C14 P3 -68.4(4) . . . . ?
O7 P3 C14 P4 -28.7(4) . . . . ?
O9 P3 C14 P4 98.3(4) . . . . ?
O8 P3 C14 P4 -152.8(3) . . . . ?
P3 O8 C15 C16 -146.0(6) . . . . ?
P3 O8 C15 C17 91.6(8) . . . . ?
P3 O9 C18 C19 -119.0(7) . . . . ?
P3 O9 C18 C20 118.1(6) . . . . ?
P4 O11 C21 C22 112.5(7) . . . . ?
P4 O11 C21 C23 -124.4(6) . . . . ?
P4 O12 C24 C25 -114.1(6) . . . . ?
P4 O12 C24 C26 121.9(7) . . . . ?

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 0.197 0.074 0.071 23 3 ' '
2 0.177 0.876 0.123 15 1 ' '
3 0.802 -0.074 0.929 23 3 ' '
4 0.822 0.124 0.877 15 1 ' '
_platon_squeeze_details          ?


_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.550
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.114
####################################################################### 
# 
# 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_110512d
_database_code_depnum_ccdc_archive 'CCDC 849208'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H80 Cl3 Dy O22 P4'
_chemical_formula_weight         1137.63

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.3287(9)
_cell_length_b                   15.1740(18)
_cell_length_c                   18.563(2)
_cell_angle_alpha                85.156(2)
_cell_angle_beta                 82.2570(10)
_cell_angle_gamma                76.1480(10)
_cell_volume                     2794.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5064
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      26.242

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1178
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5719
_exptl_absorpt_correction_T_max  0.7020
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14493
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         25.02
_reflns_number_total             9703
_reflns_number_gt                7519
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0446P)²+2.9813P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9703
_refine_ls_number_parameters     521
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
Dy1 Dy 0.50573(2) 0.671420(18) 0.700587(13) 0.02980(9) Uani 1 1 d . . .
Cl1 Cl 0.46436(15) 0.62457(11) 0.43318(8) 0.0492(4) Uani 1 1 d . . .
Cl2 Cl 0.89839(16) 0.55670(14) 0.83943(9) 0.0628(5) Uani 1 1 d . . .
Cl3 Cl 0.83735(16) 0.83105(13) 0.68675(10) 0.0645(5) Uani 1 1 d . . .
O1 O 0.4816(4) 0.7657(2) 0.59291(18) 0.0355(9) Uani 1 1 d . . .
O2 O 0.3273(4) 0.9089(3) 0.5428(2) 0.0441(10) Uani 1 1 d . . .
O3 O 0.5615(4) 0.8665(3) 0.4882(2) 0.0444(10) Uani 1 1 d . . .
O4 O 0.4508(4) 0.8239(3) 0.7384(2) 0.0496(10) Uani 1 1 d . . .
O5 O 0.2793(5) 0.9693(3) 0.7090(3) 0.0769(15) Uani 1 1 d . . .
O6 O 0.4744(7) 0.9847(4) 0.7561(3) 0.0986(19) Uani 1 1 d . . .
O7 O 0.4227(3) 0.6569(3) 0.82722(18) 0.0383(9) Uani 1 1 d . . .
O8 O 0.5408(4) 0.6506(3) 0.9415(2) 0.0532(11) Uani 1 1 d . . .
O9 O 0.3396(4) 0.5918(3) 0.9501(2) 0.0557(12) Uani 1 1 d . . .
O10 O 0.5742(4) 0.5165(2) 0.73504(18) 0.0378(9) Uani 1 1 d . . .
O11 O 0.6622(4) 0.3597(3) 0.7923(2) 0.0496(10) Uani 1 1 d . . .
O12 O 0.4209(4) 0.4276(3) 0.8137(2) 0.0466(10) Uani 1 1 d . . .
O13 O 0.6822(4) 0.6913(3) 0.7625(2) 0.0442(10) Uani 1 1 d . . .
H13F H 0.7392 0.6526 0.7842 0.053 Uiso 1 1 d R . .
H13G H 0.7209 0.7306 0.7405 0.053 Uiso 1 1 d R . .
O14 O 0.2719(3) 0.6940(3) 0.7083(2) 0.0465(10) Uani 1 1 d . . .
H14E H 0.2322 0.6857 0.6732 0.056 Uiso 1 1 d R . .
H14F H 0.2135 0.7067 0.7447 0.056 Uiso 1 1 d R . .
O15 O 0.4558(4) 0.5865(3) 0.60724(18) 0.0393(9) Uani 1 1 d . . .
H15C H 0.4542 0.6079 0.5638 0.047 Uiso 1 1 d R . .
H15D H 0.4770 0.5292 0.6063 0.047 Uiso 1 1 d R . .
O16 O 0.7086(3) 0.6303(3) 0.62423(19) 0.0429(10) Uani 1 1 d . . .
H16F H 0.7802 0.6057 0.6425 0.051 Uiso 1 1 d R . .
H16G H 0.7155 0.6118 0.5817 0.051 Uiso 1 1 d R . .
O17 O 0.0817(4) 0.6774(3) 0.6211(2) 0.0615(12) Uani 1 1 d . . .
H17F H 0.0511 0.6311 0.6348 0.074 Uiso 1 1 d R . .
H17G H 0.0238 0.7239 0.6359 0.074 Uiso 1 1 d R . .
O18 O 0.9470(4) 0.5459(3) 0.6730(2) 0.0537(11) Uani 1 1 d . . .
H18C H 0.9374 0.5407 0.7189 0.064 Uiso 1 1 d R . .
H18D H 0.9736 0.4934 0.6564 0.064 Uiso 1 1 d R . .
O19 O 0.0364(4) 0.7280(4) 0.8008(3) 0.0774(15) Uani 1 1 d . . .
H19F H 0.0072 0.6809 0.8135 0.093 Uiso 1 1 d R . .
H19G H -0.0111 0.7587 0.7696 0.093 Uiso 1 1 d R . .
O20 O 0.1639(4) 0.6237(4) 0.4819(2) 0.0716(14) Uani 1 1 d . . .
H20F H 0.2454 0.6250 0.4703 0.086 Uiso 1 1 d R . .
H20G H 0.1404 0.6412 0.5248 0.086 Uiso 1 1 d R . .
O21 O 0.9674(4) 0.6100(3) 0.3985(3) 0.0684(13) Uani 1 1 d . . .
H21C H 0.9022 0.5958 0.4255 0.082 Uiso 1 1 d R . .
H21D H 1.0266 0.6138 0.4249 0.082 Uiso 1 1 d R . .
O22 O 0.7501(4) 0.5634(3) 0.4864(2) 0.0585(12) Uani 1 1 d . . .
H22F H 0.6727 0.5770 0.4725 0.070 Uiso 1 1 d R . .
H22G H 0.7716 0.5066 0.4952 0.070 Uiso 1 1 d R . .
P1 P 0.46979(14) 0.85909(10) 0.56095(8) 0.0333(3) Uani 1 1 d . . .
P2 P 0.42640(17) 0.91973(11) 0.71199(9) 0.0460(4) Uani 1 1 d . . .
P3 P 0.46055(15) 0.60654(11) 0.89581(7) 0.0380(4) Uani 1 1 d . . .
P4 P 0.55964(15) 0.45266(10) 0.79830(8) 0.0362(3) Uani 1 1 d . . .
C1 C 0.5051(5) 0.9322(4) 0.6219(3) 0.0404(14) Uani 1 1 d . . .
H1A H 0.6015 0.9198 0.6228 0.048 Uiso 1 1 calc R . .
H1B H 0.4756 0.9947 0.6038 0.048 Uiso 1 1 calc R . .
C2 C 0.2507(6) 0.8654(5) 0.5004(4) 0.0594(19) Uani 1 1 d . . .
H2 H 0.2908 0.8000 0.4989 0.071 Uiso 1 1 calc R . .
C3 C 0.1135(8) 0.8811(7) 0.5403(5) 0.112(4) Uani 1 1 d . . .
H3A H 0.1176 0.8540 0.5888 0.168 Uiso 1 1 calc R . .
H3B H 0.0581 0.8543 0.5154 0.168 Uiso 1 1 calc R . .
H3C H 0.0760 0.9453 0.5424 0.168 Uiso 1 1 calc R . .
C4 C 0.2548(8) 0.9089(6) 0.4254(4) 0.087(3) Uani 1 1 d . . .
H4A H 0.2195 0.9733 0.4277 0.130 Uiso 1 1 calc R . .
H4B H 0.2015 0.8842 0.3974 0.130 Uiso 1 1 calc R . .
H4C H 0.3459 0.8973 0.4026 0.130 Uiso 1 1 calc R . .
C5 C 0.6847(6) 0.7994(4) 0.4632(3) 0.0458(15) Uani 1 1 d . . .
H5 H 0.6813 0.7397 0.4869 0.055 Uiso 1 1 calc R . .
C6 C 0.6858(7) 0.7956(5) 0.3831(3) 0.066(2) Uani 1 1 d . . .
H6A H 0.6114 0.7724 0.3738 0.098 Uiso 1 1 calc R . .
H6B H 0.7683 0.7564 0.3635 0.098 Uiso 1 1 calc R . .
H6C H 0.6786 0.8556 0.3605 0.098 Uiso 1 1 calc R . .
C7 C 0.8015(7) 0.8284(6) 0.4836(5) 0.086(3) Uani 1 1 d . . .
H7A H 0.8038 0.8875 0.4613 0.129 Uiso 1 1 calc R . .
H7B H 0.8828 0.7857 0.4672 0.129 Uiso 1 1 calc R . .
H7C H 0.7936 0.8308 0.5356 0.129 Uiso 1 1 calc R . .
C8 C 0.1609(10) 0.9488(8) 0.7408(6) 0.120(4) Uani 1 1 d . . .
H8 H 0.1594 0.8939 0.7170 0.144 Uiso 1 1 calc R . .
C9 C 0.0497(10) 1.0180(9) 0.7120(8) 0.172(6) Uani 1 1 d . . .
H9A H 0.0440 1.0755 0.7317 0.258 Uiso 1 1 calc R . .
H9B H -0.0333 0.9997 0.7258 0.258 Uiso 1 1 calc R . .
H9C H 0.0665 1.0236 0.6599 0.258 Uiso 1 1 calc R . .
C10 C 0.1460(11) 0.9218(9) 0.8151(7) 0.151(5) Uani 1 1 d . . .
H10A H 0.2136 0.8678 0.8242 0.226 Uiso 1 1 calc R . .
H10B H 0.0587 0.9096 0.8284 0.226 Uiso 1 1 calc R . .
H10C H 0.1556 0.9695 0.8433 0.226 Uiso 1 1 calc R . .
C11 C 0.5516(9) 0.9732(6) 0.8102(5) 0.091(3) Uani 1 1 d . . .
H11 H 0.5952 0.9088 0.8174 0.109 Uiso 1 1 calc R . .
C12 C 0.4607(12) 1.0065(9) 0.8792(5) 0.152(5) Uani 1 1 d . . .
H12A H 0.4070 1.0662 0.8692 0.228 Uiso 1 1 calc R . .
H12B H 0.5148 1.0086 0.9169 0.228 Uiso 1 1 calc R . .
H12C H 0.4031 0.9656 0.8947 0.228 Uiso 1 1 calc R . .
C13 C 0.6540(11) 1.0273(8) 0.7926(7) 0.152(5) Uani 1 1 d . . .
H13A H 0.6998 1.0146 0.7448 0.228 Uiso 1 1 calc R . .
H13B H 0.7176 1.0117 0.8276 0.228 Uiso 1 1 calc R . .
H13C H 0.6114 1.0908 0.7941 0.228 Uiso 1 1 calc R . .
C14 C 0.5742(6) 0.4992(4) 0.8805(3) 0.0408(14) Uani 1 1 d . . .
H14A H 0.6653 0.5063 0.8794 0.049 Uiso 1 1 calc R . .
H14B H 0.5580 0.4569 0.9209 0.049 Uiso 1 1 calc R . .
C15 C 0.5236(8) 0.7469(5) 0.9471(4) 0.067(2) Uani 1 1 d . . .
H15 H 0.4939 0.7791 0.9021 0.081 Uiso 1 1 calc R . .
C16 C 0.6576(9) 0.7621(6) 0.9568(5) 0.102(3) Uani 1 1 d . . .
H16A H 0.6888 0.7280 0.9995 0.153 Uiso 1 1 calc R . .
H16B H 0.6499 0.8256 0.9620 0.153 Uiso 1 1 calc R . .
H16C H 0.7204 0.7425 0.9150 0.153 Uiso 1 1 calc R . .
C17 C 0.4197(11) 0.7775(7) 1.0100(6) 0.132(4) Uani 1 1 d . . .
H17A H 0.3383 0.7604 1.0040 0.199 Uiso 1 1 calc R . .
H17B H 0.4024 0.8424 1.0117 0.199 Uiso 1 1 calc R . .
H17C H 0.4518 0.7494 1.0545 0.199 Uiso 1 1 calc R . .
C18 C 0.2085(6) 0.5834(5) 0.9315(3) 0.0588(19) Uani 1 1 d . . .
H18 H 0.2077 0.5916 0.8786 0.071 Uiso 1 1 calc R . .
C19 C 0.1035(8) 0.6555(7) 0.9670(5) 0.097(3) Uani 1 1 d . . .
H19A H 0.1009 0.6458 1.0189 0.146 Uiso 1 1 calc R . .
H19B H 0.0180 0.6542 0.9529 0.146 Uiso 1 1 calc R . .
H19C H 0.1232 0.7136 0.9524 0.146 Uiso 1 1 calc R . .
C20 C 0.1911(7) 0.4905(6) 0.9563(4) 0.075(2) Uani 1 1 d . . .
H20A H 0.2646 0.4460 0.9338 0.113 Uiso 1 1 calc R . .
H20B H 0.1083 0.4826 0.9428 0.113 Uiso 1 1 calc R . .
H20C H 0.1894 0.4829 1.0083 0.113 Uiso 1 1 calc R . .
C21 C 0.7929(6) 0.3415(5) 0.7469(4) 0.0559(17) Uani 1 1 d . . .
H21 H 0.8011 0.3959 0.7158 0.067 Uiso 1 1 calc R . .
C22 C 0.9005(8) 0.3193(7) 0.7932(5) 0.105(3) Uani 1 1 d . . .
H22A H 0.8979 0.3709 0.8204 0.158 Uiso 1 1 calc R . .
H22B H 0.9855 0.3035 0.7636 0.158 Uiso 1 1 calc R . .
H22C H 0.8891 0.2688 0.8263 0.158 Uiso 1 1 calc R . .
C23 C 0.7934(8) 0.2676(6) 0.7011(4) 0.079(2) Uani 1 1 d . . .
H23A H 0.7742 0.2166 0.7312 0.119 Uiso 1 1 calc R . .
H23B H 0.8801 0.2498 0.6735 0.119 Uiso 1 1 calc R . .
H23C H 0.7263 0.2878 0.6684 0.119 Uiso 1 1 calc R . .
C24 C 0.3709(6) 0.3796(5) 0.7607(3) 0.0514(16) Uani 1 1 d . . .
H24 H 0.4405 0.3638 0.7194 0.062 Uiso 1 1 calc R . .
C25 C 0.2506(7) 0.4431(6) 0.7346(4) 0.073(2) Uani 1 1 d . . .
H25A H 0.1846 0.4615 0.7754 0.110 Uiso 1 1 calc R . .
H25B H 0.2136 0.4132 0.7016 0.110 Uiso 1 1 calc R . .
H25C H 0.2761 0.4957 0.7100 0.110 Uiso 1 1 calc R . .
C26 C 0.3431(10) 0.2947(6) 0.7999(5) 0.101(3) Uani 1 1 d . . .
H26A H 0.4247 0.2575 0.8154 0.152 Uiso 1 1 calc R . .
H26B H 0.3087 0.2618 0.7678 0.152 Uiso 1 1 calc R . .
H26C H 0.2780 0.3102 0.8416 0.152 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
Dy1 O14 2.343(3) . ?
Dy1 O10 2.347(4) . ?
Dy1 O16 2.348(3) . ?
Dy1 O1 2.363(3) . ?
Dy1 O13 2.370(3) . ?
Dy1 O4 2.390(4) . ?
Dy1 O7 2.402(3) . ?
Dy1 O15 2.421(3) . ?
O1 P1 1.473(4) . ?
O2 C2 1.479(7) . ?
O2 P1 1.552(4) . ?
O3 C5 1.474(7) . ?
O3 P1 1.554(4) . ?
O4 P2 1.468(4) . ?
O5 C8 1.378(11) . ?
O5 P2 1.531(5) . ?
O6 C11 1.339(9) . ?
O6 P2 1.539(6) . ?
O7 P3 1.478(4) . ?
O8 C15 1.440(8) . ?
O8 P3 1.551(4) . ?
O9 C18 1.479(7) . ?
O9 P3 1.544(4) . ?
O10 P4 1.473(4) . ?
O11 C21 1.472(7) . ?
O11 P4 1.549(4) . ?
O12 C24 1.485(7) . ?
O12 P4 1.553(4) . ?
O13 H13F 0.8443 . ?
O13 H13G 0.8443 . ?
O14 H14E 0.8482 . ?
O14 H14F 0.8451 . ?
O15 H15C 0.8436 . ?
O15 H15D 0.8461 . ?
O16 H16F 0.8457 . ?
O16 H16G 0.8477 . ?
O17 H17F 0.8452 . ?
O17 H17G 0.8462 . ?
O18 H18C 0.8447 . ?
O18 H18D 0.8476 . ?
O19 H19F 0.8454 . ?
O19 H19G 0.8443 . ?
O20 H20F 0.8458 . ?
O20 H20G 0.8468 . ?
O21 H21C 0.8444 . ?
O21 H21D 0.8480 . ?
O22 H22F 0.8466 . ?
O22 H22G 0.8449 . ?
P1 C1 1.778(6) . ?
P2 C1 1.774(6) . ?
P3 C14 1.784(6) . ?
P4 C14 1.773(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.482(10) . ?
C2 C4 1.491(10) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C7 1.483(9) . ?
C5 C6 1.491(8) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C10 1.403(13) . ?
C8 C9 1.484(13) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C13 1.475(12) . ?
C11 C12 1.528(12) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.493(10) . ?
C15 C17 1.498(11) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.473(10) . ?
C18 C20 1.491(10) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.455(10) . ?
C21 C23 1.462(10) . ?
C21 H21 0.9800 . ?
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 1.489(9) . ?
C24 C26 1.495(10) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
O14 Dy1 O10 102.70(13) . . ?
O14 Dy1 O16 144.73(13) . . ?
O10 Dy1 O16 79.00(13) . . ?
O14 Dy1 O1 84.15(13) . . ?
O10 Dy1 O1 138.80(12) . . ?
O16 Dy1 O1 73.35(13) . . ?
O14 Dy1 O13 143.44(13) . . ?
O10 Dy1 O13 85.92(13) . . ?
O16 Dy1 O13 71.55(13) . . ?
O1 Dy1 O13 112.63(13) . . ?
O14 Dy1 O4 82.96(14) . . ?
O10 Dy1 O4 146.52(13) . . ?
O16 Dy1 O4 115.23(14) . . ?
O1 Dy1 O4 74.19(12) . . ?
O13 Dy1 O4 71.82(14) . . ?
O14 Dy1 O7 72.71(12) . . ?
O10 Dy1 O7 74.24(12) . . ?
O16 Dy1 O7 138.81(12) . . ?
O1 Dy1 O7 144.26(13) . . ?
O13 Dy1 O7 75.80(12) . . ?
O4 Dy1 O7 76.20(13) . . ?
O14 Dy1 O15 72.07(13) . . ?
O10 Dy1 O15 72.67(12) . . ?
O16 Dy1 O15 75.06(12) . . ?
O1 Dy1 O15 71.09(12) . . ?
O13 Dy1 O15 143.14(13) . . ?
O4 Dy1 O15 138.73(13) . . ?
O7 Dy1 O15 123.88(12) . . ?
P1 O1 Dy1 145.2(2) . . ?
C2 O2 P1 120.9(4) . . ?
C5 O3 P1 125.9(3) . . ?
P2 O4 Dy1 143.7(2) . . ?
C8 O5 P2 131.9(6) . . ?
C11 O6 P2 134.4(6) . . ?
P3 O7 Dy1 141.1(2) . . ?
C15 O8 P3 125.0(4) . . ?
C18 O9 P3 126.3(4) . . ?
P4 O10 Dy1 140.2(2) . . ?
C21 O11 P4 126.3(4) . . ?
C24 O12 P4 121.8(4) . . ?
Dy1 O13 H13F 130.2 . . ?
Dy1 O13 H13G 111.7 . . ?
H13F O13 H13G 108.1 . . ?
Dy1 O14 H14E 122.8 . . ?
Dy1 O14 H14F 129.1 . . ?
H14E O14 H14F 107.8 . . ?
Dy1 O15 H15C 121.0 . . ?
Dy1 O15 H15D 124.4 . . ?
H15C O15 H15D 107.6 . . ?
Dy1 O16 H16F 119.8 . . ?
Dy1 O16 H16G 124.6 . . ?
H16F O16 H16G 108.3 . . ?
H17F O17 H17G 108.2 . . ?
H18C O18 H18D 109.0 . . ?
H19F O19 H19G 107.8 . . ?
H20F O20 H20G 108.2 . . ?
H21C O21 H21D 108.6 . . ?
H22F O22 H22G 108.3 . . ?
O1 P1 O2 115.2(2) . . ?
O1 P1 O3 114.3(2) . . ?
O2 P1 O3 104.1(2) . . ?
O1 P1 C1 112.0(2) . . ?
O2 P1 C1 102.6(2) . . ?
O3 P1 C1 107.5(2) . . ?
O4 P2 O5 116.3(3) . . ?
O4 P2 O6 116.7(3) . . ?
O5 P2 O6 101.0(3) . . ?
O4 P2 C1 111.5(3) . . ?
O5 P2 C1 104.7(3) . . ?
O6 P2 C1 105.2(3) . . ?
O7 P3 O9 113.9(2) . . ?
O7 P3 O8 116.1(2) . . ?
O9 P3 O8 103.6(2) . . ?
O7 P3 C14 112.4(2) . . ?
O9 P3 C14 108.9(3) . . ?
O8 P3 C14 100.9(2) . . ?
O10 P4 O11 113.8(2) . . ?
O10 P4 O12 115.2(2) . . ?
O11 P4 O12 104.3(2) . . ?
O10 P4 C14 111.6(2) . . ?
O11 P4 C14 108.0(3) . . ?
O12 P4 C14 103.1(2) . . ?
P2 C1 P1 113.4(3) . . ?
P2 C1 H1A 108.9 . . ?
P1 C1 H1A 108.9 . . ?
P2 C1 H1B 108.9 . . ?
P1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
O2 C2 C3 105.2(6) . . ?
O2 C2 C4 107.7(5) . . ?
C3 C2 C4 113.2(6) . . ?
O2 C2 H2 110.2 . . ?
C3 C2 H2 110.2 . . ?
C4 C2 H2 110.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C7 108.4(5) . . ?
O3 C5 C6 106.3(5) . . ?
C7 C5 C6 113.7(6) . . ?
O3 C5 H5 109.4 . . ?
C7 C5 H5 109.4 . . ?
C6 C5 H5 109.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O5 C8 C10 120.0(10) . . ?
O5 C8 C9 107.1(9) . . ?
C10 C8 C9 118.0(10) . . ?
O5 C8 H8 103.0 . . ?
C10 C8 H8 103.0 . . ?
C9 C8 H8 103.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 C13 109.8(9) . . ?
O6 C11 C12 107.6(9) . . ?
C13 C11 C12 109.6(8) . . ?
O6 C11 H11 109.9 . . ?
C13 C11 H11 109.9 . . ?
C12 C11 H11 109.9 . . ?
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 . . ?
P4 C14 P3 113.5(3) . . ?
P4 C14 H14A 108.9 . . ?
P3 C14 H14A 108.9 . . ?
P4 C14 H14B 108.9 . . ?
P3 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
O8 C15 C16 106.9(6) . . ?
O8 C15 C17 108.9(7) . . ?
C16 C15 C17 112.4(7) . . ?
O8 C15 H15 109.5 . . ?
C16 C15 H15 109.5 . . ?
C17 C15 H15 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 O9 107.9(6) . . ?
C19 C18 C20 112.7(6) . . ?
O9 C18 C20 108.2(5) . . ?
C19 C18 H18 109.3 . . ?
O9 C18 H18 109.3 . . ?
C20 C18 H18 109.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 113.0(7) . . ?
C22 C21 O11 109.6(6) . . ?
C23 C21 O11 106.6(5) . . ?
C22 C21 H21 109.2 . . ?
C23 C21 H21 109.2 . . ?
O11 C21 H21 109.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O12 C24 C25 107.4(5) . . ?
O12 C24 C26 106.5(5) . . ?
C25 C24 C26 114.2(6) . . ?
O12 C24 H24 109.6 . . ?
C25 C24 H24 109.6 . . ?
C26 C24 H24 109.6 . . ?
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 . . ?

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
O14 Dy1 O1 P1 96.8(4) . . . . ?
O10 Dy1 O1 P1 -160.6(3) . . . . ?
O16 Dy1 O1 P1 -110.6(4) . . . . ?
O13 Dy1 O1 P1 -49.5(4) . . . . ?
O4 Dy1 O1 P1 12.5(4) . . . . ?
O7 Dy1 O1 P1 47.6(5) . . . . ?
O15 Dy1 O1 P1 169.8(4) . . . . ?
O14 Dy1 O4 P2 -90.2(4) . . . . ?
O10 Dy1 O4 P2 167.4(3) . . . . ?
O16 Dy1 O4 P2 58.2(5) . . . . ?
O1 Dy1 O4 P2 -4.3(4) . . . . ?
O13 Dy1 O4 P2 116.6(4) . . . . ?
O7 Dy1 O4 P2 -164.0(5) . . . . ?
O15 Dy1 O4 P2 -37.8(5) . . . . ?
O14 Dy1 O7 P3 146.5(4) . . . . ?
O10 Dy1 O7 P3 37.4(3) . . . . ?
O16 Dy1 O7 P3 -14.0(5) . . . . ?
O1 Dy1 O7 P3 -161.5(3) . . . . ?
O13 Dy1 O7 P3 -52.4(4) . . . . ?
O4 Dy1 O7 P3 -126.7(4) . . . . ?
O15 Dy1 O7 P3 93.1(4) . . . . ?
O14 Dy1 O10 P4 -63.3(4) . . . . ?
O16 Dy1 O10 P4 152.7(4) . . . . ?
O1 Dy1 O10 P4 -159.0(3) . . . . ?
O13 Dy1 O10 P4 80.7(3) . . . . ?
O4 Dy1 O10 P4 33.1(5) . . . . ?
O7 Dy1 O10 P4 4.3(3) . . . . ?
O15 Dy1 O10 P4 -129.7(4) . . . . ?
Dy1 O1 P1 O2 -106.2(4) . . . . ?
Dy1 O1 P1 O3 133.2(4) . . . . ?
Dy1 O1 P1 C1 10.6(5) . . . . ?
C2 O2 P1 O1 -50.1(5) . . . . ?
C2 O2 P1 O3 75.9(5) . . . . ?
C2 O2 P1 C1 -172.1(4) . . . . ?
C5 O3 P1 O1 -22.2(5) . . . . ?
C5 O3 P1 O2 -148.7(4) . . . . ?
C5 O3 P1 C1 102.8(5) . . . . ?
Dy1 O4 P2 O5 96.1(5) . . . . ?
Dy1 O4 P2 O6 -144.7(4) . . . . ?
Dy1 O4 P2 C1 -23.8(5) . . . . ?
C8 O5 P2 O4 16.6(10) . . . . ?
C8 O5 P2 O6 -110.8(9) . . . . ?
C8 O5 P2 C1 140.1(9) . . . . ?
C11 O6 P2 O4 10.6(10) . . . . ?
C11 O6 P2 O5 137.7(9) . . . . ?
C11 O6 P2 C1 -113.6(9) . . . . ?
Dy1 O7 P3 O9 -150.8(3) . . . . ?
Dy1 O7 P3 O8 88.9(4) . . . . ?
Dy1 O7 P3 C14 -26.5(4) . . . . ?
C18 O9 P3 O7 29.5(6) . . . . ?
C18 O9 P3 O8 156.5(5) . . . . ?
C18 O9 P3 C14 -96.8(6) . . . . ?
C15 O8 P3 O7 34.1(6) . . . . ?
C15 O8 P3 O9 -91.5(5) . . . . ?
C15 O8 P3 C14 155.8(5) . . . . ?
Dy1 O10 P4 O11 -165.0(3) . . . . ?
Dy1 O10 P4 O12 74.7(4) . . . . ?
Dy1 O10 P4 C14 -42.4(4) . . . . ?
C21 O11 P4 O10 22.7(5) . . . . ?
C21 O11 P4 O12 149.0(5) . . . . ?
C21 O11 P4 C14 -101.8(5) . . . . ?
C24 O12 P4 O10 62.7(5) . . . . ?
C24 O12 P4 O11 -62.7(5) . . . . ?
C24 O12 P4 C14 -175.5(4) . . . . ?
O4 P2 C1 P1 50.0(4) . . . . ?
O5 P2 C1 P1 -76.5(4) . . . . ?
O6 P2 C1 P1 177.4(3) . . . . ?
O1 P1 C1 P2 -45.0(4) . . . . ?
O2 P1 C1 P2 79.1(3) . . . . ?
O3 P1 C1 P2 -171.4(3) . . . . ?
P1 O2 C2 C3 134.1(5) . . . . ?
P1 O2 C2 C4 -104.9(6) . . . . ?
P1 O3 C5 C7 -95.5(6) . . . . ?
P1 O3 C5 C6 141.9(5) . . . . ?
P2 O5 C8 C10 47.2(16) . . . . ?
P2 O5 C8 C9 -174.6(8) . . . . ?
P2 O6 C11 C13 130.9(9) . . . . ?
P2 O6 C11 C12 -109.9(10) . . . . ?
O10 P4 C14 P3 54.8(4) . . . . ?
O11 P4 C14 P3 -179.4(3) . . . . ?
O12 P4 C14 P3 -69.4(4) . . . . ?
O7 P3 C14 P4 -27.0(4) . . . . ?
O9 P3 C14 P4 100.1(3) . . . . ?
O8 P3 C14 P4 -151.3(3) . . . . ?
P3 O8 C15 C16 -148.1(5) . . . . ?
P3 O8 C15 C17 90.2(8) . . . . ?
P3 O9 C18 C19 -121.6(6) . . . . ?
P3 O9 C18 C20 116.2(6) . . . . ?
P4 O11 C21 C22 112.5(6) . . . . ?
P4 O11 C21 C23 -124.9(5) . . . . ?
P4 O12 C24 C25 -114.5(5) . . . . ?
P4 O12 C24 C26 122.8(6) . . . . ?

