# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_Comp2
_database_code_depnum_ccdc_archive 'CCDC 1537091'
_audit_update_record             
;
2017-03-10 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_Comp2               
;
PROBLEM: D-H Without Acceptor       O5     --  H5     ...     Please Check 
RESPONSE: The H5 is not involved in any hydrogen bonding.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H76 Al N2 Ce O5 Si, 0.5(C7 H8)'
_chemical_formula_sum            'C55.50 H80 Al Ce N2 O5 Si'
_chemical_formula_weight         1050.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3084(5)
_cell_length_b                   14.3951(5)
_cell_length_c                   16.1187(6)
_cell_angle_alpha                66.9864(7)
_cell_angle_beta                 77.5958(7)
_cell_angle_gamma                63.1834(6)
_cell_volume                     2724.14(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9425
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.920
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.6663
_exptl_absorpt_correction_T_min  0.6193
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            83315
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.507
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12948
_reflns_number_gt                12441
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+1.5246P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic-phasing
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12948
_refine_ls_number_parameters     756
_refine_ls_number_restraints     578
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0491
_refine_ls_wR_factor_gt          0.0486
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.56694(2) 0.69757(2) 0.12524(2) 0.01471(3) Uani 1 1 d . . . . .
Si1 Si 0.76649(3) 0.39194(3) 0.25610(2) 0.01278(7) Uani 1 1 d . . . . .
Al1 Al 0.70831(3) 0.22776(3) 0.22558(2) 0.01123(7) Uani 1 1 d . . . . .
O1 O 0.76365(7) 0.27410(7) 0.27779(6) 0.01390(17) Uani 1 1 d . . . . .
O2 O 0.66379(7) 0.48843(7) 0.19439(6) 0.01531(18) Uani 1 1 d D . . . .
H2 H 0.6428(13) 0.4601(13) 0.1703(11) 0.023 Uiso 1 1 d D U . . .
O3 O 0.76150(8) 0.42108(8) 0.34450(6) 0.01862(19) Uani 1 1 d . . . . .
O4 O 0.86679(7) 0.40764(8) 0.19299(6) 0.01722(18) Uani 1 1 d . . . . .
O5 O 0.63217(7) 0.34795(7) 0.14547(6) 0.01525(17) Uani 1 1 d D . . . .
H5 H 0.5967(12) 0.3486(14) 0.1115(10) 0.023 Uiso 1 1 d D U . . .
N1 N 0.62598(8) 0.15088(9) 0.29847(7) 0.0132(2) Uani 1 1 d . . . . .
N2 N 0.80587(8) 0.11734(9) 0.17842(7) 0.0137(2) Uani 1 1 d . . . . .
C1 C 0.52774(11) 0.04159(12) 0.31083(10) 0.0217(3) Uani 1 1 d . . . . .
H1A H 0.5167 0.0323 0.3752 0.033 Uiso 1 1 calc R U . . .
H1B H 0.5463 -0.0291 0.3032 0.033 Uiso 1 1 calc R U . . .
H1C H 0.4632 0.0971 0.2798 0.033 Uiso 1 1 calc R U . . .
C2 C 0.61537(10) 0.07924(10) 0.27124(9) 0.0154(2) Uani 1 1 d . . . . .
C3 C 0.68339(10) 0.03489(11) 0.20688(9) 0.0162(2) Uani 1 1 d . . . . .
H3 H 0.6639 -0.0078 0.1871 0.019 Uiso 1 1 calc R U . . .
C4 C 0.77674(10) 0.04602(10) 0.16829(9) 0.0156(2) Uani 1 1 d . . . . .
C5 C 0.84650(11) -0.02804(13) 0.11479(11) 0.0245(3) Uani 1 1 d . . . . .
H5A H 0.8089 -0.0657 0.1058 0.037 Uiso 1 1 calc R U . . .
H5B H 0.9098 -0.0831 0.1477 0.037 Uiso 1 1 calc R U . . .
H5C H 0.8661 0.0165 0.0560 0.037 Uiso 1 1 calc R U . . .
C6 C 0.56084(10) 0.18053(11) 0.37441(8) 0.0146(2) Uani 1 1 d . . . . .
C7 C 0.45913(10) 0.26453(11) 0.36168(9) 0.0162(2) Uani 1 1 d . . . . .
C8 C 0.40197(11) 0.29420(12) 0.43628(10) 0.0204(3) Uani 1 1 d . . . . .
H8 H 0.3335 0.3519 0.4288 0.024 Uiso 1 1 calc R U . . .
C9 C 0.44340(12) 0.24099(12) 0.52065(10) 0.0222(3) Uani 1 1 d . . . . .
H9 H 0.4032 0.2616 0.5707 0.027 Uiso 1 1 calc R U . . .
C10 C 0.54353(11) 0.15762(12) 0.53228(9) 0.0203(3) Uani 1 1 d . . . . .
H10 H 0.5713 0.1219 0.5905 0.024 Uiso 1 1 calc R U . . .
C11 C 0.60463(10) 0.12481(11) 0.46043(9) 0.0164(2) Uani 1 1 d . . . . .
C12 C 0.71441(11) 0.03198(12) 0.47508(9) 0.0209(3) Uani 1 1 d . . . . .
H12 H 0.7620 0.0567 0.4250 0.025 Uiso 1 1 calc R U . . .
C13 C 0.75859(13) 0.00483(14) 0.56429(10) 0.0302(3) Uani 1 1 d . . . . .
H13A H 0.7198 -0.0301 0.6147 0.045 Uiso 1 1 calc R U . . .
H13B H 0.7514 0.0731 0.5700 0.045 Uiso 1 1 calc R U . . .
H13C H 0.8329 -0.0459 0.5652 0.045 Uiso 1 1 calc R U . . .
C14 C 0.71887(14) -0.07547(13) 0.47186(11) 0.0303(3) Uani 1 1 d . . . . .
H14A H 0.6662 -0.0965 0.5151 0.046 Uiso 1 1 calc R U . . .
H14B H 0.7887 -0.1346 0.4875 0.046 Uiso 1 1 calc R U . . .
H14C H 0.7045 -0.0637 0.4109 0.046 Uiso 1 1 calc R U . . .
C15 C 0.40661(10) 0.32453(11) 0.27148(9) 0.0181(3) Uani 1 1 d . . . . .
H15 H 0.4545 0.2896 0.2269 0.022 Uiso 1 1 calc R U . . .
C16 C 0.38745(12) 0.44716(12) 0.23602(11) 0.0261(3) Uani 1 1 d . . . . .
H16A H 0.4541 0.4533 0.2305 0.039 Uiso 1 1 calc R U . . .
H16B H 0.3391 0.4833 0.2782 0.039 Uiso 1 1 calc R U . . .
H16C H 0.3569 0.4831 0.1768 0.039 Uiso 1 1 calc R U . . .
C17 C 0.30228(11) 0.31479(15) 0.27914(10) 0.0272(3) Uani 1 1 d . . . . .
H17A H 0.2533 0.3512 0.3209 0.041 Uiso 1 1 calc R U . . .
H17B H 0.3145 0.2366 0.3019 0.041 Uiso 1 1 calc R U . . .
H17C H 0.2725 0.3504 0.2196 0.041 Uiso 1 1 calc R U . . .
C18 C 0.91310(10) 0.10556(11) 0.15117(9) 0.0156(2) Uani 1 1 d . . . . .
C19 C 0.99283(10) 0.02201(11) 0.21008(9) 0.0191(3) Uani 1 1 d . . . . .
C20 C 1.09590(11) 0.01017(12) 0.18332(10) 0.0232(3) Uani 1 1 d . . . . .
H20 H 1.1510 -0.0462 0.2217 0.028 Uiso 1 1 calc R U . . .
C21 C 1.11904(11) 0.07919(12) 0.10174(11) 0.0239(3) Uani 1 1 d . . . . .
H21 H 1.1897 0.0700 0.0847 0.029 Uiso 1 1 calc R U . . .
C22 C 1.03994(11) 0.16136(12) 0.04503(10) 0.0207(3) Uani 1 1 d . . . . .
H22 H 1.0568 0.2086 -0.0105 0.025 Uiso 1 1 calc R U . . .
C23 C 0.93529(10) 0.17624(11) 0.06794(9) 0.0170(2) Uani 1 1 d . . . . .
C24 C 0.85189(11) 0.26550(12) 0.00114(9) 0.0199(3) Uani 1 1 d . . . . .
H24 H 0.7823 0.2649 0.0281 0.024 Uiso 1 1 calc R U . . .
C25 C 0.84706(13) 0.38030(12) -0.01771(11) 0.0286(3) Uani 1 1 d . . . . .
H25A H 0.8333 0.3951 0.0391 0.043 Uiso 1 1 calc R U . . .
H25B H 0.7907 0.4362 -0.0586 0.043 Uiso 1 1 calc R U . . .
H25C H 0.9141 0.3831 -0.0457 0.043 Uiso 1 1 calc R U . . .
C26 C 0.87211(13) 0.24277(14) -0.08786(10) 0.0298(3) Uani 1 1 d . . . . .
H26A H 0.8738 0.1698 -0.0759 0.045 Uiso 1 1 calc R U . . .
H26B H 0.9395 0.2444 -0.1159 0.045 Uiso 1 1 calc R U . . .
H26C H 0.8159 0.2995 -0.1287 0.045 Uiso 1 1 calc R U . . .
C27 C 0.97116(11) -0.05351(12) 0.30214(10) 0.0223(3) Uani 1 1 d . . . . .
H27 H 0.8968 -0.0436 0.3054 0.027 Uiso 1 1 calc R U . . .
C28 C 0.98387(12) -0.02049(13) 0.37716(10) 0.0263(3) Uani 1 1 d . . . . .
H28A H 0.9690 -0.0690 0.4359 0.039 Uiso 1 1 calc R U . . .
H28B H 0.9349 0.0564 0.3694 0.039 Uiso 1 1 calc R U . . .
H28C H 1.0559 -0.0277 0.3742 0.039 Uiso 1 1 calc R U . . .
C29 C 1.04242(15) -0.17597(13) 0.31624(12) 0.0344(4) Uani 1 1 d . . . . .
H29A H 1.0238 -0.2220 0.3747 0.052 Uiso 1 1 calc R U . . .
H29B H 1.1157 -0.1881 0.3151 0.052 Uiso 1 1 calc R U . . .
H29C H 1.0331 -0.1960 0.2680 0.052 Uiso 1 1 calc R U . . .
C30 C 0.72409(13) 0.38411(12) 0.43704(9) 0.0227(3) Uani 1 1 d . . . . .
C31 C 0.72948(17) 0.45802(16) 0.48060(11) 0.0384(4) Uani 1 1 d . . . . .
H31A H 0.7068 0.4357 0.5445 0.058 Uiso 1 1 calc R U . . .
H31B H 0.6834 0.5351 0.4500 0.058 Uiso 1 1 calc R U . . .
H31C H 0.8017 0.4510 0.4754 0.058 Uiso 1 1 calc R U . . .
C32 C 0.61282(15) 0.39625(17) 0.44043(12) 0.0369(4) Uani 1 1 d . . . . .
H32A H 0.5882 0.3712 0.5035 0.055 Uiso 1 1 calc R U . . .
H32B H 0.6107 0.3514 0.4088 0.055 Uiso 1 1 calc R U . . .
H32C H 0.5674 0.4740 0.4113 0.055 Uiso 1 1 calc R U . . .
C33 C 0.79691(19) 0.26474(15) 0.48191(12) 0.0461(5) Uani 1 1 d . . . . .
H33A H 0.7746 0.2398 0.5457 0.069 Uiso 1 1 calc R U . . .
H33B H 0.8687 0.2588 0.4772 0.069 Uiso 1 1 calc R U . . .
H33C H 0.7945 0.2185 0.4518 0.069 Uiso 1 1 calc R U . . .
C34 C 0.97596(11) 0.36376(12) 0.21318(10) 0.0217(3) Uani 1 1 d . . . . .
C35 C 1.01356(12) 0.24186(13) 0.26943(12) 0.0305(3) Uani 1 1 d . . . . .
H35A H 0.9752 0.2332 0.3282 0.046 Uiso 1 1 calc R U . . .
H35B H 1.0888 0.2112 0.2782 0.046 Uiso 1 1 calc R U . . .
H35C H 1.0009 0.2026 0.2382 0.046 Uiso 1 1 calc R U . . .
C36 C 1.03606(12) 0.37954(14) 0.12218(11) 0.0298(3) Uani 1 1 d . . . . .
H36A H 1.1104 0.3539 0.1313 0.045 Uiso 1 1 calc R U . . .
H36B H 1.0080 0.4581 0.0853 0.045 Uiso 1 1 calc R U . . .
H36C H 1.0284 0.3369 0.0913 0.045 Uiso 1 1 calc R U . . .
C37 C 0.98743(12) 0.42918(15) 0.26207(13) 0.0334(4) Uani 1 1 d . . . . .
H37A H 1.0611 0.3997 0.2756 0.050 Uiso 1 1 calc R U . . .
H37B H 0.9443 0.4229 0.3185 0.050 Uiso 1 1 calc R U . . .
H37C H 0.9643 0.5071 0.2237 0.050 Uiso 1 1 calc R U . . .
C38 C 0.52276(15) 0.78833(13) -0.05774(10) 0.0329(4) Uani 1 1 d . . . . .
H38 H 0.5223 0.8601 -0.0867 0.039 Uiso 1 1 calc R U . . .
C39 C 0.43653(15) 0.76445(16) -0.01427(11) 0.0370(4) Uani 1 1 d . . . . .
H39 H 0.3672 0.8170 -0.0088 0.044 Uiso 1 1 calc R U . . .
C40 C 0.47078(16) 0.64828(16) 0.01999(11) 0.0374(4) Uani 1 1 d . . . . .
H40 H 0.4288 0.6088 0.0532 0.045 Uiso 1 1 calc R U . . .
C41 C 0.57758(16) 0.60198(14) -0.00375(10) 0.0353(4) Uani 1 1 d . . . . .
H41 H 0.6206 0.5252 0.0100 0.042 Uiso 1 1 calc R U . . .
C42 C 0.61053(15) 0.68748(14) -0.05115(10) 0.0329(4) Uani 1 1 d . . . . .
H42 H 0.6796 0.6791 -0.0747 0.039 Uiso 1 1 calc R U . . .
C43 C 0.4231(8) 0.8299(5) 0.2258(6) 0.0405(13) Uani 0.61(3) 1 d D U P A 1
H43 H 0.4358 0.8921 0.2183 0.049 Uiso 0.61(3) 1 calc R U P A 1
C44 C 0.4636(8) 0.7247(7) 0.2934(6) 0.0337(12) Uani 0.61(3) 1 d D U P A 1
H44 H 0.5051 0.7047 0.3414 0.040 Uiso 0.61(3) 1 calc R U P A 1
C45 C 0.4308(11) 0.6549(6) 0.2760(8) 0.0316(12) Uani 0.61(3) 1 d D U P A 1
H45 H 0.4507 0.5780 0.3079 0.038 Uiso 0.61(3) 1 calc R U P A 1
C46 C 0.3639(7) 0.7186(8) 0.2038(6) 0.0356(11) Uani 0.61(3) 1 d D U P A 1
H46 H 0.3271 0.6941 0.1803 0.043 Uiso 0.61(3) 1 calc R U P A 1
C47 C 0.3613(6) 0.8261(6) 0.1725(5) 0.0393(14) Uani 0.61(3) 1 d D U P A 1
H47 H 0.3234 0.8861 0.1229 0.047 Uiso 0.61(3) 1 calc R U P A 1
C43A C 0.4462(11) 0.8219(9) 0.2395(9) 0.0346(15) Uani 0.39(3) 1 d D U P A 2
H43A H 0.4660 0.8752 0.2426 0.041 Uiso 0.39(3) 1 calc R U P A 2
C44A C 0.4839(12) 0.7086(11) 0.2933(8) 0.0325(17) Uani 0.39(3) 1 d D U P A 2
H44A H 0.5399 0.6693 0.3331 0.039 Uiso 0.39(3) 1 calc R U P A 2
C45A C 0.4213(18) 0.6650(10) 0.2759(14) 0.036(2) Uani 0.39(3) 1 d D U P A 2
H45A H 0.4208 0.5941 0.3087 0.044 Uiso 0.39(3) 1 calc R U P A 2
C46A C 0.3605(11) 0.7446(12) 0.2019(11) 0.0369(17) Uani 0.39(3) 1 d D U P A 2
H46A H 0.3175 0.7349 0.1713 0.044 Uiso 0.39(3) 1 calc R U P A 2
C47A C 0.3753(11) 0.8415(9) 0.1816(8) 0.0394(19) Uani 0.39(3) 1 d D U P A 2
H47A H 0.3420 0.9097 0.1355 0.047 Uiso 0.39(3) 1 calc R U P A 2
C48 C 0.74914(13) 0.68133(14) 0.18053(13) 0.0342(4) Uani 1 1 d . . . . .
H48 H 0.7792 0.6192 0.2322 0.041 Uiso 1 1 calc R U . . .
C49 C 0.67448(15) 0.78577(14) 0.18083(13) 0.0370(4) Uani 1 1 d . . . . .
H49 H 0.6454 0.8072 0.2326 0.044 Uiso 1 1 calc R U . . .
C50 C 0.64983(16) 0.85385(14) 0.09034(14) 0.0401(4) Uani 1 1 d . . . . .
H50 H 0.6004 0.9286 0.0706 0.048 Uiso 1 1 calc R U . . .
C51 C 0.71151(16) 0.79091(17) 0.03538(14) 0.0418(4) Uani 1 1 d . . . . .
H51 H 0.7122 0.8163 -0.0286 0.050 Uiso 1 1 calc R U . . .