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 0.129 0.210 0.912 24 2 ' '
2 0.167 0.139 0.135 6 1 ' '
3 0.871 0.790 0.088 24 2 ' '
4 0.833 0.861 0.865 6 1 ' '
_platon_squeeze_details          ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_y2516
_database_code_depnum_ccdc_archive 'CCDC 708865'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H68 Ce Cl3 O16 P4'
_chemical_formula_weight         1007.15

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic

_symmetry_space_group_name_H-M   P-1


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

_cell_length_a                   11.978(3)
_cell_length_b                   13.572(3)
_cell_length_c                   16.458(4)
_cell_angle_alpha                97.679(2)
_cell_angle_beta                 109.5330(10)
_cell_angle_gamma                109.940(2)
_cell_volume                     2275.7(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1042
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5876
_exptl_absorpt_correction_T_max  0.7105
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18681
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.48
_reflns_number_total             9996
_reflns_number_gt                8758
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0386P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9996
_refine_ls_number_parameters     496
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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
Ce1 Ce 0.285367(16) 0.596629(14) 0.208871(11) 0.01145(6) Uani 1 1 d . . .
Cl1 Cl 0.44988(8) 0.62766(6) 0.39409(5) 0.01743(17) Uani 1 1 d . . .
Cl2 Cl 0.18272(8) 0.65461(7) -0.08475(5) 0.01850(17) Uani 1 1 d . . .
Cl3 Cl -0.06291(8) 0.70217(7) 0.11225(5) 0.01925(17) Uani 1 1 d . . .
P1 P 0.55881(8) 0.87549(7) 0.29918(6) 0.01362(17) Uani 1 1 d . . .
P2 P 0.35502(8) 0.85902(6) 0.36799(5) 0.01280(17) Uani 1 1 d . . .
P3 P 0.21633(8) 0.33390(7) 0.27514(6) 0.01300(17) Uani 1 1 d . . .
P4 P 0.45068(8) 0.39882(7) 0.23041(5) 0.01260(17) Uani 1 1 d . . .
O1 O 0.4860(2) 0.76188(17) 0.24060(14) 0.0172(5) Uani 1 1 d . . .
O2 O 0.5321(2) 0.96561(17) 0.25629(14) 0.0168(5) Uani 1 1 d . . .
O3 O 0.7101(2) 0.91336(17) 0.33535(15) 0.0175(5) Uani 1 1 d . . .
O4 O 0.2714(2) 0.75481(17) 0.29705(14) 0.0148(5) Uani 1 1 d . . .
O5 O 0.3401(2) 0.96260(17) 0.34538(15) 0.0162(5) Uani 1 1 d . . .
O6 O 0.3314(2) 0.85911(17) 0.45632(14) 0.0166(5) Uani 1 1 d . . .
O7 O 0.1921(2) 0.42702(17) 0.24841(14) 0.0143(5) Uani 1 1 d . . .
O8 O 0.1774(2) 0.30590(17) 0.35379(14) 0.0150(5) Uani 1 1 d . . .
O9 O 0.1389(2) 0.22336(17) 0.19890(14) 0.0145(5) Uani 1 1 d . . .
O10 O 0.4128(2) 0.48269(17) 0.19540(14) 0.0153(5) Uani 1 1 d . . .
O11 O 0.4100(2) 0.29444(17) 0.15401(14) 0.0151(5) Uani 1 1 d . . .
O12 O 0.5983(2) 0.43366(17) 0.28653(14) 0.0140(5) Uani 1 1 d . . .
O13 O 0.0630(2) 0.5614(2) 0.21307(16) 0.0191(5) Uani 1 1 d D . .
O14 O 0.1990(2) 0.70651(19) 0.11122(15) 0.0156(5) Uani 1 1 d D . .
O15 O 0.3438(3) 0.5884(2) 0.06955(18) 0.0231(5) Uani 1 1 d D . .
O16 O 0.1034(2) 0.4467(2) 0.06882(17) 0.0265(6) Uani 1 1 d D . .
C1 C 0.5655(3) 0.9907(3) 0.1805(2) 0.0198(7) Uani 1 1 d . . .
H1 H 0.6457 0.9793 0.1863 0.024 Uiso 1 1 calc R . .
C2 C 0.4554(4) 0.9143(3) 0.0938(3) 0.0400(11) Uani 1 1 d . . .
H2A H 0.4380 0.8387 0.0949 0.048 Uiso 1 1 calc R . .
H2B H 0.4791 0.9276 0.0435 0.048 Uiso 1 1 calc R . .
H2C H 0.3772 0.9270 0.0864 0.048 Uiso 1 1 calc R . .
C3 C 0.5946(4) 1.1095(3) 0.1902(3) 0.0331(10) Uani 1 1 d . . .
H3A H 0.5173 1.1218 0.1864 0.040 Uiso 1 1 calc R . .
H3B H 0.6192 1.1309 0.1419 0.040 Uiso 1 1 calc R . .
H3C H 0.6665 1.1533 0.2484 0.040 Uiso 1 1 calc R . .
C4 C 0.7701(3) 0.8385(3) 0.3213(2) 0.0176(7) Uani 1 1 d . . .
H4 H 0.7175 0.7649 0.3242 0.021 Uiso 1 1 calc R . .
C5 C 0.7748(4) 0.8295(3) 0.2301(2) 0.0272(8) Uani 1 1 d . . .
H5A H 0.6860 0.7968 0.1833 0.033 Uiso 1 1 calc R . .
H5B H 0.8201 0.7836 0.2218 0.033 Uiso 1 1 calc R . .
H5C H 0.8214 0.9024 0.2261 0.033 Uiso 1 1 calc R . .
C6 C 0.9021(3) 0.8862(3) 0.3973(3) 0.0310(9) Uani 1 1 d . . .
H6A H 0.9516 0.9600 0.3963 0.037 Uiso 1 1 calc R . .
H6B H 0.9483 0.8404 0.3908 0.037 Uiso 1 1 calc R . .
H6C H 0.8929 0.8894 0.4544 0.037 Uiso 1 1 calc R . .
C7 C 0.5245(3) 0.8949(3) 0.3964(2) 0.0149(7) Uani 1 1 d . . .
H7A H 0.5746 0.9723 0.4323 0.018 Uiso 1 1 calc R . .
H7B H 0.5532 0.8497 0.4341 0.018 Uiso 1 1 calc R . .
C8 C 0.2119(3) 0.9638(3) 0.2976(2) 0.0192(7) Uani 1 1 d . . .
H8 H 0.1412 0.8906 0.2849 0.023 Uiso 1 1 calc R . .
C9 C 0.1999(4) 1.0483(3) 0.3589(2) 0.0243(8) Uani 1 1 d . . .
H9A H 0.2050 1.0285 0.4147 0.029 Uiso 1 1 calc R . .
H9B H 0.1161 1.0521 0.3294 0.029 Uiso 1 1 calc R . .
H9C H 0.2707 1.1196 0.3726 0.029 Uiso 1 1 calc R . .
C10 C 0.2100(4) 0.9878(3) 0.2100(2) 0.0302(9) Uani 1 1 d . . .
H10A H 0.2780 1.0603 0.2227 0.036 Uiso 1 1 calc R . .
H10B H 0.1249 0.9860 0.1746 0.036 Uiso 1 1 calc R . .
H10C H 0.2257 0.9327 0.1762 0.036 Uiso 1 1 calc R . .
C11 C 0.2853(3) 0.7596(3) 0.4850(2) 0.0179(7) Uani 1 1 d . . .
H11 H 0.2680 0.6947 0.4382 0.021 Uiso 1 1 calc R . .
C12 C 0.1602(4) 0.7495(3) 0.4918(3) 0.0365(10) Uani 1 1 d . . .
H12A H 0.1752 0.8160 0.5336 0.044 Uiso 1 1 calc R . .
H12B H 0.1282 0.6865 0.5137 0.044 Uiso 1 1 calc R . .
H12C H 0.0954 0.7395 0.4324 0.044 Uiso 1 1 calc R . .
C13 C 0.3915(4) 0.7715(3) 0.5712(2) 0.0278(8) Uani 1 1 d . . .
H13A H 0.4700 0.7795 0.5613 0.033 Uiso 1 1 calc R . .
H13B H 0.3635 0.7066 0.5919 0.033 Uiso 1 1 calc R . .
H13C H 0.4103 0.8363 0.6167 0.033 Uiso 1 1 calc R . .
C14 C 0.2176(3) 0.3900(3) 0.4373(2) 0.0212(8) Uani 1 1 d . . .
H14 H 0.3086 0.4444 0.4549 0.025 Uiso 1 1 calc R . .
C15 C 0.1276(4) 0.4471(3) 0.4223(3) 0.0301(9) Uani 1 1 d . . .
H15A H 0.1341 0.4845 0.3760 0.036 Uiso 1 1 calc R . .
H15B H 0.1521 0.5006 0.4784 0.036 Uiso 1 1 calc R . .
H15C H 0.0379 0.3934 0.4026 0.036 Uiso 1 1 calc R . .
C16 C 0.2140(4) 0.3298(3) 0.5073(2) 0.0268(8) Uani 1 1 d . . .
H16A H 0.1248 0.2766 0.4902 0.032 Uiso 1 1 calc R . .
H16B H 0.2436 0.3819 0.5654 0.032 Uiso 1 1 calc R . .
H16C H 0.2713 0.2917 0.5121 0.032 Uiso 1 1 calc R . .
C17 C -0.0021(3) 0.1900(3) 0.1459(2) 0.0185(7) Uani 1 1 d . . .
H17 H -0.0216 0.2560 0.1503 0.022 Uiso 1 1 calc R . .
C18 C -0.0793(3) 0.1111(3) 0.1837(3) 0.0304(9) Uani 1 1 d . . .
H18A H -0.0604 0.0462 0.1795 0.036 Uiso 1 1 calc R . .
H18B H -0.1724 0.0895 0.1493 0.036 Uiso 1 1 calc R . .
H18C H -0.0552 0.1462 0.2467 0.036 Uiso 1 1 calc R . .
C19 C -0.0299(3) 0.1418(3) 0.0501(2) 0.0231(8) Uani 1 1 d . . .
H19A H 0.0232 0.1964 0.0294 0.028 Uiso 1 1 calc R . .
H19B H -0.1222 0.1194 0.0126 0.028 Uiso 1 1 calc R . .
H19C H -0.0088 0.0781 0.0458 0.028 Uiso 1 1 calc R . .
C20 C 0.3830(3) 0.3546(2) 0.3075(2) 0.0138(6) Uani 1 1 d . . .
H20A H 0.4357 0.4096 0.3668 0.017 Uiso 1 1 calc R . .
H20B H 0.3900 0.2854 0.3146 0.017 Uiso 1 1 calc R . .
C21 C 0.3289(3) 0.2773(3) 0.0591(2) 0.0176(7) Uani 1 1 d . . .
H21 H 0.2604 0.3049 0.0555 0.021 Uiso 1 1 calc R . .
C22 C 0.2656(4) 0.1560(3) 0.0166(2) 0.0245(8) Uani 1 1 d . . .
H22A H 0.3322 0.1298 0.0164 0.029 Uiso 1 1 calc R . .
H22B H 0.2033 0.1396 -0.0453 0.029 Uiso 1 1 calc R . .
H22C H 0.2199 0.1197 0.0510 0.029 Uiso 1 1 calc R . .
C23 C 0.4140(4) 0.3395(3) 0.0164(2) 0.0243(8) Uani 1 1 d . . .
H23A H 0.4621 0.4162 0.0520 0.029 Uiso 1 1 calc R . .
H23B H 0.3594 0.3349 -0.0448 0.029 Uiso 1 1 calc R . .
H23C H 0.4755 0.3077 0.0145 0.029 Uiso 1 1 calc R . .
C24 C 0.6930(3) 0.4470(3) 0.2439(2) 0.0161(7) Uani 1 1 d . . .
H24 H 0.6514 0.3887 0.1857 0.019 Uiso 1 1 calc R . .
C25 C 0.8065(3) 0.4325(3) 0.3080(2) 0.0203(7) Uani 1 1 d . . .
H25A H 0.8464 0.4888 0.3654 0.024 Uiso 1 1 calc R . .
H25B H 0.8709 0.4391 0.2825 0.024 Uiso 1 1 calc R . .
H25C H 0.7758 0.3602 0.3178 0.024 Uiso 1 1 calc R . .
C26 C 0.7308(3) 0.5567(3) 0.2265(2) 0.0240(8) Uani 1 1 d . . .
H26A H 0.6525 0.5641 0.1892 0.029 Uiso 1 1 calc R . .
H26B H 0.7886 0.5639 0.1952 0.029 Uiso 1 1 calc R . .
H26C H 0.7759 0.6140 0.2837 0.029 Uiso 1 1 calc R . .
H03A H 0.034(3) 0.603(2) 0.191(2) 0.032(12) Uiso 1 1 d D . .
H03B H 0.007(3) 0.4985(11) 0.188(3) 0.061(16) Uiso 1 1 d D . .
H04A H 0.188(4) 0.697(3) 0.0583(10) 0.032(12) Uiso 1 1 d D . .
H04B H 0.143(3) 0.726(4) 0.115(3) 0.065(17) Uiso 1 1 d D . .
H05A H 0.298(4) 0.595(4) 0.0216(17) 0.063(17) Uiso 1 1 d D . .
H05B H 0.340(5) 0.5258(18) 0.058(3) 0.069 Uiso 1 1 d D . .
H06A H 0.102(4) 0.416(3) 0.0214(16) 0.052 Uiso 1 1 d D . .
H06B H 0.023(4) 0.412(3) 0.064(3) 0.052 Uiso 1 1 d 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
Ce1 O7 2.470(2) . ?
Ce1 O1 2.500(2) . ?
Ce1 O4 2.514(2) . ?
Ce1 O14 2.541(2) . ?
Ce1 O10 2.552(2) . ?
Ce1 O16 2.563(2) . ?
Ce1 O13 2.568(2) . ?
Ce1 O15 2.611(3) . ?
Ce1 Cl1 2.9029(10) . ?
P1 O1 1.480(2) . ?
P1 O2 1.563(2) . ?
P1 O3 1.570(2) . ?
P1 C7 1.789(3) . ?
P2 O4 1.476(2) . ?
P2 O5 1.554(2) . ?
P2 O6 1.571(2) . ?
P2 C7 1.790(3) . ?
P3 O7 1.479(2) . ?
P3 O8 1.566(2) . ?
P3 O9 1.567(2) . ?
P3 C20 1.793(3) . ?
P4 O10 1.479(2) . ?
P4 O12 1.557(2) . ?
P4 O11 1.571(2) . ?
P4 C20 1.785(3) . ?
O2 C1 1.479(4) . ?
O3 C4 1.466(4) . ?
O5 C8 1.480(4) . ?
O6 C11 1.479(4) . ?
O8 C14 1.479(4) . ?
O9 C17 1.485(4) . ?
O11 C21 1.474(4) . ?
O12 C24 1.495(3) . ?
O13 H03A 0.825(10) . ?
O13 H03B 0.823(10) . ?
O14 H04A 0.820(10) . ?
O14 H04B 0.817(10) . ?
O15 H05A 0.831(10) . ?
O15 H05B 0.826(10) . ?
O16 H06A 0.826(10) . ?
O16 H06B 0.89(3) . ?
C1 C3 1.502(4) . ?
C1 C2 1.504(5) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.499(5) . ?
C4 C5 1.511(5) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.502(4) . ?
C8 C10 1.513(5) . ?
C8 H8 1.0000 . ?
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 C13 1.499(5) . ?
C11 C12 1.501(5) . ?
C11 H11 1.0000 . ?
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 C16 1.502(5) . ?
C14 C15 1.507(5) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.499(4) . ?
C17 C18 1.508(5) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.504(4) . ?
C21 C23 1.514(4) . ?
C21 H21 1.0000 . ?
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 C26 1.499(4) . ?
C24 C25 1.510(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Ce1 O1 146.14(7) . . ?
O7 Ce1 O4 111.60(7) . . ?
O1 Ce1 O4 73.20(7) . . ?
O7 Ce1 O14 136.68(7) . . ?
O1 Ce1 O14 76.92(7) . . ?
O4 Ce1 O14 67.27(7) . . ?
O7 Ce1 O10 71.78(7) . . ?
O1 Ce1 O10 87.57(7) . . ?
O4 Ce1 O10 148.89(7) . . ?
O14 Ce1 O10 132.65(7) . . ?
O7 Ce1 O16 69.52(8) . . ?
O1 Ce1 O16 135.97(8) . . ?
O4 Ce1 O16 127.10(8) . . ?
O14 Ce1 O16 77.88(8) . . ?
O10 Ce1 O16 83.68(8) . . ?
O7 Ce1 O13 66.63(7) . . ?
O1 Ce1 O13 135.61(7) . . ?
O4 Ce1 O13 64.17(7) . . ?
O14 Ce1 O13 75.87(8) . . ?
O10 Ce1 O13 136.20(7) . . ?
O16 Ce1 O13 69.68(8) . . ?
O7 Ce1 O15 119.88(7) . . ?
O1 Ce1 O15 70.25(8) . . ?
O4 Ce1 O15 127.47(7) . . ?
O14 Ce1 O15 68.65(8) . . ?
O10 Ce1 O15 64.00(7) . . ?
O16 Ce1 O15 67.13(8) . . ?
O13 Ce1 O15 128.36(8) . . ?
O7 Ce1 Cl1 72.71(5) . . ?
O1 Ce1 Cl1 76.59(5) . . ?
O4 Ce1 Cl1 75.41(5) . . ?
O14 Ce1 Cl1 138.99(6) . . ?
O10 Ce1 Cl1 76.47(5) . . ?
O16 Ce1 Cl1 141.21(6) . . ?
O13 Ce1 Cl1 102.99(6) . . ?
O15 Ce1 Cl1 128.43(6) . . ?
O1 P1 O2 116.38(13) . . ?
O1 P1 O3 112.63(13) . . ?
O2 P1 O3 104.85(13) . . ?
O1 P1 C7 112.91(14) . . ?
O2 P1 C7 103.19(13) . . ?
O3 P1 C7 105.84(14) . . ?
O4 P2 O5 116.59(13) . . ?
O4 P2 O6 112.84(12) . . ?
O5 P2 O6 103.61(12) . . ?
O4 P2 C7 112.47(14) . . ?
O5 P2 C7 102.02(14) . . ?
O6 P2 C7 108.33(14) . . ?
O7 P3 O8 113.82(12) . . ?
O7 P3 O9 114.41(12) . . ?
O8 P3 O9 103.63(12) . . ?
O7 P3 C20 112.59(14) . . ?
O8 P3 C20 107.55(13) . . ?
O9 P3 C20 103.93(13) . . ?
O10 P4 O12 116.66(13) . . ?
O10 P4 O11 112.78(12) . . ?
O12 P4 O11 104.47(12) . . ?
O10 P4 C20 112.90(13) . . ?
O12 P4 C20 101.59(13) . . ?
O11 P4 C20 107.37(13) . . ?
P1 O1 Ce1 139.24(13) . . ?
C1 O2 P1 122.34(19) . . ?
C4 O3 P1 122.5(2) . . ?
P2 O4 Ce1 140.94(13) . . ?
C8 O5 P2 122.6(2) . . ?
C11 O6 P2 123.60(19) . . ?
P3 O7 Ce1 144.22(13) . . ?
C14 O8 P3 122.49(19) . . ?
C17 O9 P3 118.31(19) . . ?
P4 O10 Ce1 142.20(12) . . ?
C21 O11 P4 122.98(19) . . ?
C24 O12 P4 122.09(19) . . ?
Ce1 O13 H03A 111(3) . . ?
Ce1 O13 H03B 115(3) . . ?
H03A O13 H03B 108.3(17) . . ?
Ce1 O14 H04A 123(3) . . ?
Ce1 O14 H04B 123(3) . . ?
H04A O14 H04B 105(4) . . ?
Ce1 O15 H05A 122(3) . . ?
Ce1 O15 H05B 101(3) . . ?
H05A O15 H05B 106(4) . . ?
Ce1 O16 H06A 133(3) . . ?
Ce1 O16 H06B 124(3) . . ?
H06A O16 H06B 104(3) . . ?
O2 C1 C3 106.1(3) . . ?
O2 C1 C2 109.1(3) . . ?
C3 C1 C2 114.7(3) . . ?
O2 C1 H1 108.9 . . ?
C3 C1 H1 108.9 . . ?
C2 C1 H1 108.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 C6 105.6(3) . . ?
O3 C4 C5 108.9(3) . . ?
C6 C4 C5 113.2(3) . . ?
O3 C4 H4 109.7 . . ?
C6 C4 H4 109.7 . . ?
C5 C4 H4 109.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P1 C7 P2 112.26(17) . . ?
P1 C7 H7A 109.2 . . ?
P2 C7 H7A 109.2 . . ?
P1 C7 H7B 109.2 . . ?
P2 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
O5 C8 C9 106.9(3) . . ?
O5 C8 C10 106.5(3) . . ?
C9 C8 C10 114.3(3) . . ?
O5 C8 H8 109.7 . . ?
C9 C8 H8 109.7 . . ?
C10 C8 H8 109.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 C13 107.6(3) . . ?
O6 C11 C12 106.6(3) . . ?
C13 C11 C12 114.7(3) . . ?
O6 C11 H11 109.2 . . ?
C13 C11 H11 109.2 . . ?
C12 C11 H11 109.2 . . ?
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 . . ?
O8 C14 C16 105.4(3) . . ?
O8 C14 C15 109.6(3) . . ?
C16 C14 C15 113.3(3) . . ?
O8 C14 H14 109.5 . . ?
C16 C14 H14 109.5 . . ?
C15 C14 H14 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O9 C17 C19 106.9(3) . . ?
O9 C17 C18 109.2(3) . . ?
C19 C17 C18 113.1(3) . . ?
O9 C17 H17 109.2 . . ?
C19 C17 H17 109.2 . . ?
C18 C17 H17 109.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P4 C20 P3 114.58(17) . . ?
P4 C20 H20A 108.6 . . ?
P3 C20 H20A 108.6 . . ?
P4 C20 H20B 108.6 . . ?
P3 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
O11 C21 C22 106.2(3) . . ?
O11 C21 C23 109.1(3) . . ?
C22 C21 C23 113.2(3) . . ?
O11 C21 H21 109.4 . . ?
C22 C21 H21 109.4 . . ?
C23 C21 H21 109.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O12 C24 C26 109.3(3) . . ?
O12 C24 C25 106.3(2) . . ?
C26 C24 C25 113.1(3) . . ?
O12 C24 H24 109.4 . . ?
C26 C24 H24 109.4 . . ?
C25 C24 H24 109.4 . . ?
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 . . ?

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
O2 P1 O1 Ce1 -97.1(2) . . . . ?
O3 P1 O1 Ce1 141.81(18) . . . . ?
C7 P1 O1 Ce1 22.0(2) . . . . ?
O7 Ce1 O1 P1 -89.6(2) . . . . ?
O4 Ce1 O1 P1 14.26(19) . . . . ?
O14 Ce1 O1 P1 84.1(2) . . . . ?
O10 Ce1 O1 P1 -141.0(2) . . . . ?
O16 Ce1 O1 P1 140.72(18) . . . . ?
O13 Ce1 O1 P1 30.7(3) . . . . ?
O15 Ce1 O1 P1 155.9(2) . . . . ?
Cl1 Ce1 O1 P1 -64.29(19) . . . . ?
O1 P1 O2 C1 -64.5(3) . . . . ?
O3 P1 O2 C1 60.7(3) . . . . ?
C7 P1 O2 C1 171.3(2) . . . . ?
O1 P1 O3 C4 -7.4(3) . . . . ?
O2 P1 O3 C4 -134.9(2) . . . . ?
C7 P1 O3 C4 116.4(2) . . . . ?
O5 P2 O4 Ce1 124.99(18) . . . . ?
O6 P2 O4 Ce1 -115.26(19) . . . . ?
C7 P2 O4 Ce1 7.7(2) . . . . ?
O7 Ce1 O4 P2 111.82(19) . . . . ?
O1 Ce1 O4 P2 -32.61(19) . . . . ?
O14 Ce1 O4 P2 -115.1(2) . . . . ?
O10 Ce1 O4 P2 21.5(3) . . . . ?
O16 Ce1 O4 P2 -168.11(18) . . . . ?
O13 Ce1 O4 P2 160.1(2) . . . . ?
O15 Ce1 O4 P2 -80.1(2) . . . . ?
Cl1 Ce1 O4 P2 47.50(19) . . . . ?
O4 P2 O5 C8 42.3(3) . . . . ?
O6 P2 O5 C8 -82.2(2) . . . . ?
C7 P2 O5 C8 165.3(2) . . . . ?
O4 P2 O6 C11 28.3(3) . . . . ?
O5 P2 O6 C11 155.3(2) . . . . ?
C7 P2 O6 C11 -96.9(3) . . . . ?
O8 P3 O7 Ce1 135.5(2) . . . . ?
O9 P3 O7 Ce1 -105.6(2) . . . . ?
C20 P3 O7 Ce1 12.8(3) . . . . ?
O1 Ce1 O7 P3 -38.0(3) . . . . ?
O4 Ce1 O7 P3 -129.8(2) . . . . ?
O14 Ce1 O7 P3 150.89(19) . . . . ?
O10 Ce1 O7 P3 17.2(2) . . . . ?
O16 Ce1 O7 P3 107.2(2) . . . . ?
O13 Ce1 O7 P3 -176.8(2) . . . . ?
O15 Ce1 O7 P3 61.0(2) . . . . ?
Cl1 Ce1 O7 P3 -63.8(2) . . . . ?
O7 P3 O8 C14 -48.6(3) . . . . ?
O9 P3 O8 C14 -173.5(2) . . . . ?
C20 P3 O8 C14 76.8(3) . . . . ?
O7 P3 O9 C17 -46.9(3) . . . . ?
O8 P3 O9 C17 77.6(2) . . . . ?
C20 P3 O9 C17 -170.1(2) . . . . ?
O12 P4 O10 Ce1 -114.6(2) . . . . ?
O11 P4 O10 Ce1 124.50(19) . . . . ?
C20 P4 O10 Ce1 2.6(3) . . . . ?
O7 Ce1 O10 P4 -26.6(2) . . . . ?
O1 Ce1 O10 P4 126.1(2) . . . . ?
O4 Ce1 O10 P4 75.2(3) . . . . ?
O14 Ce1 O10 P4 -164.19(18) . . . . ?
O16 Ce1 O10 P4 -97.1(2) . . . . ?
O13 Ce1 O10 P4 -45.4(3) . . . . ?
O15 Ce1 O10 P4 -164.7(2) . . . . ?
Cl1 Ce1 O10 P4 49.3(2) . . . . ?
O10 P4 O11 C21 -7.0(3) . . . . ?
O12 P4 O11 C21 -134.7(2) . . . . ?
C20 P4 O11 C21 118.0(2) . . . . ?
O10 P4 O12 C24 -74.6(2) . . . . ?
O11 P4 O12 C24 50.6(2) . . . . ?
C20 P4 O12 C24 162.2(2) . . . . ?
P1 O2 C1 C3 -150.3(2) . . . . ?
P1 O2 C1 C2 85.7(3) . . . . ?
P1 O3 C4 C6 -153.9(2) . . . . ?
P1 O3 C4 C5 84.2(3) . . . . ?
O1 P1 C7 P2 -57.9(2) . . . . ?
O2 P1 C7 P2 68.57(19) . . . . ?
O3 P1 C7 P2 178.45(15) . . . . ?
O4 P2 C7 P1 44.9(2) . . . . ?
O5 P2 C7 P1 -80.83(18) . . . . ?
O6 P2 C7 P1 170.28(14) . . . . ?
P2 O5 C8 C9 120.2(3) . . . . ?
P2 O5 C8 C10 -117.2(3) . . . . ?
P2 O6 C11 C13 115.6(3) . . . . ?
P2 O6 C11 C12 -120.9(3) . . . . ?
P3 O8 C14 C16 -156.1(2) . . . . ?
P3 O8 C14 C15 81.6(3) . . . . ?
P3 O9 C17 C19 139.8(2) . . . . ?
P3 O9 C17 C18 -97.4(3) . . . . ?
O10 P4 C20 P3 42.1(2) . . . . ?
O12 P4 C20 P3 167.83(16) . . . . ?
O11 P4 C20 P3 -82.82(18) . . . . ?
O7 P3 C20 P4 -48.8(2) . . . . ?
O8 P3 C20 P4 -175.03(15) . . . . ?
O9 P3 C20 P4 75.51(19) . . . . ?
P4 O11 C21 C22 -156.2(2) . . . . ?
P4 O11 C21 C23 81.5(3) . . . . ?
P4 O12 C24 C26 81.5(3) . . . . ?
P4 O12 C24 C25 -156.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        7.50
_diffrn_measured_fraction_theta_full 0.937
_refine_diff_density_max         1.191
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.120
####################################################################### 
# 
# 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_110722f
_database_code_depnum_ccdc_archive 'CCDC 848977'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H132 Cl4 O31 P8 Pr2'
_chemical_formula_weight         1924.96

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.3732(14)
_cell_length_b                   15.0540(18)
_cell_length_c                   29.867(3)
_cell_angle_alpha                97.4780(10)
_cell_angle_beta                 94.5400(10)
_cell_angle_gamma                108.099(2)
_cell_volume                     5200.5(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7240
_cell_measurement_theta_min      2.541
_cell_measurement_theta_max      25.868