C52 C 0.77207(13) 0.68439(16) 0.09026(14) 0.0383(4) Uani 1 1 d . . . . .
H52 H 0.8201 0.6247 0.0703 0.046 Uiso 1 1 calc R U . . .
C53 C 0.0612(12) 0.3923(14) 0.5849(11) 0.051(3) Uani 0.361(4) 1 d D U P B -1
C54 C 0.1022(10) 0.4073(11) 0.4964(8) 0.044(2) Uani 0.361(4) 1 d D U P B -1
H54 H 0.1693 0.3546 0.4855 0.053 Uiso 0.361(4) 1 calc R U P B -1
C55 C 0.0490(12) 0.4962(14) 0.4235(9) 0.045(3) Uani 0.361(4) 1 d D U P B -1
H55 H 0.0788 0.5020 0.3640 0.054 Uiso 0.361(4) 1 calc R U P B -1
C56 C -0.0480(10) 0.5769(10) 0.4373(8) 0.044(2) Uani 0.361(4) 1 d D U P B -1
H56 H -0.0859 0.6373 0.3879 0.053 Uiso 0.361(4) 1 calc R U P B -1
C57 C -0.0876(11) 0.5665(12) 0.5252(8) 0.045(3) Uani 0.361(4) 1 d D U P B -1
H57 H -0.1513 0.6229 0.5368 0.053 Uiso 0.361(4) 1 calc R U P B -1
C58 C -0.0344(11) 0.4734(11) 0.5974(8) 0.046(2) Uani 0.361(4) 1 d D U P B -1
H58 H -0.0652 0.4661 0.6568 0.055 Uiso 0.361(4) 1 calc R U P B -1
C59 C 0.1189(7) 0.3131(9) 0.6482(7) 0.070(2) Uani 0.361(4) 1 d D U P B -1
H59A H 0.1462 0.2441 0.6352 0.105 Uiso 0.361(4) 1 calc R U P B -1
H59B H 0.0774 0.3059 0.7054 0.105 Uiso 0.361(4) 1 calc R U P B -1
H59C H 0.1775 0.3284 0.6525 0.105 Uiso 0.361(4) 1 calc R U P B -1
C53A C 0.0321(11) 0.4729(13) 0.5185(10) 0.046(3) Uani 0.139(4) 1 d D U P B -2
C54A C 0.0706(16) 0.495(3) 0.4293(12) 0.051(6) Uani 0.139(4) 1 d D U P B -2
H54A H 0.1399 0.4478 0.4161 0.061 Uiso 0.139(4) 1 calc R U P B -2
C55A C 0.0116(13) 0.5824(15) 0.3586(10) 0.057(4) Uani 0.139(4) 1 d D U P B -2
H55A H 0.0419 0.5958 0.2989 0.068 Uiso 0.139(4) 1 calc R U P B -2
C56A C -0.0919(15) 0.6508(19) 0.3746(13) 0.053(4) Uani 0.139(4) 1 d D U P B -2
H56A H -0.1358 0.7053 0.3263 0.064 Uiso 0.139(4) 1 calc R U P B -2
C57A C -0.1279(12) 0.6361(16) 0.4637(14) 0.057(4) Uani 0.139(4) 1 d D U P B -2
H57A H -0.1920 0.6899 0.4780 0.069 Uiso 0.139(4) 1 calc R U P B -2
C58A C -0.070(2) 0.542(3) 0.5333(14) 0.057(6) Uani 0.139(4) 1 d D U P B -2
H58A H -0.1021 0.5251 0.5921 0.068 Uiso 0.139(4) 1 calc R U P B -2
C59A C 0.0906(18) 0.389(3) 0.5793(18) 0.058(6) Uani 0.139(4) 1 d D U P B -2
H59D H 0.1186 0.3235 0.5607 0.087 Uiso 0.139(4) 1 calc R U P B -2
H59E H 0.0493 0.3759 0.6363 0.087 Uiso 0.139(4) 1 calc R U P B -2
H59F H 0.1487 0.4023 0.5875 0.087 Uiso 0.139(4) 1 calc R U P B -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
Ce1 O2 2.5499(9) . ?
Ce1 C44A 2.749(15) . ?
Ce1 C52 2.7998(16) . ?
Ce1 C38 2.8016(15) . ?
Ce1 C51 2.8073(17) . ?
Ce1 C47 2.808(8) . ?
Ce1 C47A 2.813(13) . ?
Ce1 C50 2.8133(16) . ?
Ce1 C48 2.8160(16) . ?
Ce1 C43 2.817(8) . ?
Ce1 C39 2.8204(15) . ?
Ce1 C45 2.822(15) . ?
Si1 O1 1.6106(9) . ?
Si1 O3 1.6149(10) . ?
Si1 O4 1.6221(10) . ?
Si1 O2 1.6686(9) . ?
Al1 O1 1.7269(9) . ?
Al1 O5 1.7334(10) . ?
Al1 N2 1.8814(11) . ?
Al1 N1 1.8862(11) . ?
O2 H2 0.832(9) . ?
O3 C30 1.4451(16) . ?
O4 C34 1.4533(16) . ?
O5 H5 0.818(9) . ?
N1 C2 1.3428(16) . ?
N1 C6 1.4521(16) . ?
N2 C4 1.3420(16) . ?
N2 C18 1.4524(16) . ?
C1 C2 1.5073(18) . ?
C2 C3 1.3979(18) . ?
C3 C4 1.3982(18) . ?
C4 C5 1.5051(18) . ?
C6 C7 1.4031(18) . ?
C6 C11 1.4174(18) . ?
C7 C8 1.4003(18) . ?
C7 C15 1.5253(18) . ?
C8 C9 1.382(2) . ?
C9 C10 1.384(2) . ?
C10 C11 1.3960(19) . ?
C11 C12 1.5256(19) . ?
C12 C13 1.532(2) . ?
C12 C14 1.540(2) . ?
C15 C17 1.5361(19) . ?
C15 C16 1.536(2) . ?
C18 C23 1.4061(19) . ?
C18 C19 1.4086(18) . ?
C19 C20 1.3954(19) . ?
C19 C27 1.5247(19) . ?
C20 C21 1.384(2) . ?
C21 C22 1.381(2) . ?
C22 C23 1.3997(18) . ?
C23 C24 1.5235(18) . ?
C24 C25 1.530(2) . ?
C24 C26 1.534(2) . ?
C27 C28 1.531(2) . ?
C27 C29 1.537(2) . ?
C30 C32 1.512(2) . ?
C30 C33 1.516(2) . ?
C30 C31 1.521(2) . ?
C34 C35 1.518(2) . ?
C34 C37 1.520(2) . ?
C34 C36 1.522(2) . ?
C38 C39 1.398(3) . ?
C38 C42 1.410(2) . ?
C39 C40 1.413(3) . ?
C40 C41 1.398(3) . ?
C41 C42 1.398(2) . ?
C43 C47 1.389(5) . ?
C43 C44 1.416(5) . ?
C44 C45 1.419(5) . ?
C45 C46 1.401(4) . ?
C46 C47 1.412(5) . ?
C43A C47A 1.386(7) . ?
C43A C44A 1.416(7) . ?
C44A C45A 1.423(7) . ?
C45A C46A 1.403(6) . ?
C46A C47A 1.406(7) . ?
C48 C49 1.399(2) . ?
C48 C52 1.409(3) . ?
C49 C50 1.415(3) . ?
C50 C51 1.398(3) . ?
C51 C52 1.398(3) . ?
C53 C59 1.275(18) . ?
C53 C58 1.378(10) . ?
C53 C54 1.392(11) . ?
C54 C55 1.389(10) . ?
C55 C56 1.393(10) . ?
C56 C57 1.384(10) . ?
C57 C58 1.404(10) . ?
C53A C59A 1.280(19) . ?
C53A C58A 1.379(13) . ?
C53A C54A 1.390(14) . ?
C54A C55A 1.390(13) . ?
C55A C56A 1.396(13) . ?
C56A C57A 1.385(13) . ?
C57A C58A 1.408(13) . ?

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
O2 Ce1 C44A 89.9(3) . . ?
O2 Ce1 C52 81.78(4) . . ?
C44A Ce1 C52 113.9(3) . . ?
O2 Ce1 C38 118.51(4) . . ?
C44A Ce1 C38 143.5(3) . . ?
C52 Ce1 C38 93.72(6) . . ?
O2 Ce1 C51 109.66(5) . . ?
C44A Ce1 C51 119.8(3) . . ?
C52 Ce1 C51 28.88(6) . . ?
C38 Ce1 C51 74.12(6) . . ?
O2 Ce1 C47 126.05(17) . . ?
C52 Ce1 C47 143.8(2) . . ?
C38 Ce1 C47 91.55(16) . . ?
C51 Ce1 C47 121.8(2) . . ?
O2 Ce1 C47A 129.5(2) . . ?
C44A Ce1 C47A 48.1(2) . . ?
C52 Ce1 C47A 135.3(3) . . ?
C38 Ce1 C47A 95.5(2) . . ?
C51 Ce1 C47A 115.3(3) . . ?
O2 Ce1 C50 125.86(4) . . ?
C44A Ce1 C50 93.8(3) . . ?
C52 Ce1 C50 47.75(6) . . ?
C38 Ce1 C50 87.46(5) . . ?
C51 Ce1 C50 28.81(6) . . ?
C47 Ce1 C50 96.8(2) . . ?
C47A Ce1 C50 89.1(3) . . ?
O2 Ce1 C48 79.07(4) . . ?
C44A Ce1 C48 84.9(3) . . ?
C52 Ce1 C48 29.05(6) . . ?
C38 Ce1 C48 120.69(6) . . ?
C51 Ce1 C48 47.56(6) . . ?
C47 Ce1 C48 124.7(2) . . ?
C47A Ce1 C48 116.0(3) . . ?
C50 Ce1 C48 47.70(5) . . ?
O2 Ce1 C43 122.71(16) . . ?
C52 Ce1 C43 119.5(2) . . ?
C38 Ce1 C43 112.6(2) . . ?
C51 Ce1 C43 107.55(18) . . ?
C47 Ce1 C43 28.59(11) . . ?
C50 Ce1 C43 78.87(18) . . ?
C48 Ce1 C43 96.4(2) . . ?
O2 Ce1 C39 113.82(4) . . ?
C44A Ce1 C39 121.1(3) . . ?
C52 Ce1 C39 122.08(6) . . ?
C38 Ce1 C39 28.79(5) . . ?
C51 Ce1 C39 102.30(6) . . ?
C47 Ce1 C39 71.6(2) . . ?
C47A Ce1 C39 78.3(3) . . ?
C50 Ce1 C39 109.88(5) . . ?
C48 Ce1 C39 149.45(6) . . ?
C43 Ce1 C39 98.6(2) . . ?
O2 Ce1 C45 79.99(19) . . ?
C52 Ce1 C45 138.28(18) . . ?
C38 Ce1 C45 127.93(18) . . ?
C51 Ce1 C45 149.44(19) . . ?
C47 Ce1 C45 47.47(18) . . ?
C50 Ce1 C45 122.28(19) . . ?
C48 Ce1 C45 110.14(18) . . ?
C43 Ce1 C45 47.75(19) . . ?
C39 Ce1 C45 99.61(18) . . ?
O1 Si1 O3 114.27(5) . . ?
O1 Si1 O4 114.36(5) . . ?
O3 Si1 O4 107.30(5) . . ?
O1 Si1 O2 107.26(5) . . ?
O3 Si1 O2 108.98(5) . . ?
O4 Si1 O2 104.10(5) . . ?
O1 Al1 O5 103.31(5) . . ?
O1 Al1 N2 114.36(5) . . ?
O5 Al1 N2 114.26(5) . . ?
O1 Al1 N1 117.48(5) . . ?
O5 Al1 N1 110.01(5) . . ?
N2 Al1 N1 97.89(5) . . ?
Si1 O1 Al1 133.16(6) . . ?
H2 O2 Si1 110.1(12) . . ?
H2 O2 Ce1 107.1(12) . . ?
Si1 O2 Ce1 141.60(5) . . ?
C30 O3 Si1 133.89(9) . . ?
C34 O4 Si1 131.34(9) . . ?
H5 O5 Al1 122.9(12) . . ?
C2 N1 C6 119.17(10) . . ?
C2 N1 Al1 118.72(9) . . ?
C6 N1 Al1 121.32(8) . . ?
C4 N2 C18 117.49(10) . . ?
C4 N2 Al1 119.73(9) . . ?
C18 N2 Al1 122.77(8) . . ?
N1 C2 C3 123.16(12) . . ?
N1 C2 C1 120.35(11) . . ?
C3 C2 C1 116.49(11) . . ?
C2 C3 C4 127.55(12) . . ?
N2 C4 C3 122.93(12) . . ?
N2 C4 C5 120.13(12) . . ?
C3 C4 C5 116.93(12) . . ?
C7 C6 C11 121.50(12) . . ?
C7 C6 N1 120.55(11) . . ?
C11 C6 N1 117.91(11) . . ?
C8 C7 C6 118.18(12) . . ?
C8 C7 C15 118.03(12) . . ?
C6 C7 C15 123.79(11) . . ?
C9 C8 C7 121.16(13) . . ?
C8 C9 C10 119.97(13) . . ?
C9 C10 C11 121.56(13) . . ?
C10 C11 C6 117.62(12) . . ?
C10 C11 C12 120.60(12) . . ?
C6 C11 C12 121.77(12) . . ?
C11 C12 C13 113.35(12) . . ?
C11 C12 C14 112.27(12) . . ?
C13 C12 C14 108.05(12) . . ?
C7 C15 C17 111.40(11) . . ?
C7 C15 C16 110.95(11) . . ?
C17 C15 C16 109.50(12) . . ?
C23 C18 C19 121.65(12) . . ?
C23 C18 N2 120.16(11) . . ?
C19 C18 N2 118.19(12) . . ?
C20 C19 C18 118.06(13) . . ?
C20 C19 C27 118.90(12) . . ?
C18 C19 C27 123.02(12) . . ?
C21 C20 C19 121.01(13) . . ?
C22 C21 C20 120.28(13) . . ?
C21 C22 C23 121.18(13) . . ?
C22 C23 C18 117.81(12) . . ?
C22 C23 C24 118.83(12) . . ?
C18 C23 C24 123.34(12) . . ?
C23 C24 C25 111.35(12) . . ?
C23 C24 C26 111.09(12) . . ?
C25 C24 C26 109.53(12) . . ?
C19 C27 C28 110.17(12) . . ?
C19 C27 C29 111.91(12) . . ?
C28 C27 C29 110.42(12) . . ?
O3 C30 C32 110.21(12) . . ?
O3 C30 C33 108.59(13) . . ?
C32 C30 C33 111.11(15) . . ?
O3 C30 C31 105.38(12) . . ?
C32 C30 C31 111.03(14) . . ?
C33 C30 C31 110.35(14) . . ?
O4 C34 C35 109.84(11) . . ?
O4 C34 C37 109.46(12) . . ?
C35 C34 C37 111.21(14) . . ?
O4 C34 C36 105.65(12) . . ?
C35 C34 C36 110.43(13) . . ?
C37 C34 C36 110.10(13) . . ?
C39 C38 C42 108.14(15) . . ?
C39 C38 Ce1 76.35(9) . . ?
C42 C38 Ce1 76.36(9) . . ?
C38 C39 C40 107.90(17) . . ?
C38 C39 Ce1 74.85(9) . . ?
C40 C39 Ce1 76.56(9) . . ?
C41 C40 C39 107.66(16) . . ?
C41 C40 Ce1 76.17(9) . . ?
C39 C40 Ce1 74.56(9) . . ?
C42 C41 C40 108.63(16) . . ?
C42 C41 Ce1 74.50(9) . . ?
C40 C41 Ce1 75.44(9) . . ?
C41 C42 C38 107.66(17) . . ?
C41 C42 Ce1 77.00(9) . . ?
C38 C42 Ce1 74.62(9) . . ?
C47 C43 C44 108.0(3) . . ?
C47 C43 Ce1 75.4(4) . . ?
C44 C43 Ce1 77.9(4) . . ?
C43 C44 C45 107.2(3) . . ?
C43 C44 Ce1 73.3(4) . . ?
C45 C44 Ce1 73.5(8) . . ?
C46 C45 C44 108.3(3) . . ?
C46 C45 Ce1 76.4(6) . . ?
C44 C45 Ce1 77.7(7) . . ?
C45 C46 C47 107.3(3) . . ?
C45 C46 Ce1 75.0(6) . . ?
C47 C46 Ce1 74.3(5) . . ?
C43 C47 C46 109.0(3) . . ?
C43 C47 Ce1 76.1(4) . . ?
C46 C47 Ce1 76.7(5) . . ?
C47A C43A C44A 108.0(4) . . ?
C47A C43A Ce1 75.2(7) . . ?
C44A C43A Ce1 72.2(7) . . ?
C43A C44A C45A 106.5(5) . . ?
C43A C44A Ce1 78.4(7) . . ?
C45A C44A Ce1 80.4(13) . . ?
C46A C45A C44A 108.2(5) . . ?
C46A C45A Ce1 73.8(11) . . ?
C44A C45A Ce1 70.4(12) . . ?
C45A C46A C47A 107.0(4) . . ?
C45A C46A Ce1 77.7(11) . . ?
C47A C46A Ce1 75.0(8) . . ?
C43A C47A C46A 109.3(4) . . ?
C43A C47A Ce1 76.4(7) . . ?
C46A C47A Ce1 76.1(8) . . ?
C49 C48 C52 108.07(16) . . ?
C49 C48 Ce1 76.35(9) . . ?
C52 C48 Ce1 74.83(9) . . ?
C48 C49 C50 107.96(18) . . ?
C48 C49 Ce1 74.99(9) . . ?
C50 C49 Ce1 74.71(9) . . ?
C51 C50 C49 107.50(17) . . ?
C51 C50 Ce1 75.36(9) . . ?
C49 C50 Ce1 76.26(9) . . ?
C52 C51 C50 108.69(18) . . ?
C52 C51 Ce1 75.26(9) . . ?
C50 C51 Ce1 75.84(10) . . ?
C51 C52 C48 107.77(17) . . ?
C51 C52 Ce1 75.86(10) . . ?
C48 C52 Ce1 76.11(9) . . ?
C59 C53 C58 124.8(11) . . ?
C59 C53 C54 118.2(9) . . ?
C58 C53 C54 116.4(9) . . ?
C55 C54 C53 122.6(9) . . ?
C54 C55 C56 120.2(9) . . ?
C57 C56 C55 118.0(8) . . ?
C56 C57 C58 120.6(8) . . ?
C53 C58 C57 122.0(9) . . ?
C59A C53A C58A 125.1(13) . . ?
C59A C53A C54A 118.7(12) . . ?
C58A C53A C54A 116.2(11) . . ?
C55A C54A C53A 122.6(12) . . ?
C54A C55A C56A 120.5(11) . . ?
C57A C56A C55A 117.2(10) . . ?
C56A C57A C58A 120.4(11) . . ?
C53A C58A C57A 121.9(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O5 0.832(9) 1.882(11) 2.6723(13) 158.2(17) .

_refine_diff_density_max         0.971
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.050

_chemical_properties_physical    ', Moisture-sensitive'
####################################################################### 
# 
# 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_Comp7
_database_code_depnum_ccdc_archive 'CCDC 1537096'
_audit_update_record             
;
2017-03-10 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT327_Comp7               
;
PROBLEM: Possible Missing H on sp3? Carbon ..............       >C30 Check 
RESPONSE: Both, C30 and C30B are bound to O3 and three carbon atoms,
thus no hydrogen atom is missing.
;
_vrf_PLAT420_Comp7               
;
PROBLEM: D-H Without Acceptor       O5     -- >H5     ...     Please Check 
RESPONSE: The H5 is not involved in any hydrogen bonding.
;
# end Validation Reply Form  
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H70 Al Dy N2 O5 Si'
_chemical_formula_sum            'C47 H70 Al Dy N2 O5 Si'
_chemical_formula_weight         960.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1853(3)
_cell_length_b                   13.1997(4)
_cell_length_c                   17.2640(5)
_cell_angle_alpha                85.002(1)
_cell_angle_beta                 75.480(1)
_cell_angle_gamma                69.049(1)
_cell_volume                     2304.35(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9379
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      36.31

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             998
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.303
_exptl_crystal_size_min          0.164
_exptl_absorpt_coefficient_mu    1.712
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   'SADABS 2008/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            71256
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.087
_diffrn_reflns_theta_max         36.318
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             21910
_reflns_number_gt                20597
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+0.6545P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic-phasing
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21910
_refine_ls_number_parameters     725
_refine_ls_number_restraints     1619
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0192
_refine_ls_wR_factor_ref         0.0482
_refine_ls_wR_factor_gt          0.0473
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.04124(2) 0.16771(2) 0.18534(2) 0.01166(1) Uani 0.96207(14) 1 d D U P A
1
Si1 Si -0.05129(3) 0.41054(2) 0.28726(2) 0.01289(4) Uani 0.96207(14) 1 d D U P
A 1
O2 O -0.05565(7) 0.32808(6) 0.22634(4) 0.01574(12) Uani 0.96207(14) 1 d D U P A
1
O4 O -0.16884(7) 0.41594(6) 0.36735(5) 0.01925(13) Uani 0.96207(14) 1 d D U P A
1
O3 O -0.07589(8) 0.53287(6) 0.25049(5) 0.01938(13) Uani 0.96207(14) 1 d D U P A
1
C30 C -0.1155(4) 0.5800(3) 0.1786(2) 0.01793(16) Uani 0.701(3) 1 d D U P A 1
C31 C -0.1104(2) 0.69648(13) 0.17458(12) 0.0243(4) Uani 0.701(3) 1 d D U P A 1
H31A H -0.1541 0.7318 0.2269 0.036 Uiso 0.701(3) 1 calc R U P A 1
H31B H -0.1555 0.7385 0.1341 0.036 Uiso 0.701(3) 1 calc R U P A 1
H31C H -0.0184 0.6926 0.1603 0.036 Uiso 0.701(3) 1 calc R U P A 1
C32 C -0.2538(2) 0.5837(2) 0.18289(17) 0.0350(6) Uani 0.701(3) 1 d D U P A 1
H32A H -0.2557 0.5097 0.1871 0.052 Uiso 0.701(3) 1 calc R U P A 1
H32B H -0.2811 0.6180 0.1344 0.052 Uiso 0.701(3) 1 calc R U P A 1
H32C H -0.3143 0.6259 0.2299 0.052 Uiso 0.701(3) 1 calc R U P A 1
C33 C -0.0169(4) 0.5174(3) 0.10586(16) 0.0301(7) Uani 0.701(3) 1 d D U P A 1
H33A H 0.0725 0.5084 0.1092 0.045 Uiso 0.701(3) 1 calc R U P A 1
H33B H -0.0352 0.5575 0.0571 0.045 Uiso 0.701(3) 1 calc R U P A 1
H33C H -0.0245 0.4459 0.1044 0.045 Uiso 0.701(3) 1 calc R U P A 1
C34 C -0.23717(10) 0.49249(9) 0.43157(6) 0.01992(18) Uani 0.96207(14) 1 d D U P
A 1
C35 C -0.31225(11) 0.43607(10) 0.49605(7) 0.0251(2) Uani 0.96207(14) 1 d D U P
A 1
H35A H -0.3744 0.4170 0.4743 0.038 Uiso 0.96207(14) 1 calc R U P A 1
H35B H -0.3607 0.4850 0.5419 0.038 Uiso 0.96207(14) 1 calc R U P A 1
H35C H -0.2498 0.3700 0.5133 0.038 Uiso 0.96207(14) 1 calc R U P A 1
C36 C -0.13870(15) 0.52187(13) 0.46370(8) 0.0324(3) Uani 0.96207(14) 1 d D U P
A 1
H36A H -0.0939 0.5605 0.4224 0.049 Uiso 0.96207(14) 1 calc R U P A 1
H36B H -0.0736 0.4555 0.4784 0.049 Uiso 0.96207(14) 1 calc R U P A 1
H36C H -0.1852 0.5684 0.5110 0.049 Uiso 0.96207(14) 1 calc R U P A 1
C37 C -0.33401(15) 0.59396(12) 0.40283(9) 0.0366(3) Uani 0.96207(14) 1 d D U P
A 1
H37A H -0.2853 0.6302 0.3619 0.055 Uiso 0.96207(14) 1 calc R U P A 1
H37B H -0.3848 0.6434 0.4481 0.055 Uiso 0.96207(14) 1 calc R U P A 1
H37C H -0.3941 0.5734 0.3801 0.055 Uiso 0.96207(14) 1 calc R U P A 1
C38 C 0.14097(11) 0.22397(9) 0.03708(6) 0.01957(17) Uani 0.96207(14) 1 d D U P
A 1
H38 H 0.1732 0.2822 0.0332 0.023 Uiso 0.96207(14) 1 calc R U P A 1
C39 C 0.21479(11) 0.11268(9) 0.04252(6) 0.01981(17) Uani 0.96207(14) 1 d D U P
A 1
H39 H 0.3056 0.0831 0.0429 0.024 Uiso 0.96207(14) 1 calc R U P A 1
C40 C 0.13076(12) 0.05307(10) 0.04739(7) 0.0234(2) Uani 0.96207(14) 1 d D U P A
1
H40 H 0.1549 -0.0236 0.0514 0.028 Uiso 0.96207(14) 1 calc R U P A 1
C41 C 0.00446(12) 0.12747(11) 0.04518(7) 0.0252(2) Uani 0.96207(14) 1 d D U P A
1
H41 H -0.0716 0.1097 0.0477 0.030 Uiso 0.96207(14) 1 calc R U P A 1
C42 C 0.01065(12) 0.23315(10) 0.03849(7) 0.0230(2) Uani 0.96207(14) 1 d D U P A
1
H42 H -0.0603 0.2987 0.0355 0.028 Uiso 0.96207(14) 1 calc R U P A 1
C43 C 0.06082(12) -0.02347(9) 0.25884(8) 0.0242(2) Uani 0.96207(14) 1 d D U P A
1
H43 H 0.1425 -0.0813 0.2433 0.029 Uiso 0.96207(14) 1 calc R U P A 1
C44 C 0.02737(12) 0.05248(10) 0.32051(7) 0.0232(2) Uani 0.96207(14) 1 d D U P A
1
H44 H 0.0825 0.0545 0.3538 0.028 Uiso 0.96207(14) 1 calc R U P A 1
C45 C -0.10182(11) 0.12461(10) 0.32404(7) 0.02145(18) Uani 0.96207(14) 1 d D U
P A 1
H45 H -0.1495 0.1836 0.3603 0.026 Uiso 0.96207(14) 1 calc R U P A 1
C46 C -0.14789(11) 0.09371(9) 0.26427(7) 0.02105(19) Uani 0.96207(14) 1 d D U P
A 1
H46 H -0.2318 0.1290 0.2528 0.025 Uiso 0.96207(14) 1 calc R U P A 1
C47 C -0.04807(12) 0.00147(9) 0.22446(7) 0.02266(19) Uani 0.96207(14) 1 d D U P
A 1
H47 H -0.0533 -0.0369 0.1821 0.027 Uiso 0.96207(14) 1 calc R U P A 1
Dy1A Dy -0.11301(11) 0.44879(9) 0.29919(7) 0.01289(4) Uani 0.03793(14) 1 d D U
P A 2
Si1A Si 0.0799(4) 0.2088(4) 0.1956(3) 0.01166(1) Uani 0.03793(14) 1 d D U P A 2
O2A O -0.0496(5) 0.2940(4) 0.2489(6) 0.01574(12) Uani 0.03793(14) 1 d D U P A 2
O4A O 0.1000(11) 0.2424(13) 0.0954(5) 0.01925(13) Uani 0.03793(14) 1 d D U P A
2
O3A O 0.0647(9) 0.0839(7) 0.1937(9) 0.01938(13) Uani 0.03793(14) 1 d D U P A 2
C30A C 0.0086(17) 0.0199(13) 0.2488(11) 0.021(2) Uani 0.03793(14) 1 d D U P A 2
C31A C -0.126(2) 0.1008(12) 0.2919(16) 0.029(2) Uani 0.03793(14) 1 d D U P A 2
H31D H -0.1724 0.0622 0.3321 0.044 Uiso 0.03793(14) 1 calc R U P A 2
H31E H -0.1117 0.1572 0.3181 0.044 Uiso 0.03793(14) 1 calc R U P A 2
H31F H -0.1785 0.1344 0.2527 0.044 Uiso 0.03793(14) 1 calc R U P A 2
C32A C 0.001(3) -0.0663(17) 0.1992(15) 0.026(4) Uani 0.03793(14) 1 d D U P A 2
H32D H -0.0374 -0.1143 0.2346 0.038 Uiso 0.03793(14) 1 calc R U P A 2
H32E H -0.0534 -0.0314 0.1614 0.038 Uiso 0.03793(14) 1 calc R U P A 2
H32F H 0.0903 -0.1088 0.1697 0.038 Uiso 0.03793(14) 1 calc R U P A 2
C33A C 0.0981(15) -0.030(2) 0.3068(13) 0.028(4) Uani 0.03793(14) 1 d D U P A 2
H33D H 0.0599 -0.0756 0.3459 0.043 Uiso 0.03793(14) 1 calc R U P A 2
H33E H 0.1855 -0.0753 0.2768 0.043 Uiso 0.03793(14) 1 calc R U P A 2
H33F H 0.1061 0.0274 0.3349 0.043 Uiso 0.03793(14) 1 calc R U P A 2
C34A C 0.0699(19) 0.2050(16) 0.0327(10) 0.023(2) Uani 0.03793(14) 1 d D U P A 2
C35A C -0.074(2) 0.212(2) 0.0620(16) 0.028(4) Uani 0.03793(14) 1 d D U P A 2
H35D H -0.1006 0.1865 0.0198 0.041 Uiso 0.03793(14) 1 calc R U P A 2
H35E H -0.0830 0.1668 0.1097 0.041 Uiso 0.03793(14) 1 calc R U P A 2
H35F H -0.1301 0.2876 0.0754 0.041 Uiso 0.03793(14) 1 calc R U P A 2
C36A C 0.089(3) 0.275(2) -0.0403(13) 0.032(4) Uani 0.03793(14) 1 d D U P A 2
H36D H 0.0682 0.2482 -0.0846 0.048 Uiso 0.03793(14) 1 calc R U P A 2
H36E H 0.0315 0.3501 -0.0280 0.048 Uiso 0.03793(14) 1 calc R U P A 2
H36F H 0.1814 0.2711 -0.0557 0.048 Uiso 0.03793(14) 1 calc R U P A 2
C37A C 0.160(3) 0.0855(16) 0.0204(19) 0.029(4) Uani 0.03793(14) 1 d D U P A 2
H37D H 0.1432 0.0546 -0.0236 0.044 Uiso 0.03793(14) 1 calc R U P A 2
H37E H 0.2525 0.0809 0.0072 0.044 Uiso 0.03793(14) 1 calc R U P A 2
H37F H 0.1427 0.0448 0.0695 0.044 Uiso 0.03793(14) 1 calc R U P A 2
C38A C -0.239(2) 0.3830(15) 0.4384(10) 0.028(3) Uani 0.03793(14) 1 d D U P A 2
H38A H -0.2303 0.3087 0.4410 0.034 Uiso 0.03793(14) 1 calc R U P A 2
C39A C -0.3406(16) 0.4740(17) 0.4213(11) 0.029(2) Uani 0.03793(14) 1 d D U P A
2
H39A H -0.4198 0.4709 0.4127 0.034 Uiso 0.03793(14) 1 calc R U P A 2
C40A C -0.3140(19) 0.5691(15) 0.4182(10) 0.026(3) Uani 0.03793(14) 1 d D U P A
2
H40A H -0.3663 0.6396 0.4049 0.031 Uiso 0.03793(14) 1 calc R U P A 2
C41A C -0.196(2) 0.5388(13) 0.4387(8) 0.026(3) Uani 0.03793(14) 1 d D U P A 2
H41A H -0.1513 0.5861 0.4439 0.032 Uiso 0.03793(14) 1 calc R U P A 2
C42A C -0.153(2) 0.4311(7) 0.4503(7) 0.028(2) Uani 0.03793(14) 1 d D U P A 2
H42A H -0.0730 0.3919 0.4653 0.034 Uiso 0.03793(14) 1 calc DR U P A 2
C43A C -0.1002(9) 0.6418(11) 0.2319(11) 0.029(2) Uani 0.03793(14) 1 d D U P A 2
H43A H -0.0792 0.6889 0.2606 0.035 Uiso 0.03793(14) 1 calc DR U P A 2
C44A C -0.0075(19) 0.5596(15) 0.1788(10) 0.027(2) Uani 0.03793(14) 1 d D U P A
2
H44A H 0.0850 0.5438 0.1672 0.032 Uiso 0.03793(14) 1 calc R U P A 2
C45A C -0.067(2) 0.5056(16) 0.1460(8) 0.026(2) Uani 0.03793(14) 1 d D U P A 2
H45A H -0.0298 0.4454 0.1104 0.031 Uiso 0.03793(14) 1 calc R U P A 2
C46A C -0.197(2) 0.5654(16) 0.1804(9) 0.030(3) Uani 0.03793(14) 1 d D U P A 2
H46A H -0.2660 0.5521 0.1657 0.036 Uiso 0.03793(14) 1 calc R U P A 2
C47A C -0.2244(16) 0.6440(13) 0.2362(11) 0.034(3) Uani 0.03793(14) 1 d D U P A
2
H47A H -0.3065 0.6873 0.2683 0.041 Uiso 0.03793(14) 1 calc R U P A 2
C30B C -0.1147(12) 0.5797(10) 0.1781(5) 0.01793(16) Uani 0.262(3) 1 d D . P A 3
C31B C -0.1565(6) 0.6994(3) 0.1845(4) 0.0243(4) Uani 0.262(3) 1 d D . P A 3
H31G H -0.2277 0.7248 0.2325 0.036 Uiso 0.262(3) 1 calc R U P A 3
H31H H -0.0816 0.7193 0.1881 0.036 Uiso 0.262(3) 1 calc R U P A 3
H31I H -0.1879 0.7333 0.1371 0.036 Uiso 0.262(3) 1 calc R U P A 3
C32B C -0.2304(6) 0.5467(6) 0.1704(5) 0.0350(6) Uani 0.262(3) 1 d D . P A 3
H32G H -0.2014 0.4676 0.1663 0.052 Uiso 0.262(3) 1 calc R U P A 3
H32H H -0.3032 0.5716 0.2177 0.052 Uiso 0.262(3) 1 calc R U P A 3
H32I H -0.2601 0.5799 0.1224 0.052 Uiso 0.262(3) 1 calc R U P A 3
C33B C -0.0055(13) 0.5297(11) 0.1067(4) 0.0301(7) Uani 0.262(3) 1 d D . P A 3
H33G H 0.0154 0.4509 0.1075 0.045 Uiso 0.262(3) 1 calc R U P A 3
H33H H -0.0335 0.5597 0.0576 0.045 Uiso 0.262(3) 1 calc R U P A 3
H33I H 0.0728 0.5457 0.1086 0.045 Uiso 0.262(3) 1 calc R U P A 3
Al1 Al 0.24599(3) 0.27758(2) 0.27860(2) 0.01072(4) Uani 1 1 d D . . . .