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1996
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_T_max  0.7053
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26047
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         25.02
_reflns_number_total             18018
_reflns_number_gt                11173
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0917P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18018
_refine_ls_number_parameters     1037
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1763
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
Pr1 Pr 0.76714(3) 0.00768(2) 0.585762(12) 0.03164(12) Uani 1 1 d . . .
Pr2 Pr 0.75133(5) 0.64749(4) 0.864088(18) 0.0776(2) Uani 1 1 d . . .
Cl1 Cl 0.86082(16) 0.03508(13) 0.68064(6) 0.0509(5) Uani 1 1 d . . .
Cl2 Cl 0.7030(3) 0.6762(2) 0.77325(10) 0.1137(10) Uani 1 1 d . A .
Cl3 Cl 0.05162(19) 0.17090(12) 0.50335(7) 0.0632(6) Uani 1 1 d . . .
Cl4 Cl 0.63760(19) 0.96807(16) 0.43078(8) 0.0732(6) Uani 1 1 d . . .
O1 O 0.6780(4) 0.1188(3) 0.62064(15) 0.0391(11) Uani 1 1 d . . .
O2 O 0.6311(4) 0.2002(3) 0.69259(17) 0.0552(14) Uani 1 1 d . . .
O3 O 0.6841(4) 0.2917(3) 0.63073(17) 0.0507(13) Uani 1 1 d . . .
O4 O 0.9113(4) 0.1698(3) 0.60177(14) 0.0400(11) Uani 1 1 d . . .
O5 O 0.9627(5) 0.3497(3) 0.61737(19) 0.0613(15) Uani 1 1 d . . .
O6 O 1.0692(4) 0.2708(4) 0.66270(19) 0.0664(15) Uani 1 1 d . . .
O7 O 0.8060(4) -0.1401(3) 0.59465(14) 0.0395(11) Uani 1 1 d . . .
O8 O 0.9112(5) -0.2159(4) 0.6445(2) 0.0682(16) Uani 1 1 d . . .
O9 O 0.7317(5) -0.3156(3) 0.59651(18) 0.0619(15) Uani 1 1 d . . .
O10 O 0.6114(4) -0.0940(3) 0.62425(15) 0.0435(11) Uani 1 1 d . . .
O11 O 0.4945(5) -0.2649(4) 0.62556(19) 0.0644(15) Uani 1 1 d . . .
O12 O 0.5378(5) -0.1440(4) 0.69557(18) 0.0621(15) Uani 1 1 d . . .
O13 O 0.7859(4) 0.0981(3) 0.51788(16) 0.0519(13) Uani 1 1 d . . .
H13F H 0.8560 0.1166 0.5135 0.062 Uiso 1 1 d R . .
H13G H 0.7467 0.0625 0.4938 0.062 Uiso 1 1 d R . .
O14 O 0.5714(4) -0.0252(4) 0.54205(15) 0.0591(14) Uani 1 1 d . . .
H14E H 0.5812 -0.0251 0.5142 0.071 Uiso 1 1 d R . .
H14F H 0.5127 -0.0089 0.5465 0.071 Uiso 1 1 d R . .
O15 O 0.7247(5) -0.1141(3) 0.51186(16) 0.0570(14) Uani 1 1 d . . .
H15C H 0.7843 -0.1285 0.5066 0.068 Uiso 1 1 d R . .
H15D H 0.7035 -0.0921 0.4891 0.068 Uiso 1 1 d R . .
O16 O 0.9634(4) 0.0125(3) 0.56517(15) 0.0462(12) Uani 1 1 d . . .
H16F H 0.9871 0.0576 0.5502 0.055 Uiso 1 1 d R . .
H16G H 0.9579 -0.0391 0.5482 0.055 Uiso 1 1 d R . .
O17 O 0.9210(5) 0.7778(4) 0.85608(18) 0.0752(17) Uani 1 1 d . A .
O18 O 1.1172(6) 0.9050(5) 0.8659(2) 0.097(2) Uani 1 1 d . A .
O19 O 0.9518(6) 0.9553(4) 0.8599(2) 0.0836(19) Uani 1 1 d . A .
O20 O 0.7816(6) 0.7736(5) 0.9291(2) 0.102(2) Uani 1 1 d . A .
O21 O 0.8128(7) 0.9502(5) 0.9451(2) 0.102(2) Uani 1 1 d . A .
O22 O 0.8702(6) 0.8731(5) 1.0060(2) 0.100(2) Uani 1 1 d . A .
O23 O 0.5945(6) 0.5002(5) 0.8328(2) 0.103(2) Uani 1 1 d . A .
O24 O 0.5319(7) 0.3205(5) 0.8093(3) 0.110(3) Uani 1 1 d . A .
O25 O 0.4436(7) 0.4158(6) 0.7635(3) 0.118(3) Uani 1 1 d . A .
O26 O 0.8358(5) 0.5444(4) 0.82029(18) 0.0627(14) Uani 1 1 d . A .
O27 O 0.8167(6) 0.3686(4) 0.8019(2) 0.0783(18) Uani 1 1 d . A .
O28 O 0.8843(5) 0.4732(4) 0.74644(18) 0.0634(15) Uani 1 1 d . A .
O29 O 0.894(3) 0.618(2) 0.9198(11) 0.118(8) Uani 0.57(4) 1 d P A 1
H29K H 0.8783 0.5867 0.9416 0.141 Uiso 0.57(4) 1 d PR A 1
H29L H 0.9623 0.6557 0.9265 0.141 Uiso 0.57(4) 1 d PR A 1
O30 O 0.635(3) 0.5799(15) 0.9253(6) 0.144(13) Uani 0.57(4) 1 d P A 1
H30I H 0.5750 0.5323 0.9163 0.173 Uiso 0.57(4) 1 d PR A 1
O31 O 0.5768(19) 0.7146(16) 0.8573(7) 0.104(6) Uani 0.57(4) 1 d P A 1
H31C H 0.5126 0.6782 0.8622 0.125 Uiso 0.57(4) 1 d PR A 1
O29' O 0.950(3) 0.646(2) 0.9120(13) 0.096(9) Uani 0.43(4) 1 d P A 2
H29M H 0.9347 0.6189 0.9350 0.115 Uiso 0.43(4) 1 d PR A 2
H29N H 1.0066 0.6326 0.9018 0.115 Uiso 0.43(4) 1 d PR A 2
O30' O 0.718(4) 0.5425(19) 0.9297(7) 0.127(13) Uani 0.43(4) 1 d P A 2
H30L H 0.7795 0.5493 0.9467 0.153 Uiso 0.43(4) 1 d PR A 2
O31' O 0.566(2) 0.671(3) 0.8769(15) 0.128(14) Uani 0.43(4) 1 d P A 2
H31F H 0.5541 0.6843 0.9043 0.153 Uiso 0.43(4) 1 d PR A 2
P1 P 0.70481(15) 0.20889(11) 0.65214(6) 0.0377(4) Uani 1 1 d . . .
P2 P 0.95061(16) 0.25522(12) 0.63620(7) 0.0450(5) Uani 1 1 d . . .
P3 P 0.79406(17) -0.21391(12) 0.62278(6) 0.0429(5) Uani 1 1 d . . .
P4 P 0.58601(16) -0.17150(13) 0.65067(6) 0.0428(4) Uani 1 1 d . . .
P5 P 0.9922(2) 0.87622(18) 0.87614(8) 0.0675(6) Uani 1 1 d . . .
P6 P 0.8537(2) 0.86639(19) 0.95329(8) 0.0784(8) Uani 1 1 d . . .
P7 P 0.5565(2) 0.4200(2) 0.79509(11) 0.0979(10) Uani 1 1 d . . .
P8 P 0.80737(19) 0.45947(14) 0.78509(7) 0.0533(5) Uani 1 1 d . . .
C1 C 0.8533(6) 0.2563(5) 0.6769(2) 0.0448(17) Uani 1 1 d . . .
H1A H 0.8689 0.3209 0.6919 0.054 Uiso 1 1 calc R . .
H1B H 0.8663 0.2195 0.6999 0.054 Uiso 1 1 calc R . .
C2 C 0.5783(7) 0.1108(5) 0.7085(3) 0.061(2) Uani 1 1 d . . .
H2 H 0.5927 0.0590 0.6892 0.073 Uiso 1 1 calc R . .
C3 C 0.6297(10) 0.1197(7) 0.7550(4) 0.102(4) Uani 1 1 d . . .
H3A H 0.7079 0.1214 0.7551 0.153 Uiso 1 1 calc R . .
H3B H 0.5878 0.0665 0.7682 0.153 Uiso 1 1 calc R . .
H3C H 0.6273 0.1771 0.7725 0.153 Uiso 1 1 calc R . .
C4 C 0.4527(10) 0.0957(8) 0.7046(4) 0.117(4) Uani 1 1 d . . .
H4A H 0.4402 0.1533 0.7171 0.175 Uiso 1 1 calc R . .
H4B H 0.4165 0.0463 0.7212 0.175 Uiso 1 1 calc R . .
H4C H 0.4206 0.0779 0.6732 0.175 Uiso 1 1 calc R . .
C5 C 0.5749(7) 0.2756(6) 0.6018(3) 0.063(2) Uani 1 1 d . . .
H5 H 0.5187 0.2172 0.6074 0.076 Uiso 1 1 calc R . .
C6 C 0.5340(9) 0.3570(7) 0.6167(4) 0.100(3) Uani 1 1 d . . .
H6A H 0.5389 0.3680 0.6493 0.150 Uiso 1 1 calc R . .
H6B H 0.4559 0.3427 0.6036 0.150 Uiso 1 1 calc R . .
H6C H 0.5810 0.4127 0.6066 0.150 Uiso 1 1 calc R . .
C7 C 0.5928(9) 0.2638(7) 0.5528(3) 0.090(3) Uani 1 1 d . . .
H7A H 0.6503 0.3195 0.5471 0.135 Uiso 1 1 calc R . .
H7B H 0.5222 0.2547 0.5341 0.135 Uiso 1 1 calc R . .
H7C H 0.6175 0.2097 0.5456 0.135 Uiso 1 1 calc R . .
C8 C 1.0175(8) 0.3713(6) 0.5761(3) 0.069(3) Uani 1 1 d . . .
H8 H 1.0548 0.3238 0.5678 0.083 Uiso 1 1 calc R . .
C9 C 0.9287(10) 0.3626(8) 0.5373(4) 0.104(4) Uani 1 1 d . . .
H9A H 0.8983 0.4139 0.5426 0.156 Uiso 1 1 calc R . .
H9B H 0.8680 0.3035 0.5350 0.156 Uiso 1 1 calc R . .
H9C H 0.9628 0.3648 0.5095 0.156 Uiso 1 1 calc R . .
C10 C 1.1070(11) 0.4630(8) 0.5890(4) 0.131(5) Uani 1 1 d . . .
H10A H 1.1349 0.4858 0.5621 0.197 Uiso 1 1 calc R . .
H10B H 1.1689 0.4564 0.6083 0.197 Uiso 1 1 calc R . .
H10C H 1.0762 0.5072 0.6050 0.197 Uiso 1 1 calc R . .
C11 C 1.1270(8) 0.1977(6) 0.6596(3) 0.070(2) Uani 1 1 d . . .
H11 H 1.0706 0.1358 0.6469 0.084 Uiso 1 1 calc R . .
C12 C 1.2184(9) 0.2211(8) 0.6297(4) 0.101(3) Uani 1 1 d . . .
H12A H 1.1849 0.2207 0.5995 0.152 Uiso 1 1 calc R . .
H12B H 1.2574 0.1750 0.6288 0.152 Uiso 1 1 calc R . .
H12C H 1.2720 0.2828 0.6414 0.152 Uiso 1 1 calc R . .
C13 C 1.1725(10) 0.1963(8) 0.7083(4) 0.111(4) Uani 1 1 d . . .
H13A H 1.2324 0.2549 0.7199 0.167 Uiso 1 1 calc R . .
H13B H 1.2024 0.1446 0.7087 0.167 Uiso 1 1 calc R . .
H13C H 1.1115 0.1884 0.7269 0.167 Uiso 1 1 calc R . .
C14 C 0.7098(6) -0.2026(5) 0.6679(2) 0.0466(18) Uani 1 1 d . . .
H14A H 0.7573 -0.1545 0.6926 0.056 Uiso 1 1 calc R . .
H14B H 0.6852 -0.2621 0.6794 0.056 Uiso 1 1 calc R . .
C15 C 1.0219(9) -0.1383(8) 0.6469(4) 0.086(3) Uani 1 1 d . . .
H15 H 1.0090 -0.0829 0.6365 0.103 Uiso 1 1 calc R . .
C16 C 1.0697(12) -0.1158(10) 0.6943(5) 0.150(5) Uani 1 1 d . . .
H16A H 1.1282 -0.1445 0.6988 0.225 Uiso 1 1 calc R . .
H16B H 1.0103 -0.1397 0.7126 0.225 Uiso 1 1 calc R . .
H16C H 1.1024 -0.0483 0.7029 0.225 Uiso 1 1 calc R . .
C17 C 1.0898(12) -0.1759(10) 0.6173(5) 0.144(5) Uani 1 1 d . . .
H17A H 1.1636 -0.1290 0.6183 0.217 Uiso 1 1 calc R . .
H17B H 1.0516 -0.1923 0.5867 0.217 Uiso 1 1 calc R . .
H17C H 1.0994 -0.2314 0.6273 0.217 Uiso 1 1 calc R . .
C18 C 0.7694(8) -0.3461(5) 0.5533(3) 0.060(2) Uani 1 1 d . . .
H18 H 0.8361 -0.2948 0.5480 0.072 Uiso 1 1 calc R . .
C19 C 0.6771(10) -0.3643(8) 0.5150(4) 0.114(4) Uani 1 1 d . . .
H19A H 0.6188 -0.4235 0.5156 0.171 Uiso 1 1 calc R . .
H19B H 0.7086 -0.3670 0.4867 0.171 Uiso 1 1 calc R . .
H19C H 0.6443 -0.3142 0.5180 0.171 Uiso 1 1 calc R . .
C20 C 0.8071(11) -0.4304(7) 0.5601(4) 0.111(4) Uani 1 1 d . . .
H20A H 0.8811 -0.4089 0.5780 0.167 Uiso 1 1 calc R . .
H20B H 0.8116 -0.4638 0.5310 0.167 Uiso 1 1 calc R . .
H20C H 0.7527 -0.4720 0.5755 0.167 Uiso 1 1 calc R . .
C21 C 0.4410(9) -0.2785(7) 0.5790(3) 0.079(3) Uani 1 1 d . . .
H21 H 0.4985 -0.2465 0.5606 0.095 Uiso 1 1 calc R . .
C22 C 0.3482(11) -0.2391(9) 0.5771(4) 0.122(4) Uani 1 1 d . . .
H22A H 0.3748 -0.1752 0.5932 0.182 Uiso 1 1 calc R . .
H22B H 0.2861 -0.2766 0.5910 0.182 Uiso 1 1 calc R . .
H22C H 0.3223 -0.2393 0.5460 0.182 Uiso 1 1 calc R . .
C23 C 0.4072(10) -0.3835(8) 0.5639(4) 0.123(4) Uani 1 1 d . . .
H23A H 0.4748 -0.4018 0.5630 0.185 Uiso 1 1 calc R . .
H23B H 0.3641 -0.4001 0.5341 0.185 Uiso 1 1 calc R . .
H23C H 0.3610 -0.4158 0.5850 0.185 Uiso 1 1 calc R . .
C24 C 0.4740(9) -0.2070(7) 0.7233(3) 0.077(3) Uani 1 1 d . . .
H24 H 0.4965 -0.2642 0.7194 0.093 Uiso 1 1 calc R . .
C25 C 0.3495(12) -0.2360(10) 0.7091(5) 0.150(6) Uani 1 1 d . . .
H25A H 0.3273 -0.1808 0.7072 0.225 Uiso 1 1 calc R . .
H25B H 0.3093 -0.2703 0.7311 0.225 Uiso 1 1 calc R . .
H25C H 0.3309 -0.2759 0.6799 0.225 Uiso 1 1 calc R . .
C26 C 0.5089(11) -0.1618(9) 0.7712(4) 0.126(4) Uani 1 1 d . . .
H26A H 0.5910 -0.1393 0.7773 0.189 Uiso 1 1 calc R . .
H26B H 0.4781 -0.2072 0.7906 0.189 Uiso 1 1 calc R . .
H26C H 0.4802 -0.1096 0.7770 0.189 Uiso 1 1 calc R . .
C27 C 0.9900(8) 0.8981(6) 0.9358(3) 0.070(2) Uani 1 1 d . A .
H27A H 1.0338 0.8637 0.9501 0.084 Uiso 1 1 calc R . .
H27B H 1.0283 0.9651 0.9467 0.084 Uiso 1 1 calc R . .
C28 C 1.1850(12) 0.8440(10) 0.8622(4) 0.107(4) Uani 1 1 d . . .
H28 H 1.1476 0.7847 0.8731 0.129 Uiso 0.54(7) 1 calc PR A 1
H28' H 1.1862 0.8169 0.8903 0.129 Uiso 0.46(7) 1 d PR A 2
C29 C 1.185(3) 0.827(5) 0.8108(13) 0.131(16) Uani 0.54(7) 1 d P A 1
H29A H 1.1149 0.7779 0.7977 0.196 Uiso 0.54(7) 1 d PR A 1
H29B H 1.2491 0.8077 0.8035 0.196 Uiso 0.54(7) 1 d PR A 1
H29C H 1.1886 0.8839 0.7987 0.196 Uiso 0.54(7) 1 d PR A 1
C30 C 1.306(3) 0.892(4) 0.887(2) 0.133(14) Uani 0.54(7) 1 d P A 1
H30A H 1.3428 0.9430 0.8715 0.200 Uiso 0.54(7) 1 d PR A 1
H30B H 1.3488 0.8477 0.8855 0.200 Uiso 0.54(7) 1 d PR A 1
H30C H 1.3047 0.9156 0.9181 0.200 Uiso 0.54(7) 1 d PR A 1
C31 C 0.9354(11) 0.9636(8) 0.8119(4) 0.098(3) Uani 1 1 d . . .
H31 H 0.9399 0.9070 0.7928 0.118 Uiso 1 1 calc R A .
C32 C 1.0273(14) 1.0515(11) 0.8029(5) 0.161(6) Uani 1 1 d . A .
H32A H 1.0051 1.1064 0.8115 0.242 Uiso 1 1 calc R . .
H32B H 1.0358 1.0451 0.7711 0.242 Uiso 1 1 calc R . .
H32C H 1.0988 1.0584 0.8203 0.242 Uiso 1 1 calc R . .
C33 C 0.8161(15) 0.9701(11) 0.8040(5) 0.168(6) Uani 1 1 d . A .
H33A H 0.7689 0.9356 0.8241 0.252 Uiso 1 1 calc R . .
H33B H 0.7837 0.9435 0.7730 0.252 Uiso 1 1 calc R . .
H33C H 0.8199 1.0353 0.8098 0.252 Uiso 1 1 calc R . .
C34 C 0.6934(14) 0.9423(12) 0.9480(5) 0.139(5) Uani 1 1 d . . .
H34 H 0.6471 0.8760 0.9469 0.166 Uiso 1 1 calc R A .
C35 C 0.6541(17) 0.9802(14) 0.9069(7) 0.209(8) Uani 1 1 d . A .
H35A H 0.7058 1.0424 0.9062 0.313 Uiso 1 1 calc R . .
H35B H 0.5783 0.9832 0.9091 0.313 Uiso 1 1 calc R . .
H35C H 0.6535 0.9388 0.8795 0.313 Uiso 1 1 calc R . .
C36 C 0.6850(16) 1.0020(13) 0.9922(7) 0.212(8) Uani 1 1 d . A .
H36A H 0.7186 0.9821 1.0175 0.318 Uiso 1 1 calc R . .
H36B H 0.6059 0.9937 0.9951 0.318 Uiso 1 1 calc R . .
H36C H 0.7252 1.0675 0.9917 0.318 Uiso 1 1 calc R . .
C37 C 0.8533(15) 0.7936(10) 1.0303(5) 0.124(4) Uani 1 1 d . . .
H37 H 0.8144 0.7317 1.0113 0.148 Uiso 0.60(5) 1 calc PR A 1
H37' H 0.8643 0.7393 1.0116 0.148 Uiso 0.40(5) 1 d PR A 2
C38 C 0.978(3) 0.809(3) 1.0489(15) 0.139(12) Uani 0.60(5) 1 d P A 1
H38A H 1.0159 0.7874 1.0251 0.208 Uiso 0.60(5) 1 calc PR A 1
H38B H 0.9790 0.7737 1.0734 0.208 Uiso 0.60(5) 1 calc PR A 1
H38C H 1.0161 0.8750 1.0598 0.208 Uiso 0.60(5) 1 calc PR A 1
C39 C 0.788(4) 0.819(3) 1.0689(15) 0.152(15) Uani 0.60(5) 1 d P A 1
H39A H 0.8418 0.8546 1.0948 0.227 Uiso 0.60(5) 1 calc PR A 1
H39B H 0.7390 0.7614 1.0770 0.227 Uiso 0.60(5) 1 calc PR A 1
H39C H 0.7426 0.8554 1.0590 0.227 Uiso 0.60(5) 1 calc PR A 1
C40 C 0.6635(7) 0.4245(6) 0.7581(3) 0.068(2) Uani 1 1 d . A .
H40A H 0.6457 0.3623 0.7399 0.082 Uiso 1 1 calc R . .
H40B H 0.6590 0.4682 0.7374 0.082 Uiso 1 1 calc R . .
C41 C 0.4652(14) 0.2911(12) 0.8459(5) 0.130(5) Uani 1 1 d . . .
H41 H 0.4345 0.3396 0.8594 0.156 Uiso 0.60(6) 1 calc PR A 1
H41' H 0.4897 0.3417 0.8724 0.156 Uiso 0.40(6) 1 d PR A 2
C42 C 0.370(3) 0.196(3) 0.8261(10) 0.143(16) Uani 0.60(6) 1 d P A 1
H42A H 0.3109 0.2087 0.8074 0.214 Uiso 0.60(6) 1 calc PR A 1
H42B H 0.3374 0.1660 0.8505 0.214 Uiso 0.60(6) 1 calc PR A 1
H42C H 0.4017 0.1557 0.8080 0.214 Uiso 0.60(6) 1 calc PR A 1
C43 C 0.546(3) 0.267(4) 0.8808(14) 0.146(14) Uani 0.60(6) 1 d P A 1
H43A H 0.5711 0.2173 0.8665 0.219 Uiso 0.60(6) 1 calc PR A 1
H43B H 0.5060 0.2465 0.9058 0.219 Uiso 0.60(6) 1 calc PR A 1
H43C H 0.6113 0.3222 0.8918 0.219 Uiso 0.60(6) 1 calc PR A 1
C44 C 0.4061(14) 0.4966(10) 0.7571(6) 0.128(5) Uani 1 1 d . . .
H44 H 0.4699 0.5563 0.7642 0.154 Uiso 0.49(8) 1 calc PR A 1
H44' H 0.4531 0.5519 0.7792 0.154 Uiso 0.51(8) 1 d PR A 2
C45 C 0.347(8) 0.482(4) 0.7097(17) 0.16(2) Uani 0.49(8) 1 d P A 1
H45A H 0.4022 0.4905 0.6886 0.242 Uiso 0.49(8) 1 calc PR A 1
H45B H 0.3073 0.5278 0.7078 0.242 Uiso 0.49(8) 1 calc PR A 1
H45C H 0.2923 0.4195 0.7023 0.242 Uiso 0.49(8) 1 calc PR A 1
C46 C 0.323(5) 0.487(3) 0.794(3) 0.15(2) Uani 0.49(8) 1 d P A 1
H46A H 0.2703 0.4238 0.7890 0.229 Uiso 0.49(8) 1 calc PR A 1
H46B H 0.2808 0.5308 0.7911 0.229 Uiso 0.49(8) 1 calc PR A 1
H46C H 0.3657 0.5018 0.8233 0.229 Uiso 0.49(8) 1 calc PR A 1
C47 C 0.9191(11) 0.3751(9) 0.8319(4) 0.101(4) Uani 1 1 d . . .
H47 H 0.9692 0.4409 0.8408 0.122 Uiso 1 1 calc R A .
C48 C 0.8700(16) 0.3341(13) 0.8727(6) 0.195(8) Uani 1 1 d . A .
H48A H 0.8262 0.3708 0.8860 0.292 Uiso 1 1 calc R . .
H48B H 0.9316 0.3358 0.8949 0.292 Uiso 1 1 calc R . .
H48C H 0.8214 0.2697 0.8631 0.292 Uiso 1 1 calc R . .
C49 C 0.9808(13) 0.3140(11) 0.8073(5) 0.158(6) Uani 1 1 d . A .
H49A H 0.9322 0.2491 0.8016 0.237 Uiso 1 1 calc R . .
H49B H 1.0504 0.3197 0.8258 0.237 Uiso 1 1 calc R . .
H49C H 0.9986 0.3348 0.7789 0.237 Uiso 1 1 calc R . .
C50 C 0.9331(10) 0.5626(7) 0.7305(4) 0.083(3) Uani 1 1 d . . .
H50 H 0.9279 0.6163 0.7516 0.100 Uiso 0.899(17) 1 calc PR A 1
H50' H 0.9305 0.5513 0.6973 0.100 Uiso 0.101(17) 1 d PR A 2
C51 C 0.8689(13) 0.5533(10) 0.6835(5) 0.127(6) Uani 0.899(17) 1 d P A 1
H51A H 0.8807 0.5030 0.6633 0.191 Uiso 0.899(17) 1 calc PR A 1
H51B H 0.8972 0.6116 0.6719 0.191 Uiso 0.899(17) 1 calc PR A 1
H51C H 0.7885 0.5393 0.6857 0.191 Uiso 0.899(17) 1 calc PR A 1
C52 C 1.0582(14) 0.5687(12) 0.7263(6) 0.133(6) Uani 0.899(17) 1 d P A 1
H52A H 1.0750 0.5192 0.7398 0.199 Uiso 0.899(17) 1 calc PR A 1
H52B H 1.1085 0.6291 0.7418 0.199 Uiso 0.899(17) 1 calc PR A 1
H52C H 1.0691 0.5616 0.6947 0.199 Uiso 0.899(17) 1 calc PR A 1
C29' C 1.299(5) 0.923(4) 0.864(2) 0.136(17) Uani 0.46(7) 1 d P A 2
H29D H 1.2934 0.9597 0.8404 0.204 Uiso 0.46(7) 1 calc PR A 2
H29E H 1.3585 0.8951 0.8589 0.204 Uiso 0.46(7) 1 calc PR A 2
H29F H 1.3176 0.9626 0.8930 0.204 Uiso 0.46(7) 1 calc PR A 2
C30' C 1.164(4) 0.765(5) 0.8218(16) 0.120(16) Uani 0.46(7) 1 d P A 2
H30D H 1.0877 0.7508 0.8063 0.180 Uiso 0.46(7) 1 calc PR A 2
H30E H 1.1705 0.7090 0.8325 0.180 Uiso 0.46(7) 1 calc PR A 2
H30F H 1.2188 0.7844 0.8012 0.180 Uiso 0.46(7) 1 calc PR A 2
C38' C 0.726(4) 0.773(4) 1.038(2) 0.131(19) Uani 0.40(5) 1 d P A 2
H38D H 0.7157 0.8289 1.0531 0.197 Uiso 0.40(5) 1 calc PR A 2
H38E H 0.7052 0.7234 1.0561 0.197 Uiso 0.40(5) 1 calc PR A 2
H38F H 0.6788 0.7524 1.0089 0.197 Uiso 0.40(5) 1 calc PR A 2
C39' C 0.932(5) 0.824(4) 1.075(2) 0.15(2) Uani 0.40(5) 1 d P A 2
H39D H 1.0023 0.8122 1.0709 0.220 Uiso 0.40(5) 1 calc PR A 2
H39E H 0.8951 0.7887 1.0973 0.220 Uiso 0.40(5) 1 calc PR A 2
H39F H 0.9468 0.8904 1.0852 0.220 Uiso 0.40(5) 1 calc PR A 2
C42' C 0.494(6) 0.204(5) 0.857(2) 0.15(2) Uani 0.40(6) 1 d P A 2
H42D H 0.4909 0.1624 0.8292 0.221 Uiso 0.40(6) 1 calc PR A 2
H42E H 0.4393 0.1706 0.8753 0.221 Uiso 0.40(6) 1 calc PR A 2
H42F H 0.5695 0.2232 0.8735 0.221 Uiso 0.40(6) 1 calc PR A 2
C43' C 0.339(4) 0.266(6) 0.8262(14) 0.14(2) Uani 0.40(6) 1 d P A 2
H43D H 0.3314 0.2532 0.7936 0.215 Uiso 0.40(6) 1 calc PR A 2
H43E H 0.3122 0.3186 0.8354 0.215 Uiso 0.40(6) 1 calc PR A 2
H43F H 0.2933 0.2113 0.8374 0.215 Uiso 0.40(6) 1 calc PR A 2
C45' C 0.278(5) 0.470(3) 0.758(3) 0.17(2) Uani 0.51(8) 1 d P A 2
H45D H 0.2389 0.4339 0.7288 0.257 Uiso 0.51(8) 1 calc PR A 2
H45E H 0.2572 0.5269 0.7633 0.257 Uiso 0.51(8) 1 calc PR A 2
H45F H 0.2556 0.4333 0.7813 0.257 Uiso 0.51(8) 1 calc PR A 2
C46' C 0.433(6) 0.517(4) 0.7090(15) 0.135(16) Uani 0.51(8) 1 d P A 2
H46D H 0.5144 0.5387 0.7087 0.202 Uiso 0.51(8) 1 calc PR A 2
H46E H 0.4022 0.5653 0.7014 0.202 Uiso 0.51(8) 1 calc PR A 2
H46F H 0.3988 0.4604 0.6872 0.202 Uiso 0.51(8) 1 calc PR A 2
C51' C 1.046(11) 0.614(9) 0.761(5) 0.10(4) Uani 0.101(17) 1 d P A 2
H51D H 1.0635 0.5718 0.7798 0.153 Uiso 0.101(17) 1 calc PR A 2
H51E H 1.0401 0.6683 0.7798 0.153 Uiso 0.101(17) 1 calc PR A 2
H51F H 1.1064 0.6336 0.7423 0.153 Uiso 0.101(17) 1 calc PR A 2
C52' C 0.846(9) 0.615(7) 0.735(4) 0.09(4) Uani 0.101(17) 1 d P A 2
H52D H 0.7795 0.5825 0.7131 0.139 Uiso 0.101(17) 1 calc PR A 2
H52E H 0.8793 0.6783 0.7292 0.139 Uiso 0.101(17) 1 calc PR A 2
H52F H 0.8244 0.6165 0.7651 0.139 Uiso 0.101(17) 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
Pr1 O1 2.444(4) . ?
Pr1 O7 2.460(4) . ?
Pr1 O4 2.495(4) . ?
Pr1 O10 2.521(4) . ?
Pr1 O14 2.530(5) . ?
Pr1 O16 2.534(4) . ?
Pr1 O13 2.571(4) . ?
Pr1 O15 2.583(4) . ?
Pr1 Cl1 2.9020(18) . ?
Pr2 O26 2.430(5) . ?
Pr2 O17 2.441(6) . ?
Pr2 O20 2.450(6) . ?
Pr2 O23 2.461(6) . ?
Pr2 O31' 2.48(3) . ?
Pr2 O29 2.51(3) . ?
Pr2 O30 2.539(17) . ?
Pr2 O30' 2.65(2) . ?
Pr2 O31 2.658(19) . ?
Pr2 O29' 2.76(4) . ?
Pr2 Cl2 2.848(3) . ?
O1 P1 1.474(4) . ?
O2 C2 1.460(9) . ?
O2 P1 1.565(5) . ?
O3 C5 1.479(9) . ?
O3 P1 1.552(5) . ?
O4 P2 1.461(4) . ?
O5 C8 1.479(9) . ?
O5 P2 1.566(5) . ?
O6 C11 1.483(9) . ?
O6 P2 1.546(6) . ?
O7 P3 1.457(4) . ?
O8 C15 1.489(12) . ?
O8 P3 1.551(6) . ?
O9 C18 1.472(9) . ?
O9 P3 1.553(5) . ?
O10 P4 1.461(5) . ?
O11 C21 1.452(11) . ?
O11 P4 1.557(5) . ?
O12 C24 1.433(9) . ?
O12 P4 1.569(5) . ?
O13 H13F 0.8500 . ?
O13 H13G 0.8498 . ?
O14 H14E 0.8500 . ?
O14 H14F 0.8500 . ?
O15 H15C 0.8499 . ?
O15 H15D 0.8501 . ?
O16 H16F 0.8502 . ?
O16 H16G 0.8499 . ?
O17 P5 1.485(6) . ?
O18 C28 1.424(14) . ?
O18 P5 1.538(8) . ?
O19 C31 1.459(11) . ?
O19 P5 1.544(6) . ?
O20 P6 1.459(6) . ?
O21 C34 1.455(16) . ?
O21 P6 1.538(8) . ?
O22 C37 1.447(14) . ?
O22 P6 1.558(7) . ?
O23 P7 1.468(6) . ?
O24 C41 1.455(14) . ?
O24 P7 1.555(8) . ?
O25 C44 1.458(15) . ?
O25 P7 1.602(9) . ?
O26 P8 1.476(5) . ?
O27 C47 1.462(12) . ?
O27 P8 1.551(6) . ?
O28 C50 1.453(10) . ?
O28 P8 1.548(6) . ?
O29 H29K 0.8501 . ?
O29 H29L 0.8501 . ?
O29 H29M 0.6443 . ?
O30 H30I 0.8500 . ?
O31 H31C 0.8500 . ?
O29' H29L 0.4348 . ?
O29' H29M 0.8500 . ?
O29' H29N 0.8501 . ?
O30' H30L 0.8500 . ?
O31' H31C 0.8057 . ?
O31' H31F 0.8502 . ?
P1 C1 1.807(7) . ?
P2 C1 1.778(7) . ?
P3 C14 1.790(7) . ?
P4 C14 1.793(7) . ?
P5 C27 1.773(8) . ?
P6 C27 1.747(9) . ?
P7 C40 1.782(9) . ?
P8 C40 1.782(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.453(12) . ?
C2 C4 1.491(13) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C7 1.495(12) . ?
C5 C6 1.495(12) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C10 1.458(13) . ?
C8 C9 1.494(13) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.482(13) . ?
C11 C13 1.523(13) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.444(15) . ?
C15 C17 1.445(15) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.484(13) . ?
C18 C20 1.513(12) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.448(14) . ?
C21 C23 1.500(13) . ?
C21 H21 0.9800 . ?
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 C26 1.469(14) . ?
C24 C25 1.474(15) . ?
C24 H24 0.9800 . ?
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 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.52(4) . ?
C28 C30 1.53(4) . ?
C28 C30' 1.53(4) . ?
C28 C29' 1.53(5) . ?
C28 H28 0.9800 . ?
C28 H28' 0.9800 . ?
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 C33 1.512(17) . ?
C31 C32 1.524(16) . ?
C31 H31 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.53(2) . ?
C34 C36 1.527(19) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C39' 1.51(5) . ?
C37 C38 1.53(4) . ?
C37 C39 1.53(3) . ?
C37 C38' 1.55(4) . ?
C37 H37 0.9800 . ?
C37 H37' 0.9801 . ?
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 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42' 1.53(5) . ?
C41 C43' 1.54(5) . ?
C41 C43 1.54(4) . ?
C41 C42 1.55(3) . ?
C41 H41 0.9800 . ?
C41 H41' 0.9799 . ?
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 1.50(5) . ?
C44 C45' 1.52(5) . ?
C44 C46 1.55(5) . ?
C44 C46' 1.55(5) . ?
C44 H44 0.9800 . ?
C44 H44' 0.9801 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C49 1.522(17) . ?
C47 C48 1.523(19) . ?
C47 H47 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C52' 1.52(11) . ?
C50 C51' 1.52(12) . ?
C50 C51 1.526(16) . ?
C50 C52 1.538(18) . ?
C50 H50 0.9800 . ?
C50 H50' 0.9802 . ?
C51 H50' 0.8483 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C29' H30A 0.5442 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30' H29A 0.9811 . ?
C30' H29B 1.2627 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C38' H38D 0.9600 . ?
C38' H38E 0.9600 . ?
C38' H38F 0.9600 . ?
C39' H39D 0.9600 . ?
C39' H39E 0.9600 . ?
C39' H39F 0.9600 . ?
C42' H42D 0.9600 . ?
C42' H42E 0.9600 . ?
C42' H42F 0.9600 . ?
C43' H43D 0.9600 . ?
C43' H43E 0.9600 . ?
C43' H43F 0.9600 . ?
C45' H45D 0.9600 . ?
C45' H45E 0.9600 . ?
C45' H45F 0.9600 . ?
C46' H46D 0.9600 . ?
C46' H46E 0.9600 . ?
C46' H46F 0.9600 . ?
C51' H51D 0.9600 . ?
C51' H51E 0.9600 . ?
C51' H51F 0.9600 . ?
C52' H52D 0.9600 . ?
C52' H52E 0.9600 . ?
C52' H52F 0.9600 . ?

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 Pr1 O7 142.35(14) . . ?
O1 Pr1 O4 71.00(14) . . ?
O7 Pr1 O4 125.70(15) . . ?
O1 Pr1 O10 76.34(14) . . ?
O7 Pr1 O10 70.56(14) . . ?
O4 Pr1 O10 138.00(14) . . ?
O1 Pr1 O14 71.06(15) . . ?
O7 Pr1 O14 111.37(16) . . ?
O4 Pr1 O14 121.74(16) . . ?
O10 Pr1 O14 68.74(15) . . ?
O1 Pr1 O16 137.48(14) . . ?
O7 Pr1 O16 68.32(14) . . ?
O4 Pr1 O16 66.54(14) . . ?
O10 Pr1 O16 138.02(14) . . ?
O14 Pr1 O16 135.61(15) . . ?
O1 Pr1 O13 87.13(15) . . ?
O7 Pr1 O13 129.92(14) . . ?
O4 Pr1 O13 65.37(15) . . ?
O10 Pr1 O13 138.76(15) . . ?
O14 Pr1 O13 70.19(16) . . ?
O16 Pr1 O13 77.53(15) . . ?
O1 Pr1 O15 136.27(15) . . ?
O7 Pr1 O15 65.15(15) . . ?
O4 Pr1 O15 127.30(15) . . ?
O10 Pr1 O15 94.60(16) . . ?
O14 Pr1 O15 65.89(16) . . ?
O16 Pr1 O15 75.69(16) . . ?
O13 Pr1 O15 71.77(15) . . ?
O1 Pr1 Cl1 78.77(11) . . ?
O7 Pr1 Cl1 75.35(11) . . ?
O4 Pr1 Cl1 74.36(11) . . ?
O10 Pr1 Cl1 73.97(11) . . ?
O14 Pr1 Cl1 136.28(12) . . ?
O16 Pr1 Cl1 87.79(11) . . ?
O13 Pr1 Cl1 139.72(11) . . ?
O15 Pr1 Cl1 140.41(11) . . ?
O26 Pr2 O17 86.50(19) . . ?
O26 Pr2 O20 146.0(2) . . ?
O17 Pr2 O20 72.2(2) . . ?
O26 Pr2 O23 73.19(19) . . ?
O17 Pr2 O23 151.6(2) . . ?
O20 Pr2 O23 134.6(2) . . ?
O26 Pr2 O31' 142.8(6) . . ?
O17 Pr2 O31' 122.4(10) . . ?
O20 Pr2 O31' 70.5(7) . . ?
O23 Pr2 O31' 71.0(7) . . ?
O26 Pr2 O29 74.1(7) . . ?
O17 Pr2 O29 80.9(8) . . ?
O20 Pr2 O29 76.6(7) . . ?
O23 Pr2 O29 111.1(8) . . ?
O31' Pr2 O29 128.7(10) . . ?
O26 Pr2 O30 116.9(8) . . ?
O17 Pr2 O30 140.0(4) . . ?
O20 Pr2 O30 71.0(4) . . ?
O23 Pr2 O30 68.3(4) . . ?
O31' Pr2 O30 57.0(9) . . ?
O29 Pr2 O30 75.8(7) . . ?
O26 Pr2 O30' 92.7(9) . . ?
O17 Pr2 O30' 128.5(8) . . ?
O20 Pr2 O30' 81.1(6) . . ?
O23 Pr2 O30' 73.3(6) . . ?
O31' Pr2 O30' 86.4(9) . . ?
O29 Pr2 O30' 49.9(7) . . ?
O30 Pr2 O30' 29.5(5) . . ?
O26 Pr2 O31 140.7(4) . . ?
O17 Pr2 O31 105.8(6) . . ?
O20 Pr2 O31 72.1(5) . . ?
O23 Pr2 O31 80.0(5) . . ?
O31' Pr2 O31 20.4(9) . . ?
O29 Pr2 O31 143.7(8) . . ?
O30 Pr2 O31 77.1(7) . . ?
O30' Pr2 O31 106.6(8) . . ?
O26 Pr2 O29' 69.5(8) . . ?
O17 Pr2 O29' 65.9(7) . . ?
O20 Pr2 O29' 77.7(8) . . ?
O23 Pr2 O29' 121.8(7) . . ?
O31' Pr2 O29' 140.5(11) . . ?
O29 Pr2 O29' 15.9(7) . . ?
O30 Pr2 O29' 91.2(8) . . ?
O30' Pr2 O29' 65.8(8) . . ?
O31 Pr2 O29' 149.7(9) . . ?
O26 Pr2 Cl2 77.36(14) . . ?
O17 Pr2 Cl2 77.81(15) . . ?
O20 Pr2 Cl2 121.4(2) . . ?
O23 Pr2 Cl2 78.5(2) . . ?
O31' Pr2 Cl2 86.1(12) . . ?
O29 Pr2 Cl2 145.2(8) . . ?
O30 Pr2 Cl2 136.2(8) . . ?
O30' Pr2 Cl2 151.7(5) . . ?
O31 Pr2 Cl2 69.5(5) . . ?
O29' Pr2 Cl2 131.4(8) . . ?
P1 O1 Pr1 142.1(3) . . ?
C2 O2 P1 123.3(4) . . ?
C5 O3 P1 119.6(4) . . ?
P2 O4 Pr1 141.3(3) . . ?
C8 O5 P2 122.4(5) . . ?
C11 O6 P2 123.0(5) . . ?
P3 O7 Pr1 145.2(3) . . ?
C15 O8 P3 124.4(5) . . ?
C18 O9 P3 119.2(5) . . ?
P4 O10 Pr1 142.7(3) . . ?
C21 O11 P4 124.5(5) . . ?
C24 O12 P4 127.3(5) . . ?
Pr1 O13 H13F 108.6 . . ?
Pr1 O13 H13G 111.0 . . ?
H13F O13 H13G 108.4 . . ?
Pr1 O14 H14E 106.5 . . ?
Pr1 O14 H14F 135.6 . . ?
H14E O14 H14F 108.6 . . ?
Pr1 O15 H15C 110.3 . . ?
Pr1 O15 H15D 111.2 . . ?
H15C O15 H15D 108.5 . . ?
Pr1 O16 H16F 108.3 . . ?
Pr1 O16 H16G 109.3 . . ?
H16F O16 H16G 108.2 . . ?
P5 O17 Pr2 143.7(3) . . ?
C28 O18 P5 125.3(8) . . ?
C31 O19 P5 122.3(7) . . ?
P6 O20 Pr2 147.3(4) . . ?
C34 O21 P6 119.3(9) . . ?
C37 O22 P6 125.5(8) . . ?
P7 O23 Pr2 143.7(4) . . ?
C41 O24 P7 123.3(9) . . ?
C44 O25 P7 125.6(8) . . ?
P8 O26 Pr2 142.9(3) . . ?
C47 O27 P8 118.8(7) . . ?
C50 O28 P8 124.4(6) . . ?
Pr2 O29 H29K 125.7 . . ?
Pr2 O29 H29L 121.4 . . ?
H29K O29 H29L 107.9 . . ?
Pr2 O29 H29M 168.7 . . ?
H29K O29 H29M 60.4 . . ?
H29L O29 H29M 49.3 . . ?
Pr2 O30 H30I 116.5 . . ?
Pr2 O31 H31C 116.0 . . ?
Pr2 O29' H29L 128.0 . . ?
Pr2 O29' H29M 109.7 . . ?
H29L O29' H29M 48.7 . . ?
Pr2 O29' H29N 128.4 . . ?
H29L O29' H29N 103.3 . . ?
H29M O29' H29N 108.4 . . ?
Pr2 O30' H30L 113.2 . . ?
Pr2 O31' H31C 138.0 . . ?
Pr2 O31' H31F 117.8 . . ?
H31C O31' H31F 103.3 . . ?
O1 P1 O3 115.4(3) . . ?
O1 P1 O2 112.8(3) . . ?
O3 P1 O2 104.0(3) . . ?
O1 P1 C1 113.2(3) . . ?
O3 P1 C1 103.7(3) . . ?
O2 P1 C1 106.9(3) . . ?
O4 P2 O6 113.3(3) . . ?
O4 P2 O5 114.9(3) . . ?
O6 P2 O5 105.0(3) . . ?
O4 P2 C1 112.8(3) . . ?
O6 P2 C1 107.5(3) . . ?
O5 P2 C1 102.5(3) . . ?
O7 P3 O8 112.7(3) . . ?
O7 P3 O9 113.8(3) . . ?
O8 P3 O9 105.5(3) . . ?
O7 P3 C14 112.7(3) . . ?
O8 P3 C14 107.6(3) . . ?
O9 P3 C14 103.8(3) . . ?
O10 P4 O11 114.4(3) . . ?
O10 P4 O12 110.9(3) . . ?
O11 P4 O12 105.6(3) . . ?
O10 P4 C14 113.0(3) . . ?
O11 P4 C14 106.0(3) . . ?
O12 P4 C14 106.2(3) . . ?
O17 P5 O18 115.0(4) . . ?
O17 P5 O19 115.7(4) . . ?
O18 P5 O19 102.0(4) . . ?
O17 P5 C27 111.4(4) . . ?
O18 P5 C27 109.4(4) . . ?
O19 P5 C27 102.3(4) . . ?
O20 P6 O21 115.9(5) . . ?
O20 P6 O22 114.0(4) . . ?
O21 P6 O22 104.9(4) . . ?
O20 P6 C27 111.2(4) . . ?
O21 P6 C27 102.8(5) . . ?
O22 P6 C27 107.2(4) . . ?
O23 P7 O24 115.4(5) . . ?
O23 P7 O25 113.7(4) . . ?
O24 P7 O25 106.1(5) . . ?
O23 P7 C40 111.5(4) . . ?
O24 P7 C40 103.3(4) . . ?
O25 P7 C40 105.9(5) . . ?
O26 P8 O28 113.2(3) . . ?
O26 P8 O27 115.8(3) . . ?
O28 P8 O27 104.5(3) . . ?
O26 P8 C40 112.5(4) . . ?
O28 P8 C40 106.0(4) . . ?
O27 P8 C40 103.8(4) . . ?
P2 C1 P1 113.2(4) . . ?
P2 C1 H1A 108.9 . . ?
P1 C1 H1A 108.9 . . ?
P2 C1 H1B 108.9 . . ?
P1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 O2 107.6(7) . . ?
C3 C2 C4 113.1(8) . . ?
O2 C2 C4 106.5(7) . . ?
C3 C2 H2 109.9 . . ?
O2 C2 H2 109.9 . . ?
C4 C2 H2 109.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C7 109.6(7) . . ?
O3 C5 C6 106.9(7) . . ?
C7 C5 C6 114.1(8) . . ?
O3 C5 H5 108.7 . . ?
C7 C5 H5 108.7 . . ?
C6 C5 H5 108.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 O5 106.5(7) . . ?
C10 C8 C9 116.7(9) . . ?
O5 C8 C9 110.1(8) . . ?
C10 C8 H8 107.7 . . ?
O5 C8 H8 107.7 . . ?
C9 C8 H8 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 O6 109.9(8) . . ?
C12 C11 C13 113.0(9) . . ?
O6 C11 C13 105.9(7) . . ?
C12 C11 H11 109.3 . . ?
O6 C11 H11 109.3 . . ?
C13 C11 H11 109.3 . . ?
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 . . ?
P3 C14 P4 113.2(4) . . ?
P3 C14 H14A 108.9 . . ?
P4 C14 H14A 108.9 . . ?
P3 C14 H14B 108.9 . . ?
P4 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C17 113.7(11) . . ?
C16 C15 O8 105.4(10) . . ?
C17 C15 O8 106.0(10) . . ?
C16 C15 H15 110.5 . . ?
C17 C15 H15 110.5 . . ?
O8 C15 H15 110.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O9 C18 C19 110.3(8) . . ?
O9 C18 C20 106.5(7) . . ?
C19 C18 C20 114.9(8) . . ?
O9 C18 H18 108.3 . . ?
C19 C18 H18 108.3 . . ?
C20 C18 H18 108.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 O11 110.7(8) . . ?
C22 C21 C23 115.6(10) . . ?
O11 C21 C23 103.5(8) . . ?
C22 C21 H21 108.9 . . ?
O11 C21 H21 108.9 . . ?
C23 C21 H21 108.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O12 C24 C26 108.2(8) . . ?
O12 C24 C25 111.9(9) . . ?
C26 C24 C25 113.9(10) . . ?
O12 C24 H24 107.5 . . ?
C26 C24 H24 107.5 . . ?
C25 C24 H24 107.5 . . ?
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 . . ?
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 . . ?
P6 C27 P5 115.2(5) . . ?
P6 C27 H27A 108.5 . . ?
P5 C27 H27A 108.5 . . ?
P6 C27 H27B 108.5 . . ?
P5 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
O18 C28 C29 100(2) . . ?
O18 C28 C30 112(2) . . ?
C29 C28 C30 111(2) . . ?
O18 C28 C30' 122(2) . . ?
C29 C28 C30' 38.3(13) . . ?
C30 C28 C30' 119(3) . . ?
O18 C28 C29' 96(3) . . ?
C29 C28 C29' 86(2) . . ?
C30 C28 C29' 34.1(16) . . ?
C30' C28 C29' 113(3) . . ?
O18 C28 H28 110.9 . . ?
C29 C28 H28 110.9 . . ?
C30 C28 H28 110.9 . . ?
C30' C28 H28 73.5 . . ?
C29' C28 H28 144.1 . . ?
O18 C28 H28' 108.6 . . ?
C29 C28 H28' 145.7 . . ?
C30 C28 H28' 74.7 . . ?
C30' C28 H28' 108.3 . . ?
C29' C28 H28' 108.3 . . ?
H28 C28 H28' 41.3 . . ?
C28 C29 H29A 108.2 . . ?
C28 C29 H29B 109.9 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 110.3 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H28' 36.7 . . ?
C28 C30 H30A 107.0 . . ?
H28' C30 H30A 142.6 . . ?
C28 C30 H30B 110.8 . . ?
H28' C30 H30B 96.4 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 110.6 . . ?
H28' C30 H30C 85.4 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O19 C31 C33 104.8(10) . . ?
O19 C31 C32 109.3(10) . . ?
C33 C31 C32 112.4(12) . . ?
O19 C31 H31 110.1 . . ?
C33 C31 H31 110.1 . . ?
C32 C31 H31 110.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O21 C34 C35 106.3(14) . . ?
O21 C34 C36 109.3(13) . . ?
C35 C34 C36 110.6(16) . . ?
O21 C34 H34 110.2 . . ?
C35 C34 H34 110.2 . . ?
C36 C34 H34 110.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O22 C37 C39' 110(2) . . ?
O22 C37 C38 99.9(18) . . ?
C39' C37 C38 40(2) . . ?
O22 C37 C39 102.7(16) . . ?
C39' C37 C39 70(2) . . ?
C38 C37 C39 110(2) . . ?
O22 C37 C38' 100.9(19) . . ?
C39' C37 C38' 111(3) . . ?
C38 C37 C38' 150(2) . . ?
C39 C37 C38' 43.8(16) . . ?
O22 C37 H37 114.3 . . ?
C39' C37 H37 133.0 . . ?
C38 C37 H37 114.3 . . ?
C39 C37 H37 114.3 . . ?
C38' C37 H37 76.1 . . ?
O22 C37 H37' 111.3 . . ?
C39' C37 H37' 112.1 . . ?
C38 C37 H37' 81.2 . . ?
C39 C37 H37' 141.8 . . ?
C38' C37 H37' 110.8 . . ?
H37 C37 H37' 35.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
P8 C40 P7 115.9(5) . . ?
P8 C40 H40A 108.3 . . ?
P7 C40 H40A 108.3 . . ?
P8 C40 H40B 108.3 . . ?
P7 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
O24 C41 C42' 105(2) . . ?
O24 C41 C43' 106(2) . . ?
C42' C41 C43' 112(3) . . ?
O24 C41 C43 105.9(16) . . ?
C42' C41 C43 41.7(19) . . ?
C43' C41 C43 143(3) . . ?
O24 C41 C42 107.1(15) . . ?
C42' C41 C42 67(2) . . ?
C43' C41 C42 46.8(19) . . ?
C43 C41 C42 106(2) . . ?
O24 C41 H41 112.4 . . ?
C42' C41 H41 140.7 . . ?
C43' C41 H41 70.5 . . ?
C43 C41 H41 112.4 . . ?
C42 C41 H41 112.4 . . ?
O24 C41 H41' 109.6 . . ?
C42' C41 H41' 110.2 . . ?
C43' C41 H41' 113.8 . . ?
C43 C41 H41' 70.9 . . ?
C42 C41 H41' 142.5 . . ?
H41 C41 H41' 44.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
C41 C43 H41' 37.2 . . ?
C41 C43 H43A 109.5 . . ?
H41' C43 H43A 144.7 . . ?
C41 C43 H43B 109.5 . . ?
H41' C43 H43B 96.6 . . ?
C41 C43 H43C 109.5 . . ?
H41' C43 H43C 82.2 . . ?
O25 C44 C45 110(2) . . ?
O25 C44 C45' 110(2) . . ?
C45 C44 C45' 70(2) . . ?
O25 C44 C46 98(2) . . ?
C45 C44 C46 113(3) . . ?
C45' C44 C46 43.2(17) . . ?
O25 C44 C46' 105.5(18) . . ?
C45 C44 C46' 39.7(19) . . ?
C45' C44 C46' 108(3) . . ?
C46 C44 C46' 149(3) . . ?
O25 C44 H44 111.7 . . ?
C45 C44 H44 111.7 . . ?
C45' C44 H44 134.0 . . ?
C46 C44 H44 111.7 . . ?
C46' C44 H44 78.1 . . ?
O25 C44 H44' 109.1 . . ?
C45 C44 H44' 134.7 . . ?
C45' C44 H44' 115.8 . . ?
C46 C44 H44' 82.8 . . ?
C46' C44 H44' 107.5 . . ?
H44 C44 H44' 30.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
O27 C47 C49 108.2(10) . . ?
O27 C47 C48 103.0(11) . . ?
C49 C47 C48 111.3(12) . . ?
O27 C47 H47 111.3 . . ?
C49 C47 H47 111.3 . . ?
C48 C47 H47 111.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O28 C50 C52' 107(4) . . ?
O28 C50 C51' 106(5) . . ?
C52' C50 C51' 113(7) . . ?
O28 C50 C51 106.6(9) . . ?
C52' C50 C51 71(4) . . ?
C51' C50 C51 144(5) . . ?
O28 C50 C52 104.1(9) . . ?
C52' C50 C52 148(4) . . ?
C51' C50 C52 46(5) . . ?
C51 C50 C52 109.8(11) . . ?
O28 C50 H50 112.0 . . ?
C52' C50 H50 45.3 . . ?
C51' C50 H50 68.6 . . ?
C51 C50 H50 112.0 . . ?
C52 C50 H50 112.0 . . ?
O28 C50 H50' 109.5 . . ?
C52' C50 H50' 99.9 . . ?
C51' C50 H50' 120.7 . . ?
C51 C50 H50' 30.8 . . ?
C52 C50 H50' 79.6 . . ?
H50 C50 H50' 131.9 . . ?
C50 C51 H50' 36.3 . . ?
C50 C51 H51A 109.5 . . ?
H50' C51 H51A 80.6 . . ?
C50 C51 H51B 109.5 . . ?
H50' C51 H51B 100.4 . . ?
C50 C51 H51C 109.5 . . ?
H50' C51 H51C 142.2 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
C28 C29' H30A 152.3 . . ?
C28 C29' H29D 109.5 . . ?
C28 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C28 C30' H29A 106.8 . . ?
C28 C30' H29B 94.7 . . ?
H29A C30' H29B 87.7 . . ?
C28 C30' H30D 109.5 . . ?
C28 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C28 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C37 C38' H38D 109.5 . . ?
C37 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C37 C39' H39D 109.5 . . ?
C37 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C37 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C41 C42' H42D 109.5 . . ?
C41 C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C41 C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C41 C43' H43D 109.5 . . ?
C41 C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
C41 C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
C44 C45' H45D 109.5 . . ?
C44 C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C44 C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
C44 C46' H46D 109.5 . . ?
C44 C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
C44 C46' H46F 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C50 C51' H51D 109.5 . . ?
C50 C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C50 C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
C50 C52' H52D 109.5 . . ?
C50 C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C50 C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 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
O7 Pr1 O1 P1 95.7(5) . . . . ?
O4 Pr1 O1 P1 -28.7(4) . . . . ?
O10 Pr1 O1 P1 124.5(5) . . . . ?
O14 Pr1 O1 P1 -163.6(5) . . . . ?
O16 Pr1 O1 P1 -25.6(5) . . . . ?
O13 Pr1 O1 P1 -93.6(4) . . . . ?
O15 Pr1 O1 P1 -153.2(4) . . . . ?
Cl1 Pr1 O1 P1 48.5(4) . . . . ?
O1 Pr1 O4 P2 40.0(4) . . . . ?
O7 Pr1 O4 P2 -101.6(4) . . . . ?
O10 Pr1 O4 P2 -0.9(6) . . . . ?
O14 Pr1 O4 P2 91.9(5) . . . . ?
O16 Pr1 O4 P2 -137.7(5) . . . . ?
O13 Pr1 O4 P2 135.7(5) . . . . ?
O15 Pr1 O4 P2 174.3(4) . . . . ?
Cl1 Pr1 O4 P2 -43.3(4) . . . . ?
O1 Pr1 O7 P3 -1.7(6) . . . . ?
O4 Pr1 O7 P3 104.3(5) . . . . ?
O10 Pr1 O7 P3 -31.5(5) . . . . ?
O14 Pr1 O7 P3 -88.1(5) . . . . ?
O16 Pr1 O7 P3 139.8(5) . . . . ?
O13 Pr1 O7 P3 -169.6(4) . . . . ?
O15 Pr1 O7 P3 -136.4(5) . . . . ?
Cl1 Pr1 O7 P3 46.3(5) . . . . ?
O1 Pr1 O10 P4 -140.1(5) . . . . ?
O7 Pr1 O10 P4 21.7(4) . . . . ?
O4 Pr1 O10 P4 -100.5(5) . . . . ?
O14 Pr1 O10 P4 145.2(5) . . . . ?
O16 Pr1 O10 P4 9.7(6) . . . . ?
O13 Pr1 O10 P4 150.7(4) . . . . ?
O15 Pr1 O10 P4 83.3(5) . . . . ?
Cl1 Pr1 O10 P4 -58.0(4) . . . . ?
O26 Pr2 O17 P5 -158.2(6) . . . . ?
O20 Pr2 O17 P5 -5.1(6) . . . . ?
O23 Pr2 O17 P5 158.0(6) . . . . ?
O31' Pr2 O17 P5 46.7(14) . . . . ?
O29 Pr2 O17 P5 -83.8(9) . . . . ?
O30 Pr2 O17 P5 -29.0(17) . . . . ?
O30' Pr2 O17 P5 -67.5(13) . . . . ?
O31 Pr2 O17 P5 59.7(8) . . . . ?
O29' Pr2 O17 P5 -89.2(11) . . . . ?
Cl2 Pr2 O17 P5 124.0(6) . . . . ?
O26 Pr2 O20 P6 50.0(12) . . . . ?
O17 Pr2 O20 P6 -3.8(9) . . . . ?
O23 Pr2 O20 P6 -172.6(8) . . . . ?
O31' Pr2 O20 P6 -139.1(17) . . . . ?
O29 Pr2 O20 P6 80.8(12) . . . . ?
O30 Pr2 O20 P6 160.2(14) . . . . ?
O30' Pr2 O20 P6 131.6(14) . . . . ?
O31 Pr2 O20 P6 -117.7(11) . . . . ?
O29' Pr2 O20 P6 64.6(12) . . . . ?
Cl2 Pr2 O20 P6 -66.7(10) . . . . ?
O26 Pr2 O23 P7 -27.1(8) . . . . ?
O17 Pr2 O23 P7 19.0(12) . . . . ?
O20 Pr2 O23 P7 176.1(7) . . . . ?
O31' Pr2 O23 P7 142.8(16) . . . . ?
O29 Pr2 O23 P7 -92.1(12) . . . . ?
O30 Pr2 O23 P7 -156.1(14) . . . . ?
O30' Pr2 O23 P7 -125.3(14) . . . . ?
O31 Pr2 O23 P7 123.9(10) . . . . ?
O29' Pr2 O23 P7 -78.9(13) . . . . ?
Cl2 Pr2 O23 P7 53.0(8) . . . . ?
O17 Pr2 O26 P8 -142.7(6) . . . . ?
O20 Pr2 O26 P8 167.0(5) . . . . ?
O23 Pr2 O26 P8 17.2(5) . . . . ?
O31' Pr2 O26 P8 1(2) . . . . ?
O29 Pr2 O26 P8 135.7(10) . . . . ?
O30 Pr2 O26 P8 71.2(10) . . . . ?
O30' Pr2 O26 P8 88.8(9) . . . . ?
O31 Pr2 O26 P8 -31.8(11) . . . . ?
O29' Pr2 O26 P8 151.7(9) . . . . ?
Cl2 Pr2 O26 P8 -64.4(5) . . . . ?
Pr1 O1 P1 O3 115.8(4) . . . . ?
Pr1 O1 P1 O2 -124.9(4) . . . . ?
Pr1 O1 P1 C1 -3.4(5) . . . . ?
C5 O3 P1 O1 47.8(6) . . . . ?
C5 O3 P1 O2 -76.3(6) . . . . ?
C5 O3 P1 C1 172.1(5) . . . . ?
C2 O2 P1 O1 23.5(7) . . . . ?
C2 O2 P1 O3 149.2(6) . . . . ?
C2 O2 P1 C1 -101.5(6) . . . . ?
Pr1 O4 P2 O6 108.4(5) . . . . ?
Pr1 O4 P2 O5 -130.9(4) . . . . ?
Pr1 O4 P2 C1 -14.0(6) . . . . ?
C11 O6 P2 O4 -10.8(7) . . . . ?
C11 O6 P2 O5 -136.8(6) . . . . ?
C11 O6 P2 C1 114.6(6) . . . . ?
C8 O5 P2 O4 -45.0(7) . . . . ?
C8 O5 P2 O6 80.2(6) . . . . ?
C8 O5 P2 C1 -167.7(6) . . . . ?
Pr1 O7 P3 O8 -115.6(5) . . . . ?
Pr1 O7 P3 O9 124.4(5) . . . . ?
Pr1 O7 P3 C14 6.4(6) . . . . ?
C15 O8 P3 O7 14.8(8) . . . . ?
C15 O8 P3 O9 139.5(7) . . . . ?
C15 O8 P3 C14 -110.1(7) . . . . ?
C18 O9 P3 O7 49.7(6) . . . . ?
C18 O9 P3 O8 -74.3(6) . . . . ?
C18 O9 P3 C14 172.6(6) . . . . ?
Pr1 O10 P4 O11 -113.2(5) . . . . ?
Pr1 O10 P4 O12 127.5(4) . . . . ?
Pr1 O10 P4 C14 8.3(6) . . . . ?
C21 O11 P4 O10 3.0(8) . . . . ?
C21 O11 P4 O12 125.3(7) . . . . ?
C21 O11 P4 C14 -122.2(7) . . . . ?
C24 O12 P4 O10 160.9(7) . . . . ?
C24 O12 P4 O11 36.4(8) . . . . ?
C24 O12 P4 C14 -75.9(8) . . . . ?
Pr2 O17 P5 O18 155.9(6) . . . . ?
Pr2 O17 P5 O19 -85.5(7) . . . . ?
Pr2 O17 P5 C27 30.8(8) . . . . ?
C28 O18 P5 O17 -35.3(10) . . . . ?
C28 O18 P5 O19 -161.3(8) . . . . ?
C28 O18 P5 C27 90.9(9) . . . . ?
C31 O19 P5 O17 -56.1(9) . . . . ?
C31 O19 P5 O18 69.4(8) . . . . ?
C31 O19 P5 C27 -177.4(8) . . . . ?
Pr2 O20 P6 O21 100.2(9) . . . . ?
Pr2 O20 P6 O22 -137.9(8) . . . . ?
Pr2 O20 P6 C27 -16.6(11) . . . . ?
C34 O21 P6 O20 47.5(10) . . . . ?
C34 O21 P6 O22 -79.0(9) . . . . ?
C34 O21 P6 C27 168.9(9) . . . . ?
C37 O22 P6 O20 20.5(12) . . . . ?
C37 O22 P6 O21 148.2(11) . . . . ?
C37 O22 P6 C27 -103.0(11) . . . . ?
Pr2 O23 P7 O24 121.3(8) . . . . ?
Pr2 O23 P7 O25 -115.8(8) . . . . ?
Pr2 O23 P7 C40 3.8(10) . . . . ?
C41 O24 P7 O23 46.4(12) . . . . ?
C41 O24 P7 O25 -80.4(11) . . . . ?
C41 O24 P7 C40 168.4(10) . . . . ?
C44 O25 P7 O23 25.9(13) . . . . ?
C44 O25 P7 O24 153.7(11) . . . . ?
C44 O25 P7 C40 -96.9(11) . . . . ?
Pr2 O26 P8 O28 131.9(5) . . . . ?
Pr2 O26 P8 O27 -107.5(6) . . . . ?
Pr2 O26 P8 C40 11.7(7) . . . . ?
C50 O28 P8 O26 -31.7(8) . . . . ?
C50 O28 P8 O27 -158.6(7) . . . . ?
C50 O28 P8 C40 92.0(8) . . . . ?
C47 O27 P8 O26 -47.2(9) . . . . ?
C47 O27 P8 O28 78.1(8) . . . . ?
C47 O27 P8 C40 -170.9(8) . . . . ?
O4 P2 C1 P1 -39.1(5) . . . . ?
O6 P2 C1 P1 -164.7(4) . . . . ?
O5 P2 C1 P1 85.0(4) . . . . ?
O1 P1 C1 P2 46.7(5) . . . . ?
O3 P1 C1 P2 -79.0(4) . . . . ?
O2 P1 C1 P2 171.5(3) . . . . ?
P1 O2 C2 C3 116.5(7) . . . . ?
P1 O2 C2 C4 -122.0(7) . . . . ?
P1 O3 C5 C7 -101.5(7) . . . . ?
P1 O3 C5 C6 134.3(6) . . . . ?
P2 O5 C8 C10 -126.0(8) . . . . ?
P2 O5 C8 C9 106.6(8) . . . . ?
P2 O6 C11 C12 102.5(8) . . . . ?
P2 O6 C11 C13 -135.1(7) . . . . ?
O7 P3 C14 P4 41.4(5) . . . . ?
O8 P3 C14 P4 166.2(4) . . . . ?
O9 P3 C14 P4 -82.3(4) . . . . ?
O10 P4 C14 P3 -46.6(5) . . . . ?
O11 P4 C14 P3 79.5(4) . . . . ?
O12 P4 C14 P3 -168.5(4) . . . . ?
P3 O8 C15 C16 126.7(8) . . . . ?
P3 O8 C15 C17 -112.5(9) . . . . ?
P3 O9 C18 C19 -115.2(8) . . . . ?
P3 O9 C18 C20 119.5(7) . . . . ?
P4 O11 C21 C22 -81.3(10) . . . . ?
P4 O11 C21 C23 154.2(7) . . . . ?
P4 O12 C24 C26 143.5(8) . . . . ?
P4 O12 C24 C25 -90.3(11) . . . . ?
O20 P6 C27 P5 44.5(7) . . . . ?
O21 P6 C27 P5 -80.1(6) . . . . ?
O22 P6 C27 P5 169.6(5) . . . . ?
O17 P5 C27 P6 -50.3(7) . . . . ?
O18 P5 C27 P6 -178.5(5) . . . . ?
O19 P5 C27 P6 73.9(6) . . . . ?
P5 O18 C28 C29 106(2) . . . . ?
P5 O18 C28 C30 -136(3) . . . . ?
P5 O18 C28 C30' 72(4) . . . . ?
P5 O18 C28 C29' -167(3) . . . . ?
P5 O19 C31 C33 128.6(9) . . . . ?
P5 O19 C31 C32 -110.7(11) . . . . ?
P6 O21 C34 C35 -134.8(11) . . . . ?
P6 O21 C34 C36 105.8(14) . . . . ?
P6 O22 C37 C39' 151(3) . . . . ?
P6 O22 C37 C38 110(2) . . . . ?
P6 O22 C37 C39 -137(2) . . . . ?
P6 O22 C37 C38' -92(3) . . . . ?
O26 P8 C40 P7 -47.1(6) . . . . ?
O28 P8 C40 P7 -171.3(4) . . . . ?
O27 P8 C40 P7 78.9(5) . . . . ?
O23 P7 C40 P8 40.6(7) . . . . ?
O24 P7 C40 P8 -83.9(6) . . . . ?
O25 P7 C40 P8 164.7(5) . . . . ?
P7 O24 C41 C42' -163(3) . . . . ?
P7 O24 C41 C43' 78(4) . . . . ?
P7 O24 C41 C43 -120(2) . . . . ?
P7 O24 C41 C42 127(2) . . . . ?
P7 O25 C44 C45 147(4) . . . . ?
P7 O25 C44 C45' -138(4) . . . . ?
P7 O25 C44 C46 -95(3) . . . . ?
P7 O25 C44 C46' 105(3) . . . . ?
P8 O27 C47 C49 -116.7(10) . . . . ?
P8 O27 C47 C48 125.3(10) . . . . ?
P8 O28 C50 C52' -34(4) . . . . ?
P8 O28 C50 C51' 87(6) . . . . ?
P8 O28 C50 C51 -108.7(9) . . . . ?
P8 O28 C50 C52 135.2(9) . . . . ?