O1 O 0.09186(7) 0.37043(6) 0.31070(4) 0.01550(11) Uani 1 1 d D . . . .
H5' H 0.076(3) 0.411(3) 0.349(2) 0.023 Uiso 0.03793(14) 1 d D U P A 2
O5 O 0.22648(7) 0.18565(6) 0.21692(4) 0.01467(11) Uani 1 1 d D . . . .
H5 H 0.2939(10) 0.1304(8) 0.2043(9) 0.022 Uiso 0.96207(14) 1 d D U P A 1
N1 N 0.37708(7) 0.34159(6) 0.23256(4) 0.01230(12) Uani 1 1 d . . . . .
N2 N 0.33962(7) 0.18540(6) 0.35056(4) 0.01203(11) Uani 1 1 d . . . . .
C1 C 0.56990(10) 0.39412(9) 0.23405(7) 0.02023(17) Uani 1 1 d . . . . .
H1A H 0.6595 0.3429 0.2311 0.030 Uiso 1 1 calc R U . . .
H1B H 0.5527 0.4554 0.2685 0.030 Uiso 1 1 calc R U . . .
H1C H 0.5609 0.4206 0.1802 0.030 Uiso 1 1 calc R U . . .
C2 C 0.47212(9) 0.33771(7) 0.26845(6) 0.01429(14) Uani 1 1 d . . . . .
C3 C 0.49199(9) 0.27938(8) 0.33887(6) 0.01631(15) Uani 1 1 d D . . . .
H3 H 0.5611(10) 0.2849(12) 0.3590(8) 0.020 Uiso 1 1 d D U . . .
C4 C 0.43637(9) 0.20273(7) 0.37451(5) 0.01388(14) Uani 1 1 d . . . . .
C5 C 0.49329(11) 0.13576(9) 0.44065(6) 0.02017(17) Uani 1 1 d . . . . .
H5A H 0.5129 0.0588 0.4309 0.030 Uiso 1 1 calc R U . . .
H5B H 0.4294 0.1576 0.4921 0.030 Uiso 1 1 calc R U . . .
H5C H 0.5745 0.1474 0.4419 0.030 Uiso 1 1 calc R U . . .
C6 C 0.36410(8) 0.40875(7) 0.16170(5) 0.01316(13) Uani 1 1 d . . . . .
C7 C 0.31060(9) 0.52273(7) 0.17025(6) 0.01640(15) Uani 1 1 d . . . . .
C8 C 0.28873(11) 0.58491(8) 0.10179(7) 0.02225(19) Uani 1 1 d . . . . .
H8 H 0.2511 0.6617 0.1062 0.027 Uiso 1 1 calc R U . . .
C9 C 0.32085(11) 0.53659(9) 0.02778(7) 0.0240(2) Uani 1 1 d . . . . .
H9 H 0.3021 0.5799 -0.0175 0.029 Uiso 1 1 calc R U . . .
C10 C 0.38043(10) 0.42498(9) 0.01979(6) 0.02070(17) Uani 1 1 d . . . . .
H10 H 0.4050 0.3929 -0.0316 0.025 Uiso 1 1 calc R U . . .
C11 C 0.40505(9) 0.35869(8) 0.08579(5) 0.01498(14) Uani 1 1 d . . . . .
C12 C 0.47909(10) 0.23667(8) 0.07476(6) 0.01835(16) Uani 1 1 d . . . . .
H12 H 0.4272 0.1988 0.1141 0.022 Uiso 1 1 calc R U . . .
C13 C 0.49526(12) 0.19559(11) -0.00895(7) 0.0274(2) Uani 1 1 d . . . . .
H13A H 0.5534 0.2257 -0.0484 0.041 Uiso 1 1 calc R U . . .
H13B H 0.4089 0.2186 -0.0218 0.041 Uiso 1 1 calc R U . . .
H13C H 0.5338 0.1162 -0.0102 0.041 Uiso 1 1 calc R U . . .
C14 C 0.61701(11) 0.20135(9) 0.09139(7) 0.0250(2) Uani 1 1 d . . . . .
H14A H 0.6613 0.1231 0.0821 0.038 Uiso 1 1 calc R U . . .
H14B H 0.6089 0.2180 0.1471 0.038 Uiso 1 1 calc R U . . .
H14C H 0.6687 0.2404 0.0556 0.038 Uiso 1 1 calc R U . . .
C15 C 0.28129(10) 0.58056(8) 0.24905(7) 0.02051(17) Uani 1 1 d . . . . .
H15 H 0.3122 0.5245 0.2894 0.025 Uiso 1 1 calc R U . . .
C16 C 0.13434(12) 0.64244(11) 0.28139(9) 0.0325(3) Uani 1 1 d . . . . .
H16A H 0.1019 0.6982 0.2429 0.049 Uiso 1 1 calc DR U . . .
H16B H 0.1209 0.6769 0.3324 0.049 Uiso 1 1 calc R U . . .
H16C H 0.0861 0.5919 0.2896 0.049 Uiso 1 1 calc DR U . . .
C17 C 0.35658(13) 0.66004(10) 0.24031(9) 0.0310(3) Uani 1 1 d . . . . .
H17A H 0.4497 0.6227 0.2152 0.047 Uiso 1 1 calc R U . . .
H17B H 0.3487 0.6866 0.2933 0.047 Uiso 1 1 calc R U . . .
H17C H 0.3192 0.7214 0.2069 0.047 Uiso 1 1 calc R U . . .
C18 C 0.31913(9) 0.08396(7) 0.37609(5) 0.01284(13) Uani 1 1 d . . . . .
C19 C 0.23196(9) 0.07742(8) 0.44915(5) 0.01493(14) Uani 1 1 d . . . . .
C20 C 0.21927(10) -0.02326(8) 0.47219(6) 0.01930(17) Uani 1 1 d . . . . .
H20 H 0.1604 -0.0291 0.5212 0.023 Uiso 1 1 calc R U . . .
C21 C 0.29117(11) -0.11437(8) 0.42468(7) 0.02133(18) Uani 1 1 d . . . . .
H21 H 0.2818 -0.1822 0.4414 0.026 Uiso 1 1 calc R U . . .
C22 C 0.37700(11) -0.10666(8) 0.35260(7) 0.01951(17) Uani 1 1 d . . . . .
H22 H 0.4260 -0.1696 0.3204 0.023 Uiso 1 1 calc R U . . .
C23 C 0.39259(9) -0.00774(7) 0.32665(6) 0.01470(14) Uani 1 1 d . . . . .
C24 C 0.49242(9) -0.00393(8) 0.24902(6) 0.01637(15) Uani 1 1 d . . . . .
H24 H 0.4738 0.0739 0.2332 0.020 Uiso 1 1 calc R U . . .
C25 C 0.48312(12) -0.06433(10) 0.17993(7) 0.0255(2) Uani 1 1 d . . . . .
H25A H 0.5411 -0.0515 0.1302 0.038 Uiso 1 1 calc R U . . .
H25B H 0.3920 -0.0378 0.1741 0.038 Uiso 1 1 calc R U . . .
H25C H 0.5103 -0.1422 0.1914 0.038 Uiso 1 1 calc R U . . .
C26 C 0.63226(11) -0.04921(10) 0.26191(8) 0.0264(2) Uani 1 1 d . . . . .
H26A H 0.6958 -0.0555 0.2103 0.040 Uiso 1 1 calc R U . . .
H26B H 0.6475 -0.1210 0.2868 0.040 Uiso 1 1 calc DR U . . .
H26C H 0.6431 -0.0002 0.2970 0.040 Uiso 1 1 calc R U . . .
C27 C 0.15144(10) 0.17531(8) 0.50279(6) 0.01869(16) Uani 1 1 d . . . . .
H27 H 0.1818 0.2368 0.4804 0.022 Uiso 1 1 calc R U . . .
C28 C 0.00551(12) 0.20877(12) 0.50302(8) 0.0315(3) Uani 1 1 d . . . . .
H28A H -0.0066 0.2311 0.4490 0.047 Uiso 1 1 calc DR U . . .
H28B H -0.0460 0.2695 0.5402 0.047 Uiso 1 1 calc DR U . . .
H28C H -0.0243 0.1472 0.5199 0.047 Uiso 1 1 calc R U . . .
C29 C 0.17040(12) 0.15444(10) 0.58865(6) 0.0260(2) Uani 1 1 d . . . . .
H29A H 0.2647 0.1270 0.5873 0.039 Uiso 1 1 calc R U . . .
H29B H 0.1312 0.1007 0.6141 0.039 Uiso 1 1 calc DR U . . .
H29C H 0.1273 0.2223 0.6193 0.039 Uiso 1 1 calc R U . . .


_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 O2 2.0958(7) . ?
Dy1 O5 2.3635(7) . ?
Dy1 C46 2.6621(10) . ?
Dy1 C45 2.6665(10) . ?
Dy1 C42 2.6707(11) . ?
Dy1 C44 2.6742(10) . ?
Dy1 C38 2.6790(10) . ?
Dy1 C41 2.6807(11) . ?
Dy1 C43 2.6855(11) . ?
Dy1 C47 2.6908(10) . ?
Dy1 C39 2.6979(10) . ?
Dy1 C40 2.7043(11) . ?
Si1 O2 1.5989(8) . ?
Si1 O3 1.6363(8) . ?
Si1 O4 1.6383(8) . ?
Si1 O1 1.6398(7) . ?
O4 C34 1.4327(13) . ?
O3 C30 1.439(3) . ?
O3 C30B 1.442(7) . ?
C30 C32 1.513(5) . ?
C30 C33 1.520(5) . ?
C30 C31 1.554(5) . ?
C34 C36 1.5233(18) . ?
C34 C37 1.5263(17) . ?
C34 C35 1.5275(16) . ?
C38 C39 1.4128(15) . ?
C38 C42 1.4130(16) . ?
C39 C40 1.4098(16) . ?
C40 C41 1.4107(18) . ?
C41 C42 1.4145(18) . ?
C43 C47 1.4092(17) . ?
C43 C44 1.4130(18) . ?
C44 C45 1.4073(17) . ?
C45 C46 1.4096(16) . ?
C46 C47 1.4108(17) . ?
Dy1A O2A 2.0962(12) . ?
Dy1A O1 2.2041(13) . ?
Dy1A C42A 2.539(12) . ?
Dy1A C41A 2.581(13) . ?
Dy1A C46A 2.612(14) . ?
Dy1A C45A 2.659(13) . ?
Dy1A C47A 2.696(13) . ?
Dy1A C38A 2.705(13) . ?
Dy1A C44A 2.708(13) . ?
Dy1A C40A 2.738(14) . ?
Dy1A C43A 2.743(12) . ?
Dy1A C39A 2.803(13) . ?
Si1A O2A 1.5990(13) . ?
Si1A O5 1.686(4) . ?
Si1A O3A 1.720(9) . ?
Si1A O4A 1.726(10) . ?
O4A C34A 1.387(14) . ?
O3A C30A 1.397(14) . ?
C30A C32A 1.518(13) . ?
C30A C33A 1.536(13) . ?
C30A C31A 1.543(13) . ?
C34A C36A 1.513(13) . ?
C34A C35A 1.530(14) . ?
C34A C37A 1.539(13) . ?
C38A C42A 1.381(18) . ?
C38A C39A 1.399(17) . ?
C39A C40A 1.383(18) . ?
C40A C41A 1.364(18) . ?
C41A C42A 1.343(15) . ?
C43A C47A 1.362(17) . ?
C43A C44A 1.409(17) . ?
C44A C45A 1.364(18) . ?
C45A C46A 1.384(17) . ?
C46A C47A 1.376(17) . ?
C30B C31B 1.485(14) . ?
C30B C33B 1.501(16) . ?
C30B C32B 1.544(15) . ?
Al1 O1 1.7058(7) . ?
Al1 O5 1.7846(7) . ?
Al1 N2 1.8968(8) . ?
Al1 N1 1.9183(8) . ?
O1 H5' 0.839(10) . ?
O5 H5 0.837(5) . ?
N1 C2 1.3426(12) . ?
N1 C6 1.4531(11) . ?
N2 C4 1.3462(11) . ?
N2 C18 1.4512(11) . ?
C1 C2 1.5109(13) . ?
C2 C3 1.4037(13) . ?
C3 C4 1.3926(13) . ?
C4 C5 1.5088(13) . ?
C6 C7 1.4121(13) . ?
C6 C11 1.4132(13) . ?
C7 C8 1.4010(14) . ?
C7 C15 1.5228(15) . ?
C8 C9 1.3844(17) . ?
C9 C10 1.3858(16) . ?
C10 C11 1.3968(14) . ?
C11 C12 1.5285(14) . ?
C12 C13 1.5331(15) . ?
C12 C14 1.5376(16) . ?
C15 C16 1.5296(16) . ?
C15 C17 1.5405(15) . ?
C18 C19 1.4048(13) . ?
C18 C23 1.4092(13) . ?
C19 C20 1.3996(13) . ?
C19 C27 1.5154(14) . ?
C20 C21 1.3840(16) . ?
C21 C22 1.3889(16) . ?
C22 C23 1.3991(13) . ?
C23 C24 1.5244(14) . ?
C24 C26 1.5284(14) . ?
C24 C25 1.5350(14) . ?
C27 C28 1.5300(16) . ?
C27 C29 1.5372(15) . ?

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
O2 Dy1 O5 84.75(3) . . ?
O2 Dy1 C46 96.05(3) . . ?
O5 Dy1 C46 134.04(3) . . ?
O2 Dy1 C45 82.74(3) . . ?
O5 Dy1 C45 105.22(3) . . ?
C46 Dy1 C45 30.68(4) . . ?
O2 Dy1 C42 89.74(3) . . ?
O5 Dy1 C42 114.83(3) . . ?
C46 Dy1 C42 111.12(4) . . ?
C45 Dy1 C42 138.35(4) . . ?
O2 Dy1 C44 102.92(4) . . ?
O5 Dy1 C44 84.39(3) . . ?
C46 Dy1 C44 50.50(3) . . ?
C45 Dy1 C44 30.55(4) . . ?
C42 Dy1 C44 158.14(4) . . ?
O2 Dy1 C38 94.34(3) . . ?
O5 Dy1 C38 85.10(3) . . ?
C46 Dy1 C38 140.21(4) . . ?
C45 Dy1 C38 168.90(4) . . ?
C42 Dy1 C38 30.63(4) . . ?
C44 Dy1 C38 158.84(4) . . ?
O2 Dy1 C41 115.19(4) . . ?
O5 Dy1 C41 130.50(3) . . ?
C46 Dy1 C41 90.62(4) . . ?
C45 Dy1 C41 121.29(4) . . ?
C42 Dy1 C41 30.65(4) . . ?
C44 Dy1 C41 128.43(4) . . ?
C38 Dy1 C41 50.50(4) . . ?
O2 Dy1 C43 131.98(4) . . ?
O5 Dy1 C43 96.40(3) . . ?
C46 Dy1 C43 50.40(4) . . ?
C45 Dy1 C43 50.49(4) . . ?
C42 Dy1 C43 130.84(4) . . ?
C44 Dy1 C43 30.57(4) . . ?
C38 Dy1 C43 133.66(4) . . ?
C41 Dy1 C43 100.25(4) . . ?
O2 Dy1 C47 126.59(3) . . ?
O5 Dy1 C47 126.78(3) . . ?
C46 Dy1 C47 30.56(4) . . ?
C45 Dy1 C47 50.53(4) . . ?
C42 Dy1 C47 107.77(4) . . ?
C44 Dy1 C47 50.40(4) . . ?
C38 Dy1 C47 126.13(4) . . ?
C41 Dy1 C47 78.63(4) . . ?
C43 Dy1 C47 30.39(4) . . ?
O2 Dy1 C39 123.50(3) . . ?
O5 Dy1 C39 80.70(3) . . ?
C46 Dy1 C39 131.84(4) . . ?
C45 Dy1 C39 153.73(3) . . ?
C42 Dy1 C39 50.32(4) . . ?
C44 Dy1 C39 129.15(4) . . ?
C38 Dy1 C39 30.46(3) . . ?
C41 Dy1 C39 50.14(4) . . ?
C43 Dy1 C39 103.85(4) . . ?
C47 Dy1 C39 105.17(4) . . ?
O2 Dy1 C40 139.93(3) . . ?
O5 Dy1 C40 106.73(3) . . ?
C46 Dy1 C40 101.72(4) . . ?
C45 Dy1 C40 127.83(4) . . ?
C42 Dy1 C40 50.38(4) . . ?
C44 Dy1 C40 116.14(4) . . ?
C38 Dy1 C40 50.32(4) . . ?
C41 Dy1 C40 30.37(4) . . ?
C43 Dy1 C40 85.75(4) . . ?
C47 Dy1 C40 77.31(4) . . ?
C39 Dy1 C40 30.25(4) . . ?
O2 Si1 O3 112.58(4) . . ?
O2 Si1 O4 106.98(4) . . ?
O3 Si1 O4 108.77(4) . . ?
O2 Si1 O1 111.44(4) . . ?
O3 Si1 O1 106.73(4) . . ?
O4 Si1 O1 110.33(4) . . ?
Si1 O2 Dy1 140.74(4) . . ?
C34 O4 Si1 133.43(7) . . ?
C30 O3 Si1 131.00(18) . . ?
O3 C30 C32 110.0(3) . . ?
O3 C30 C33 110.1(3) . . ?
C32 C30 C33 112.2(3) . . ?
O3 C30 C31 105.7(3) . . ?
C32 C30 C31 110.7(3) . . ?
C33 C30 C31 108.1(3) . . ?
O4 C34 C36 109.91(9) . . ?
O4 C34 C37 110.15(10) . . ?
C36 C34 C37 110.43(12) . . ?
O4 C34 C35 105.99(9) . . ?