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
1 -0.004 0.500 0.000 532.3 32.6
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         2.281
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.109
####################################################################### 
# 
# 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_081026f
_database_code_depnum_ccdc_archive 'CCDC 707117'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H66 Cl3 La O16 P4'
_chemical_formula_weight         1003.93

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'
P P 0.1023 0.0942 '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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.2667(11)
_cell_length_b                   13.8644(13)
_cell_length_c                   16.750(2)
_cell_angle_alpha                99.0390(10)
_cell_angle_beta                 108.566(2)
_cell_angle_gamma                110.314(2)
_cell_volume                     2414.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5369
_cell_measurement_theta_min      2.416
_cell_measurement_theta_max      27.299

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1036
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5768
_exptl_absorpt_correction_T_max  0.7900
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12576
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.01
_reflns_number_total             8371
_reflns_number_gt                6625
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0755P)²+3.4352P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8371
_refine_ls_number_parameters     467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1478
_refine_ls_wR_factor_gt          0.1273
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
La1 La 0.28468(3) 0.60181(2) 0.19749(2) 0.02927(12) Uani 1 1 d . . .
Cl1 Cl 0.44914(16) 0.63531(13) 0.37868(10) 0.0506(4) Uani 1 1 d . . .
Cl2 Cl 0.17785(17) 0.65639(14) 0.90977(11) 0.0539(4) Uani 1 1 d . . .
Cl3 Cl 0.05071(18) 0.28756(16) 0.87997(13) 0.0590(5) Uani 1 1 d . . .
O1 O 0.1908(4) 0.4310(3) 0.2339(3) 0.0413(10) Uani 1 1 d . . .
O2 O 0.1835(4) 0.3228(4) 0.3429(3) 0.0494(11) Uani 1 1 d . . .
O3 O 0.1407(4) 0.2301(3) 0.1913(3) 0.0444(10) Uani 1 1 d . . .
O4 O 0.4064(4) 0.4871(3) 0.1809(3) 0.0427(10) Uani 1 1 d . . .
O5 O 0.5892(4) 0.4429(4) 0.2716(3) 0.0456(10) Uani 1 1 d . . .
O6 O 0.4067(4) 0.3019(3) 0.1411(3) 0.0477(11) Uani 1 1 d . . .
O7 O 0.2774(4) 0.7623(3) 0.2890(3) 0.0422(10) Uani 1 1 d . . .
O8 O 0.3402(5) 0.8600(4) 0.4490(3) 0.0563(12) Uani 1 1 d . . .
O9 O 0.3500(4) 0.9678(3) 0.3452(3) 0.0517(11) Uani 1 1 d . . .
O10 O 0.4868(4) 0.7690(3) 0.2321(3) 0.0434(10) Uani 1 1 d . . .
O11 O 0.5450(5) 0.9717(4) 0.2561(3) 0.0572(12) Uani 1 1 d . . .
O12 O 0.7074(4) 0.9138(4) 0.3308(4) 0.0638(14) Uani 1 1 d . . .
O13 O 0.1969(4) 0.7108(3) 0.1034(3) 0.0458(10) Uani 1 1 d . . .
H13F H 0.1877 0.6957 0.0499 0.055 Uiso 1 1 d R . .
H13G H 0.1282 0.7104 0.1050 0.055 Uiso 1 1 d R . .
O14 O 0.3396(5) 0.5945(4) 0.0583(3) 0.0584(13) Uani 1 1 d . . .
H14C H 0.3375 0.6554 0.0600 0.070 Uiso 1 1 d R . .
H14A H 0.2868 0.5532 0.0067 0.070 Uiso 1 1 d R . .
O15 O 0.1024(5) 0.4539(4) 0.0550(3) 0.0625(13) Uani 1 1 d . . .
H15C H 0.0360 0.4293 0.0652 0.075 Uiso 1 1 d R . .
H15D H 0.0913 0.4107 0.0080 0.075 Uiso 1 1 d R . .
O16 O 0.0671(4) 0.5663(4) 0.2046(3) 0.0514(11) Uani 1 1 d . . .
H16F H 0.0067 0.5038 0.1773 0.062 Uiso 1 1 d R . .
H16G H 0.0430 0.6118 0.1855 0.062 Uiso 1 1 d R . .
P1 P 0.21649(14) 0.34259(12) 0.26222(10) 0.0354(3) Uani 1 1 d . . .
P2 P 0.44441(14) 0.40588(12) 0.21536(10) 0.0364(3) Uani 1 1 d . . .
P3 P 0.36128(15) 0.86335(12) 0.36204(10) 0.0372(4) Uani 1 1 d . . .
P4 P 0.56208(15) 0.87951(12) 0.29426(11) 0.0406(4) Uani 1 1 d . . .
C1 C 0.3787(6) 0.3647(5) 0.2931(4) 0.0410(14) Uani 1 1 d . . .
H1 H 0.4254 0.3557 0.3450 0.049 Uiso 1 1 calc R . .
C2 C 0.1933(7) 0.4097(7) 0.4111(5) 0.064(2) Uani 1 1 d . . .
H2 H 0.2212 0.4767 0.3954 0.077 Uiso 1 1 calc R . .
C3 C 0.0677(11) 0.3847(11) 0.4094(8) 0.130(5) Uani 1 1 d . . .
H3A H 0.0394 0.3203 0.4261 0.195 Uiso 1 1 calc R . .
H3B H 0.0100 0.3737 0.3508 0.195 Uiso 1 1 calc R . .
H3C H 0.0702 0.4434 0.4500 0.195 Uiso 1 1 calc R . .
C4 C 0.2856(11) 0.4248(11) 0.4954(7) 0.128(5) Uani 1 1 d . . .
H4A H 0.3018 0.4898 0.5366 0.193 Uiso 1 1 calc R . .
H4B H 0.3630 0.4302 0.4900 0.193 Uiso 1 1 calc R . .
H4C H 0.2541 0.3645 0.5161 0.193 Uiso 1 1 calc R . .
C5 C 0.0006(6) 0.1903(5) 0.1431(5) 0.0532(17) Uani 1 1 d . . .
H5 H -0.0225 0.2510 0.1502 0.064 Uiso 1 1 calc R . .
C6 C -0.0341(8) 0.1421(7) 0.0484(5) 0.075(2) Uani 1 1 d . . .
H6A H 0.0096 0.1957 0.0259 0.112 Uiso 1 1 calc R . .
H6B H -0.1241 0.1160 0.0165 0.112 Uiso 1 1 calc R . .
H6C H -0.0103 0.0833 0.0413 0.112 Uiso 1 1 calc R . .
C7 C -0.0638(8) 0.1096(7) 0.1841(6) 0.084(3) Uani 1 1 d . . .
H7A H -0.0399 0.0507 0.1782 0.125 Uiso 1 1 calc R . .
H7B H -0.1543 0.0828 0.1543 0.125 Uiso 1 1 calc R . .
H7C H -0.0377 0.1445 0.2455 0.125 Uiso 1 1 calc R . .
C8 C 0.3207(6) 0.2755(6) 0.0491(4) 0.0519(17) Uani 1 1 d . . .
H8 H 0.2553 0.3014 0.0473 0.062 Uiso 1 1 calc R . .
C9 C 0.3938(9) 0.3292(7) -0.0009(6) 0.083(3) Uani 1 1 d . . .
H9A H 0.4307 0.4060 0.0246 0.124 Uiso 1 1 calc R . .
H9B H 0.3375 0.3097 -0.0616 0.124 Uiso 1 1 calc R . .
H9C H 0.4600 0.3060 0.0026 0.124 Uiso 1 1 calc R . .
C10 C 0.2595(9) 0.1555(7) 0.0129(6) 0.084(3) Uani 1 1 d . . .
H10A H 0.3234 0.1297 0.0159 0.125 Uiso 1 1 calc R . .
H10B H 0.2010 0.1343 -0.0474 0.125 Uiso 1 1 calc R . .
H10C H 0.2146 0.1252 0.0471 0.125 Uiso 1 1 calc R . .
C11 C 0.6847(6) 0.4534(6) 0.2350(5) 0.0495(16) Uani 1 1 d . . .
H11 H 0.6478 0.3913 0.1824 0.059 Uiso 1 1 calc R . .
C12 C 0.7159(9) 0.5521(8) 0.2071(7) 0.095(3) Uani 1 1 d . . .
H12A H 0.6408 0.5480 0.1625 0.142 Uiso 1 1 calc R . .
H12B H 0.7791 0.5583 0.1835 0.142 Uiso 1 1 calc R . .
H12C H 0.7481 0.6141 0.2570 0.142 Uiso 1 1 calc R . .
C13 C 0.7926(8) 0.4460(9) 0.3014(6) 0.084(3) Uani 1 1 d . . .
H13A H 0.8353 0.5093 0.3516 0.127 Uiso 1 1 calc R . .
H13B H 0.8510 0.4406 0.2759 0.127 Uiso 1 1 calc R . .
H13C H 0.7616 0.3833 0.3196 0.127 Uiso 1 1 calc R . .
C14 C 0.5250(6) 0.8990(5) 0.3889(4) 0.0436(15) Uani 1 1 d . . .
H14 H 0.5858 0.9254 0.4466 0.052 Uiso 1 1 calc R . .
C15 C 0.2754(7) 0.7600(6) 0.4668(5) 0.063(2) Uani 1 1 d . . .
H15 H 0.2675 0.6982 0.4240 0.076 Uiso 1 1 calc R . .
C16 C 0.3552(12) 0.7674(9) 0.5563(7) 0.122(4) Uani 1 1 d . . .
H16A H 0.4390 0.7799 0.5601 0.183 Uiso 1 1 calc R . .
H16B H 0.3187 0.7013 0.5689 0.183 Uiso 1 1 calc R . .
H16C H 0.3601 0.8260 0.5985 0.183 Uiso 1 1 calc R . .
C17 C 0.1476(11) 0.7517(10) 0.4552(9) 0.132(5) Uani 1 1 d . . .
H17A H 0.1532 0.8218 0.4787 0.198 Uiso 1 1 calc R . .
H17B H 0.1137 0.7042 0.4858 0.198 Uiso 1 1 calc R . .
H17C H 0.0928 0.7236 0.3934 0.198 Uiso 1 1 calc R . .
C18 C 0.2274(7) 0.9717(6) 0.3002(5) 0.0581(19) Uani 1 1 d . . .
H18 H 0.1575 0.9010 0.2850 0.070 Uiso 1 1 calc R . .
C19 C 0.2188(9) 1.0542(8) 0.3647(6) 0.086(3) Uani 1 1 d . . .
H19A H 0.2142 1.0295 0.4145 0.128 Uiso 1 1 calc R . .
H19B H 0.1440 1.0645 0.3365 0.128 Uiso 1 1 calc R . .
H19C H 0.2925 1.1212 0.3844 0.128 Uiso 1 1 calc R . .
C20 C 0.2288(10) 1.0003(8) 0.2175(6) 0.093(3) Uani 1 1 d . . .
H20A H 0.2950 1.0710 0.2329 0.139 Uiso 1 1 calc R . .
H20B H 0.1483 0.9995 0.1845 0.139 Uiso 1 1 calc R . .
H20C H 0.2438 0.9488 0.1822 0.139 Uiso 1 1 calc R . .
C21 C 0.5721(8) 0.9950(7) 0.1809(6) 0.071(2) Uani 1 1 d . . .
H21 H 0.6447 0.9796 0.1822 0.086 Uiso 1 1 calc R . .
C22 C 0.4641(11) 0.9262(9) 0.0962(7) 0.122(4) Uani 1 1 d . . .
H22A H 0.4319 0.8529 0.0975 0.183 Uiso 1 1 calc R . .
H22B H 0.4918 0.9300 0.0488 0.183 Uiso 1 1 calc R . .
H22C H 0.3982 0.9508 0.0873 0.183 Uiso 1 1 calc R . .
C23 C 0.6120(12) 1.1125(8) 0.1950(7) 0.111(4) Uani 1 1 d . . .
H23A H 0.5434 1.1303 0.1962 0.167 Uiso 1 1 calc R . .
H23B H 0.6340 1.1316 0.1477 0.167 Uiso 1 1 calc R . .
H23C H 0.6843 1.1516 0.2502 0.167 Uiso 1 1 calc R . .
C24 C 0.7647(7) 0.8387(6) 0.3246(6) 0.062(2) Uani 1 1 d . . .
H24 H 0.6973 0.7654 0.2946 0.074 Uiso 1 1 calc R . .
C25 C 0.8401(12) 0.8648(10) 0.2741(8) 0.117(4) Uani 1 1 d . . .
H25A H 0.7853 0.8444 0.2129 0.176 Uiso 1 1 calc R . .
H25B H 0.8926 0.8264 0.2809 0.176 Uiso 1 1 calc R . .
H25C H 0.8928 0.9410 0.2947 0.176 Uiso 1 1 calc R . .
C26 C 0.8404(13) 0.8446(11) 0.4128(8) 0.140(5) Uani 1 1 d . . .
H26A H 0.8706 0.7894 0.4099 0.211 Uiso 1 1 calc R . .
H26B H 0.7894 0.8343 0.4467 0.211 Uiso 1 1 calc R . .
H26C H 0.9115 0.9141 0.4406 0.211 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O1 2.513(4) . ?
La1 O7 2.542(4) . ?
La1 O10 2.555(4) . ?
La1 O4 2.571(4) . ?
La1 O16 2.586(4) . ?
La1 O13 2.592(4) . ?
La1 O15 2.604(4) . ?
La1 O14 2.622(4) . ?
La1 Cl1 2.9161(16) . ?
O1 P1 1.477(4) . ?
O2 C2 1.466(9) . ?
O2 P1 1.566(5) . ?
O3 C5 1.493(8) . ?
O3 P1 1.555(4) . ?
O4 P2 1.489(4) . ?
O5 C11 1.461(7) . ?
O5 P2 1.566(4) . ?
O6 C8 1.463(8) . ?
O6 P2 1.564(5) . ?
O7 P3 1.475(4) . ?
O8 C15 1.469(8) . ?
O8 P3 1.563(5) . ?
O9 C18 1.477(8) . ?
O9 P3 1.561(4) . ?
O10 P4 1.479(4) . ?
O11 C21 1.457(9) . ?
O11 P4 1.563(5) . ?
O12 C24 1.453(9) . ?
O12 P4 1.550(5) . ?
O13 H13F 0.8500 . ?
O13 H13G 0.8500 . ?
O14 H14C 0.8503 . ?
O14 H14A 0.8503 . ?
O15 H15C 0.8500 . ?
O15 H15D 0.8500 . ?
O16 H16F 0.8500 . ?
O16 H16G 0.8501 . ?
P1 C1 1.786(6) . ?
P2 C1 1.804(6) . ?
P3 C14 1.774(6) . ?
P4 C14 1.790(6) . ?
C1 H1 0.9300 . ?
C2 C4 1.430(12) . ?
C2 C3 1.447(13) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.477(11) . ?
C5 C7 1.523(10) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C10 1.492(10) . ?
C8 C9 1.507(10) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.480(11) . ?
C11 C13 1.481(10) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9300 . ?
C15 C16 1.471(13) . ?
C15 C17 1.477(13) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.503(11) . ?
C18 C20 1.503(12) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.476(13) . ?
C21 C23 1.483(12) . ?
C21 H21 0.9800 . ?
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 1.436(13) . ?
C24 C26 1.446(14) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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 La1 O7 112.86(14) . . ?
O1 La1 O10 145.69(14) . . ?
O7 La1 O10 71.81(13) . . ?
O1 La1 O4 70.77(13) . . ?
O7 La1 O4 148.26(14) . . ?
O10 La1 O4 88.18(13) . . ?
O1 La1 O16 66.66(13) . . ?
O7 La1 O16 65.23(14) . . ?
O10 La1 O16 135.55(14) . . ?
O4 La1 O16 135.43(13) . . ?
O1 La1 O13 135.91(13) . . ?
O7 La1 O13 66.87(13) . . ?
O10 La1 O13 78.10(14) . . ?
O4 La1 O13 133.93(13) . . ?
O16 La1 O13 75.24(14) . . ?
O1 La1 O15 70.47(15) . . ?
O7 La1 O15 127.25(15) . . ?
O10 La1 O15 135.70(15) . . ?
O4 La1 O15 84.28(15) . . ?
O16 La1 O15 69.85(15) . . ?
O13 La1 O15 76.34(15) . . ?
O1 La1 O14 119.91(15) . . ?
O7 La1 O14 126.24(14) . . ?
O10 La1 O14 70.80(15) . . ?
O4 La1 O14 65.25(14) . . ?
O16 La1 O14 128.18(15) . . ?
O13 La1 O14 68.69(14) . . ?
O15 La1 O14 66.42(16) . . ?
O1 La1 Cl1 73.54(10) . . ?
O7 La1 Cl1 75.23(10) . . ?
O10 La1 Cl1 75.26(10) . . ?
O4 La1 Cl1 75.98(10) . . ?
O16 La1 Cl1 103.39(11) . . ?
O13 La1 Cl1 138.81(10) . . ?
O15 La1 Cl1 142.99(12) . . ?
O14 La1 Cl1 128.28(11) . . ?
P1 O1 La1 144.1(2) . . ?
C2 O2 P1 122.5(4) . . ?
C5 O3 P1 118.8(4) . . ?
P2 O4 La1 142.3(2) . . ?
C11 O5 P2 124.7(4) . . ?
C8 O6 P2 124.0(4) . . ?
P3 O7 La1 141.0(2) . . ?
C15 O8 P3 123.9(4) . . ?
C18 O9 P3 123.2(4) . . ?
P4 O10 La1 139.4(2) . . ?
C21 O11 P4 124.6(5) . . ?
C24 O12 P4 123.8(4) . . ?
La1 O13 H13F 116.9 . . ?
La1 O13 H13G 113.4 . . ?
H13F O13 H13G 108.5 . . ?
La1 O14 H14C 87.8 . . ?
La1 O14 H14A 123.4 . . ?
H14C O14 H14A 105.2 . . ?
La1 O15 H15C 108.4 . . ?
La1 O15 H15D 140.4 . . ?
H15C O15 H15D 108.3 . . ?
La1 O16 H16F 118.3 . . ?
La1 O16 H16G 108.0 . . ?
H16F O16 H16G 108.1 . . ?
O1 P1 O3 115.2(2) . . ?
O1 P1 O2 113.3(2) . . ?
O3 P1 O2 103.9(2) . . ?
O1 P1 C1 113.1(3) . . ?
O3 P1 C1 104.1(3) . . ?
O2 P1 C1 106.4(3) . . ?
O4 P2 O6 113.3(2) . . ?
O4 P2 O5 117.0(3) . . ?
O6 P2 O5 104.3(2) . . ?
O4 P2 C1 112.6(3) . . ?
O6 P2 C1 107.8(3) . . ?
O5 P2 C1 100.6(3) . . ?
O7 P3 O9 116.3(3) . . ?
O7 P3 O8 113.1(3) . . ?
O9 P3 O8 104.4(3) . . ?
O7 P3 C14 113.3(3) . . ?
O9 P3 C14 101.5(3) . . ?
O8 P3 C14 107.1(3) . . ?
O10 P4 O12 113.6(3) . . ?
O10 P4 O11 115.7(3) . . ?
O12 P4 O11 104.0(3) . . ?
O10 P4 C14 113.6(3) . . ?
O12 P4 C14 105.9(3) . . ?
O11 P4 C14 103.0(3) . . ?
P1 C1 P2 114.4(3) . . ?
P1 C1 H1 122.8 . . ?
P2 C1 H1 122.8 . . ?
C4 C2 C3 113.6(9) . . ?
C4 C2 O2 110.9(8) . . ?
C3 C2 O2 107.9(7) . . ?
C4 C2 H2 108.1 . . ?
C3 C2 H2 108.1 . . ?
O2 C2 H2 108.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 O3 108.5(6) . . ?
C6 C5 C7 112.7(6) . . ?
O3 C5 C7 107.7(6) . . ?
C6 C5 H5 109.3 . . ?
O3 C5 H5 109.3 . . ?
C7 C5 H5 109.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O6 C8 C10 106.5(6) . . ?
O6 C8 C9 109.9(6) . . ?
C10 C8 C9 112.7(7) . . ?
O6 C8 H8 109.2 . . ?
C10 C8 H8 109.2 . . ?
C9 C8 H8 109.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 C12 110.3(6) . . ?
O5 C11 C13 107.2(6) . . ?
C12 C11 C13 115.8(7) . . ?
O5 C11 H11 107.8 . . ?
C12 C11 H11 107.8 . . ?
C13 C11 H11 107.8 . . ?
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 . . ?
P3 C14 P4 113.5(4) . . ?
P3 C14 H14 123.2 . . ?
P4 C14 H14 123.2 . . ?
O8 C15 C16 107.0(7) . . ?
O8 C15 C17 106.7(8) . . ?
C16 C15 C17 114.6(9) . . ?
O8 C15 H15 109.5 . . ?
C16 C15 H15 109.5 . . ?
C17 C15 H15 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O9 C18 C19 106.3(6) . . ?
O9 C18 C20 107.0(7) . . ?
C19 C18 C20 113.7(7) . . ?
O9 C18 H18 109.9 . . ?
C19 C18 H18 109.9 . . ?
C20 C18 H18 109.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O11 C21 C22 111.8(7) . . ?
O11 C21 C23 107.0(7) . . ?
C22 C21 C23 114.5(9) . . ?
O11 C21 H21 107.8 . . ?
C22 C21 H21 107.8 . . ?
C23 C21 H21 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 111.6(9) . . ?
C25 C24 O12 109.5(8) . . ?
C26 C24 O12 108.6(8) . . ?
C25 C24 H24 109.0 . . ?
C26 C24 H24 109.0 . . ?
O12 C24 H24 109.0 . . ?
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 . . ?

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
O7 La1 O1 P1 -124.1(4) . . . . ?
O10 La1 O1 P1 -33.1(6) . . . . ?
O4 La1 O1 P1 22.1(4) . . . . ?
O16 La1 O1 P1 -171.5(5) . . . . ?
O13 La1 O1 P1 156.1(4) . . . . ?
O15 La1 O1 P1 112.7(5) . . . . ?
O14 La1 O1 P1 66.6(5) . . . . ?
Cl1 La1 O1 P1 -58.5(4) . . . . ?
O1 La1 O4 P2 -29.2(4) . . . . ?
O7 La1 O4 P2 73.4(5) . . . . ?
O10 La1 O4 P2 123.2(4) . . . . ?
O16 La1 O4 P2 -47.0(5) . . . . ?
O13 La1 O4 P2 -165.3(4) . . . . ?
O15 La1 O4 P2 -100.5(4) . . . . ?
O14 La1 O4 P2 -167.2(5) . . . . ?
Cl1 La1 O4 P2 47.9(4) . . . . ?
O1 La1 O7 P3 108.0(4) . . . . ?
O10 La1 O7 P3 -35.7(4) . . . . ?
O4 La1 O7 P3 17.9(6) . . . . ?
O16 La1 O7 P3 156.0(4) . . . . ?
O13 La1 O7 P3 -120.2(4) . . . . ?
O15 La1 O7 P3 -169.8(4) . . . . ?
O14 La1 O7 P3 -83.6(4) . . . . ?
Cl1 La1 O7 P3 43.4(4) . . . . ?
O1 La1 O10 P4 -86.2(5) . . . . ?
O7 La1 O10 P4 18.0(4) . . . . ?
O4 La1 O10 P4 -137.0(4) . . . . ?
O16 La1 O10 P4 33.2(5) . . . . ?
O13 La1 O10 P4 87.3(4) . . . . ?
O15 La1 O10 P4 143.1(4) . . . . ?
O14 La1 O10 P4 158.6(4) . . . . ?
Cl1 La1 O10 P4 -61.0(4) . . . . ?
La1 O1 P1 O3 -111.5(4) . . . . ?
La1 O1 P1 O2 129.2(4) . . . . ?
La1 O1 P1 C1 8.0(5) . . . . ?
C5 O3 P1 O1 -49.1(5) . . . . ?
C5 O3 P1 O2 75.3(5) . . . . ?
C5 O3 P1 C1 -173.5(4) . . . . ?
C2 O2 P1 O1 -31.0(6) . . . . ?
C2 O2 P1 O3 -156.6(5) . . . . ?
C2 O2 P1 C1 93.9(5) . . . . ?
La1 O4 P2 O6 126.9(4) . . . . ?
La1 O4 P2 O5 -111.6(4) . . . . ?
La1 O4 P2 C1 4.2(5) . . . . ?
C8 O6 P2 O4 -11.9(6) . . . . ?
C8 O6 P2 O5 -140.3(5) . . . . ?
C8 O6 P2 C1 113.4(5) . . . . ?
C11 O5 P2 O4 -77.5(5) . . . . ?
C11 O5 P2 O6 48.6(5) . . . . ?
C11 O5 P2 C1 160.2(5) . . . . ?
La1 O7 P3 O9 128.6(4) . . . . ?
La1 O7 P3 O8 -110.6(4) . . . . ?
La1 O7 P3 C14 11.5(5) . . . . ?
C18 O9 P3 O7 41.5(6) . . . . ?
C18 O9 P3 O8 -83.9(5) . . . . ?
C18 O9 P3 C14 164.9(5) . . . . ?
C15 O8 P3 O7 17.9(6) . . . . ?
C15 O8 P3 O9 145.3(6) . . . . ?
C15 O8 P3 C14 -107.5(6) . . . . ?
La1 O10 P4 O12 137.8(4) . . . . ?
La1 O10 P4 O11 -102.0(4) . . . . ?
La1 O10 P4 C14 16.8(5) . . . . ?
C24 O12 P4 O10 -15.4(7) . . . . ?
C24 O12 P4 O11 -141.9(6) . . . . ?
C24 O12 P4 C14 109.9(6) . . . . ?
C21 O11 P4 O10 -59.6(6) . . . . ?
C21 O11 P4 O12 65.7(6) . . . . ?
C21 O11 P4 C14 175.9(6) . . . . ?
O1 P1 C1 P2 -47.8(4) . . . . ?
O3 P1 C1 P2 77.9(4) . . . . ?
O2 P1 C1 P2 -172.7(3) . . . . ?
O4 P2 C1 P1 42.2(4) . . . . ?
O6 P2 C1 P1 -83.5(4) . . . . ?
O5 P2 C1 P1 167.5(3) . . . . ?
P1 O2 C2 C4 -117.4(8) . . . . ?
P1 O2 C2 C3 117.6(8) . . . . ?
P1 O3 C5 C6 136.4(5) . . . . ?
P1 O3 C5 C7 -101.4(6) . . . . ?
P2 O6 C8 C10 -152.0(5) . . . . ?
P2 O6 C8 C9 85.7(7) . . . . ?
P2 O5 C11 C12 75.7(8) . . . . ?
P2 O5 C11 C13 -157.4(6) . . . . ?
O7 P3 C14 P4 42.2(4) . . . . ?
O9 P3 C14 P4 -83.3(4) . . . . ?
O8 P3 C14 P4 167.5(3) . . . . ?
O10 P4 C14 P3 -54.3(4) . . . . ?
O12 P4 C14 P3 -179.5(3) . . . . ?
O11 P4 C14 P3 71.6(4) . . . . ?
P3 O8 C15 C16 132.5(7) . . . . ?
P3 O8 C15 C17 -104.4(8) . . . . ?
P3 O9 C18 C19 120.5(6) . . . . ?
P3 O9 C18 C20 -117.7(6) . . . . ?
P4 O11 C21 C22 84.2(10) . . . . ?
P4 O11 C21 C23 -149.8(7) . . . . ?
P4 O12 C24 C25 118.8(8) . . . . ?
P4 O12 C24 C26 -119.1(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.916
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.139
####################################################################### 
# 
# 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_111115i
_database_code_depnum_ccdc_archive 'CCDC 891950'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H68 Cl3 La O16 P4'
_chemical_formula_weight         1005.94

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.8000(12)
_cell_length_b                   16.7321(14)
_cell_length_c                   22.430(2)
_cell_angle_alpha                107.433(2)
_cell_angle_beta                 97.1030(10)
_cell_angle_gamma                98.8000(10)
_cell_volume                     4803.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5888
_cell_measurement_theta_min      2.524
_cell_measurement_theta_max      27.254