C36 C34 C35 110.47(10) . . ?
C37 C34 C35 109.80(10) . . ?
C39 C38 C42 107.77(10) . . ?
C39 C38 Dy1 75.51(6) . . ?
C42 C38 Dy1 74.36(6) . . ?
C40 C39 C38 108.36(10) . . ?
C40 C39 Dy1 75.12(6) . . ?
C38 C39 Dy1 74.03(6) . . ?
C39 C40 C41 107.81(11) . . ?
C39 C40 Dy1 74.62(6) . . ?
C41 C40 Dy1 73.89(6) . . ?
C40 C41 C42 108.16(10) . . ?
C40 C41 Dy1 75.74(6) . . ?
C42 C41 Dy1 74.28(6) . . ?
C38 C42 C41 107.90(10) . . ?
C38 C42 Dy1 75.01(6) . . ?
C41 C42 Dy1 75.06(6) . . ?
C47 C43 C44 108.07(10) . . ?
C47 C43 Dy1 75.01(6) . . ?
C44 C43 Dy1 74.27(6) . . ?
C45 C44 C43 108.07(10) . . ?
C45 C44 Dy1 74.42(6) . . ?
C43 C44 Dy1 75.16(6) . . ?
C44 C45 C46 107.82(10) . . ?
C44 C45 Dy1 75.03(6) . . ?
C46 C45 Dy1 74.49(6) . . ?
C45 C46 C47 108.34(10) . . ?
C45 C46 Dy1 74.83(6) . . ?
C47 C46 Dy1 75.85(6) . . ?
C43 C47 C46 107.69(11) . . ?
C43 C47 Dy1 74.60(6) . . ?
C46 C47 Dy1 73.60(6) . . ?
O2A Dy1A O1 74.82(19) . . ?
O2A Dy1A C42A 108.9(4) . . ?
O1 Dy1A C42A 80.3(5) . . ?
O2A Dy1A C41A 139.0(5) . . ?
O1 Dy1A C41A 94.2(5) . . ?
C42A Dy1A C41A 30.4(4) . . ?
O2A Dy1A C46A 99.1(5) . . ?
O1 Dy1A C46A 128.0(5) . . ?
C42A Dy1A C46A 145.2(5) . . ?
C41A Dy1A C46A 117.6(5) . . ?
O2A Dy1A C45A 82.0(5) . . ?
O1 Dy1A C45A 99.1(5) . . ?
C42A Dy1A C45A 168.4(5) . . ?
C41A Dy1A C45A 138.9(5) . . ?
C46A Dy1A C45A 30.4(4) . . ?
O2A Dy1A C47A 129.1(5) . . ?
O1 Dy1A C47A 128.6(4) . . ?
C42A Dy1A C47A 118.6(5) . . ?
C41A Dy1A C47A 88.8(5) . . ?
C46A Dy1A C47A 30.0(4) . . ?
C45A Dy1A C47A 52.9(5) . . ?
O2A Dy1A C38A 91.3(5) . . ?
O1 Dy1A C38A 99.2(5) . . ?
C42A Dy1A C38A 30.3(4) . . ?
C41A Dy1A C38A 50.8(5) . . ?
C46A Dy1A C38A 132.7(6) . . ?
C45A Dy1A C38A 158.1(7) . . ?
C47A Dy1A C38A 121.0(5) . . ?
O2A Dy1A C44A 102.2(5) . . ?
O1 Dy1A C44A 84.1(5) . . ?
C42A Dy1A C44A 139.8(6) . . ?
C41A Dy1A C44A 116.0(5) . . ?
C46A Dy1A C44A 46.0(6) . . ?
C45A Dy1A C44A 29.4(4) . . ?
C47A Dy1A C44A 49.7(5) . . ?
C38A Dy1A C44A 166.4(6) . . ?
O2A Dy1A C40A 137.2(5) . . ?
O1 Dy1A C40A 123.6(5) . . ?
C42A Dy1A C40A 49.1(5) . . ?
C41A Dy1A C40A 29.5(4) . . ?
C46A Dy1A C40A 96.2(5) . . ?
C45A Dy1A C40A 125.2(6) . . ?
C47A Dy1A C40A 73.0(5) . . ?
C38A Dy1A C40A 50.4(5) . . ?
C44A Dy1A C40A 116.9(5) . . ?
O2A Dy1A C43A 131.0(5) . . ?
O1 Dy1A C43A 99.67(16) . . ?
C42A Dy1A C43A 118.2(5) . . ?
C41A Dy1A C43A 89.3(5) . . ?
C46A Dy1A C43A 45.9(5) . . ?
C45A Dy1A C43A 50.3(5) . . ?
C47A Dy1A C43A 29.0(4) . . ?
C38A Dy1A C43A 136.8(5) . . ?
C44A Dy1A C43A 30.0(4) . . ?
C40A Dy1A C43A 87.0(5) . . ?
O2A Dy1A C39A 108.3(5) . . ?
O1 Dy1A C39A 126.1(4) . . ?
C42A Dy1A C39A 46.9(6) . . ?
C41A Dy1A C39A 47.3(5) . . ?
C46A Dy1A C39A 105.1(6) . . ?
C45A Dy1A C39A 134.7(6) . . ?
C47A Dy1A C39A 92.1(5) . . ?
C38A Dy1A C39A 29.4(4) . . ?
C44A Dy1A C39A 141.4(5) . . ?
C40A Dy1A C39A 28.9(4) . . ?
C43A Dy1A C39A 113.1(5) . . ?
O2A Si1A O5 118.9(4) . . ?
O2A Si1A O3A 111.7(4) . . ?
O5 Si1A O3A 106.3(4) . . ?
O2A Si1A O4A 111.5(5) . . ?
O5 Si1A O4A 105.9(4) . . ?
O3A Si1A O4A 100.8(7) . . ?
Si1A O2A Dy1A 139.6(4) . . ?
C34A O4A Si1A 131.9(12) . . ?
C30A O3A Si1A 135.7(11) . . ?
O3A C30A C32A 105.4(14) . . ?
O3A C30A C33A 108.6(13) . . ?
C32A C30A C33A 111.5(14) . . ?
O3A C30A C31A 104.0(12) . . ?
C32A C30A C31A 115.1(16) . . ?
C33A C30A C31A 111.6(14) . . ?
O4A C34A C36A 109.5(15) . . ?
O4A C34A C35A 106.0(14) . . ?
C36A C34A C35A 111.8(16) . . ?
O4A C34A C37A 105.9(15) . . ?
C36A C34A C37A 113.5(16) . . ?
C35A C34A C37A 109.8(15) . . ?
C42A C38A C39A 100.7(14) . . ?
C42A C38A Dy1A 68.2(7) . . ?
C39A C38A Dy1A 79.2(7) . . ?
C40A C39A C38A 113.0(15) . . ?
C40A C39A Dy1A 72.9(7) . . ?
C38A C39A Dy1A 71.4(7) . . ?
C41A C40A C39A 104.5(15) . . ?
C41A C40A Dy1A 68.9(7) . . ?
C39A C40A Dy1A 78.2(8) . . ?
C42A C41A C40A 108.7(16) . . ?
C42A C41A Dy1A 73.0(7) . . ?
C40A C41A Dy1A 81.6(8) . . ?
C41A C42A C38A 113.0(15) . . ?
C41A C42A Dy1A 76.5(7) . . ?
C38A C42A Dy1A 81.5(8) . . ?
C47A C43A C44A 110.2(14) . . ?
C47A C43A Dy1A 73.6(7) . . ?
C44A C43A Dy1A 73.6(7) . . ?
C45A C44A C43A 111.8(14) . . ?
C45A C44A Dy1A 73.3(7) . . ?
C43A C44A Dy1A 76.4(7) . . ?
C44A C45A C46A 98.5(15) . . ?
C44A C45A Dy1A 77.2(8) . . ?
C46A C45A Dy1A 72.9(7) . . ?
C47A C46A C45A 119.6(17) . . ?
C47A C46A Dy1A 78.4(8) . . ?
C45A C46A Dy1A 76.7(8) . . ?
C43A C47A C46A 99.7(15) . . ?
C43A C47A Dy1A 77.4(8) . . ?
C46A C47A Dy1A 71.6(8) . . ?
C31B C30B C33B 115.2(9) . . ?
C31B C30B C32B 110.4(8) . . ?
C33B C30B C32B 105.0(9) . . ?
O1 Al1 O5 105.06(4) . . ?
O1 Al1 N2 122.05(4) . . ?
O5 Al1 N2 103.67(3) . . ?
O1 Al1 N1 113.56(4) . . ?
O5 Al1 N1 116.79(3) . . ?
N2 Al1 N1 95.96(3) . . ?
H5' O1 Al1 120.0(18) . . ?
Si1 O1 Al1 138.40(5) . . ?
H5' O1 Dy1A 89.8(18) . . ?
Al1 O1 Dy1A 150.20(5) . . ?
H5 O5 Al1 113.0(11) . . ?
Si1A O5 Al1 120.70(15) . . ?
H5 O5 Dy1 112.2(11) . . ?
Al1 O5 Dy1 133.44(4) . . ?
C2 N1 C6 117.92(7) . . ?
C2 N1 Al1 122.46(6) . . ?
C6 N1 Al1 119.14(6) . . ?
C4 N2 C18 115.87(7) . . ?
C4 N2 Al1 123.52(6) . . ?
C18 N2 Al1 120.28(6) . . ?
N1 C2 C3 123.64(8) . . ?
N1 C2 C1 121.97(8) . . ?
C3 C2 C1 114.37(8) . . ?
C4 C3 C2 126.98(8) . . ?
N2 C4 C3 122.76(8) . . ?
N2 C4 C5 120.66(8) . . ?
C3 C4 C5 116.55(8) . . ?
C7 C6 C11 121.43(8) . . ?
C7 C6 N1 119.21(8) . . ?
C11 C6 N1 119.36(8) . . ?
C8 C7 C6 117.83(9) . . ?
C8 C7 C15 118.91(9) . . ?
C6 C7 C15 123.21(9) . . ?
C9 C8 C7 121.25(10) . . ?
C8 C9 C10 120.02(10) . . ?
C9 C10 C11 121.35(10) . . ?
C10 C11 C6 117.86(9) . . ?
C10 C11 C12 120.41(9) . . ?
C6 C11 C12 121.68(8) . . ?
C11 C12 C13 113.56(9) . . ?
C11 C12 C14 112.54(8) . . ?
C13 C12 C14 107.61(9) . . ?
C7 C15 C16 112.86(9) . . ?
C7 C15 C17 111.00(9) . . ?
C16 C15 C17 108.86(9) . . ?
C19 C18 C23 121.51(8) . . ?
C19 C18 N2 120.62(8) . . ?
C23 C18 N2 117.84(8) . . ?
C20 C19 C18 118.28(9) . . ?
C20 C19 C27 119.48(9) . . ?
C18 C19 C27 122.24(8) . . ?
C21 C20 C19 121.05(9) . . ?
C20 C21 C22 120.01(9) . . ?
C21 C22 C23 121.13(9) . . ?
C22 C23 C18 118.01(9) . . ?
C22 C23 C24 119.40(8) . . ?
C18 C23 C24 122.51(8) . . ?
C23 C24 C26 110.48(8) . . ?
C23 C24 C25 112.91(8) . . ?
C26 C24 C25 109.99(9) . . ?
C19 C27 C28 110.30(9) . . ?
C19 C27 C29 111.98(8) . . ?
C28 C27 C29 110.33(9) . . ?

_refine_diff_density_max         1.384
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.070

_chemical_properties_physical    ', Moisture-sensitive'
####################################################################### 
# 
# 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_Comp8
_database_code_depnum_ccdc_archive 'CCDC 1537097'
_audit_update_record             
;
2017-03-10 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT327_Comp8               
;
PROBLEM: Possible Missing H on sp3? Carbon ..............       >C30 Check 
RESPONSE: Both, C30 and C30B are bound to O3 and three carbon atoms,
thus no hydrogen atom is missing.
;
_vrf_PLAT420_Comp8               
;
PROBLEM: D-H Without Acceptor       O5     -- >H5     ...     Please Check 
RESPONSE: The H5 is not involved in any hydrogen bonding.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H70 Al N2 O5 Si Y'
_chemical_formula_sum            'C47 H70 Al N2 O5 Si Y'
_chemical_formula_weight         887.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1787(5)
_cell_length_b                   13.1734(6)
_cell_length_c                   17.2734(7)
_cell_angle_alpha                84.884(1)
_cell_angle_beta                 75.472(1)
_cell_angle_gamma                69.106(1)
_cell_volume                     2300.45(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9077
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      26.38

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    1.358
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6575
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2008/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            45969
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.655
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9397
_reflns_number_gt                8688
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+0.9169P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic-pasing
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9397
_refine_ls_number_parameters     725
_refine_ls_number_restraints     1625
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0644
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.009
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.04212(2) 0.16737(2) 0.18567(2) 0.01163(5) Uani 0.9835(4) 1 d D U P A 1
Si1 Si -0.05173(4) 0.41056(3) 0.28649(2) 0.01238(9) Uani 0.9835(4) 1 d D U P A
1
O2 O -0.05570(10) 0.32798(8) 0.22570(6) 0.0152(2) Uani 0.9835(4) 1 d D U P A 1
O4 O -0.16937(10) 0.41584(9) 0.36658(6) 0.0181(2) Uani 0.9835(4) 1 d D U P A 1
O3 O -0.07641(11) 0.53329(8) 0.24997(6) 0.0185(2) Uani 0.9835(4) 1 d D U P A 1
C30 C -0.1160(5) 0.5809(4) 0.1781(2) 0.0178(3) Uani 0.694(3) 1 d D U P A 1
C31 C -0.1100(3) 0.6966(2) 0.1742(2) 0.0237(7) Uani 0.694(3) 1 d D U P A 1
H31A H -0.1564 0.7329 0.2259 0.036 Uiso 0.694(3) 1 calc R U P A 1
H31B H -0.1520 0.7382 0.1323 0.036 Uiso 0.694(3) 1 calc R U P A 1
H31C H -0.0178 0.6923 0.1619 0.036 Uiso 0.694(3) 1 calc R U P A 1
C32 C -0.2552(3) 0.5851(3) 0.1828(3) 0.0336(10) Uani 0.694(3) 1 d D U P A 1
H32A H -0.2581 0.5113 0.1889 0.050 Uiso 0.694(3) 1 calc R U P A 1
H32B H -0.2816 0.6174 0.1336 0.050 Uiso 0.694(3) 1 calc R U P A 1
H32C H -0.3157 0.6293 0.2288 0.050 Uiso 0.694(3) 1 calc R U P A 1
C33 C -0.0189(6) 0.5183(6) 0.1054(2) 0.0284(13) Uani 0.694(3) 1 d D U P A 1
H33A H 0.0706 0.5113 0.1071 0.043 Uiso 0.694(3) 1 calc R U P A 1
H33B H -0.0399 0.5572 0.0567 0.043 Uiso 0.694(3) 1 calc R U P A 1
H33C H -0.0248 0.4458 0.1053 0.043 Uiso 0.694(3) 1 calc R U P A 1
C34 C -0.23714(16) 0.49265(13) 0.43087(9) 0.0197(3) Uani 0.9835(4) 1 d D U P A
1
C35 C -0.31204(16) 0.43578(14) 0.49531(10) 0.0246(4) Uani 0.9835(4) 1 d D U P A
1
H35A H -0.3731 0.4155 0.4733 0.037 Uiso 0.9835(4) 1 calc R U P A 1
H35B H -0.3617 0.4850 0.5407 0.037 Uiso 0.9835(4) 1 calc R U P A 1
H35C H -0.2494 0.3703 0.5132 0.037 Uiso 0.9835(4) 1 calc R U P A 1
C36 C -0.13872(19) 0.52194(16) 0.46259(11) 0.0307(4) Uani 0.9835(4) 1 d D U P A
1
H36A H -0.0934 0.5601 0.4210 0.046 Uiso 0.9835(4) 1 calc R U P A 1
H36B H -0.0741 0.4555 0.4778 0.046 Uiso 0.9835(4) 1 calc R U P A 1
H36C H -0.1851 0.5692 0.5095 0.046 Uiso 0.9835(4) 1 calc R U P A 1
C37 C -0.33447(19) 0.59371(16) 0.40203(12) 0.0355(5) Uani 0.9835(4) 1 d D U P A
1
H37A H -0.2863 0.6297 0.3603 0.053 Uiso 0.9835(4) 1 calc R U P A 1
H37B H -0.3845 0.6437 0.4470 0.053 Uiso 0.9835(4) 1 calc R U P A 1
H37C H -0.3952 0.5727 0.3803 0.053 Uiso 0.9835(4) 1 calc R U P A 1
C38 C 0.14083(16) 0.22424(13) 0.03808(9) 0.0192(3) Uani 0.9835(4) 1 d D U P A 1