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6106
_exptl_absorpt_correction_T_max  0.7300
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24293
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0978
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         25.02
_reflns_number_total             16704
_reflns_number_gt                6499
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0410P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16704
_refine_ls_number_parameters     933
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
La1 La 0.45962(8) 0.05522(7) 0.35766(5) 0.0269(3) Uani 1 1 d . . .
La2 La 0.04056(8) 0.44485(8) 0.14225(5) 0.0306(3) Uani 1 1 d . . .
Cl1 Cl 0.4105(4) 0.1544(4) 0.2756(2) 0.0545(15) Uani 1 1 d . . .
Cl2 Cl 0.0890(3) 0.3462(3) 0.2249(2) 0.0474(14) Uani 1 1 d . . .
Cl3 Cl 0.9327(4) 0.6794(3) 0.0889(2) 0.0523(15) Uani 1 1 d . . .
Cl4 Cl 0.2622(4) 0.8546(4) 0.4747(3) 0.0647(17) Uani 1 1 d . . .
Cl5 Cl 0.2375(4) 0.6455(3) 0.0254(2) 0.0540(15) Uani 1 1 d . . .
Cl6 Cl 0.4319(4) 0.1787(3) 0.5889(2) 0.0574(15) Uani 1 1 d . . .
O1 O 0.5240(8) -0.0120(8) 0.2560(5) 0.045(4) Uani 1 1 d . . .
O2 O 0.6999(9) -0.0156(8) 0.2287(6) 0.060(4) Uani 1 1 d . . .
O3 O 0.5595(10) -0.0228(9) 0.1466(6) 0.064(4) Uani 1 1 d . . .
O4 O 0.6235(8) 0.1509(8) 0.3616(5) 0.040(3) Uani 1 1 d . . .
O5 O 0.7923(9) 0.1705(8) 0.3252(6) 0.056(4) Uani 1 1 d . . .
O6 O 0.6904(10) 0.2793(8) 0.3300(6) 0.059(4) Uani 1 1 d . . .
O7 O 0.3362(8) 0.1368(8) 0.4034(5) 0.042(3) Uani 1 1 d . . .
O8 O 0.1593(8) 0.1203(8) 0.4299(6) 0.048(4) Uani 1 1 d . . .
O9 O 0.2313(10) 0.2514(9) 0.4076(6) 0.053(4) Uani 1 1 d . . .
O10 O 0.2842(8) -0.0220(7) 0.2964(5) 0.045(3) Uani 1 1 d . . .
O11 O 0.1470(9) -0.0237(9) 0.2056(6) 0.050(4) Uani 1 1 d . . .
O12 O 0.0988(9) -0.0613(9) 0.2968(6) 0.052(4) Uani 1 1 d . . .
O13 O 0.4047(9) 0.0048(8) 0.4492(6) 0.065(4) Uani 1 1 d . . .
H13E H 0.3551 -0.0369 0.4362 0.078 Uiso 1 1 d R . .
H13F H 0.3924 0.0452 0.4789 0.078 Uiso 1 1 d R . .
O14 O 0.6125(8) 0.0050(7) 0.4010(5) 0.047(4) Uani 1 1 d . . .
H14D H 0.5947 -0.0436 0.4053 0.057 Uiso 1 1 d R . .
H14E H 0.6423 0.0404 0.4367 0.057 Uiso 1 1 d R . .
O15 O 0.4237(9) -0.1119(8) 0.3297(6) 0.065(4) Uani 1 1 d . . .
H15B H 0.4154 -0.1218 0.3639 0.078 Uiso 1 1 d R . .
H15C H 0.4769 -0.1282 0.3204 0.078 Uiso 1 1 d R . .
O16 O 0.5328(8) 0.1715(7) 0.4664(5) 0.053(4) Uani 1 1 d . . .
H16E H 0.5887 0.1631 0.4813 0.063 Uiso 1 1 d R . .
H16F H 0.4936 0.1688 0.4925 0.063 Uiso 1 1 d R . .
O17 O 0.1652(8) 0.3598(8) 0.0940(5) 0.038(3) Uani 1 1 d . . .
O18 O 0.3400(8) 0.3792(8) 0.0706(5) 0.040(3) Uani 1 1 d . . .
O19 O 0.2689(9) 0.2496(8) 0.0919(6) 0.048(4) Uani 1 1 d . . .
O20 O 0.2163(8) 0.5224(7) 0.2030(5) 0.041(3) Uani 1 1 d . . .
O21 O 0.4016(8) 0.5630(8) 0.2037(5) 0.046(4) Uani 1 1 d . . .
O22 O 0.3500(9) 0.5219(8) 0.2941(5) 0.045(3) Uani 1 1 d . . .
O23 O -0.0268(8) 0.5107(7) 0.2431(5) 0.041(3) Uani 1 1 d . . .
O24 O -0.1988(9) 0.5162(8) 0.2725(6) 0.057(4) Uani 1 1 d . . .
O25 O -0.0596(10) 0.5238(10) 0.3542(6) 0.066(5) Uani 1 1 d . . .
O26 O -0.1225(8) 0.3501(8) 0.1387(5) 0.039(3) Uani 1 1 d . . .
O27 O -0.2927(8) 0.3308(8) 0.1746(5) 0.048(4) Uani 1 1 d . . .
O28 O -0.1901(9) 0.2216(8) 0.1699(6) 0.054(4) Uani 1 1 d . . .
O29 O 0.0974(9) 0.4967(9) 0.0500(5) 0.064(4) Uani 1 1 d . . .
H29E H 0.1099 0.4564 0.0203 0.077 Uiso 1 1 d R . .
H29F H 0.1470 0.5384 0.0632 0.077 Uiso 1 1 d R . .
O30 O -0.1120(8) 0.4948(7) 0.0979(5) 0.042(3) Uani 1 1 d . . .
H30E H -0.1413 0.4588 0.0623 0.050 Uiso 1 1 d R . .
H30F H -0.0949 0.5433 0.0932 0.050 Uiso 1 1 d R . .
O31 O 0.0754(8) 0.6101(7) 0.1700(5) 0.053(4) Uani 1 1 d . . .
H31B H 0.0214 0.6256 0.1785 0.064 Uiso 1 1 d R . .
H31C H 0.0849 0.6206 0.1361 0.064 Uiso 1 1 d R . .
O32 O -0.0317(8) 0.3293(8) 0.0339(5) 0.053(4) Uani 1 1 d . . .
H32E H 0.0077 0.3320 0.0080 0.064 Uiso 1 1 d R . .
H32F H -0.0874 0.3379 0.0190 0.064 Uiso 1 1 d R . .
P1 P 0.5986(4) 0.0132(4) 0.2190(2) 0.0425(15) Uani 1 1 d . . .
P2 P 0.6826(4) 0.1807(3) 0.3191(2) 0.0392(14) Uani 1 1 d . . .
P3 P 0.2346(4) 0.1542(4) 0.3918(2) 0.0397(14) Uani 1 1 d . . .
P4 P 0.1838(4) -0.0073(4) 0.2774(2) 0.0396(14) Uani 1 1 d . . .
P5 P 0.2654(4) 0.3461(3) 0.1084(2) 0.0316(13) Uani 1 1 d . . .
P6 P 0.3162(4) 0.5067(3) 0.2217(2) 0.0345(13) Uani 1 1 d . . .
P7 P -0.0984(4) 0.4865(4) 0.2807(2) 0.0394(14) Uani 1 1 d . . .
P8 P -0.1828(4) 0.3179(3) 0.1801(2) 0.0357(13) Uani 1 1 d . . .
C1 C 0.6347(13) 0.1247(12) 0.2374(8) 0.044(5) Uani 1 1 d . . .
H1A H 0.5775 0.1467 0.2244 0.053 Uiso 1 1 calc R . .
H1B H 0.6851 0.1361 0.2128 0.053 Uiso 1 1 calc R . .
C2 C 0.7116(16) -0.1035(14) 0.2155(11) 0.077(7) Uani 1 1 d . . .
H2 H 0.6614 -0.1353 0.1775 0.093 Uiso 1 1 calc R . .
C3 C 0.6835(17) -0.1400(13) 0.2630(11) 0.113(8) Uani 1 1 d . . .
H3A H 0.6860 -0.1997 0.2494 0.170 Uiso 1 1 calc R . .
H3B H 0.6170 -0.1335 0.2687 0.170 Uiso 1 1 calc R . .
H3C H 0.7287 -0.1112 0.3025 0.170 Uiso 1 1 calc R . .
C4 C 0.8072(16) -0.1097(15) 0.1939(12) 0.127(11) Uani 1 1 d . . .
H4A H 0.8598 -0.0692 0.2254 0.190 Uiso 1 1 calc R . .
H4B H 0.8051 -0.0974 0.1547 0.190 Uiso 1 1 calc R . .
H4C H 0.8191 -0.1664 0.1875 0.190 Uiso 1 1 calc R . .
C5 C 0.4578(16) -0.0601(16) 0.1178(10) 0.065(7) Uani 1 1 d . . .
H5 H 0.4194 -0.0606 0.1517 0.078 Uiso 1 1 calc R . .
C6 C 0.4451(18) -0.1464(17) 0.0762(13) 0.156(15) Uani 1 1 d . . .
H6A H 0.3757 -0.1687 0.0586 0.234 Uiso 1 1 calc R . .
H6B H 0.4693 -0.1810 0.0997 0.234 Uiso 1 1 calc R . .
H6C H 0.4819 -0.1472 0.0425 0.234 Uiso 1 1 calc R . .
C7 C 0.422(2) -0.0026(19) 0.0850(13) 0.170(14) Uani 1 1 d . . .
H7A H 0.4487 0.0558 0.1108 0.254 Uiso 1 1 calc R . .
H7B H 0.3509 -0.0129 0.0779 0.254 Uiso 1 1 calc R . .
H7C H 0.4446 -0.0134 0.0449 0.254 Uiso 1 1 calc R . .
C8 C 0.8590(16) 0.1879(16) 0.3862(10) 0.064(7) Uani 1 1 d . . .
H8 H 0.8233 0.2088 0.4211 0.076 Uiso 1 1 calc R . .
C9 C 0.8853(17) 0.1038(16) 0.3873(11) 0.106(10) Uani 1 1 d . . .
H9A H 0.8253 0.0614 0.3779 0.159 Uiso 1 1 calc R . .
H9B H 0.9211 0.1108 0.4287 0.159 Uiso 1 1 calc R . .
H9C H 0.9262 0.0859 0.3561 0.159 Uiso 1 1 calc R . .
C10 C 0.9441(16) 0.2554(16) 0.3904(10) 0.098(9) Uani 1 1 d . . .
H10A H 0.9745 0.2382 0.3536 0.147 Uiso 1 1 calc R . .
H10B H 0.9921 0.2647 0.4279 0.147 Uiso 1 1 calc R . .
H10C H 0.9212 0.3074 0.3925 0.147 Uiso 1 1 calc R . .
C11 C 0.6215(17) 0.3309(15) 0.3623(11) 0.069(7) Uani 1 1 d . . .
H11 H 0.5632 0.2931 0.3669 0.083 Uiso 1 1 calc R . .
C12 C 0.678(2) 0.3829(19) 0.4244(13) 0.168(16) Uani 1 1 d . . .
H12A H 0.7372 0.4171 0.4195 0.253 Uiso 1 1 calc R . .
H12B H 0.6965 0.3464 0.4480 0.253 Uiso 1 1 calc R . .
H12C H 0.6382 0.4195 0.4469 0.253 Uiso 1 1 calc R . .
C13 C 0.592(2) 0.3775(17) 0.3211(13) 0.133(12) Uani 1 1 d . . .
H13A H 0.6488 0.4158 0.3182 0.200 Uiso 1 1 calc R . .
H13B H 0.5436 0.4096 0.3380 0.200 Uiso 1 1 calc R . .
H13C H 0.5625 0.3381 0.2796 0.200 Uiso 1 1 calc R . .
C14 C 0.1746(13) 0.1016(11) 0.3096(7) 0.042(5) Uani 1 1 d . . .
H14A H 0.1046 0.1047 0.3061 0.050 Uiso 1 1 calc R . .
H14B H 0.2037 0.1330 0.2840 0.050 Uiso 1 1 calc R . .
C15 C 0.1911(15) 0.1429(15) 0.5000(9) 0.058(6) Uani 1 1 d . . .
H15 H 0.2638 0.1613 0.5114 0.069 Uiso 1 1 calc R . .
C16 C 0.1589(15) 0.0650(14) 0.5170(9) 0.072(7) Uani 1 1 d . . .
H16A H 0.0914 0.0389 0.4962 0.108 Uiso 1 1 calc R . .
H16B H 0.1627 0.0804 0.5622 0.108 Uiso 1 1 calc R . .
H16C H 0.2016 0.0253 0.5037 0.108 Uiso 1 1 calc R . .
C17 C 0.1423(17) 0.2142(15) 0.5314(10) 0.097(10) Uani 1 1 d . . .
H17A H 0.1637 0.2628 0.5185 0.146 Uiso 1 1 calc R . .
H17B H 0.1606 0.2296 0.5767 0.146 Uiso 1 1 calc R . .
H17C H 0.0712 0.1961 0.5193 0.146 Uiso 1 1 calc R . .
C18 C 0.3132(19) 0.3145(15) 0.4050(11) 0.071(7) Uani 1 1 d . . .
H18 H 0.3661 0.2839 0.3919 0.085 Uiso 1 1 calc R . .
C19 C 0.285(2) 0.3510(18) 0.3564(12) 0.149(12) Uani 1 1 d . . .
H19A H 0.2474 0.3938 0.3721 0.224 Uiso 1 1 calc R . .
H19B H 0.2459 0.3068 0.3197 0.224 Uiso 1 1 calc R . .
H19C H 0.3444 0.3765 0.3450 0.224 Uiso 1 1 calc R . .
C20 C 0.353(2) 0.3759(19) 0.4650(13) 0.167(16) Uani 1 1 d . . .
H20A H 0.4052 0.4180 0.4606 0.251 Uiso 1 1 calc R . .
H20B H 0.3808 0.3483 0.4931 0.251 Uiso 1 1 calc R . .
H20C H 0.3020 0.4030 0.4821 0.251 Uiso 1 1 calc R . .
C21 C 0.1095(16) -0.1090(14) 0.1575(9) 0.057(6) Uani 1 1 d . . .
H21 H 0.0661 -0.1444 0.1752 0.069 Uiso 1 1 calc R . .
C22 C 0.0494(17) -0.0947(15) 0.1034(10) 0.100(9) Uani 1 1 d . . .
H22A H 0.0917 -0.0608 0.0853 0.150 Uiso 1 1 calc R . .
H22B H -0.0019 -0.0652 0.1182 0.150 Uiso 1 1 calc R . .
H22C H 0.0195 -0.1487 0.0717 0.150 Uiso 1 1 calc R . .
C23 C 0.1947(17) -0.1495(16) 0.1413(11) 0.121(12) Uani 1 1 d . . .
H23A H 0.1708 -0.2052 0.1104 0.182 Uiso 1 1 calc R . .
H23B H 0.2312 -0.1546 0.1788 0.182 Uiso 1 1 calc R . .
H23C H 0.2377 -0.1149 0.1240 0.182 Uiso 1 1 calc R . .
C24 C 0.1160(15) -0.1108(14) 0.3404(9) 0.055(6) Uani 1 1 d . . .
H24 H 0.1746 -0.0806 0.3734 0.066 Uiso 1 1 calc R . .
C25 C 0.0254(15) -0.1173(15) 0.3695(10) 0.084(8) Uani 1 1 d . . .
H25A H 0.0209 -0.0616 0.3960 0.126 Uiso 1 1 calc R . .
H25B H 0.0293 -0.1545 0.3947 0.126 Uiso 1 1 calc R . .
H25C H -0.0326 -0.1402 0.3366 0.126 Uiso 1 1 calc R . .
C26 C 0.1314(17) -0.1982(14) 0.3029(10) 0.090(8) Uani 1 1 d . . .
H26A H 0.0704 -0.2304 0.2748 0.134 Uiso 1 1 calc R . .
H26B H 0.1506 -0.2279 0.3317 0.134 Uiso 1 1 calc R . .
H26C H 0.1829 -0.1919 0.2786 0.134 Uiso 1 1 calc R . .
C27 C 0.3240(12) 0.3956(11) 0.1879(7) 0.036(5) Uani 1 1 d . . .
H27A H 0.3938 0.3918 0.1912 0.043 Uiso 1 1 calc R . .
H27B H 0.2946 0.3639 0.2132 0.043 Uiso 1 1 calc R . .
C28 C 0.3121(14) 0.3561(14) 0.0004(8) 0.050(6) Uani 1 1 d . . .
H28 H 0.2395 0.3373 -0.0112 0.060 Uiso 1 1 calc R . .
C29 C 0.3409(15) 0.4353(14) -0.0174(9) 0.077(8) Uani 1 1 d . . .
H29A H 0.3134 0.4806 0.0076 0.116 Uiso 1 1 calc R . .
H29B H 0.3155 0.4235 -0.0617 0.116 Uiso 1 1 calc R . .
H29C H 0.4122 0.4521 -0.0096 0.116 Uiso 1 1 calc R . .
C30 C 0.3583(15) 0.2836(14) -0.0319(9) 0.081(8) Uani 1 1 d . . .
H30A H 0.4296 0.3014 -0.0222 0.121 Uiso 1 1 calc R . .
H30B H 0.3362 0.2666 -0.0769 0.121 Uiso 1 1 calc R . .
H30C H 0.3389 0.2362 -0.0172 0.121 Uiso 1 1 calc R . .
C31 C 0.1858(17) 0.1861(14) 0.0980(10) 0.064(6) Uani 1 1 d . . .
H31 H 0.1334 0.2150 0.1146 0.076 Uiso 1 1 calc R . .
C32 C 0.225(2) 0.1457(16) 0.1409(11) 0.142(12) Uani 1 1 d . . .
H32A H 0.2779 0.1189 0.1249 0.213 Uiso 1 1 calc R . .
H32B H 0.1735 0.1033 0.1448 0.213 Uiso 1 1 calc R . .
H32C H 0.2513 0.1879 0.1818 0.213 Uiso 1 1 calc R . .
C33 C 0.148(2) 0.1277(19) 0.0347(12) 0.161(15) Uani 1 1 d . . .
H33A H 0.1897 0.0865 0.0243 0.242 Uiso 1 1 calc R . .
H33B H 0.1477 0.1589 0.0051 0.242 Uiso 1 1 calc R . .
H33C H 0.0813 0.0989 0.0325 0.242 Uiso 1 1 calc R . .
C34 C 0.3855(15) 0.6120(13) 0.1605(9) 0.050(6) Uani 1 1 d . . .
H34 H 0.3264 0.5808 0.1280 0.060 Uiso 1 1 calc R . .
C35 C 0.4742(15) 0.6164(15) 0.1284(10) 0.085(8) Uani 1 1 d . . .
H35A H 0.4615 0.6405 0.0951 0.128 Uiso 1 1 calc R . .
H35B H 0.4865 0.5599 0.1106 0.128 Uiso 1 1 calc R . .
H35C H 0.5315 0.6516 0.1588 0.128 Uiso 1 1 calc R . .
C36 C 0.3672(16) 0.6974(14) 0.1954(10) 0.085(8) Uani 1 1 d . . .
H36A H 0.3035 0.6909 0.2083 0.127 Uiso 1 1 calc R . .
H36B H 0.3678 0.7321 0.1682 0.127 Uiso 1 1 calc R . .
H36C H 0.4185 0.7245 0.2322 0.127 Uiso 1 1 calc R . .
C37 C 0.3866(15) 0.6072(13) 0.3414(8) 0.051(6) Uani 1 1 d . . .
H37 H 0.4292 0.6418 0.3227 0.061 Uiso 1 1 calc R . .
C38 C 0.4494(16) 0.5956(14) 0.3959(8) 0.091(9) Uani 1 1 d . . .
H38A H 0.4080 0.5655 0.4169 0.137 Uiso 1 1 calc R . .
H38B H 0.4824 0.6506 0.4253 0.137 Uiso 1 1 calc R . .
H38C H 0.4982 0.5633 0.3806 0.137 Uiso 1 1 calc R . .
C39 C 0.3063(17) 0.6497(15) 0.3591(10) 0.113(11) Uani 1 1 d . . .
H39A H 0.2715 0.6587 0.3227 0.170 Uiso 1 1 calc R . .
H39B H 0.3328 0.7038 0.3916 0.170 Uiso 1 1 calc R . .
H39C H 0.2611 0.6149 0.3750 0.170 Uiso 1 1 calc R . .
C40 C -0.1363(12) 0.3729(11) 0.2633(7) 0.038(5) Uani 1 1 d . . .
H40A H -0.0798 0.3504 0.2769 0.045 Uiso 1 1 calc R . .
H40B H -0.1878 0.3620 0.2872 0.045 Uiso 1 1 calc R . .
C42 C -0.2061(17) 0.6084(15) 0.2873(10) 0.080(8) Uani 1 1 d . . .
H42 H -0.1524 0.6466 0.3212 0.096 Uiso 1 1 calc R . .
C43 C -0.3069(18) 0.6118(17) 0.3046(13) 0.137(12) Uani 1 1 d . . .
H43A H -0.3571 0.5853 0.2671 0.205 Uiso 1 1 calc R . .
H43B H -0.3119 0.6703 0.3232 0.205 Uiso 1 1 calc R . .
H43C H -0.3164 0.5819 0.3346 0.205 Uiso 1 1 calc R . .
C44 C -0.2077(19) 0.6283(17) 0.2261(12) 0.140(10) Uani 1 1 d . . .
H44A H -0.1689 0.5943 0.2001 0.210 Uiso 1 1 calc R . .
H44B H -0.1801 0.6878 0.2352 0.210 Uiso 1 1 calc R . .
H44C H -0.2752 0.6155 0.2039 0.210 Uiso 1 1 calc R . .
C45 C 0.0467(17) 0.5551(17) 0.3829(9) 0.065(7) Uani 1 1 d . . .
H45 H 0.0888 0.5476 0.3503 0.078 Uiso 1 1 calc R . .
C46 C 0.072(2) 0.511(2) 0.4262(13) 0.177(15) Uani 1 1 d . . .
H46A H 0.1383 0.5356 0.4492 0.266 Uiso 1 1 calc R . .
H46B H 0.0673 0.4517 0.4030 0.266 Uiso 1 1 calc R . .
H46C H 0.0260 0.5158 0.4555 0.266 Uiso 1 1 calc R . .
C47 C 0.0541(18) 0.6458(17) 0.4176(13) 0.139(12) Uani 1 1 d . . .
H47A H 0.0457 0.6764 0.3880 0.208 Uiso 1 1 calc R . .
H47B H 0.1184 0.6685 0.4445 0.208 Uiso 1 1 calc R . .
H47C H 0.0031 0.6520 0.4432 0.208 Uiso 1 1 calc R . .
C48 C -0.3577(15) 0.3132(15) 0.1126(9) 0.057(6) Uani 1 1 d . . .
H48 H -0.3218 0.2940 0.0776 0.068 Uiso 1 1 calc R . .
C49 C -0.3879(16) 0.3959(15) 0.1142(10) 0.098(9) Uani 1 1 d . . .
H49A H -0.4202 0.4150 0.1499 0.147 Uiso 1 1 calc R . .
H49B H -0.4331 0.3877 0.0757 0.147 Uiso 1 1 calc R . .
H49C H -0.3298 0.4381 0.1180 0.147 Uiso 1 1 calc R . .
C50 C -0.4449(15) 0.2438(16) 0.1092(10) 0.094(9) Uani 1 1 d . . .
H50A H -0.4240 0.1899 0.1005 0.141 Uiso 1 1 calc R . .
H50B H -0.4980 0.2403 0.0759 0.141 Uiso 1 1 calc R . .
H50C H -0.4680 0.2572 0.1490 0.141 Uiso 1 1 calc R . .
C51 C -0.1242(17) 0.1726(14) 0.1368(11) 0.066(7) Uani 1 1 d . . .
H51 H -0.0665 0.2119 0.1331 0.079 Uiso 1 1 calc R . .
C52 C -0.0892(19) 0.1192(17) 0.1748(13) 0.132(12) Uani 1 1 d . . .
H52A H -0.1433 0.0741 0.1723 0.198 Uiso 1 1 calc R . .
H52B H -0.0663 0.1543 0.2183 0.198 Uiso 1 1 calc R . .
H52C H -0.0356 0.0949 0.1581 0.198 Uiso 1 1 calc R . .
C53 C -0.178(2) 0.1203(19) 0.0728(12) 0.155(14) Uani 1 1 d . . .
H53A H -0.2350 0.0822 0.0761 0.233 Uiso 1 1 calc R . .
H53B H -0.1345 0.0876 0.0503 0.233 Uiso 1 1 calc R . .
H53C H -0.1993 0.1568 0.0503 0.233 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
La1 O7 2.474(11) . ?
La1 O4 2.539(11) . ?
La1 O1 2.553(10) . ?
La1 O10 2.564(11) . ?
La1 O14 2.574(10) . ?
La1 O16 2.589(11) . ?
La1 O13 2.594(11) . ?
La1 O15 2.628(12) . ?
La1 Cl1 2.911(5) . ?
La2 O26 2.524(11) . ?
La2 O17 2.538(10) . ?
La2 O23 2.556(10) . ?
La2 O20 2.566(11) . ?
La2 O32 2.575(11) . ?
La2 O30 2.576(9) . ?
La2 O31 2.598(11) . ?
La2 O29 2.631(11) . ?
La2 Cl2 2.910(4) . ?
O1 P1 1.489(12) . ?
O2 C2 1.45(2) . ?
O2 P1 1.559(13) . ?
O3 C5 1.43(2) . ?
O3 P1 1.546(13) . ?
O4 P2 1.475(11) . ?
O5 C8 1.47(2) . ?
O5 P2 1.543(12) . ?
O6 C11 1.49(2) . ?
O6 P2 1.577(13) . ?
O7 P3 1.483(11) . ?
O8 C15 1.49(2) . ?
O8 P3 1.569(12) . ?
O9 C18 1.44(2) . ?
O9 P3 1.567(14) . ?
O10 P4 1.478(11) . ?
O11 C21 1.48(2) . ?
O11 P4 1.556(12) . ?
O12 C24 1.48(2) . ?
O12 P4 1.555(13) . ?
O13 H13E 0.8499 . ?
O13 H13F 0.8500 . ?
O14 H14D 0.8499 . ?
O14 H14E 0.8500 . ?
O15 H15B 0.8499 . ?
O15 H15C 0.8501 . ?
O16 H16E 0.8500 . ?
O16 H16F 0.8499 . ?
O17 P5 1.448(10) . ?
O18 C28 1.488(18) . ?
O18 P5 1.552(11) . ?
O19 C31 1.49(2) . ?
O19 P5 1.556(13) . ?
O20 P6 1.475(11) . ?
O21 C34 1.464(19) . ?
O21 P6 1.563(12) . ?
O22 C37 1.47(2) . ?
O22 P6 1.564(11) . ?
O23 P7 1.463(11) . ?
O24 C42 1.50(2) . ?
O24 P7 1.550(12) . ?
O25 C45 1.47(2) . ?
O25 P7 1.567(13) . ?
O26 P8 1.482(11) . ?
O27 C48 1.48(2) . ?
O27 P8 1.559(11) . ?
O28 C51 1.442(19) . ?
O28 P8 1.543(13) . ?
O29 H29E 0.8500 . ?
O29 H29F 0.8500 . ?
O30 H30E 0.8498 . ?
O30 H30F 0.8501 . ?
O31 H31B 0.8500 . ?
O31 H31C 0.8500 . ?
O32 H32E 0.8501 . ?
O32 H32F 0.8501 . ?
P1 C1 1.760(18) . ?
P2 C1 1.778(17) . ?
P3 C14 1.812(16) . ?
P4 C14 1.778(17) . ?
P5 C27 1.753(15) . ?
P6 C27 1.811(16) . ?
P7 C40 1.800(18) . ?
P8 C40 1.799(16) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.44(3) . ?
C2 C4 1.47(2) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.44(3) . ?
C5 C7 1.48(3) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C10 1.47(3) . ?
C8 C9 1.51(3) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C13 1.44(3) . ?
C11 C12 1.45(3) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.49(3) . ?
C15 C17 1.49(3) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.41(3) . ?
C18 C19 1.44(3) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C23 1.48(2) . ?
C21 C22 1.48(2) . ?
C21 H21 0.9800 . ?
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 1.48(2) . ?
C24 C26 1.51(3) . ?
C24 H24 0.9800 . ?
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 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C30 1.49(2) . ?
C28 C29 1.51(3) . ?
C28 H28 0.9800 . ?
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 C32 1.43(2) . ?
C31 C33 1.44(3) . ?
C31 H31 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C36 1.49(2) . ?
C34 C35 1.50(2) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C39 1.44(2) . ?
C37 C38 1.49(2) . ?
C37 H37 0.9800 . ?
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 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C42 C43 1.49(3) . ?
C42 C44 1.51(3) . ?
C42 H42 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.43(3) . ?
C45 C47 1.46(3) . ?
C45 H45 0.9800 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.50(3) . ?
C48 C50 1.52(3) . ?
C48 H48 0.9800 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C53 1.47(3) . ?
C51 C52 1.50(3) . ?
C51 H51 0.9800 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?

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
O7 La1 O4 112.8(4) . . ?
O7 La1 O1 145.1(4) . . ?
O4 La1 O1 72.7(4) . . ?
O7 La1 O10 70.7(4) . . ?
O4 La1 O10 148.0(3) . . ?
O1 La1 O10 87.2(3) . . ?
O7 La1 O14 136.3(3) . . ?
O4 La1 O14 67.1(4) . . ?
O1 La1 O14 78.4(3) . . ?
O10 La1 O14 133.8(4) . . ?
O7 La1 O16 66.8(4) . . ?
O4 La1 O16 65.0(4) . . ?
O1 La1 O16 136.3(4) . . ?
O10 La1 O16 135.6(3) . . ?
O14 La1 O16 75.6(3) . . ?
O7 La1 O13 70.6(4) . . ?
O4 La1 O13 126.7(4) . . ?
O1 La1 O13 135.7(4) . . ?
O10 La1 O13 85.0(4) . . ?
O14 La1 O13 76.2(4) . . ?
O16 La1 O13 69.5(4) . . ?
O7 La1 O15 119.4(4) . . ?
O4 La1 O15 126.9(4) . . ?
O1 La1 O15 70.5(4) . . ?
O10 La1 O15 64.7(4) . . ?
O14 La1 O15 69.1(4) . . ?
O16 La1 O15 128.7(4) . . ?
O13 La1 O15 66.8(4) . . ?
O7 La1 Cl1 73.5(3) . . ?
O4 La1 Cl1 75.0(3) . . ?
O1 La1 Cl1 75.1(3) . . ?
O10 La1 Cl1 76.0(3) . . ?
O14 La1 Cl1 138.6(3) . . ?
O16 La1 Cl1 103.1(3) . . ?
O13 La1 Cl1 143.2(3) . . ?
O15 La1 Cl1 128.0(3) . . ?
O26 La2 O17 112.3(4) . . ?
O26 La2 O23 71.6(4) . . ?
O17 La2 O23 146.2(3) . . ?
O26 La2 O20 148.2(3) . . ?
O17 La2 O20 71.4(4) . . ?
O23 La2 O20 88.4(3) . . ?
O26 La2 O32 65.4(4) . . ?
O17 La2 O32 65.8(3) . . ?
O23 La2 O32 135.5(4) . . ?
O20 La2 O32 135.2(3) . . ?
O26 La2 O30 67.2(4) . . ?
O17 La2 O30 135.2(3) . . ?
O23 La2 O30 78.2(3) . . ?
O20 La2 O30 133.8(4) . . ?
O32 La2 O30 75.3(3) . . ?
O26 La2 O31 126.6(4) . . ?
O17 La2 O31 120.1(4) . . ?
O23 La2 O31 70.8(4) . . ?
O20 La2 O31 64.8(3) . . ?
O32 La2 O31 128.6(4) . . ?
O30 La2 O31 69.0(3) . . ?
O26 La2 O29 127.3(4) . . ?
O17 La2 O29 70.4(4) . . ?
O23 La2 O29 135.8(4) . . ?
O20 La2 O29 84.3(4) . . ?
O32 La2 O29 69.7(4) . . ?
O30 La2 O29 76.0(4) . . ?
O31 La2 O29 66.7(4) . . ?
O26 La2 Cl2 74.8(3) . . ?
O17 La2 Cl2 74.1(3) . . ?
O23 La2 Cl2 74.9(3) . . ?
O20 La2 Cl2 76.3(3) . . ?
O32 La2 Cl2 103.4(3) . . ?
O30 La2 Cl2 138.8(3) . . ?
O31 La2 Cl2 127.8(3) . . ?
O29 La2 Cl2 143.4(3) . . ?
P1 O1 La1 138.4(7) . . ?
C2 O2 P1 125.1(13) . . ?
C5 O3 P1 124.6(13) . . ?
P2 O4 La1 140.5(7) . . ?
C8 O5 P2 124.1(13) . . ?
C11 O6 P2 124.3(12) . . ?
P3 O7 La1 145.6(7) . . ?
C15 O8 P3 117.9(12) . . ?
C18 O9 P3 123.3(13) . . ?
P4 O10 La1 142.7(7) . . ?
C21 O11 P4 124.7(12) . . ?
C24 O12 P4 123.9(12) . . ?
La1 O13 H13E 112.5 . . ?
La1 O13 H13F 112.4 . . ?
H13E O13 H13F 110.1 . . ?
La1 O14 H14D 110.2 . . ?
La1 O14 H14E 110.9 . . ?
H14D O14 H14E 108.9 . . ?
La1 O15 H15B 106.2 . . ?
La1 O15 H15C 106.6 . . ?
H15B O15 H15C 106.6 . . ?
La1 O16 H16E 109.8 . . ?
La1 O16 H16F 109.7 . . ?
H16E O16 H16F 108.3 . . ?
P5 O17 La2 142.0(6) . . ?
C28 O18 P5 119.6(11) . . ?
C31 O19 P5 122.0(12) . . ?
P6 O20 La2 142.0(7) . . ?
C34 O21 P6 124.3(11) . . ?
C37 O22 P6 123.3(11) . . ?
P7 O23 La2 139.8(7) . . ?
C42 O24 P7 123.1(13) . . ?
C45 O25 P7 123.5(12) . . ?
P8 O26 La2 141.9(7) . . ?
C48 O27 P8 122.4(11) . . ?
C51 O28 P8 123.0(12) . . ?
La2 O29 H29E 112.3 . . ?
La2 O29 H29F 112.4 . . ?
H29E O29 H29F 110.2 . . ?
La2 O30 H30E 110.4 . . ?
La2 O30 H30F 111.0 . . ?
H30E O30 H30F 108.9 . . ?
La2 O31 H31B 106.2 . . ?
La2 O31 H31C 106.8 . . ?
H31B O31 H31C 106.7 . . ?
La2 O32 H32E 109.8 . . ?
La2 O32 H32F 109.7 . . ?
H32E O32 H32F 108.3 . . ?
O1 P1 O3 112.4(7) . . ?
O1 P1 O2 115.7(7) . . ?
O3 P1 O2 105.1(7) . . ?
O1 P1 C1 113.4(8) . . ?
O3 P1 C1 106.1(9) . . ?
O2 P1 C1 103.1(8) . . ?
O4 P2 O5 116.6(7) . . ?
O4 P2 O6 112.3(7) . . ?
O5 P2 O6 103.5(7) . . ?
O4 P2 C1 112.9(8) . . ?
O5 P2 C1 102.5(8) . . ?
O6 P2 C1 108.0(8) . . ?
O7 P3 O9 114.2(8) . . ?
O7 P3 O8 115.2(7) . . ?
O9 P3 O8 104.7(7) . . ?
O7 P3 C14 111.4(7) . . ?
O9 P3 C14 106.9(8) . . ?
O8 P3 C14 103.6(8) . . ?
O10 P4 O12 114.0(7) . . ?
O10 P4 O11 117.6(7) . . ?
O12 P4 O11 104.0(7) . . ?
O10 P4 C14 112.4(8) . . ?
O12 P4 C14 106.9(8) . . ?
O11 P4 C14 100.5(8) . . ?
O17 P5 O18 114.6(6) . . ?
O17 P5 O19 112.3(7) . . ?
O18 P5 O19 103.8(7) . . ?
O17 P5 C27 114.7(7) . . ?
O18 P5 C27 103.8(8) . . ?
O19 P5 C27 106.7(7) . . ?
O20 P6 O21 113.4(7) . . ?
O20 P6 O22 116.1(6) . . ?
O21 P6 O22 104.7(7) . . ?
O20 P6 C27 112.2(8) . . ?
O21 P6 C27 108.4(7) . . ?
O22 P6 C27 101.0(7) . . ?
O23 P7 O24 115.5(7) . . ?
O23 P7 O25 113.7(8) . . ?
O24 P7 O25 103.4(7) . . ?
O23 P7 C40 114.2(7) . . ?
O24 P7 C40 103.2(8) . . ?
O25 P7 C40 105.6(8) . . ?
O26 P8 O28 113.9(7) . . ?
O26 P8 O27 116.1(7) . . ?
O28 P8 O27 105.1(7) . . ?
O26 P8 C40 112.8(8) . . ?
O28 P8 C40 106.7(8) . . ?
O27 P8 C40 101.1(7) . . ?
P1 C1 P2 114.3(10) . . ?
P1 C1 H1A 108.7 . . ?
P2 C1 H1A 108.7 . . ?
P1 C1 H1B 108.7 . . ?
P2 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C3 C2 O2 113.4(17) . . ?
C3 C2 C4 121(2) . . ?
O2 C2 C4 107.6(18) . . ?
C3 C2 H2 104.2 . . ?
O2 C2 H2 104.2 . . ?
C4 C2 H2 104.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6 113(2) . . ?
O3 C5 C7 107(2) . . ?
C6 C5 C7 113(2) . . ?
O3 C5 H5 108.2 . . ?
C6 C5 H5 108.2 . . ?
C7 C5 H5 108.2 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 O5 107.3(18) . . ?
C10 C8 C9 115(2) . . ?
O5 C8 C9 107.0(19) . . ?
C10 C8 H8 109.1 . . ?
O5 C8 H8 109.1 . . ?
C9 C8 H8 109.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 115(2) . . ?
C13 C11 O6 105.2(19) . . ?
C12 C11 O6 106(2) . . ?
C13 C11 H11 110.1 . . ?
C12 C11 H11 110.1 . . ?
O6 C11 H11 110.1 . . ?
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 . . ?
P4 C14 P3 115.2(10) . . ?
P4 C14 H14A 108.5 . . ?
P3 C14 H14A 108.5 . . ?
P4 C14 H14B 108.5 . . ?
P3 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 O8 107.4(17) . . ?
C16 C15 C17 111.9(18) . . ?
O8 C15 C17 107.6(18) . . ?
C16 C15 H15 110.0 . . ?
O8 C15 H15 110.0 . . ?
C17 C15 H15 110.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 114(2) . . ?
C20 C18 O9 112(2) . . ?
C19 C18 O9 111(2) . . ?
C20 C18 H18 106.5 . . ?
C19 C18 H18 106.5 . . ?
O9 C18 H18 106.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 O11 109.1(17) . . ?
C23 C21 C22 114(2) . . ?
O11 C21 C22 105.9(17) . . ?
C23 C21 H21 109.1 . . ?
O11 C21 H21 109.1 . . ?
C22 C21 H21 109.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O12 C24 C25 106.0(16) . . ?
O12 C24 C26 109.4(16) . . ?
C25 C24 C26 111.3(19) . . ?
O12 C24 H24 110.0 . . ?
C25 C24 H24 110.0 . . ?
C26 C24 H24 110.0 . . ?
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 . . ?
P5 C27 P6 115.2(9) . . ?
P5 C27 H27A 108.5 . . ?
P6 C27 H27A 108.5 . . ?
P5 C27 H27B 108.5 . . ?
P6 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
O18 C28 C30 110.1(16) . . ?
O18 C28 C29 108.3(17) . . ?
C30 C28 C29 113.9(16) . . ?
O18 C28 H28 108.1 . . ?
C30 C28 H28 108.1 . . ?
C29 C28 H28 108.1 . . ?
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 . . ?
C32 C31 C33 113(2) . . ?
C32 C31 O19 107.9(19) . . ?
C33 C31 O19 106(2) . . ?
C32 C31 H31 110.0 . . ?
C33 C31 H31 110.0 . . ?
O19 C31 H31 110.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O21 C34 C36 110.5(16) . . ?
O21 C34 C35 107.6(16) . . ?
C36 C34 C35 113.3(18) . . ?
O21 C34 H34 108.4 . . ?
C36 C34 H34 108.4 . . ?
C35 C34 H34 108.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 O22 111.9(17) . . ?
C39 C37 C38 113.5(18) . . ?
O22 C37 C38 106.8(16) . . ?
C39 C37 H37 108.2 . . ?
O22 C37 H37 108.2 . . ?
C38 C37 H37 108.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P8 C40 P7 112.4(9) . . ?
P8 C40 H40A 109.1 . . ?
P7 C40 H40A 109.1 . . ?
P8 C40 H40B 109.1 . . ?
P7 C40 H40B 109.1 . . ?
H40A C40 H40B 107.9 . . ?
C43 C42 O24 104.6(19) . . ?
C43 C42 C44 107.1(19) . . ?
O24 C42 C44 106.9(17) . . ?
C43 C42 H42 112.6 . . ?
O24 C42 H42 112.6 . . ?
C44 C42 H42 112.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C47 110(2) . . ?
C46 C45 O25 109(2) . . ?
C47 C45 O25 104.4(19) . . ?
C46 C45 H45 111.2 . . ?
C47 C45 H45 111.2 . . ?
O25 C45 H45 111.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O27 C48 C49 105.7(17) . . ?
O27 C48 C50 105.7(17) . . ?
C49 C48 C50 112.9(19) . . ?
O27 C48 H48 110.8 . . ?
C49 C48 H48 110.8 . . ?
C50 C48 H48 110.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O28 C51 C53 109(2) . . ?
O28 C51 C52 108.4(18) . . ?
C53 C51 C52 112(2) . . ?
O28 C51 H51 109.1 . . ?
C53 C51 H51 109.1 . . ?
C52 C51 H51 109.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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
O7 La1 O1 P1 88.8(12) . . . . ?
O4 La1 O1 P1 -16.3(10) . . . . ?
O10 La1 O1 P1 138.5(11) . . . . ?
O14 La1 O1 P1 -85.6(11) . . . . ?
O16 La1 O1 P1 -31.2(13) . . . . ?
O13 La1 O1 P1 -141.5(9) . . . . ?
O15 La1 O1 P1 -157.4(11) . . . . ?
Cl1 La1 O1 P1 62.3(10) . . . . ?
O7 La1 O4 P2 -109.2(11) . . . . ?
O1 La1 O4 P2 34.0(11) . . . . ?
O10 La1 O4 P2 -19.5(16) . . . . ?
O14 La1 O4 P2 118.4(12) . . . . ?
O16 La1 O4 P2 -157.4(12) . . . . ?
O13 La1 O4 P2 168.6(10) . . . . ?
O15 La1 O4 P2 81.8(12) . . . . ?
Cl1 La1 O4 P2 -44.8(11) . . . . ?
O4 La1 O7 P3 123.4(13) . . . . ?
O1 La1 O7 P3 31.3(18) . . . . ?
O10 La1 O7 P3 -22.5(13) . . . . ?
O14 La1 O7 P3 -156.6(11) . . . . ?
O16 La1 O7 P3 170.6(15) . . . . ?
O13 La1 O7 P3 -114.0(14) . . . . ?
O15 La1 O7 P3 -66.7(14) . . . . ?
Cl1 La1 O7 P3 58.0(13) . . . . ?
O7 La1 O10 P4 28.7(11) . . . . ?
O4 La1 O10 P4 -73.6(13) . . . . ?
O1 La1 O10 P4 -123.8(11) . . . . ?
O14 La1 O10 P4 165.2(10) . . . . ?
O16 La1 O10 P4 46.0(13) . . . . ?
O13 La1 O10 P4 99.8(11) . . . . ?
O15 La1 O10 P4 166.5(12) . . . . ?
Cl1 La1 O10 P4 -48.5(11) . . . . ?
O26 La2 O17 P5 -124.2(11) . . . . ?
O23 La2 O17 P5 -34.2(16) . . . . ?
O20 La2 O17 P5 22.1(11) . . . . ?
O32 La2 O17 P5 -171.5(13) . . . . ?
O30 La2 O17 P5 156.2(10) . . . . ?
O31 La2 O17 P5 66.4(12) . . . . ?
O29 La2 O17 P5 112.6(12) . . . . ?
Cl2 La2 O17 P5 -58.5(11) . . . . ?
O26 La2 O20 P6 73.4(13) . . . . ?
O17 La2 O20 P6 -29.2(10) . . . . ?
O23 La2 O20 P6 123.2(11) . . . . ?
O32 La2 O20 P6 -46.9(12) . . . . ?
O30 La2 O20 P6 -164.7(9) . . . . ?
O31 La2 O20 P6 -167.3(12) . . . . ?
O29 La2 O20 P6 -100.4(11) . . . . ?
Cl2 La2 O20 P6 48.4(10) . . . . ?
O26 La2 O23 P7 18.4(10) . . . . ?
O17 La2 O23 P7 -84.4(12) . . . . ?
O20 La2 O23 P7 -136.4(10) . . . . ?
O32 La2 O23 P7 33.6(12) . . . . ?
O30 La2 O23 P7 88.1(10) . . . . ?
O31 La2 O23 P7 159.7(11) . . . . ?
O29 La2 O23 P7 143.4(9) . . . . ?
Cl2 La2 O23 P7 -60.2(10) . . . . ?
O17 La2 O26 P8 108.2(11) . . . . ?
O23 La2 O26 P8 -35.9(11) . . . . ?
O20 La2 O26 P8 17.8(16) . . . . ?
O32 La2 O26 P8 155.8(13) . . . . ?
O30 La2 O26 P8 -120.5(12) . . . . ?
O31 La2 O26 P8 -83.2(12) . . . . ?
O29 La2 O26 P8 -170.0(10) . . . . ?
Cl2 La2 O26 P8 43.0(11) . . . . ?
La1 O1 P1 O3 -139.2(10) . . . . ?
La1 O1 P1 O2 100.1(11) . . . . ?
La1 O1 P1 C1 -18.9(14) . . . . ?
C5 O3 P1 O1 13(2) . . . . ?
C5 O3 P1 O2 139.5(17) . . . . ?
C5 O3 P1 C1 -111.7(18) . . . . ?
C2 O2 P1 O1 59.8(17) . . . . ?
C2 O2 P1 O3 -64.9(17) . . . . ?
C2 O2 P1 C1 -175.8(16) . . . . ?
La1 O4 P2 O5 -128.3(10) . . . . ?
La1 O4 P2 O6 112.5(11) . . . . ?
La1 O4 P2 C1 -10.0(15) . . . . ?
C8 O5 P2 O4 -41.2(18) . . . . ?
C8 O5 P2 O6 82.7(17) . . . . ?
C8 O5 P2 C1 -165.0(16) . . . . ?
C11 O6 P2 O4 -19.1(19) . . . . ?
C11 O6 P2 O5 -145.7(16) . . . . ?
C11 O6 P2 C1 106.1(17) . . . . ?
La1 O7 P3 O9 -127.5(12) . . . . ?
La1 O7 P3 O8 111.2(13) . . . . ?
La1 O7 P3 C14 -6.3(16) . . . . ?
C18 O9 P3 O7 27.2(18) . . . . ?
C18 O9 P3 O8 154.1(16) . . . . ?
C18 O9 P3 C14 -96.5(17) . . . . ?
C15 O8 P3 O7 50.9(15) . . . . ?
C15 O8 P3 O9 -75.4(14) . . . . ?
C15 O8 P3 C14 172.7(13) . . . . ?
La1 O10 P4 O12 -125.4(11) . . . . ?
La1 O10 P4 O11 112.5(11) . . . . ?
La1 O10 P4 C14 -3.5(14) . . . . ?
C24 O12 P4 O10 10.9(17) . . . . ?
C24 O12 P4 O11 140.2(14) . . . . ?
C24 O12 P4 C14 -114.0(15) . . . . ?
C21 O11 P4 O10 77.3(16) . . . . ?
C21 O11 P4 O12 -49.8(16) . . . . ?
C21 O11 P4 C14 -160.4(15) . . . . ?
La2 O17 P5 O18 -112.0(11) . . . . ?
La2 O17 P5 O19 130.0(11) . . . . ?
La2 O17 P5 C27 7.9(15) . . . . ?
C28 O18 P5 O17 -49.3(15) . . . . ?
C28 O18 P5 O19 73.5(13) . . . . ?
C28 O18 P5 C27 -175.1(13) . . . . ?
C31 O19 P5 O17 -33.4(16) . . . . ?
C31 O19 P5 O18 -157.7(13) . . . . ?
C31 O19 P5 C27 93.1(15) . . . . ?
La2 O20 P6 O21 127.8(10) . . . . ?
La2 O20 P6 O22 -110.9(11) . . . . ?
La2 O20 P6 C27 4.6(13) . . . . ?
C34 O21 P6 O20 -13.3(16) . . . . ?
C34 O21 P6 O22 -140.8(13) . . . . ?
C34 O21 P6 C27 112.0(14) . . . . ?
C37 O22 P6 O20 -77.9(15) . . . . ?
C37 O22 P6 O21 47.9(15) . . . . ?
C37 O22 P6 C27 160.5(14) . . . . ?
La2 O23 P7 O24 -102.8(11) . . . . ?
La2 O23 P7 O25 137.9(10) . . . . ?
La2 O23 P7 C40 16.6(13) . . . . ?
C42 O24 P7 O23 -59.9(16) . . . . ?
C42 O24 P7 O25 65.0(16) . . . . ?
C42 O24 P7 C40 174.8(14) . . . . ?
C45 O25 P7 O23 -19(2) . . . . ?
C45 O25 P7 O24 -145.2(17) . . . . ?
C45 O25 P7 C40 106.7(18) . . . . ?
La2 O26 P8 O28 -110.5(12) . . . . ?
La2 O26 P8 O27 127.3(10) . . . . ?
La2 O26 P8 C40 11.3(14) . . . . ?
C51 O28 P8 O26 15.9(19) . . . . ?
C51 O28 P8 O27 143.9(16) . . . . ?
C51 O28 P8 C40 -109.3(17) . . . . ?
C48 O27 P8 O26 44.2(17) . . . . ?
C48 O27 P8 O28 -82.6(16) . . . . ?
C48 O27 P8 C40 166.6(15) . . . . ?
O1 P1 C1 P2 56.1(12) . . . . ?
O3 P1 C1 P2 180.0(9) . . . . ?
O2 P1 C1 P2 -69.9(11) . . . . ?
O4 P2 C1 P1 -43.6(13) . . . . ?
O5 P2 C1 P1 82.7(11) . . . . ?
O6 P2 C1 P1 -168.5(9) . . . . ?
P1 O2 C2 C3 -76(2) . . . . ?
P1 O2 C2 C4 146.9(16) . . . . ?
P1 O3 C5 C6 -122(2) . . . . ?
P1 O3 C5 C7 114(2) . . . . ?
P2 O5 C8 C10 -120.4(18) . . . . ?
P2 O5 C8 C9 115.5(18) . . . . ?
P2 O6 C11 C13 -131.3(17) . . . . ?
P2 O6 C11 C12 106(2) . . . . ?
O10 P4 C14 P3 -42.1(13) . . . . ?
O12 P4 C14 P3 83.7(11) . . . . ?
O11 P4 C14 P3 -168.0(9) . . . . ?
O7 P3 C14 P4 46.6(13) . . . . ?
O9 P3 C14 P4 172.0(9) . . . . ?
O8 P3 C14 P4 -77.7(11) . . . . ?
P3 O8 C15 C16 -137.6(14) . . . . ?
P3 O8 C15 C17 101.8(17) . . . . ?
P3 O9 C18 C20 -116(2) . . . . ?
P3 O9 C18 C19 116(2) . . . . ?
P4 O11 C21 C23 -77(2) . . . . ?
P4 O11 C21 C22 159.4(14) . . . . ?
P4 O12 C24 C25 154.0(14) . . . . ?
P4 O12 C24 C26 -85.9(19) . . . . ?
O17 P5 C27 P6 -47.8(13) . . . . ?
O18 P5 C27 P6 78.0(10) . . . . ?
O19 P5 C27 P6 -172.8(9) . . . . ?
O20 P6 C27 P5 41.9(12) . . . . ?
O21 P6 C27 P5 -84.0(10) . . . . ?
O22 P6 C27 P5 166.3(9) . . . . ?
P5 O18 C28 C30 -99.6(16) . . . . ?
P5 O18 C28 C29 135.3(14) . . . . ?
P5 O19 C31 C32 -121.8(19) . . . . ?
P5 O19 C31 C33 116.8(18) . . . . ?
P6 O21 C34 C36 86.1(19) . . . . ?
P6 O21 C34 C35 -149.7(14) . . . . ?
P6 O22 C37 C39 79(2) . . . . ?
P6 O22 C37 C38 -156.4(14) . . . . ?
O26 P8 C40 P7 42.0(11) . . . . ?
O28 P8 C40 P7 167.7(8) . . . . ?
O27 P8 C40 P7 -82.7(10) . . . . ?
O23 P7 C40 P8 -53.8(11) . . . . ?
O24 P7 C40 P8 72.3(10) . . . . ?
O25 P7 C40 P8 -179.5(8) . . . . ?
P7 O24 C42 C43 -152.4(15) . . . . ?
P7 O24 C42 C44 94(2) . . . . ?
P7 O25 C45 C46 -125(2) . . . . ?
P7 O25 C45 C47 117.9(18) . . . . ?
P8 O27 C48 C49 -120.8(16) . . . . ?
P8 O27 C48 C50 119.3(16) . . . . ?
P8 O28 C51 C53 -104(2) . . . . ?
P8 O28 C51 C52 134.0(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.107
####################################################################### 
# 
# 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_111119g
_database_code_depnum_ccdc_archive 'CCDC 868365'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H68 Cl3 O16 P4 Yb'
_chemical_formula_weight         1040.07