H38 H 0.1730 0.2827 0.0343 0.023 Uiso 0.9835(4) 1 calc R U P A 1
C39 C 0.21465(16) 0.11279(13) 0.04341(9) 0.0193(3) Uani 0.9835(4) 1 d D U P A 1
H39 H 0.3054 0.0831 0.0438 0.023 Uiso 0.9835(4) 1 calc R U P A 1
C40 C 0.13048(18) 0.05328(14) 0.04813(10) 0.0231(3) Uani 0.9835(4) 1 d D U P A
1
H40 H 0.1545 -0.0235 0.0520 0.028 Uiso 0.9835(4) 1 calc R U P A 1
C41 C 0.00453(17) 0.12757(15) 0.04612(10) 0.0248(4) Uani 0.9835(4) 1 d D U P A
1
H41 H -0.0717 0.1099 0.0488 0.030 Uiso 0.9835(4) 1 calc R U P A 1
C42 C 0.01127(17) 0.23319(14) 0.03945(9) 0.0225(3) Uani 0.9835(4) 1 d D U P A 1
H42 H -0.0596 0.2989 0.0364 0.027 Uiso 0.9835(4) 1 calc R U P A 1
C43 C 0.06052(17) -0.02315(13) 0.25959(11) 0.0232(3) Uani 0.9835(4) 1 d D U P A
1
H43 H 0.1421 -0.0811 0.2444 0.028 Uiso 0.9835(4) 1 calc R U P A 1
C44 C 0.02696(17) 0.05297(14) 0.32067(10) 0.0227(3) Uani 0.9835(4) 1 d D U P A
1
H44 H 0.0820 0.0551 0.3540 0.027 Uiso 0.9835(4) 1 calc R U P A 1
C45 C -0.10162(17) 0.12517(14) 0.32395(10) 0.0213(3) Uani 0.9835(4) 1 d D U P A
1
H45 H -0.1493 0.1844 0.3599 0.026 Uiso 0.9835(4) 1 calc R U P A 1
C46 C -0.14723(16) 0.09379(13) 0.26408(11) 0.0207(3) Uani 0.9835(4) 1 d D U P A
1
H46 H -0.2309 0.1290 0.2522 0.025 Uiso 0.9835(4) 1 calc R U P A 1
C47 C -0.04752(17) 0.00148(13) 0.22497(10) 0.0225(3) Uani 0.9835(4) 1 d D U P A
1
H47 H -0.0524 -0.0372 0.1827 0.027 Uiso 0.9835(4) 1 calc R U P A 1
Y1A Y -0.1171(6) 0.4489(6) 0.2967(5) 0.01238(9) Uani 0.0165(4) 1 d D U P A 2
Si1A Si 0.0822(7) 0.2084(9) 0.1932(8) 0.01163(5) Uani 0.0165(4) 1 d D U P A 2
O2A O -0.0482(7) 0.2955(9) 0.2438(11) 0.0152(2) Uani 0.0165(4) 1 d D U P A 2
O4A O 0.1043(18) 0.238(3) 0.0911(8) 0.0181(2) Uani 0.0165(4) 1 d D U P A 2
O3A O 0.0639(12) 0.0841(12) 0.1872(18) 0.0185(2) Uani 0.0165(4) 1 d D U P A 2
C30A C 0.004(3) 0.025(2) 0.247(3) 0.022(3) Uani 0.0165(4) 1 d D U P A 2
C31A C -0.127(4) 0.105(2) 0.292(4) 0.021(2) Uani 0.0165(4) 1 d D U P A 2
H31D H -0.1711 0.0660 0.3339 0.031 Uiso 0.0165(4) 1 calc R U P A 2
H31E H -0.1109 0.1615 0.3165 0.031 Uiso 0.0165(4) 1 calc R U P A 2
H31F H -0.1835 0.1381 0.2547 0.031 Uiso 0.0165(4) 1 calc R U P A 2
C32A C -0.016(7) -0.063(4) 0.205(4) 0.023(5) Uani 0.0165(4) 1 d D U P A 2
H32D H -0.0574 -0.1057 0.2456 0.035 Uiso 0.0165(4) 1 calc R U P A 2
H32E H -0.0730 -0.0297 0.1685 0.035 Uiso 0.0165(4) 1 calc R U P A 2
H32F H 0.0694 -0.1116 0.1754 0.035 Uiso 0.0165(4) 1 calc R U P A 2
C33A C 0.095(3) -0.025(5) 0.303(3) 0.025(5) Uani 0.0165(4) 1 d D U P A 2
H33D H 0.0547 -0.0667 0.3451 0.037 Uiso 0.0165(4) 1 calc R U P A 2
H33E H 0.1800 -0.0738 0.2734 0.037 Uiso 0.0165(4) 1 calc R U P A 2
H33F H 0.1084 0.0326 0.3283 0.037 Uiso 0.0165(4) 1 calc R U P A 2
C34A C 0.068(4) 0.202(4) 0.0287(17) 0.022(2) Uani 0.0165(4) 1 d D U P A 2
C35A C -0.077(5) 0.214(7) 0.056(4) 0.024(5) Uani 0.0165(4) 1 d D U P A 2
H35D H -0.1040 0.1898 0.0138 0.036 Uiso 0.0165(4) 1 calc R U P A 2
H35E H -0.0901 0.1706 0.1044 0.036 Uiso 0.0165(4) 1 calc R U P A 2
H35F H -0.1296 0.2910 0.0683 0.036 Uiso 0.0165(4) 1 calc R U P A 2
C36A C 0.094(8) 0.271(6) -0.045(2) 0.021(6) Uani 0.0165(4) 1 d D U P A 2
H36D H 0.0700 0.2473 -0.0892 0.031 Uiso 0.0165(4) 1 calc R U P A 2
H36E H 0.0414 0.3473 -0.0327 0.031 Uiso 0.0165(4) 1 calc R U P A 2
H36F H 0.1879 0.2620 -0.0600 0.031 Uiso 0.0165(4) 1 calc R U P A 2
C37A C 0.155(7) 0.082(4) 0.013(4) 0.021(5) Uani 0.0165(4) 1 d D U P A 2
H37D H 0.1326 0.0543 -0.0297 0.032 Uiso 0.0165(4) 1 calc R U P A 2
H37E H 0.2477 0.0760 -0.0021 0.032 Uiso 0.0165(4) 1 calc R U P A 2
H37F H 0.1394 0.0402 0.0622 0.032 Uiso 0.0165(4) 1 calc R U P A 2
C38A C -0.232(4) 0.378(2) 0.4354(14) 0.020(3) Uani 0.0165(4) 1 d D U P A 2
H38A H -0.2218 0.3033 0.4370 0.024 Uiso 0.0165(4) 1 calc R U P A 2
C39A C -0.337(3) 0.469(3) 0.4220(19) 0.021(3) Uani 0.0165(4) 1 d D U P A 2
H39A H -0.4169 0.4629 0.4174 0.025 Uiso 0.0165(4) 1 calc R U P A 2
C40A C -0.317(4) 0.567(2) 0.4159(16) 0.020(3) Uani 0.0165(4) 1 d D U P A 2
H40A H -0.3722 0.6360 0.4023 0.024 Uiso 0.0165(4) 1 calc R U P A 2
C41A C -0.199(4) 0.5385(15) 0.4344(11) 0.020(3) Uani 0.0165(4) 1 d D U P A 2
H41A H -0.1569 0.5883 0.4391 0.024 Uiso 0.0165(4) 1 calc R U P A 2
C42A C -0.147(4) 0.4270(8) 0.4456(9) 0.020(3) Uani 0.0165(4) 1 d D U P A 2
H42A H -0.0641 0.3898 0.4584 0.024 Uiso 0.0165(4) 1 calc DR U P A 2
C43A C -0.0992(12) 0.6420(16) 0.2302(17) 0.021(2) Uani 0.0165(4) 1 d D U P A 2
H43A H -0.0785 0.6902 0.2580 0.025 Uiso 0.0165(4) 1 calc DR U P A 2
C44A C -0.004(3) 0.559(2) 0.1788(17) 0.020(3) Uani 0.0165(4) 1 d D U P A 2
H44A H 0.0890 0.5404 0.1691 0.024 Uiso 0.0165(4) 1 calc R U P A 2
C45A C -0.068(4) 0.510(3) 0.1454(10) 0.020(3) Uani 0.0165(4) 1 d D U P A 2
H45A H -0.0321 0.4515 0.1084 0.024 Uiso 0.0165(4) 1 calc R U P A 2
C46A C -0.199(4) 0.568(2) 0.1796(15) 0.020(3) Uani 0.0165(4) 1 d D U P A 2
H46A H -0.2688 0.5553 0.1650 0.024 Uiso 0.0165(4) 1 calc R U P A 2
C47A C -0.223(2) 0.6455(17) 0.2358(17) 0.021(3) Uani 0.0165(4) 1 d D U P A 2
H47A H -0.3040 0.6888 0.2689 0.025 Uiso 0.0165(4) 1 calc R U P A 2
C30B C -0.1154(12) 0.5797(10) 0.1776(5) 0.0178(3) Uani 0.290(3) 1 d D . P A 3
C31B C -0.1541(8) 0.7015(4) 0.1821(6) 0.0237(7) Uani 0.290(3) 1 d D . P A 3
H31G H -0.2260 0.7291 0.2293 0.036 Uiso 0.290(3) 1 calc R U P A 3
H31H H -0.0781 0.7198 0.1859 0.036 Uiso 0.290(3) 1 calc R U P A 3
H31I H -0.1832 0.7348 0.1339 0.036 Uiso 0.290(3) 1 calc R U P A 3
C32B C -0.2327(8) 0.5506(9) 0.1707(7) 0.0336(10) Uani 0.290(3) 1 d D . P A 3
H32G H -0.2070 0.4714 0.1678 0.050 Uiso 0.290(3) 1 calc R U P A 3
H32H H -0.3054 0.5780 0.2176 0.050 Uiso 0.290(3) 1 calc R U P A 3
H32I H -0.2611 0.5835 0.1222 0.050 Uiso 0.290(3) 1 calc R U P A 3
C33B C -0.0046(16) 0.5292(16) 0.1064(4) 0.0284(13) Uani 0.290(3) 1 d D . P A 3
H33G H 0.0157 0.4504 0.1069 0.043 Uiso 0.290(3) 1 calc R U P A 3
H33H H -0.0314 0.5598 0.0570 0.043 Uiso 0.290(3) 1 calc R U P A 3
H33I H 0.0737 0.5448 0.1090 0.043 Uiso 0.290(3) 1 calc R U P A 3
Al1 Al 0.24517(4) 0.27764(3) 0.27856(2) 0.01019(9) Uani 1 1 d D . . . .
O1 O 0.09134(10) 0.37059(8) 0.31004(6) 0.0146(2) Uani 1 1 d D . . . .
H5' H 0.075(3) 0.411(3) 0.349(2) 0.022 Uiso 0.0165(4) 1 d D U P A 2
O5 O 0.22584(10) 0.18487(8) 0.21737(6) 0.0139(2) Uani 1 1 d D . . . .
H5 H 0.2926(11) 0.1296(9) 0.2056(11) 0.021 Uiso 0.9835(4) 1 d D U P A 1
N1 N 0.37653(11) 0.34149(9) 0.23227(7) 0.0119(2) Uani 1 1 d . . . . .
N2 N 0.33901(11) 0.18578(9) 0.35052(7) 0.0115(2) Uani 1 1 d . . . . .
C1 C 0.56923(15) 0.39474(13) 0.23348(10) 0.0191(3) Uani 1 1 d . . . . .
H1A H 0.6589 0.3434 0.2301 0.029 Uiso 1 1 calc R U . . .
H1B H 0.5526 0.4558 0.2680 0.029 Uiso 1 1 calc R U . . .
H1C H 0.5595 0.4218 0.1799 0.029 Uiso 1 1 calc R U . . .
C2 C 0.47140(14) 0.33799(12) 0.26820(9) 0.0141(3) Uani 1 1 d . . . . .
C3 C 0.49118(14) 0.28015(12) 0.33854(9) 0.0154(3) Uani 1 1 d D . . . .
H3 H 0.5589(11) 0.2863(13) 0.3598(9) 0.018 Uiso 1 1 d D U . . .
C4 C 0.43568(14) 0.20344(11) 0.37428(8) 0.0132(3) Uani 1 1 d . . . . .
C5 C 0.49246(16) 0.13662(13) 0.44081(9) 0.0190(3) Uani 1 1 d . . . . .
H5A H 0.5127 0.0594 0.4312 0.028 Uiso 1 1 calc R U . . .
H5B H 0.4282 0.1583 0.4920 0.028 Uiso 1 1 calc R U . . .
H5C H 0.5733 0.1489 0.4423 0.028 Uiso 1 1 calc R U . . .
C6 C 0.36346(14) 0.40908(12) 0.16122(8) 0.0126(3) Uani 1 1 d . . . . .
C7 C 0.30989(14) 0.52312(12) 0.16965(9) 0.0156(3) Uani 1 1 d . . . . .
C8 C 0.28833(15) 0.58516(13) 0.10117(10) 0.0212(3) Uani 1 1 d . . . . .
H8 H 0.2506 0.6621 0.1055 0.025 Uiso 1 1 calc R U . . .
C9 C 0.32074(16) 0.53688(14) 0.02750(10) 0.0234(3) Uani 1 1 d . . . . .
H9 H 0.3021 0.5803 -0.0179 0.028 Uiso 1 1 calc R U . . .
C10 C 0.38029(15) 0.42538(13) 0.01965(9) 0.0201(3) Uani 1 1 d . . . . .
H10 H 0.4052 0.3934 -0.0318 0.024 Uiso 1 1 calc R U . . .
C11 C 0.40469(14) 0.35871(12) 0.08550(9) 0.0150(3) Uani 1 1 d . . . . .
C12 C 0.47862(15) 0.23652(12) 0.07469(9) 0.0177(3) Uani 1 1 d . . . . .
H12 H 0.4264 0.1985 0.1139 0.021 Uiso 1 1 calc R U . . .
C13 C 0.49528(17) 0.19572(15) -0.00903(10) 0.0259(4) Uani 1 1 d . . . . .
H13A H 0.5540 0.2258 -0.0482 0.039 Uiso 1 1 calc R U . . .
H13B H 0.4091 0.2191 -0.0223 0.039 Uiso 1 1 calc R U . . .
H13C H 0.5333 0.1162 -0.0102 0.039 Uiso 1 1 calc R U . . .
C14 C 0.61611(16) 0.20113(13) 0.09170(10) 0.0232(3) Uani 1 1 d . . . . .
H14A H 0.6604 0.1228 0.0824 0.035 Uiso 1 1 calc R U . . .
H14B H 0.6077 0.2175 0.1475 0.035 Uiso 1 1 calc R U . . .
H14C H 0.6680 0.2404 0.0561 0.035 Uiso 1 1 calc R U . . .
C15 C 0.28048(15) 0.58099(13) 0.24847(10) 0.0202(3) Uani 1 1 d . . . . .
H15 H 0.3112 0.5249 0.2889 0.024 Uiso 1 1 calc R U . . .
C16 C 0.13368(17) 0.64290(15) 0.28049(12) 0.0309(4) Uani 1 1 d . . . . .
H16A H 0.1018 0.6997 0.2423 0.046 Uiso 1 1 calc DR U . . .
H16B H 0.1199 0.6762 0.3320 0.046 Uiso 1 1 calc R U . . .
H16C H 0.0851 0.5925 0.2877 0.046 Uiso 1 1 calc DR U . . .
C17 C 0.35591(18) 0.66073(14) 0.23955(12) 0.0298(4) Uani 1 1 d . . . . .
H17A H 0.4491 0.6233 0.2146 0.045 Uiso 1 1 calc R U . . .
H17B H 0.3479 0.6875 0.2924 0.045 Uiso 1 1 calc R U . . .
H17C H 0.3187 0.7221 0.2060 0.045 Uiso 1 1 calc R U . . .
C18 C 0.31854(14) 0.08360(11) 0.37646(8) 0.0125(3) Uani 1 1 d . . . . .
C19 C 0.23184(14) 0.07729(12) 0.44935(9) 0.0146(3) Uani 1 1 d . . . . .
C20 C 0.21884(15) -0.02341(13) 0.47241(9) 0.0186(3) Uani 1 1 d . . . . .
H20 H 0.1597 -0.0294 0.5214 0.022 Uiso 1 1 calc R U . . .
C21 C 0.29076(16) -0.11464(13) 0.42500(10) 0.0200(3) Uani 1 1 d . . . . .
H21 H 0.2813 -0.1826 0.4418 0.024 Uiso 1 1 calc R U . . .
C22 C 0.37628(15) -0.10695(12) 0.35331(10) 0.0189(3) Uani 1 1 d . . . . .
H22 H 0.4253 -0.1701 0.3213 0.023 Uiso 1 1 calc R U . . .
C23 C 0.39193(14) -0.00795(12) 0.32713(9) 0.0141(3) Uani 1 1 d . . . . .
C24 C 0.49198(14) -0.00400(12) 0.24964(9) 0.0162(3) Uani 1 1 d . . . . .
H24 H 0.4729 0.0739 0.2334 0.019 Uiso 1 1 calc R U . . .
C25 C 0.48351(17) -0.06541(14) 0.18064(10) 0.0241(4) Uani 1 1 d . . . . .
H25A H 0.5412 -0.0522 0.1309 0.036 Uiso 1 1 calc R U . . .
H25B H 0.3925 -0.0397 0.1748 0.036 Uiso 1 1 calc R U . . .
H25C H 0.5115 -0.1434 0.1923 0.036 Uiso 1 1 calc R U . . .
C26 C 0.63162(15) -0.04834(14) 0.26270(10) 0.0245(4) Uani 1 1 d . . . . .
H26A H 0.6952 -0.0546 0.2111 0.037 Uiso 1 1 calc R U . . .
H26B H 0.6472 -0.1201 0.2879 0.037 Uiso 1 1 calc DR U . . .
H26C H 0.6420 0.0012 0.2975 0.037 Uiso 1 1 calc R U . . .
C27 C 0.15132(15) 0.17555(12) 0.50311(9) 0.0174(3) Uani 1 1 d . . . . .
H27 H 0.1818 0.2372 0.4807 0.021 Uiso 1 1 calc R U . . .
C28 C 0.00553(16) 0.20905(15) 0.50333(11) 0.0292(4) Uani 1 1 d . . . . .
H28A H -0.0062 0.2289 0.4490 0.044 Uiso 1 1 calc DR U . . .
H28B H -0.0455 0.2715 0.5389 0.044 Uiso 1 1 calc DR U . . .
H28C H -0.0253 0.1482 0.5222 0.044 Uiso 1 1 calc R U . . .