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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                   15.2938(16)
_cell_length_b                   16.7518(19)
_cell_length_c                   20.3380(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.9320(10)
_cell_angle_gamma                90.00
_cell_volume                     4833.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5285
_cell_measurement_theta_min      2.426
_cell_measurement_theta_max      22.305

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2132
_exptl_absorpt_coefficient_mu    2.287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4615
_exptl_absorpt_correction_T_max  0.6213
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24048
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         25.02
_reflns_number_total             8528
_reflns_number_gt                5129
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0394P)²+18.4128P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8528
_refine_ls_number_parameters     467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1477
_refine_ls_wR_factor_gt          0.1067
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_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
Yb1 Yb 0.59900(3) 0.28048(2) 0.46077(2) 0.03757(14) Uani 1 1 d . . .
Cl1 Cl 0.6263(2) 0.29689(17) 0.34496(13) 0.0669(8) Uani 1 1 d . . .
Cl2 Cl 0.3335(2) 0.12795(17) 0.38098(15) 0.0689(8) Uani 1 1 d . . .
Cl3 Cl 0.3475(2) 0.43460(16) 0.44649(18) 0.0738(9) Uani 1 1 d . . .
O1 O 0.7257(4) 0.1930(3) 0.4961(3) 0.0465(16) Uani 1 1 d . . .
O2 O 0.8907(5) 0.1400(4) 0.5457(4) 0.064(2) Uani 1 1 d . . .
O3 O 0.8128(5) 0.1432(4) 0.4168(3) 0.0552(18) Uani 1 1 d . . .
O4 O 0.7285(4) 0.3601(3) 0.5106(3) 0.0527(17) Uani 1 1 d . . .
O5 O 0.8674(6) 0.4367(5) 0.5040(5) 0.086(3) Uani 1 1 d . . .
O6 O 0.8949(5) 0.3414(5) 0.6003(4) 0.083(3) Uani 1 1 d . . .
O7 O 0.5774(5) 0.2711(4) 0.5635(3) 0.0540(17) Uani 1 1 d . . .
O8 O 0.5283(5) 0.3159(4) 0.6624(4) 0.070(2) Uani 1 1 d . . .
O9 O 0.5422(6) 0.1742(5) 0.6469(4) 0.076(2) Uani 1 1 d . . .
O10 O 0.3242(5) 0.1133(4) 0.5887(4) 0.065(2) Uani 1 1 d . . .
O11 O 0.2165(6) 0.2289(4) 0.5287(4) 0.070(2) Uani 1 1 d . . .
O12 O 0.3296(6) 0.2479(4) 0.6490(4) 0.069(2) Uani 1 1 d . . .
O13 O 0.5534(4) 0.4107(3) 0.4648(4) 0.0571(18) Uani 1 1 d . . .
H13F H 0.4955 0.4151 0.4585 0.069 Uiso 1 1 d R . .
H13G H 0.5825 0.4510 0.4883 0.069 Uiso 1 1 d R . .
O14 O 0.4375(4) 0.2879(3) 0.3995(3) 0.0508(16) Uani 1 1 d . . .
H14E H 0.4055 0.2454 0.3952 0.061 Uiso 1 1 d R . .
H14F H 0.4098 0.3254 0.4122 0.061 Uiso 1 1 d R . .
O15 O 0.5444(5) 0.1523(3) 0.4431(3) 0.0584(18) Uani 1 1 d . . .
H15C H 0.4849 0.1467 0.4254 0.070 Uiso 1 1 d R . .
H15D H 0.5691 0.1067 0.4566 0.070 Uiso 1 1 d R . .
O16 O 0.6183(7) 1.0046(4) 0.4853(5) 0.101(3) Uani 1 1 d . . .
H16F H 0.6334 0.9752 0.4571 0.121 Uiso 1 1 d R . .
H16G H 0.6272 0.9779 0.5228 0.121 Uiso 1 1 d R . .
P1 P 0.81524(19) 0.18564(15) 0.48544(14) 0.0444(6) Uani 1 1 d . . .
P2 P 0.83003(19) 0.35853(16) 0.52298(16) 0.0544(7) Uani 1 1 d . . .
P3 P 0.5185(2) 0.25359(15) 0.60491(14) 0.0476(7) Uani 1 1 d . . .
P4 P 0.3158(2) 0.19956(15) 0.58064(15) 0.0516(7) Uani 1 1 d . . .
C1 C 0.8608(7) 0.2814(5) 0.4755(6) 0.058(3) Uani 1 1 d . . .
H1A H 0.9290 0.2781 0.4919 0.069 Uiso 1 1 calc R . .
H1B H 0.8372 0.2952 0.4256 0.069 Uiso 1 1 calc R . .
C2 C 0.8895(10) 0.1273(8) 0.6166(7) 0.083(4) Uani 1 1 d . . .
H2 H 0.8464 0.1651 0.6256 0.100 Uiso 1 1 calc R . .
C3 C 0.8580(12) 0.0450(10) 0.6195(8) 0.138(7) Uani 1 1 d . . .
H3A H 0.7945 0.0389 0.5863 0.207 Uiso 1 1 calc R . .
H3B H 0.8606 0.0337 0.6665 0.207 Uiso 1 1 calc R . .
H3C H 0.8985 0.0087 0.6077 0.207 Uiso 1 1 calc R . .
C4 C 0.9860(12) 0.1407(11) 0.6664(8) 0.152(8) Uani 1 1 d . . .
H4A H 1.0248 0.0963 0.6646 0.228 Uiso 1 1 calc R . .
H4B H 0.9864 0.1459 0.7135 0.228 Uiso 1 1 calc R . .
H4C H 1.0101 0.1887 0.6536 0.228 Uiso 1 1 calc R . .
C5 C 0.7774(8) 0.0616(6) 0.3996(6) 0.057(3) Uani 1 1 d . . .
H5 H 0.7692 0.0377 0.4408 0.069 Uiso 1 1 calc R . .
C6 C 0.8531(9) 0.0162(7) 0.3836(8) 0.097(5) Uani 1 1 d . . .
H6A H 0.8624 0.0403 0.3439 0.146 Uiso 1 1 calc R . .
H6B H 0.8338 -0.0383 0.3726 0.146 Uiso 1 1 calc R . .
H6C H 0.9110 0.0179 0.4243 0.146 Uiso 1 1 calc R . .
C7 C 0.6863(9) 0.0645(7) 0.3404(6) 0.078(4) Uani 1 1 d . . .
H7A H 0.6463 0.1029 0.3504 0.117 Uiso 1 1 calc R . .
H7B H 0.6571 0.0128 0.3339 0.117 Uiso 1 1 calc R . .
H7C H 0.6955 0.0797 0.2979 0.117 Uiso 1 1 calc R . .
C8 C 0.8086(11) 0.4997(9) 0.4559(10) 0.100(5) Uani 1 1 d . . .
H8 H 0.7465 0.5020 0.4594 0.120 Uiso 1 1 calc R . .
C9 C 0.7989(13) 0.4780(10) 0.3837(11) 0.149(7) Uani 1 1 d . . .
H9A H 0.7709 0.5216 0.3522 0.224 Uiso 1 1 calc R . .
H9B H 0.7594 0.4317 0.3689 0.224 Uiso 1 1 calc R . .
H9C H 0.8599 0.4665 0.3828 0.224 Uiso 1 1 calc R . .
C10 C 0.8585(14) 0.5751(9) 0.4797(11) 0.166(8) Uani 1 1 d . . .
H10A H 0.8829 0.5772 0.5306 0.250 Uiso 1 1 calc R . .
H10B H 0.8158 0.6188 0.4609 0.250 Uiso 1 1 calc R . .
H10C H 0.9096 0.5788 0.4633 0.250 Uiso 1 1 calc R . .
C11 C 0.8896(12) 0.3926(11) 0.6567(9) 0.112(5) Uani 1 1 d . . .
H11 H 0.8358 0.4292 0.6395 0.134 Uiso 1 1 calc R . .
C12 C 0.9828(15) 0.4371(14) 0.6846(11) 0.210(12) Uani 1 1 d . . .
H12A H 1.0187 0.4201 0.7322 0.315 Uiso 1 1 calc R . .
H12B H 0.9711 0.4935 0.6843 0.315 Uiso 1 1 calc R . .
H12C H 1.0176 0.4260 0.6550 0.315 Uiso 1 1 calc R . .
C13 C 0.8830(17) 0.3410(14) 0.7076(11) 0.189(11) Uani 1 1 d . . .
H13A H 0.8373 0.3004 0.6853 0.284 Uiso 1 1 calc R . .
H13B H 0.8639 0.3701 0.7407 0.284 Uiso 1 1 calc R . .
H13C H 0.9433 0.3167 0.7323 0.284 Uiso 1 1 calc R . .
C14 C 0.3984(7) 0.2443(6) 0.5481(5) 0.054(3) Uani 1 1 d . . .
H14A H 0.3965 0.2138 0.5070 0.065 Uiso 1 1 calc R . .
H14B H 0.3754 0.2974 0.5314 0.065 Uiso 1 1 calc R . .
C15 C 0.5349(10) 0.3995(7) 0.6555(7) 0.079(4) Uani 1 1 d . . .
H15 H 0.5169 0.4117 0.6051 0.095 Uiso 1 1 calc R . .
C16 C 0.4664(13) 0.4391(10) 0.6808(10) 0.151(7) Uani 1 1 d . . .
H16A H 0.4034 0.4253 0.6501 0.226 Uiso 1 1 calc R . .
H16B H 0.4744 0.4960 0.6804 0.226 Uiso 1 1 calc R . .
H16C H 0.4772 0.4218 0.7282 0.226 Uiso 1 1 calc R . .
C17 C 0.6315(11) 0.4277(9) 0.6928(8) 0.129(6) Uani 1 1 d . . .
H17A H 0.6545 0.4085 0.7407 0.194 Uiso 1 1 calc R . .
H17B H 0.6322 0.4850 0.6929 0.194 Uiso 1 1 calc R . .
H17C H 0.6710 0.4082 0.6691 0.194 Uiso 1 1 calc R . .
C18 C 0.6348(14) 0.1392(10) 0.6774(10) 0.128(6) Uani 1 1 d . . .
H18 H 0.6714 0.1423 0.6469 0.154 Uiso 1 1 calc R . .
C19 C 0.6114(18) 0.0554(13) 0.6918(13) 0.264(16) Uani 1 1 d . . .
H19A H 0.6634 0.0208 0.6966 0.396 Uiso 1 1 calc R . .
H19B H 0.5564 0.0374 0.6532 0.396 Uiso 1 1 calc R . .
H19C H 0.5993 0.0545 0.7349 0.396 Uiso 1 1 calc R . .
C20 C 0.6856(18) 0.1693(14) 0.7505(13) 0.236(14) Uani 1 1 d . . .
H20A H 0.6568 0.1481 0.7814 0.354 Uiso 1 1 calc R . .
H20B H 0.6826 0.2265 0.7506 0.354 Uiso 1 1 calc R . .
H20C H 0.7503 0.1526 0.7668 0.354 Uiso 1 1 calc R . .
C21 C 0.1659(9) 0.1892(8) 0.4613(8) 0.084(4) Uani 1 1 d . . .
H21 H 0.2073 0.1491 0.4528 0.101 Uiso 1 1 calc R . .
C22 C 0.1430(13) 0.2516(11) 0.4049(9) 0.150(7) Uani 1 1 d . . .
H22A H 0.1023 0.2909 0.4128 0.225 Uiso 1 1 calc R . .
H22B H 0.1119 0.2273 0.3594 0.225 Uiso 1 1 calc R . .
H22C H 0.2001 0.2767 0.4064 0.225 Uiso 1 1 calc R . .
C23 C 0.0850(12) 0.1493(11) 0.4675(9) 0.147(7) Uani 1 1 d . . .
H23A H 0.1051 0.1007 0.4939 0.220 Uiso 1 1 calc R . .
H23B H 0.0400 0.1372 0.4211 0.220 Uiso 1 1 calc R . .
H23C H 0.0565 0.1836 0.4917 0.220 Uiso 1 1 calc R . .
C24 C 0.2890(12) 0.2189(8) 0.7000(7) 0.089(4) Uani 1 1 d . . .
H24 H 0.2524 0.1701 0.6823 0.106 Uiso 1 1 calc R . .
C25 C 0.2304(15) 0.2801(12) 0.7077(11) 0.164(8) Uani 1 1 d . . .
H25A H 0.1841 0.2576 0.7237 0.247 Uiso 1 1 calc R . .
H25B H 0.1993 0.3060 0.6628 0.247 Uiso 1 1 calc R . .
H25C H 0.2678 0.3184 0.7417 0.247 Uiso 1 1 calc R . .
C26 C 0.3661(16) 0.2032(13) 0.7650(11) 0.191(10) Uani 1 1 d . . .
H26A H 0.3875 0.2524 0.7901 0.287 Uiso 1 1 calc R . .
H26B H 0.4168 0.1791 0.7550 0.287 Uiso 1 1 calc R . .
H26C H 0.3460 0.1676 0.7936 0.287 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
Yb1 O7 2.240(6) . ?
Yb1 O15 2.283(6) . ?
Yb1 O4 2.287(6) . ?
Yb1 O13 2.301(6) . ?
Yb1 O14 2.317(6) . ?
Yb1 O1 2.319(6) . ?
Yb1 Cl1 2.556(2) . ?
Yb1 H13F 2.7457 . ?
O1 P1 1.469(6) . ?
O2 C2 1.465(14) . ?
O2 P1 1.538(7) . ?
O3 C5 1.463(11) . ?
O3 P1 1.554(6) . ?
O4 P2 1.477(6) . ?
O5 C8 1.490(16) . ?
O5 P2 1.536(8) . ?
O6 C11 1.458(16) . ?
O6 P2 1.542(8) . ?
O7 P3 1.473(6) . ?
O8 C15 1.413(13) . ?
O8 P3 1.533(7) . ?
O9 C18 1.442(18) . ?
O9 P3 1.548(8) . ?
O10 P4 1.454(7) . ?
O11 C21 1.459(14) . ?
O11 P4 1.569(8) . ?
O12 C24 1.475(13) . ?
O12 P4 1.554(7) . ?
O13 H13F 0.8501 . ?
O13 H13G 0.8500 . ?
O14 H14E 0.8499 . ?
O14 H14F 0.8500 . ?
O15 H15C 0.8499 . ?
O15 H15D 0.8500 . ?
O16 H16F 0.8501 . ?
O16 H16G 0.8501 . ?
P1 C1 1.790(10) . ?
P2 C1 1.779(9) . ?
P3 C14 1.774(10) . ?
P4 C14 1.795(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C4 1.462(18) . ?
C2 C3 1.467(18) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C7 1.464(14) . ?
C5 C6 1.518(14) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C10 1.461(19) . ?
C8 C9 1.47(2) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C13 1.38(2) . ?
C11 C12 1.52(2) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C17 1.464(17) . ?
C15 C16 1.485(18) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.48(2) . ?
C18 C19 1.50(2) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C23 1.453(18) . ?
C21 C22 1.494(19) . ?
C21 H21 0.9800 . ?
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 1.408(19) . ?
C24 C26 1.43(2) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
O7 Yb1 O15 84.7(2) . . ?
O7 Yb1 O4 91.9(2) . . ?
O15 Yb1 O4 145.5(2) . . ?
O7 Yb1 O13 83.2(2) . . ?
O15 Yb1 O13 143.1(2) . . ?
O4 Yb1 O13 69.8(2) . . ?
O7 Yb1 O14 90.3(2) . . ?
O15 Yb1 O14 73.3(2) . . ?
O4 Yb1 O14 141.2(2) . . ?
O13 Yb1 O14 72.1(2) . . ?
O7 Yb1 O1 93.7(2) . . ?
O15 Yb1 O1 70.7(2) . . ?
O4 Yb1 O1 75.3(2) . . ?
O13 Yb1 O1 144.8(2) . . ?
O14 Yb1 O1 143.1(2) . . ?
O7 Yb1 Cl1 177.70(18) . . ?
O15 Yb1 Cl1 97.61(17) . . ?
O4 Yb1 Cl1 86.14(17) . . ?
O13 Yb1 Cl1 94.99(18) . . ?
O14 Yb1 Cl1 90.41(17) . . ?
O1 Yb1 Cl1 87.03(16) . . ?
O7 Yb1 H13F 77.8 . . ?
O15 Yb1 H13F 126.5 . . ?
O4 Yb1 H13F 85.8 . . ?
O13 Yb1 H13F 16.6 . . ?
O14 Yb1 H13F 57.0 . . ?
O1 Yb1 H13F 159.1 . . ?
Cl1 Yb1 H13F 100.8 . . ?
P1 O1 Yb1 136.4(3) . . ?
C2 O2 P1 125.1(7) . . ?
C5 O3 P1 121.7(6) . . ?
P2 O4 Yb1 138.3(4) . . ?
C8 O5 P2 125.4(8) . . ?
C11 O6 P2 119.3(9) . . ?
P3 O7 Yb1 151.9(4) . . ?
C15 O8 P3 126.1(7) . . ?
C18 O9 P3 125.2(9) . . ?
C21 O11 P4 122.0(7) . . ?
C24 O12 P4 120.4(7) . . ?
Yb1 O13 H13F 112.9 . . ?
Yb1 O13 H13G 132.1 . . ?
H13F O13 H13G 108.3 . . ?
Yb1 O14 H14E 117.9 . . ?
Yb1 O14 H14F 115.4 . . ?
H14E O14 H14F 108.5 . . ?
Yb1 O15 H15C 116.2 . . ?
Yb1 O15 H15D 134.5 . . ?
H15C O15 H15D 108.3 . . ?
H16F O16 H16G 108.0 . . ?
O1 P1 O2 112.8(4) . . ?
O1 P1 O3 117.3(4) . . ?
O2 P1 O3 104.3(4) . . ?
O1 P1 C1 111.4(4) . . ?
O2 P1 C1 109.1(5) . . ?
O3 P1 C1 100.9(4) . . ?
O4 P2 O5 114.1(4) . . ?
O4 P2 O6 114.4(4) . . ?
O5 P2 O6 104.9(5) . . ?
O4 P2 C1 113.3(4) . . ?
O5 P2 C1 106.5(5) . . ?
O6 P2 C1 102.6(5) . . ?
O7 P3 O8 113.2(4) . . ?
O7 P3 O9 114.8(4) . . ?
O8 P3 O9 103.2(4) . . ?
O7 P3 C14 110.5(4) . . ?
O8 P3 C14 109.8(5) . . ?
O9 P3 C14 104.8(5) . . ?
O10 P4 O12 116.1(4) . . ?
O10 P4 O11 114.2(4) . . ?
O12 P4 O11 102.3(4) . . ?
O10 P4 C14 114.2(5) . . ?
O12 P4 C14 103.5(4) . . ?
O11 P4 C14 105.0(5) . . ?
P2 C1 P1 113.4(5) . . ?
P2 C1 H1A 108.9 . . ?
P1 C1 H1A 108.9 . . ?
P2 C1 H1B 108.9 . . ?
P1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C4 C2 O2 106.1(13) . . ?
C4 C2 C3 112.2(13) . . ?
O2 C2 C3 107.5(11) . . ?
C4 C2 H2 110.3 . . ?
O2 C2 H2 110.3 . . ?
C3 C2 H2 110.3 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C7 108.6(9) . . ?
O3 C5 C6 106.1(8) . . ?
C7 C5 C6 114.1(10) . . ?
O3 C5 H5 109.3 . . ?
C7 C5 H5 109.3 . . ?
C6 C5 H5 109.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 C9 113.1(14) . . ?
C10 C8 O5 106.4(14) . . ?
C9 C8 O5 106.9(13) . . ?
C10 C8 H8 110.1 . . ?
C9 C8 H8 110.1 . . ?
O5 C8 H8 110.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 O6 105.2(15) . . ?
C13 C11 C12 110.4(19) . . ?
O6 C11 C12 105.2(14) . . ?
C13 C11 H11 111.9 . . ?
O6 C11 H11 111.9 . . ?
C12 C11 H11 111.9 . . ?
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 . . ?
P3 C14 P4 119.8(6) . . ?
P3 C14 H14A 107.4 . . ?
P4 C14 H14A 107.4 . . ?
P3 C14 H14B 107.4 . . ?
P4 C14 H14B 107.4 . . ?
H14A C14 H14B 106.9 . . ?
O8 C15 C17 111.4(12) . . ?
O8 C15 C16 108.8(12) . . ?
C17 C15 C16 112.4(13) . . ?
O8 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C16 C15 H15 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O9 C18 C20 110.8(18) . . ?
O9 C18 C19 101.3(16) . . ?
C20 C18 C19 101.3(17) . . ?
O9 C18 H18 114.0 . . ?
C20 C18 H18 114.0 . . ?
C19 C18 H18 114.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 O11 107.3(12) . . ?
C23 C21 C22 115.2(14) . . ?
O11 C21 C22 107.0(12) . . ?
C23 C21 H21 109.1 . . ?
O11 C21 H21 109.1 . . ?
C22 C21 H21 109.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 111.8(15) . . ?
C25 C24 O12 106.9(12) . . ?
C26 C24 O12 107.0(14) . . ?
C25 C24 H24 110.4 . . ?
C26 C24 H24 110.4 . . ?
O12 C24 H24 110.4 . . ?
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 . . ?