C29 C 0.17046(17) 0.15438(14) 0.58892(10) 0.0250(4) Uani 1 1 d . . . . .
H29A H 0.2647 0.1282 0.5876 0.038 Uiso 1 1 calc R U . . .
H29B H 0.1327 0.0995 0.6141 0.038 Uiso 1 1 calc DR U . . .
H29C H 0.1261 0.2220 0.6198 0.038 Uiso 1 1 calc R U . . .


_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
Y1 O2 2.0932(10) . ?
Y1 O5 2.3442(10) . ?
Y1 C46 2.6544(15) . ?
Y1 C45 2.6592(16) . ?
Y1 C42 2.6614(16) . ?
Y1 C44 2.6637(16) . ?
Y1 C38 2.6675(15) . ?
Y1 C41 2.6744(16) . ?
Y1 C43 2.6765(16) . ?
Y1 C47 2.6827(16) . ?
Y1 C39 2.6875(15) . ?
Y1 C40 2.6980(16) . ?
Si1 O2 1.5967(11) . ?
Si1 O3 1.6356(11) . ?
Si1 O4 1.6394(11) . ?
Si1 O1 1.6396(11) . ?
O4 C34 1.4362(18) . ?
O3 C30 1.438(3) . ?
O3 C30B 1.440(7) . ?
C30 C33 1.516(6) . ?
C30 C32 1.520(5) . ?
C30 C31 1.544(5) . ?
C34 C36 1.517(2) . ?
C34 C37 1.525(2) . ?
C34 C35 1.527(2) . ?
C38 C42 1.405(2) . ?
C38 C39 1.412(2) . ?
C39 C40 1.408(2) . ?
C40 C41 1.406(3) . ?
C41 C42 1.413(2) . ?
C43 C47 1.403(2) . ?
C43 C44 1.408(2) . ?
C44 C45 1.403(2) . ?
C45 C46 1.411(2) . ?
C46 C47 1.407(2) . ?
Y1A O2A 2.0938(15) . ?
Y1A O1 2.249(6) . ?
Y1A C42A 2.513(14) . ?
Y1A C41A 2.554(15) . ?
Y1A C46A 2.596(16) . ?
Y1A C45A 2.647(15) . ?
Y1A C38A 2.677(15) . ?
Y1A C47A 2.677(15) . ?
Y1A C44A 2.710(15) . ?
Y1A C40A 2.725(15) . ?
Y1A C43A 2.748(13) . ?
Y1A C39A 2.785(15) . ?
Si1A O2A 1.5974(15) . ?
Si1A O5 1.676(5) . ?
Si1A O3A 1.736(14) . ?
Si1A O4A 1.747(15) . ?
O4A C34A 1.411(16) . ?
O3A C30A 1.414(16) . ?
C30A C32A 1.525(14) . ?
C30A C33A 1.527(14) . ?
C30A C31A 1.532(14) . ?
C34A C35A 1.523(14) . ?
C34A C36A 1.524(14) . ?
C34A C37A 1.530(14) . ?
C38A C42A 1.375(19) . ?
C38A C39A 1.392(19) . ?
C39A C40A 1.376(19) . ?
C40A C41A 1.352(19) . ?
C41A C42A 1.390(18) . ?
C43A C47A 1.348(19) . ?
C43A C44A 1.410(18) . ?
C44A C45A 1.366(19) . ?
C45A C46A 1.390(19) . ?
C46A C47A 1.378(19) . ?
C30B C31B 1.510(14) . ?
C30B C33B 1.511(16) . ?
C30B C32B 1.525(15) . ?
Al1 O1 1.7029(11) . ?
Al1 O5 1.7862(11) . ?
Al1 N2 1.8949(12) . ?
Al1 N1 1.9170(12) . ?
O1 H5' 0.840(10) . ?
O5 H5 0.832(5) . ?
N1 C2 1.3424(18) . ?
N1 C6 1.4570(18) . ?
N2 C4 1.3450(18) . ?
N2 C18 1.4580(18) . ?
C1 C2 1.513(2) . ?
C2 C3 1.398(2) . ?
C3 C4 1.390(2) . ?
C4 C5 1.512(2) . ?
C6 C7 1.411(2) . ?
C6 C11 1.413(2) . ?
C7 C8 1.398(2) . ?
C7 C15 1.525(2) . ?
C8 C9 1.380(2) . ?
C9 C10 1.383(2) . ?
C10 C11 1.395(2) . ?
C11 C12 1.529(2) . ?
C12 C13 1.532(2) . ?
C12 C14 1.535(2) . ?
C15 C16 1.528(2) . ?
C15 C17 1.541(2) . ?
C18 C19 1.399(2) . ?
C18 C23 1.407(2) . ?
C19 C20 1.398(2) . ?
C19 C27 1.520(2) . ?
C20 C21 1.385(2) . ?
C21 C22 1.382(2) . ?
C22 C23 1.398(2) . ?
C23 C24 1.524(2) . ?
C24 C26 1.527(2) . ?
C24 C25 1.539(2) . ?
C27 C28 1.528(2) . ?
C27 C29 1.537(2) . ?

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
O2 Y1 O5 85.28(4) . . ?
O2 Y1 C46 95.80(5) . . ?
O5 Y1 C46 134.04(5) . . ?
O2 Y1 C45 82.58(5) . . ?
O5 Y1 C45 105.14(5) . . ?
C46 Y1 C45 30.80(5) . . ?
O2 Y1 C42 89.21(5) . . ?
O5 Y1 C42 115.07(5) . . ?
C46 Y1 C42 110.90(5) . . ?
C45 Y1 C42 138.10(5) . . ?
O2 Y1 C44 102.99(5) . . ?
O5 Y1 C44 84.34(4) . . ?
C46 Y1 C44 50.52(5) . . ?
C45 Y1 C44 30.56(5) . . ?
C42 Y1 C44 158.15(5) . . ?
O2 Y1 C38 93.98(5) . . ?
O5 Y1 C38 85.37(4) . . ?
C46 Y1 C38 139.98(5) . . ?
C45 Y1 C38 168.55(5) . . ?
C42 Y1 C38 30.57(5) . . ?
C44 Y1 C38 159.31(5) . . ?
O2 Y1 C41 114.57(5) . . ?
O5 Y1 C41 130.81(5) . . ?
C46 Y1 C41 90.35(5) . . ?
C45 Y1 C41 121.16(5) . . ?
C42 Y1 C41 30.71(5) . . ?
C44 Y1 C41 128.46(5) . . ?
C38 Y1 C41 50.59(5) . . ?
O2 Y1 C43 131.97(5) . . ?
O5 Y1 C43 96.30(4) . . ?
C46 Y1 C43 50.39(5) . . ?
C45 Y1 C43 50.54(5) . . ?
C42 Y1 C43 131.03(5) . . ?
C44 Y1 C43 30.56(5) . . ?
C38 Y1 C43 134.04(5) . . ?
C41 Y1 C43 100.38(6) . . ?
O2 Y1 C47 126.36(5) . . ?
O5 Y1 C47 126.65(4) . . ?
C46 Y1 C47 30.56(5) . . ?
C45 Y1 C47 50.63(5) . . ?
C42 Y1 C47 107.81(5) . . ?
C44 Y1 C47 50.38(5) . . ?
C38 Y1 C47 126.24(5) . . ?
C41 Y1 C47 78.60(5) . . ?
C43 Y1 C47 30.36(5) . . ?
O2 Y1 C39 123.35(5) . . ?
O5 Y1 C39 80.91(4) . . ?
C46 Y1 C39 131.77(5) . . ?
C45 Y1 C39 154.01(5) . . ?
C42 Y1 C39 50.34(5) . . ?
C44 Y1 C39 129.50(5) . . ?
C38 Y1 C39 30.58(5) . . ?
C41 Y1 C39 50.22(5) . . ?
C43 Y1 C39 104.13(5) . . ?
C47 Y1 C39 105.23(5) . . ?
O2 Y1 C40 139.42(5) . . ?
O5 Y1 C40 107.00(5) . . ?
C46 Y1 C40 101.58(5) . . ?
C45 Y1 C40 127.96(5) . . ?
C42 Y1 C40 50.35(5) . . ?
C44 Y1 C40 116.41(6) . . ?
C38 Y1 C40 50.41(5) . . ?
C41 Y1 C40 30.34(5) . . ?
C43 Y1 C40 86.01(6) . . ?
C47 Y1 C40 77.34(5) . . ?
C39 Y1 C40 30.31(5) . . ?
O2 Si1 O3 112.83(6) . . ?
O2 Si1 O4 107.12(6) . . ?
O3 Si1 O4 108.59(6) . . ?
O2 Si1 O1 111.36(6) . . ?
O3 Si1 O1 106.65(6) . . ?
O4 Si1 O1 110.29(6) . . ?
Si1 O2 Y1 140.35(6) . . ?
C34 O4 Si1 133.21(10) . . ?
C30 O3 Si1 131.0(2) . . ?
O3 C30 C33 110.3(4) . . ?
O3 C30 C32 109.8(3) . . ?
C33 C30 C32 111.8(4) . . ?
O3 C30 C31 105.7(3) . . ?
C33 C30 C31 108.3(4) . . ?
C32 C30 C31 110.8(3) . . ?
O4 C34 C36 110.08(13) . . ?
O4 C34 C37 109.87(14) . . ?
C36 C34 C37 110.83(16) . . ?
O4 C34 C35 105.71(13) . . ?
C36 C34 C35 110.61(14) . . ?
C37 C34 C35 109.61(14) . . ?
C42 C38 C39 107.71(15) . . ?
C42 C38 Y1 74.47(9) . . ?
C39 C38 Y1 75.49(9) . . ?
C40 C39 C38 108.23(15) . . ?
C40 C39 Y1 75.26(9) . . ?
C38 C39 Y1 73.92(9) . . ?
C41 C40 C39 107.91(15) . . ?
C41 C40 Y1 73.90(9) . . ?
C39 C40 Y1 74.43(9) . . ?
C40 C41 C42 107.97(15) . . ?
C40 C41 Y1 75.76(9) . . ?
C42 C41 Y1 74.14(9) . . ?
C38 C42 C41 108.18(15) . . ?
C38 C42 Y1 74.95(9) . . ?
C41 C42 Y1 75.15(9) . . ?
C47 C43 C44 108.11(15) . . ?
C47 C43 Y1 75.06(9) . . ?
C44 C43 Y1 74.21(9) . . ?
C45 C44 C43 108.31(15) . . ?
C45 C44 Y1 74.54(9) . . ?
C43 C44 Y1 75.22(9) . . ?
C44 C45 C46 107.52(15) . . ?
C44 C45 Y1 74.90(9) . . ?
C46 C45 Y1 74.41(9) . . ?
C47 C46 C45 108.32(15) . . ?
C47 C46 Y1 75.83(9) . . ?
C45 C46 Y1 74.79(9) . . ?
C43 C47 C46 107.73(15) . . ?
C43 C47 Y1 74.58(9) . . ?
C46 C47 Y1 73.61(9) . . ?
O2A Y1A O1 74.5(3) . . ?
O2A Y1A C42A 109.2(6) . . ?
O1 Y1A C42A 77.3(10) . . ?
O2A Y1A C41A 140.7(7) . . ?
O1 Y1A C41A 93.4(10) . . ?
C42A Y1A C41A 31.8(4) . . ?
O2A Y1A C46A 99.4(7) . . ?
O1 Y1A C46A 128.0(9) . . ?
C42A Y1A C46A 146.8(8) . . ?
C41A Y1A C46A 116.7(7) . . ?
O2A Y1A C45A 81.8(7) . . ?
O1 Y1A C45A 98.9(10) . . ?
C42A Y1A C45A 166.5(9) . . ?
C41A Y1A C45A 137.4(7) . . ?
C46A Y1A C45A 30.7(4) . . ?
O2A Y1A C38A 92.3(7) . . ?
O1 Y1A C38A 96.6(10) . . ?
C42A Y1A C38A 30.5(5) . . ?
C41A Y1A C38A 51.4(7) . . ?
C46A Y1A C38A 135.4(10) . . ?
C45A Y1A C38A 161.2(11) . . ?
O2A Y1A C47A 129.6(7) . . ?
O1 Y1A C47A 127.0(5) . . ?
C42A Y1A C47A 119.4(7) . . ?
C41A Y1A C47A 87.8(7) . . ?
C46A Y1A C47A 30.2(4) . . ?
C45A Y1A C47A 52.6(6) . . ?
C38A Y1A C47A 123.4(7) . . ?
O2A Y1A C44A 100.6(7) . . ?
O1 Y1A C44A 82.2(8) . . ?
C42A Y1A C44A 137.3(10) . . ?
C41A Y1A C44A 114.9(8) . . ?
C46A Y1A C44A 47.5(7) . . ?
C45A Y1A C44A 29.5(4) . . ?
C38A Y1A C44A 166.2(9) . . ?
C47A Y1A C44A 50.5(6) . . ?
O2A Y1A C40A 138.7(8) . . ?
O1 Y1A C40A 122.7(10) . . ?
C42A Y1A C40A 50.9(6) . . ?
C41A Y1A C40A 29.5(5) . . ?
C46A Y1A C40A 96.2(8) . . ?
C45A Y1A C40A 125.3(8) . . ?
C38A Y1A C40A 51.5(6) . . ?
C47A Y1A C40A 73.4(6) . . ?
C44A Y1A C40A 117.9(7) . . ?
O2A Y1A C43A 129.4(7) . . ?
O1 Y1A C43A 98.2(3) . . ?
C42A Y1A C43A 118.0(7) . . ?
C41A Y1A C43A 88.8(6) . . ?
C46A Y1A C43A 45.9(6) . . ?
C45A Y1A C43A 49.2(6) . . ?
C38A Y1A C43A 138.2(7) . . ?
C47A Y1A C43A 28.7(4) . . ?
C44A Y1A C43A 29.9(4) . . ?
C40A Y1A C43A 87.9(6) . . ?
O2A Y1A C39A 109.9(8) . . ?
O1 Y1A C39A 123.3(9) . . ?
C42A Y1A C39A 47.1(7) . . ?
C41A Y1A C39A 46.5(7) . . ?
C46A Y1A C39A 107.5(9) . . ?
C45A Y1A C39A 137.7(10) . . ?
C38A Y1A C39A 29.5(4) . . ?
C47A Y1A C39A 94.6(7) . . ?
C44A Y1A C39A 144.2(8) . . ?
C40A Y1A C39A 28.9(4) . . ?
C43A Y1A C39A 115.1(7) . . ?
O2A Si1A O5 118.9(5) . . ?
O2A Si1A O3A 112.2(7) . . ?
O5 Si1A O3A 108.1(6) . . ?
O2A Si1A O4A 111.2(8) . . ?
O5 Si1A O4A 107.6(7) . . ?
O3A Si1A O4A 96.3(14) . . ?
Si1A O2A Y1A 141.6(6) . . ?
C34A O4A Si1A 133(2) . . ?
C30A O3A Si1A 130.0(15) . . ?
O3A C30A C32A 108(2) . . ?
O3A C30A C33A 108.6(19) . . ?
C32A C30A C33A 110.8(19) . . ?
O3A C30A C31A 107.5(18) . . ?
C32A C30A C31A 111.6(19) . . ?
C33A C30A C31A 110.2(19) . . ?
O4A C34A C35A 108.0(19) . . ?
O4A C34A C36A 107.8(19) . . ?
C35A C34A C36A 111.7(19) . . ?
O4A C34A C37A 107.1(19) . . ?
C35A C34A C37A 111(2) . . ?
C36A C34A C37A 110.9(19) . . ?
C42A C38A C39A 100.7(18) . . ?
C42A C38A Y1A 68.1(8) . . ?
C39A C38A Y1A 79.6(8) . . ?
C40A C39A C38A 116.1(18) . . ?
C40A C39A Y1A 73.2(8) . . ?
C38A C39A Y1A 71.0(8) . . ?
C41A C40A C39A 101.8(18) . . ?
C41A C40A Y1A 68.2(8) . . ?
C39A C40A Y1A 77.9(9) . . ?
C40A C41A C42A 110.8(18) . . ?
C40A C41A Y1A 82.3(9) . . ?
C42A C41A Y1A 72.4(8) . . ?
C38A C42A C41A 110.3(18) . . ?
C38A C42A Y1A 81.4(9) . . ?
C41A C42A Y1A 75.7(8) . . ?
C47A C43A C44A 112.7(18) . . ?
C47A C43A Y1A 72.7(8) . . ?
C44A C43A Y1A 73.5(8) . . ?
C45A C44A C43A 108.2(18) . . ?
C45A C44A Y1A 72.7(8) . . ?
C43A C44A Y1A 76.5(7) . . ?
C44A C45A C46A 101.8(18) . . ?
C44A C45A Y1A 77.8(9) . . ?
C46A C45A Y1A 72.6(8) . . ?
C47A C46A C45A 116.9(19) . . ?
C47A C46A Y1A 78.1(9) . . ?
C45A C46A Y1A 76.7(9) . . ?
C43A C47A C46A 100.1(17) . . ?
C43A C47A Y1A 78.6(9) . . ?
C46A C47A Y1A 71.6(8) . . ?
C31B C30B C33B 113.5(12) . . ?
C31B C30B C32B 109.9(8) . . ?
C33B C30B C32B 106.7(12) . . ?
O1 Al1 O5 105.11(5) . . ?
O1 Al1 N2 122.33(5) . . ?
O5 Al1 N2 103.54(5) . . ?
O1 Al1 N1 113.58(5) . . ?
O5 Al1 N1 116.78(5) . . ?
N2 Al1 N1 95.74(5) . . ?
H5' O1 Al1 120(2) . . ?
Si1 O1 Al1 138.49(7) . . ?
H5' O1 Y1A 90(2) . . ?