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
O7 Yb1 O1 P1 -143.9(6) . . . . ?
O15 Yb1 O1 P1 133.1(6) . . . . ?
O4 Yb1 O1 P1 -52.9(5) . . . . ?
O13 Yb1 O1 P1 -60.5(7) . . . . ?
O14 Yb1 O1 P1 120.6(5) . . . . ?
Cl1 Yb1 O1 P1 33.9(5) . . . . ?
O7 Yb1 O4 P2 119.4(6) . . . . ?
O15 Yb1 O4 P2 35.9(8) . . . . ?
O13 Yb1 O4 P2 -158.6(7) . . . . ?
O14 Yb1 O4 P2 -147.7(5) . . . . ?
O1 Yb1 O4 P2 26.1(6) . . . . ?
Cl1 Yb1 O4 P2 -61.9(6) . . . . ?
O15 Yb1 O7 P3 -53.2(9) . . . . ?
O4 Yb1 O7 P3 161.2(9) . . . . ?
O13 Yb1 O7 P3 91.8(9) . . . . ?
O14 Yb1 O7 P3 19.9(9) . . . . ?
O1 Yb1 O7 P3 -123.4(9) . . . . ?
Cl1 Yb1 O7 P3 129(4) . . . . ?
Yb1 O1 P1 O2 154.2(5) . . . . ?
Yb1 O1 P1 O3 -84.5(6) . . . . ?
Yb1 O1 P1 C1 31.0(7) . . . . ?
C2 O2 P1 O1 -19.3(10) . . . . ?
C2 O2 P1 O3 -147.8(9) . . . . ?
C2 O2 P1 C1 105.1(9) . . . . ?
C5 O3 P1 O1 -57.2(8) . . . . ?
C5 O3 P1 O2 68.4(8) . . . . ?
C5 O3 P1 C1 -178.4(8) . . . . ?
Yb1 O4 P2 O5 134.3(6) . . . . ?
Yb1 O4 P2 O6 -104.9(6) . . . . ?
Yb1 O4 P2 C1 12.2(8) . . . . ?
C8 O5 P2 O4 -20.0(12) . . . . ?
C8 O5 P2 O6 -145.9(10) . . . . ?
C8 O5 P2 C1 105.7(11) . . . . ?
C11 O6 P2 O4 -56.2(11) . . . . ?
C11 O6 P2 O5 69.6(11) . . . . ?
C11 O6 P2 C1 -179.3(10) . . . . ?
Yb1 O7 P3 O8 -135.6(8) . . . . ?
Yb1 O7 P3 O9 106.2(9) . . . . ?
Yb1 O7 P3 C14 -12.0(10) . . . . ?
C15 O8 P3 O7 40.2(11) . . . . ?
C15 O8 P3 O9 164.9(10) . . . . ?
C15 O8 P3 C14 -83.8(10) . . . . ?
C18 O9 P3 O7 32.4(13) . . . . ?
C18 O9 P3 O8 -91.2(12) . . . . ?
C18 O9 P3 C14 153.8(12) . . . . ?
C24 O12 P4 O10 -40.9(11) . . . . ?
C24 O12 P4 O11 84.1(10) . . . . ?
C24 O12 P4 C14 -166.9(10) . . . . ?
C21 O11 P4 O10 -42.4(10) . . . . ?
C21 O11 P4 O12 -168.7(8) . . . . ?
C21 O11 P4 C14 83.4(9) . . . . ?
O4 P2 C1 P1 -49.3(8) . . . . ?
O5 P2 C1 P1 -175.5(6) . . . . ?
O6 P2 C1 P1 74.5(7) . . . . ?
O1 P1 C1 P2 30.5(8) . . . . ?
O2 P1 C1 P2 -94.7(6) . . . . ?
O3 P1 C1 P2 155.8(6) . . . . ?
P1 O2 C2 C4 -137.4(10) . . . . ?
P1 O2 C2 C3 102.3(12) . . . . ?
P1 O3 C5 C7 108.2(9) . . . . ?
P1 O3 C5 C6 -128.7(9) . . . . ?
P2 O5 C8 C10 151.6(11) . . . . ?
P2 O5 C8 C9 -87.3(13) . . . . ?
P2 O6 C11 C13 131.1(15) . . . . ?
P2 O6 C11 C12 -112.2(14) . . . . ?
O7 P3 C14 P4 164.8(5) . . . . ?
O8 P3 C14 P4 -69.6(7) . . . . ?
O9 P3 C14 P4 40.6(7) . . . . ?
O10 P4 C14 P3 -74.1(7) . . . . ?
O12 P4 C14 P3 53.1(7) . . . . ?
O11 P4 C14 P3 160.0(6) . . . . ?
P3 O8 C15 C17 -104.8(12) . . . . ?
P3 O8 C15 C16 130.7(11) . . . . ?
P3 O9 C18 C20 88.7(18) . . . . ?
P3 O9 C18 C19 -164.5(13) . . . . ?
P4 O11 C21 C23 110.3(12) . . . . ?
P4 O11 C21 C22 -125.6(11) . . . . ?
P4 O12 C24 C25 -123.2(13) . . . . ?
P4 O12 C24 C26 116.9(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.408
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.136
####################################################################### 
# 
# 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_111030e
_database_code_depnum_ccdc_archive 'CCDC 868853'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H78 Cl3 Nd O22 P4'
_chemical_formula_weight         1117.35

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.3830(10)
_cell_length_b                   15.2969(14)
_cell_length_c                   18.6231(18)
_cell_angle_alpha                85.654(2)
_cell_angle_beta                 82.4010(10)
_cell_angle_gamma                76.2460(10)
_cell_volume                     2844.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4018
_cell_measurement_theta_min      2.426
_cell_measurement_theta_max      23.021

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1162
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5907
_exptl_absorpt_correction_T_max  0.9083
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14781
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0942
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         25.02
_reflns_number_total             9887
_reflns_number_gt                6933
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0891P)²+8.5845P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9887
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1882
_refine_ls_wR_factor_gt          0.1596
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.50344(4) 0.67316(3) 0.70103(2) 0.02867(16) Uani 1 1 d . . .
Cl1 Cl 0.4635(2) 0.62443(16) 0.43310(12) 0.0486(6) Uani 1 1 d . . .
Cl2 Cl 0.8996(3) 0.5598(2) 0.84040(14) 0.0652(7) Uani 1 1 d . . .
Cl3 Cl 0.8345(3) 0.83214(18) 0.68657(17) 0.0671(7) Uani 1 1 d . . .
O1 O 0.4805(5) 0.7687(3) 0.5907(3) 0.0345(13) Uani 1 1 d . . .
O2 O 0.5634(6) 0.8669(4) 0.4874(3) 0.0449(15) Uani 1 1 d . . .
O3 O 0.3289(6) 0.9102(4) 0.5397(3) 0.0431(14) Uani 1 1 d . . .
O4 O 0.4484(6) 0.8306(4) 0.7384(3) 0.0461(15) Uani 1 1 d . . .
O5 O 0.4672(8) 0.9920(5) 0.7546(4) 0.075(2) Uani 1 1 d . . .
O6 O 0.2759(7) 0.9722(5) 0.7039(4) 0.068(2) Uani 1 1 d . . .
O7 O 0.4212(6) 0.6544(4) 0.8303(3) 0.0418(14) Uani 1 1 d . . .
O8 O 0.3419(6) 0.5836(5) 0.9503(3) 0.0559(18) Uani 1 1 d . . .
O9 O 0.5359(7) 0.6491(4) 0.9452(3) 0.0552(17) Uani 1 1 d . . .
O10 O 0.5763(6) 0.5148(4) 0.7352(3) 0.0383(13) Uani 1 1 d . . .
O11 O 0.6669(6) 0.3597(4) 0.7929(3) 0.0503(16) Uani 1 1 d . . .
O12 O 0.4252(6) 0.4259(4) 0.8142(3) 0.0444(15) Uani 1 1 d . . .
O13 O 0.4526(6) 0.5851(4) 0.6052(3) 0.0395(14) Uani 1 1 d . . .
H13I H 0.4511 0.6065 0.5617 0.047 Uiso 1 1 d R . .
H13J H 0.4741 0.5280 0.6041 0.047 Uiso 1 1 d R . .
O14 O 0.7131(5) 0.6300(4) 0.6225(3) 0.0433(14) Uani 1 1 d . . .
H14C H 0.7843 0.6052 0.6409 0.052 Uiso 1 1 d R . .
H14D H 0.7198 0.6113 0.5800 0.052 Uiso 1 1 d R . .
O15 O 0.2614(5) 0.6963(4) 0.7098(3) 0.0482(16) Uani 1 1 d . . .
H15C H 0.2218 0.6880 0.6746 0.058 Uiso 1 1 d R . .
H15D H 0.2029 0.7092 0.7462 0.058 Uiso 1 1 d R . .
O16 O 0.6850(6) 0.6938(4) 0.7655(3) 0.0468(15) Uani 1 1 d . . .
H16F H 0.7424 0.6555 0.7870 0.056 Uiso 1 1 d R . .
H16G H 0.7234 0.7331 0.7432 0.056 Uiso 1 1 d R . .
O17 O 0.0764(7) 0.6787(5) 0.6210(4) 0.0615(18) Uani 1 1 d . . .
H17F H 0.0466 0.6323 0.6350 0.074 Uiso 1 1 d R . .
H17G H 0.0182 0.7248 0.6360 0.074 Uiso 1 1 d R . .
O18 O 0.0283(7) 0.7334(6) 0.8043(4) 0.079(2) Uani 1 1 d . . .
H18C H 0.0000 0.6861 0.8167 0.094 Uiso 1 1 d R . .
H18D H -0.0188 0.7635 0.7728 0.094 Uiso 1 1 d R . .
O19 O 0.9483(6) 0.5458(4) 0.6743(3) 0.0550(17) Uani 1 1 d . . .
H19F H 0.9385 0.5408 0.7204 0.066 Uiso 1 1 d R . .
H19G H 0.9748 0.4934 0.6578 0.066 Uiso 1 1 d R . .
O20 O 0.1642(7) 0.6217(5) 0.4832(4) 0.073(2) Uani 1 1 d . . .
H20F H 0.2221 0.6291 0.4479 0.087 Uiso 1 1 d R . .
H20G H 0.2038 0.6105 0.5211 0.087 Uiso 1 1 d R . .
O21 O 0.9675(7) 0.6091(5) 0.3981(4) 0.070(2) Uani 1 1 d . . .
H21C H 0.9022 0.5950 0.4251 0.083 Uiso 1 1 d R . .
H21D H 1.0267 0.6125 0.4245 0.083 Uiso 1 1 d R . .
O22 O 0.7502(6) 0.5639(4) 0.4850(3) 0.0553(17) Uani 1 1 d . . .
H22F H 0.6728 0.5774 0.4712 0.066 Uiso 1 1 d R . .
H22G H 0.7716 0.5073 0.4940 0.066 Uiso 1 1 d R . .
P1 P 0.4694(2) 0.86122(13) 0.55912(11) 0.0318(5) Uani 1 1 d . A .
P2 P 0.4235(2) 0.92483(15) 0.71022(13) 0.0424(6) Uani 1 1 d . A .
P3 P 0.4601(2) 0.60348(16) 0.89776(11) 0.0381(5) Uani 1 1 d . . .
P4 P 0.5630(2) 0.45152(14) 0.79848(12) 0.0365(5) Uani 1 1 d . . .
C1 C 0.5038(8) 0.9345(5) 0.6206(5) 0.038(2) Uani 1 1 d . . .
H1 H 0.5589 0.9743 0.6069 0.045 Uiso 1 1 calc R A .
C2 C 0.6849(9) 0.8001(6) 0.4626(5) 0.047(2) Uani 1 1 d . . .
H2 H 0.6818 0.7415 0.4872 0.056 Uiso 1 1 calc R . .
C3 C 0.8036(11) 0.8306(10) 0.4823(7) 0.091(4) Uani 1 1 d . . .
H3A H 0.8013 0.8908 0.4627 0.136 Uiso 1 1 calc R . .
H3B H 0.8846 0.7908 0.4626 0.136 Uiso 1 1 calc R . .
H3C H 0.8003 0.8296 0.5341 0.136 Uiso 1 1 calc R . .
C4 C 0.6850(11) 0.7937(8) 0.3833(6) 0.068(3) Uani 1 1 d . . .
H4A H 0.6001 0.7852 0.3740 0.102 Uiso 1 1 calc R . .
H4B H 0.7543 0.7435 0.3662 0.102 Uiso 1 1 calc R . .
H4C H 0.7007 0.8482 0.3584 0.102 Uiso 1 1 calc R . .
C5 C 0.2551(10) 0.8657(7) 0.4965(6) 0.059(3) Uani 1 1 d . . .
H5 H 0.2959 0.8011 0.4938 0.071 Uiso 1 1 calc R . .
C6 C 0.2556(13) 0.9107(9) 0.4233(7) 0.085(4) Uani 1 1 d . . .
H6A H 0.2138 0.9735 0.4272 0.128 Uiso 1 1 calc R . .
H6B H 0.2074 0.8836 0.3942 0.128 Uiso 1 1 calc R . .
H6C H 0.3460 0.9042 0.4010 0.128 Uiso 1 1 calc R . .
C7 C 0.1153(13) 0.8819(11) 0.5385(8) 0.107(5) Uani 1 1 d . . .
H7A H 0.0904 0.8253 0.5493 0.160 Uiso 1 1 calc R . .
H7B H 0.0526 0.9204 0.5097 0.160 Uiso 1 1 calc R . .
H7C H 0.1151 0.9100 0.5829 0.160 Uiso 1 1 calc R . .
C8 C 0.5574(13) 0.9731(9) 0.8095(7) 0.079(4) Uani 1 1 d . . .
H8 H 0.6021 0.9091 0.8131 0.095 Uiso 1 1 calc R . .
C9 C 0.6554(16) 1.0315(11) 0.7894(9) 0.125(6) Uani 1 1 d . . .
H9A H 0.7043 1.0156 0.7429 0.188 Uiso 1 1 calc R . .
H9B H 0.7164 1.0226 0.8252 0.188 Uiso 1 1 calc R . .
H9C H 0.6083 1.0935 0.7870 0.188 Uiso 1 1 calc R . .
C10 C 0.4673(18) 1.0039(12) 0.8797(8) 0.132(6) Uani 1 1 d . . .
H10A H 0.4080 1.0610 0.8704 0.198 Uiso 1 1 calc R . .
H10B H 0.5216 1.0098 0.9162 0.198 Uiso 1 1 calc R . .
H10C H 0.4161 0.9601 0.8964 0.198 Uiso 1 1 calc R . .
C11 C 0.157(3) 0.944(4) 0.735(2) 0.075(10) Uani 0.55(7) 1 d P A 1
H11 H 0.1525 0.8884 0.7144 0.090 Uiso 0.55(7) 1 calc PR A 1
C12 C 0.173(5) 0.928(4) 0.816(4) 0.110(16) Uani 0.55(7) 1 d P A 1
H12A H 0.2591 0.8901 0.8222 0.165 Uiso 0.55(7) 1 calc PR A 1
H12B H 0.1049 0.8986 0.8398 0.165 Uiso 0.55(7) 1 calc PR A 1
H12C H 0.1633 0.9843 0.8380 0.165 Uiso 0.55(7) 1 calc PR A 1
C13 C 0.032(5) 1.018(4) 0.723(4) 0.125(18) Uani 0.55(7) 1 d P A 1
H13A H 0.0490 1.0759 0.7299 0.187 Uiso 0.55(7) 1 calc PR A 1
H13B H -0.0412 1.0084 0.7572 0.187 Uiso 0.55(7) 1 calc PR A 1
H13C H 0.0115 1.0163 0.6747 0.187 Uiso 0.55(7) 1 calc PR A 1
C11' C 0.159(3) 0.994(4) 0.755(2) 0.076(13) Uani 0.45(7) 1 d P A 2
H11' H 0.1568 1.0475 0.7811 0.091 Uiso 0.45(7) 1 calc PR A 2
C12' C 0.108(7) 0.922(5) 0.806(4) 0.110(19) Uani 0.45(7) 1 d P A 2
H12D H 0.0563 0.8933 0.7803 0.165 Uiso 0.45(7) 1 calc PR A 2
H12E H 0.0524 0.9510 0.8470 0.165 Uiso 0.45(7) 1 calc PR A 2
H12F H 0.1819 0.8785 0.8221 0.165 Uiso 0.45(7) 1 calc PR A 2
C13' C 0.075(7) 1.017(5) 0.691(4) 0.116(19) Uani 0.45(7) 1 d P A 2
H13D H 0.1326 1.0084 0.6459 0.174 Uiso 0.45(7) 1 calc PR A 2
H13E H 0.0248 1.0780 0.6926 0.174 Uiso 0.45(7) 1 calc PR A 2
H13F H 0.0140 0.9774 0.6937 0.174 Uiso 0.45(7) 1 calc PR A 2
C14 C 0.5784(9) 0.4992(6) 0.8802(4) 0.042(2) Uani 1 1 d . . .
H14 H 0.6418 0.4725 0.9109 0.050 Uiso 1 1 calc R . .
C15 C 0.5154(12) 0.7467(8) 0.9520(6) 0.067(3) Uani 1 1 d . . .
H15 H 0.4821 0.7789 0.9082 0.080 Uiso 1 1 calc R . .
C16 C 0.6472(15) 0.7628(9) 0.9595(8) 0.101(5) Uani 1 1 d . . .
H16A H 0.6796 0.7308 1.0023 0.152 Uiso 1 1 calc R . .
H16B H 0.6394 0.8262 0.9633 0.152 Uiso 1 1 calc R . .
H16C H 0.7085 0.7420 0.9177 0.152 Uiso 1 1 calc R . .
C17 C 0.4157(17) 0.7711(10) 1.0147(9) 0.127(6) Uani 1 1 d . . .
H17A H 0.4496 0.7406 1.0577 0.191 Uiso 1 1 calc R . .
H17B H 0.3353 0.7538 1.0079 0.191 Uiso 1 1 calc R . .
H17C H 0.3968 0.8351 1.0199 0.191 Uiso 1 1 calc R . .
C18 C 0.2108(10) 0.5762(8) 0.9314(5) 0.059(3) Uani 1 1 d . . .
H18 H 0.2099 0.5845 0.8787 0.070 Uiso 1 1 calc R . .
C19 C 0.1913(12) 0.4851(8) 0.9554(6) 0.076(3) Uani 1 1 d . . .
H19A H 0.2668 0.4404 0.9359 0.114 Uiso 1 1 calc R . .
H19B H 0.1118 0.4766 0.9385 0.114 Uiso 1 1 calc R . .
H19C H 0.1825 0.4792 1.0074 0.114 Uiso 1 1 calc R . .
C20 C 0.1096(13) 0.6499(10) 0.9676(7) 0.094(4) Uani 1 1 d . . .
H20A H 0.1088 0.6409 1.0192 0.141 Uiso 1 1 calc R . .
H20B H 0.0231 0.6500 0.9546 0.141 Uiso 1 1 calc R . .
H20C H 0.1313 0.7066 0.9524 0.141 Uiso 1 1 calc R . .
C21 C 0.7955(10) 0.3426(6) 0.7471(5) 0.054(3) Uani 1 1 d . . .
H21 H 0.8024 0.3968 0.7166 0.064 Uiso 1 1 calc R . .
C22 C 0.9014(13) 0.3220(9) 0.7927(8) 0.099(5) Uani 1 1 d . . .
H22A H 0.8947 0.3721 0.8221 0.148 Uiso 1 1 calc R . .
H22B H 0.9860 0.3103 0.7631 0.148 Uiso 1 1 calc R . .
H22C H 0.8939 0.2697 0.8235 0.148 Uiso 1 1 calc R . .
C23 C 0.7953(12) 0.2693(8) 0.7008(7) 0.081(4) Uani 1 1 d . . .
H23A H 0.7816 0.2175 0.7306 0.122 Uiso 1 1 calc R . .
H23B H 0.8794 0.2541 0.6709 0.122 Uiso 1 1 calc R . .
H23C H 0.7247 0.2883 0.6706 0.122 Uiso 1 1 calc R . .
C24 C 0.3757(10) 0.3791(6) 0.7604(5) 0.050(2) Uani 1 1 d . . .
H24 H 0.4445 0.3651 0.7188 0.061 Uiso 1 1 calc R . .
C25 C 0.3522(15) 0.2923(9) 0.7984(7) 0.092(4) Uani 1 1 d . . .
H25A H 0.4337 0.2578 0.8149 0.138 Uiso 1 1 calc R . .
H25B H 0.3229 0.2580 0.7652 0.138 Uiso 1 1 calc R . .
H25C H 0.2849 0.3059 0.8391 0.138 Uiso 1 1 calc R . .
C26 C 0.2544(11) 0.4417(8) 0.7358(6) 0.074(3) Uani 1 1 d . . .
H26A H 0.1885 0.4575 0.7767 0.111 Uiso 1 1 calc R . .
H26B H 0.2190 0.4127 0.7015 0.111 Uiso 1 1 calc R . .
H26C H 0.2778 0.4952 0.7131 0.111 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 O10 2.422(5) . ?
Nd1 O1 2.435(5) . ?
Nd1 O14 2.436(5) . ?
Nd1 O15 2.438(6) . ?
Nd1 O16 2.456(5) . ?
Nd1 O7 2.465(5) . ?
Nd1 O4 2.470(6) . ?
Nd1 O13 2.496(5) . ?
O1 P1 1.475(5) . ?
O2 C2 1.467(10) . ?
O2 P1 1.556(6) . ?
O3 C5 1.481(11) . ?
O3 P1 1.549(6) . ?
O4 P2 1.472(6) . ?
O5 C8 1.445(14) . ?
O5 P2 1.548(7) . ?
O6 C11' 1.43(4) . ?
O6 C11 1.44(3) . ?
O6 P2 1.547(7) . ?
O7 P3 1.478(6) . ?
O8 C18 1.482(11) . ?
O8 P3 1.540(6) . ?
O9 C15 1.470(12) . ?
O9 P3 1.558(6) . ?
O10 P4 1.481(5) . ?
O11 C21 1.466(11) . ?
O11 P4 1.555(6) . ?
O12 C24 1.483(10) . ?
O12 P4 1.557(6) . ?
O13 H13I 0.8500 . ?
O13 H13J 0.8499 . ?
O14 H14C 0.8500 . ?
O14 H14D 0.8500 . ?
O15 H15C 0.8501 . ?
O15 H15D 0.8499 . ?
O16 H16F 0.8500 . ?
O16 H16G 0.8501 . ?
O17 H17F 0.8499 . ?
O17 H17G 0.8501 . ?
O18 H18C 0.8499 . ?
O18 H18D 0.8499 . ?
O19 H19F 0.8501 . ?
O19 H19G 0.8500 . ?
O20 H20F 0.8500 . ?
O20 H20G 0.8500 . ?
O21 H21C 0.8501 . ?
O21 H21D 0.8500 . ?
O22 H22F 0.8501 . ?
O22 H22G 0.8501 . ?
P1 C1 1.785(8) . ?
P2 C1 1.777(9) . ?
P3 C14 1.789(9) . ?
P4 C14 1.778(8) . ?
C1 H1 0.9300 . ?
C2 C4 1.489(13) . ?
C2 C3 1.514(14) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.479(15) . ?
C5 C7 1.530(17) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.501(18) . ?
C8 C10 1.538(18) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C13 1.53(7) . ?
C11 C12 1.53(8) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11' C12' 1.53(9) . ?
C11' C13' 1.55(9) . ?
C11' H11' 0.9800 . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14 H14 0.9300 . ?
C15 C17 1.462(18) . ?
C15 C16 1.473(17) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.482(16) . ?
C18 C19 1.483(15) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.439(15) . ?
C21 C23 1.467(14) . ?
C21 H21 0.9800 . ?
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 C26 1.492(14) . ?
C24 C25 1.514(14) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
O10 Nd1 O1 138.36(17) . . ?
O10 Nd1 O14 78.12(19) . . ?
O1 Nd1 O14 73.22(19) . . ?
O10 Nd1 O15 103.2(2) . . ?
O1 Nd1 O15 84.88(19) . . ?
O14 Nd1 O15 145.2(2) . . ?
O10 Nd1 O16 85.5(2) . . ?
O1 Nd1 O16 112.44(19) . . ?
O14 Nd1 O16 71.55(19) . . ?
O15 Nd1 O16 143.0(2) . . ?
O10 Nd1 O7 73.13(18) . . ?
O1 Nd1 O7 146.03(18) . . ?
O14 Nd1 O7 137.63(19) . . ?
O15 Nd1 O7 72.8(2) . . ?
O16 Nd1 O7 75.7(2) . . ?
O10 Nd1 O4 147.55(19) . . ?
O1 Nd1 O4 73.33(18) . . ?
O14 Nd1 O4 114.6(2) . . ?
O15 Nd1 O4 83.1(2) . . ?
O16 Nd1 O4 72.0(2) . . ?
O7 Nd1 O4 78.75(19) . . ?
O10 Nd1 O13 72.41(18) . . ?
O1 Nd1 O13 71.46(17) . . ?
O14 Nd1 O13 75.09(19) . . ?
O15 Nd1 O13 72.43(19) . . ?
O16 Nd1 O13 143.05(19) . . ?
O7 Nd1 O13 122.74(19) . . ?
O4 Nd1 O13 138.42(19) . . ?
P1 O1 Nd1 145.2(3) . . ?
C2 O2 P1 126.7(5) . . ?
C5 O3 P1 120.5(5) . . ?
P2 O4 Nd1 143.1(4) . . ?
C8 O5 P2 128.7(7) . . ?
C11' O6 C11 35.3(15) . . ?
C11' O6 P2 133.7(16) . . ?
C11 O6 P2 128.7(14) . . ?
P3 O7 Nd1 141.5(3) . . ?
C18 O8 P3 126.9(6) . . ?
C15 O9 P3 125.4(6) . . ?
P4 O10 Nd1 139.8(3) . . ?
C21 O11 P4 125.9(5) . . ?
C24 O12 P4 121.2(6) . . ?
Nd1 O13 H13I 120.5 . . ?
Nd1 O13 H13J 124.5 . . ?
H13I O13 H13J 108.0 . . ?
Nd1 O14 H14C 119.7 . . ?
Nd1 O14 H14D 124.4 . . ?
H14C O14 H14D 108.3 . . ?
Nd1 O15 H15C 122.5 . . ?
Nd1 O15 H15D 129.5 . . ?
H15C O15 H15D 107.8 . . ?
Nd1 O16 H16F 130.4 . . ?
Nd1 O16 H16G 110.9 . . ?
H16F O16 H16G 108.3 . . ?
H17F O17 H17G 108.1 . . ?
H18C O18 H18D 108.2 . . ?
H19F O19 H19G 108.7 . . ?
H20F O20 H20G 107.3 . . ?
H21C O21 H21D 108.4 . . ?
H22F O22 H22G 108.5 . . ?
O1 P1 O3 115.3(3) . . ?
O1 P1 O2 113.6(3) . . ?
O3 P1 O2 104.4(3) . . ?
O1 P1 C1 112.1(3) . . ?
O3 P1 C1 103.0(4) . . ?
O2 P1 C1 107.5(4) . . ?
O4 P2 O6 116.1(4) . . ?
O4 P2 O5 116.4(4) . . ?
O6 P2 O5 101.7(4) . . ?
O4 P2 C1 111.6(4) . . ?
O6 P2 C1 103.7(4) . . ?
O5 P2 C1 106.0(4) . . ?
O7 P3 O8 114.1(4) . . ?
O7 P3 O9 115.7(4) . . ?
O8 P3 O9 104.1(4) . . ?
O7 P3 C14 112.3(4) . . ?
O8 P3 C14 108.3(4) . . ?
O9 P3 C14 101.3(4) . . ?
O10 P4 O11 114.1(3) . . ?
O10 P4 O12 115.1(3) . . ?
O11 P4 O12 104.6(3) . . ?
O10 P4 C14 111.3(4) . . ?
O11 P4 C14 107.5(4) . . ?
O12 P4 C14 103.4(4) . . ?
P2 C1 P1 114.0(4) . . ?
P2 C1 H1 123.0 . . ?
P1 C1 H1 123.0 . . ?
O2 C2 C4 106.6(8) . . ?
O2 C2 C3 108.1(8) . . ?
C4 C2 C3 113.8(9) . . ?
O2 C2 H2 109.4 . . ?
C4 C2 H2 109.4 . . ?
C3 C2 H2 109.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 O3 107.7(8) . . ?
C6 C5 C7 112.4(10) . . ?
O3 C5 C7 103.3(9) . . ?
C6 C5 H5 111.0 . . ?
O3 C5 H5 111.0 . . ?
C7 C5 H5 111.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O5 C8 C9 106.3(12) . . ?
O5 C8 C10 104.0(11) . . ?
C9 C8 C10 110.6(12) . . ?
O5 C8 H8 111.9 . . ?
C9 C8 H8 111.9 . . ?
C10 C8 H8 111.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 C13 111(3) . . ?
O6 C11 C12 105(4) . . ?
C13 C11 C12 111(4) . . ?
O6 C11 H11 110.1 . . ?
C13 C11 H11 110.1 . . ?
C12 C11 H11 110.1 . . ?
O6 C11' C12' 123(4) . . ?
O6 C11' C13' 88(4) . . ?
C12' C11' C13' 109(5) . . ?
O6 C11' H11' 111.4 . . ?
C12' C11' H11' 111.4 . . ?
C13' C11' H11' 111.4 . . ?
C11' C12' H12D 109.5 . . ?
C11' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C11' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C11' C13' H13D 109.5 . . ?
C11' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C11' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
P4 C14 P3 113.6(4) . . ?
P4 C14 H14 123.2 . . ?
P3 C14 H14 123.2 . . ?
C17 C15 O9 106.9(10) . . ?
C17 C15 C16 114.2(11) . . ?
O9 C15 C16 106.2(10) . . ?
C17 C15 H15 109.8 . . ?
O9 C15 H15 109.8 . . ?
C16 C15 H15 109.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 O8 106.3(9) . . ?
C20 C18 C19 113.5(10) . . ?
O8 C18 C19 108.4(8) . . ?
C20 C18 H18 109.5 . . ?
O8 C18 H18 109.5 . . ?
C19 C18 H18 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 O11 109.0(9) . . ?
C22 C21 C23 113.8(10) . . ?
O11 C21 C23 106.4(9) . . ?
C22 C21 H21 109.2 . . ?
O11 C21 H21 109.2 . . ?
C23 C21 H21 109.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O12 C24 C26 107.6(8) . . ?
O12 C24 C25 106.0(8) . . ?
C26 C24 C25 114.9(10) . . ?
O12 C24 H24 109.4 . . ?
C26 C24 H24 109.4 . . ?
C25 C24 H24 109.4 . . ?
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 . . ?

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
O10 Nd1 O1 P1 -159.4(5) . . . . ?
O14 Nd1 O1 P1 -110.9(6) . . . . ?
O15 Nd1 O1 P1 96.5(6) . . . . ?
O16 Nd1 O1 P1 -49.7(6) . . . . ?
O7 Nd1 O1 P1 48.1(8) . . . . ?
O4 Nd1 O1 P1 12.1(6) . . . . ?
O13 Nd1 O1 P1 169.6(6) . . . . ?
O10 Nd1 O4 P2 166.6(5) . . . . ?
O1 Nd1 O4 P2 -2.8(6) . . . . ?
O14 Nd1 O4 P2 59.3(7) . . . . ?
O15 Nd1 O4 P2 -89.5(6) . . . . ?
O16 Nd1 O4 P2 118.3(7) . . . . ?
O7 Nd1 O4 P2 -163.2(7) . . . . ?
O13 Nd1 O4 P2 -35.9(8) . . . . ?
O10 Nd1 O7 P3 37.2(5) . . . . ?
O1 Nd1 O7 P3 -161.5(4) . . . . ?
O14 Nd1 O7 P3 -12.1(7) . . . . ?
O15 Nd1 O7 P3 147.4(6) . . . . ?
O16 Nd1 O7 P3 -52.3(6) . . . . ?
O4 Nd1 O7 P3 -126.4(6) . . . . ?
O13 Nd1 O7 P3 92.4(6) . . . . ?
O1 Nd1 O10 P4 -160.6(4) . . . . ?
O14 Nd1 O10 P4 152.3(6) . . . . ?
O15 Nd1 O10 P4 -63.3(6) . . . . ?
O16 Nd1 O10 P4 80.2(5) . . . . ?
O7 Nd1 O10 P4 3.8(5) . . . . ?
O4 Nd1 O10 P4 34.8(7) . . . . ?
O13 Nd1 O10 P4 -129.8(6) . . . . ?
Nd1 O1 P1 O3 -106.9(6) . . . . ?
Nd1 O1 P1 O2 132.7(5) . . . . ?
Nd1 O1 P1 C1 10.6(7) . . . . ?
C5 O3 P1 O1 -49.8(8) . . . . ?
C5 O3 P1 O2 75.5(7) . . . . ?
C5 O3 P1 C1 -172.3(7) . . . . ?
C2 O2 P1 O1 -21.4(8) . . . . ?
C2 O2 P1 O3 -147.8(7) . . . . ?
C2 O2 P1 C1 103.3(7) . . . . ?
Nd1 O4 P2 O6 92.9(7) . . . . ?
Nd1 O4 P2 O5 -147.5(6) . . . . ?
Nd1 O4 P2 C1 -25.7(8) . . . . ?
C11' O6 P2 O4 62(4) . . . . ?
C11 O6 P2 O4 14(3) . . . . ?
C11' O6 P2 O5 -66(4) . . . . ?
C11 O6 P2 O5 -113(3) . . . . ?
C11' O6 P2 C1 -176(4) . . . . ?
C11 O6 P2 C1 137(3) . . . . ?
C8 O5 P2 O4 16.7(12) . . . . ?
C8 O5 P2 O6 143.8(10) . . . . ?
C8 O5 P2 C1 -108.1(10) . . . . ?
Nd1 O7 P3 O8 -148.8(5) . . . . ?
Nd1 O7 P3 O9 90.5(6) . . . . ?
Nd1 O7 P3 C14 -25.0(7) . . . . ?
C18 O8 P3 O7 26.0(9) . . . . ?
C18 O8 P3 O9 153.0(8) . . . . ?
C18 O8 P3 C14 -99.8(8) . . . . ?
C15 O9 P3 O7 32.5(9) . . . . ?
C15 O9 P3 O8 -93.5(8) . . . . ?
C15 O9 P3 C14 154.1(8) . . . . ?
Nd1 O10 P4 O11 -164.2(5) . . . . ?
Nd1 O10 P4 O12 74.8(6) . . . . ?
Nd1 O10 P4 C14 -42.5(7) . . . . ?
C21 O11 P4 O10 21.7(8) . . . . ?
C21 O11 P4 O12 148.4(7) . . . . ?
C21 O11 P4 C14 -102.1(8) . . . . ?
C24 O12 P4 O10 61.5(7) . . . . ?
C24 O12 P4 O11 -64.5(7) . . . . ?
C24 O12 P4 C14 -176.9(6) . . . . ?
O4 P2 C1 P1 51.5(6) . . . . ?
O6 P2 C1 P1 -74.2(5) . . . . ?
O5 P2 C1 P1 179.2(5) . . . . ?
O1 P1 C1 P2 -45.7(6) . . . . ?
O3 P1 C1 P2 78.8(5) . . . . ?
O2 P1 C1 P2 -171.2(4) . . . . ?
P1 O2 C2 C4 139.7(7) . . . . ?
P1 O2 C2 C3 -97.5(9) . . . . ?
P1 O3 C5 C6 -107.9(9) . . . . ?
P1 O3 C5 C7 133.0(8) . . . . ?
P2 O5 C8 C9 130.1(11) . . . . ?
P2 O5 C8 C10 -113.2(11) . . . . ?
C11' O6 C11 C13 59(5) . . . . ?
P2 O6 C11 C13 172(4) . . . . ?
C11' O6 C11 C12 -61(5) . . . . ?
P2 O6 C11 C12 53(5) . . . . ?
C11 O6 C11' C12' 42(7) . . . . ?
P2 O6 C11' C12' -57(9) . . . . ?
C11 O6 C11' C13' -70(5) . . . . ?
P2 O6 C11' C13' -168(3) . . . . ?
O10 P4 C14 P3 57.2(6) . . . . ?
O11 P4 C14 P3 -177.2(4) . . . . ?
O12 P4 C14 P3 -66.9(5) . . . . ?
O7 P3 C14 P4 -29.8(6) . . . . ?
O8 P3 C14 P4 97.2(5) . . . . ?
O9 P3 C14 P4 -153.7(5) . . . . ?
P3 O9 C15 C17 92.6(11) . . . . ?
P3 O9 C15 C16 -145.1(9) . . . . ?
P3 O8 C18 C20 -116.9(9) . . . . ?
P3 O8 C18 C19 120.7(9) . . . . ?
P4 O11 C21 C22 113.5(9) . . . . ?
P4 O11 C21 C23 -123.4(8) . . . . ?
P4 O12 C24 C26 -114.7(8) . . . . ?
P4 O12 C24 C25 121.9(8) . . . . ?

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 0.148 0.874 0.109 16 1 ' '
2 0.852 0.126 0.891 16 1 ' '
_platon_squeeze_details          ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.938
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.142