Al1 O1 Y1A 149.5(2) . . ?
H5 O5 Al1 112.9(13) . . ?
Si1A O5 Al1 121.2(3) . . ?
H5 O5 Y1 112.3(13) . . ?
Al1 O5 Y1 133.32(5) . . ?
C2 N1 C6 117.84(12) . . ?
C2 N1 Al1 122.48(10) . . ?
C6 N1 Al1 119.14(9) . . ?
C4 N2 C18 115.89(11) . . ?
C4 N2 Al1 123.57(10) . . ?
C18 N2 Al1 120.20(9) . . ?
N1 C2 C3 123.73(13) . . ?
N1 C2 C1 121.87(13) . . ?
C3 C2 C1 114.37(13) . . ?
C4 C3 C2 126.86(13) . . ?
N2 C4 C3 122.84(13) . . ?
N2 C4 C5 120.59(13) . . ?
C3 C4 C5 116.54(13) . . ?
C7 C6 C11 121.61(13) . . ?
C7 C6 N1 119.25(13) . . ?
C11 C6 N1 119.14(12) . . ?
C8 C7 C6 117.71(14) . . ?
C8 C7 C15 119.06(14) . . ?
C6 C7 C15 123.18(13) . . ?
C9 C8 C7 121.30(15) . . ?
C8 C9 C10 120.09(15) . . ?
C9 C10 C11 121.52(15) . . ?
C10 C11 C6 117.52(14) . . ?
C10 C11 C12 120.61(14) . . ?
C6 C11 C12 121.82(13) . . ?
C11 C12 C13 113.44(13) . . ?
C11 C12 C14 112.56(12) . . ?
C13 C12 C14 107.61(13) . . ?
C7 C15 C16 112.80(13) . . ?
C7 C15 C17 110.88(14) . . ?
C16 C15 C17 108.85(13) . . ?
C19 C18 C23 121.80(13) . . ?
C19 C18 N2 120.46(13) . . ?
C23 C18 N2 117.70(12) . . ?
C20 C19 C18 118.09(14) . . ?
C20 C19 C27 119.47(13) . . ?
C18 C19 C27 122.44(13) . . ?
C21 C20 C19 121.02(14) . . ?
C22 C21 C20 120.09(14) . . ?
C21 C22 C23 121.16(14) . . ?
C22 C23 C18 117.84(14) . . ?
C22 C23 C24 119.50(13) . . ?
C18 C23 C24 122.58(13) . . ?
C23 C24 C26 110.61(12) . . ?
C23 C24 C25 112.87(13) . . ?
C26 C24 C25 109.94(13) . . ?
C19 C27 C28 110.25(13) . . ?
C19 C27 C29 111.96(13) . . ?
C28 C27 C29 110.37(13) . . ?

_refine_diff_density_max         0.447
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.047

_chemical_properties_physical    ', Moisture-sensitive'
####################################################################### 
# 
# 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_Comp4
_database_code_depnum_ccdc_archive 'CCDC 1537093'
_audit_update_record             
;
2017-03-10 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H128 Al2 N4 O10 Si2 Sm2, 3(C7 H8)'
_chemical_formula_sum            'C105 H152 Al2 N4 O10 Si2 Sm2'
_chemical_formula_weight         2041.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   12.4544(2)
_cell_length_b                   28.3375(4)
_cell_length_c                   28.8714(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.8631(7)
_cell_angle_gamma                90
_cell_volume                     10184.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9707
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      70.19

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             4272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.142
_exptl_absorpt_coefficient_mu    9.413
_shelx_estimated_absorpt_T_min   0.200
_shelx_estimated_absorpt_T_max   0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0650
_exptl_absorpt_correction_T_max  0.1967
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            120819
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.185
_diffrn_reflns_theta_max         68.416
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             18591
_reflns_number_gt                18103
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²+7.6584P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic-phases
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18591
_refine_ls_number_parameters     1380
_refine_ls_number_restraints     1575
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.23000(2) 0.27171(2) 0.41165(2) 0.02237(4) Uani 1 1 d . . . . .
Sm2 Sm 0.42079(2) 0.20362(2) 0.33858(2) 0.02004(4) Uani 1 1 d . . . . .
Al1 Al 0.18207(5) 0.19830(2) 0.50720(2) 0.01761(13) Uani 1 1 d . . . . .
Al2 Al 0.20232(5) 0.38102(2) 0.35282(2) 0.01907(13) Uani 1 1 d . . . . .
Si1 Si 0.23480(5) 0.14722(2) 0.41532(2) 0.01842(12) Uani 1 1 d . . . . .
Si2 Si 0.41905(5) 0.33096(2) 0.34288(2) 0.01970(12) Uani 1 1 d . . . . .
O1 O 0.21009(12) 0.15210(5) 0.46972(5) 0.0206(3) Uani 1 1 d . . . . .
O2 O 0.29371(12) 0.19389(5) 0.39489(5) 0.0208(3) Uani 1 1 d . . . . .
O3 O 0.12555(13) 0.14405(5) 0.38229(5) 0.0224(3) Uani 1 1 d . . . . .
O4 O 0.30945(13) 0.10115(6) 0.40516(5) 0.0242(3) Uani 1 1 d . . . . .
O5 O 0.18661(13) 0.25118(5) 0.47905(5) 0.0213(3) Uani 1 1 d . . . . .
O6 O 0.32916(13) 0.37093(5) 0.33136(5) 0.0222(3) Uani 1 1 d . . . . .
O7 O 0.36654(13) 0.28021(6) 0.35589(5) 0.0218(3) Uani 1 1 d . . . . .
O8 O 0.49362(13) 0.34402(6) 0.38904(5) 0.0228(3) Uani 1 1 d . . . . .
O9 O 0.50003(14) 0.32260(6) 0.30020(6) 0.0277(4) Uani 1 1 d . . . . .
O10 O 0.16868(13) 0.33903(5) 0.39193(5) 0.0227(3) Uani 1 1 d . . . . .
N1 N 0.05157(15) 0.18916(6) 0.53889(6) 0.0190(4) Uani 1 1 d . . . . .
N2 N 0.27055(15) 0.19957(7) 0.56287(7) 0.0206(4) Uani 1 1 d . . . . .
N3 N 0.18235(16) 0.44362(7) 0.37645(7) 0.0221(4) Uani 1 1 d . . . . .
N4 N 0.09391(15) 0.38627(7) 0.30431(6) 0.0214(4) Uani 1 1 d . . . . .
C1 C -0.07329(19) 0.21914(9) 0.59679(8) 0.0261(5) Uani 1 1 d . . . . .
H1A H -0.1079 0.1883 0.5997 0.039 Uiso 1 1 calc R U . . .
H1B H -0.1161 0.2389 0.5753 0.039 Uiso 1 1 calc R U . . .
H1C H -0.0681 0.2344 0.6272 0.039 Uiso 1 1 calc R U . . .
C2 C 0.03788(19) 0.21271(8) 0.57847(8) 0.0210(4) Uani 1 1 d . . . . .
C3 C 0.12389(19) 0.23161(8) 0.60490(8) 0.0231(5) Uani 1 1 d . . . . .
H3A H 0.1063 0.2531 0.6287 0.028 Uiso 1 1 calc R U . . .
C4 C 0.23341(19) 0.22203(8) 0.59975(8) 0.0229(5) Uani 1 1 d . . . . .
C5 C 0.3095(2) 0.23779(10) 0.63833(8) 0.0289(5) Uani 1 1 d . . . . .
H5A H 0.3645 0.2135 0.6439 0.043 Uiso 1 1 calc R U . . .
H5B H 0.2695 0.2427 0.6666 0.043 Uiso 1 1 calc R U . . .
H5C H 0.3441 0.2674 0.6295 0.043 Uiso 1 1 calc R U . . .
C6 C -0.04041(18) 0.16436(8) 0.51896(8) 0.0205(4) Uani 1 1 d . . . . .
C7 C -0.11310(18) 0.18770(8) 0.48883(8) 0.0237(5) Uani 1 1 d . . . . .
C8 C -0.20056(19) 0.16222(9) 0.47055(9) 0.0286(5) Uani 1 1 d . . . . .
H8A H -0.2498 0.1772 0.4495 0.034 Uiso 1 1 calc R U . . .
C9 C -0.2169(2) 0.11577(9) 0.48238(10) 0.0304(5) Uani 1 1 d . . . . .
H9A H -0.2779 0.0993 0.4701 0.036 Uiso 1 1 calc R U . . .
C10 C -0.1443(2) 0.09303(9) 0.51230(9) 0.0283(5) Uani 1 1 d . . . . .
H10A H -0.1563 0.0610 0.5204 0.034 Uiso 1 1 calc R U . . .
C11 C -0.0542(2) 0.11635(8) 0.53064(8) 0.0250(5) Uani 1 1 d . . . . .
C12 C 0.0288(2) 0.09059(9) 0.56115(9) 0.0344(6) Uani 1 1 d . . . . .
H12A H 0.0992 0.1060 0.5550 0.041 Uiso 1 1 calc R U . . .
C13 C 0.0422(2) 0.03957(10) 0.54847(10) 0.0388(6) Uani 1 1 d . . . . .
H13A H 0.1042 0.0264 0.5658 0.058 Uiso 1 1 calc R U . . .
H13B H 0.0540 0.0370 0.5152 0.058 Uiso 1 1 calc R U . . .
H13C H -0.0227 0.0221 0.5561 0.058 Uiso 1 1 calc R U . . .
C14 C 0.0134(4) 0.09617(14) 0.61188(11) 0.0638(11) Uani 1 1 d . . . . .
H14A H 0.0707 0.0794 0.6291 0.096 Uiso 1 1 calc R U . . .
H14B H -0.0564 0.0831 0.6198 0.096 Uiso 1 1 calc R U . . .
H14C H 0.0160 0.1297 0.6200 0.096 Uiso 1 1 calc R U . . .
C15 C -0.09792(19) 0.23905(8) 0.47522(8) 0.0246(5) Uani 1 1 d . . . . .
H15A H -0.0381 0.2524 0.4951 0.030 Uiso 1 1 calc R U . . .
C16 C -0.0656(2) 0.24224(9) 0.42462(9) 0.0316(5) Uani 1 1 d . . . . .
H16A H -0.0025 0.2223 0.4200 0.047 Uiso 1 1 calc R U . . .
H16B H -0.0482 0.2750 0.4171 0.047 Uiso 1 1 calc R U . . .
H16C H -0.1252 0.2314 0.4043 0.047 Uiso 1 1 calc R U . . .
C17 C -0.1986(2) 0.26880(9) 0.48251(10) 0.0302(5) Uani 1 1 d . . . . .
H17A H -0.2187 0.2667 0.5150 0.045 Uiso 1 1 calc R U . . .
H17B H -0.2577 0.2570 0.4625 0.045 Uiso 1 1 calc R U . . .
H17C H -0.1838 0.3018 0.4747 0.045 Uiso 1 1 calc R U . . .
C18 C 0.38134(18) 0.18442(9) 0.56406(8) 0.0234(5) Uani 1 1 d . . . . .
C19 C 0.46054(19) 0.21447(8) 0.54747(8) 0.0254(5) Uani 1 1 d D . . . .
C20 C 0.5656(2) 0.19740(10) 0.54565(9) 0.0301(5) Uani 1 1 d . . . . .
H20A H 0.6201 0.2170 0.5338 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5912(2) 0.15249(10) 0.56089(8) 0.0313(6) Uani 1 1 d . . . . .
H21A H 0.6627 0.1411 0.5588 0.038 Uiso 1 1 calc R U . . .
C22 C 0.5131(2) 0.12407(10) 0.57910(9) 0.0310(5) Uani 1 1 d . . . . .
H22A H 0.5321 0.0936 0.5905 0.037 Uiso 1 1 calc R U . . .
C23 C 0.40655(19) 0.13919(9) 0.58117(8) 0.0284(5) Uani 1 1 d D . . . .
C24 C 0.3237(4) 0.10970(17) 0.6058(2) 0.0334(11) Uani 0.748(14) 1 d D U P A 1
H24A H 0.2512 0.1229 0.5975 0.040 Uiso 0.748(14) 1 calc R U P A 1
C25 C 0.3250(6) 0.05803(17) 0.5898(2) 0.0451(16) Uani 0.748(14) 1 d D U P A 1
H25A H 0.3146 0.0567 0.5560 0.068 Uiso 0.748(14) 1 calc R U P A 1
H25B H 0.2671 0.0407 0.6044 0.068 Uiso 0.748(14) 1 calc R U P A 1
H25C H 0.3943 0.0437 0.5987 0.068 Uiso 0.748(14) 1 calc R U P A 1
C26 C 0.3381(6) 0.11156(19) 0.65855(16) 0.0482(14) Uani 0.748(14) 1 d D U P A 1
H26A H 0.3300 0.1442 0.6691 0.072 Uiso 0.748(14) 1 calc R U P A 1
H26B H 0.4099 0.1000 0.6677 0.072 Uiso 0.748(14) 1 calc R U P A 1
H26C H 0.2838 0.0916 0.6726 0.072 Uiso 0.748(14) 1 calc R U P A 1
C24A C 0.3211(9) 0.1028(3) 0.5929(5) 0.032(3) Uani 0.252(14) 1 d D U P A 2
H24B H 0.2573 0.1078 0.5715 0.039 Uiso 0.252(14) 1 calc R U P A 2
C25A C 0.3608(12) 0.0523(3) 0.5866(5) 0.032(3) Uani 0.252(14) 1 d D U P A 2
H25D H 0.3932 0.0492 0.5563 0.047 Uiso 0.252(14) 1 calc R U P A 2
H25E H 0.3001 0.0304 0.5885 0.047 Uiso 0.252(14) 1 calc R U P A 2
H25F H 0.4145 0.0448 0.6110 0.047 Uiso 0.252(14) 1 calc R U P A 2
C26A C 0.2859(14) 0.1099(4) 0.6428(6) 0.040(3) Uani 0.252(14) 1 d D U P A 2
H26D H 0.2374 0.1371 0.6440 0.060 Uiso 0.252(14) 1 calc R U P A 2
H26E H 0.3492 0.1155 0.6630 0.060 Uiso 0.252(14) 1 calc R U P A 2
H26F H 0.2485 0.0815 0.6531 0.060 Uiso 0.252(14) 1 calc R U P A 2
C27 C 0.4356(2) 0.26484(8) 0.53197(8) 0.0274(5) Uani 1 1 d D . . . .
H27A H 0.3594 0.2721 0.5392 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4483(2) 0.26984(9) 0.47977(8) 0.0287(5) Uani 1 1 d D . . . .
H28A H 0.4080 0.2447 0.4636 0.043 Uiso 1 1 calc R U . . .
H28B H 0.5245 0.2674 0.4726 0.043 Uiso 1 1 calc R U . . .
H28C H 0.4206 0.3006 0.4695 0.043 Uiso 1 1 calc R U . . .
C29 C 0.5087(2) 0.30066(10) 0.55753(10) 0.0376(6) Uani 1 1 d D . . . .
H29A H 0.5015 0.2970 0.5910 0.056 Uiso 1 1 calc DR U . . .
H29B H 0.4876 0.3327 0.5483 0.056 Uiso 1 1 calc R U . . .
H29C H 0.5835 0.2951 0.5495 0.056 Uiso 1 1 calc R U . . .
C30 C 0.04841(19) 0.10759(8) 0.37074(8) 0.0239(5) Uani 1 1 d . . . . .
C31 C -0.0407(2) 0.13157(9) 0.34220(10) 0.0332(6) Uani 1 1 d . . . . .
H31A H -0.0729 0.1566 0.3606 0.050 Uiso 1 1 calc R U . . .
H31B H -0.0958 0.1083 0.3333 0.050 Uiso 1 1 calc R U . . .
H31C H -0.0108 0.1453 0.3143 0.050 Uiso 1 1 calc R U . . .
C32 C 0.0042(2) 0.08723(9) 0.41483(9) 0.0308(5) Uani 1 1 d . . . . .
H32A H -0.0269 0.1126 0.4331 0.046 Uiso 1 1 calc R U . . .
H32B H 0.0624 0.0720 0.4330 0.046 Uiso 1 1 calc R U . . .
H32C H -0.0514 0.0639 0.4069 0.046 Uiso 1 1 calc R U . . .
C33 C 0.1011(2) 0.06932(9) 0.34189(10) 0.0324(6) Uani 1 1 d . . . . .
H33A H 0.1616 0.0555 0.3597 0.049 Uiso 1 1 calc R U . . .
H33B H 0.1272 0.0833 0.3133 0.049 Uiso 1 1 calc R U . . .
H33C H 0.0483 0.0447 0.3341 0.049 Uiso 1 1 calc R U . . .
C34 C 0.3584(2) 0.06469(8) 0.43310(9) 0.0258(5) Uani 1 1 d . . . . .
C35 C 0.4411(2) 0.08616(9) 0.46683(9) 0.0323(5) Uani 1 1 d . . . . .
H35A H 0.4974 0.1017 0.4495 0.048 Uiso 1 1 calc R U . . .
H35B H 0.4731 0.0612 0.4863 0.048 Uiso 1 1 calc R U . . .
H35C H 0.4060 0.1094 0.4864 0.048 Uiso 1 1 calc R U . . .
C36 C 0.4124(2) 0.03183(10) 0.39923(10) 0.0369(6) Uani 1 1 d . . . . .
H36A H 0.4655 0.0495 0.3820 0.055 Uiso 1 1 calc R U . . .
H36B H 0.3581 0.0187 0.3775 0.055 Uiso 1 1 calc R U . . .
H36C H 0.4482 0.0061 0.4164 0.055 Uiso 1 1 calc R U . . .
C37 C 0.2733(2) 0.03784(10) 0.45927(10) 0.0351(6) Uani 1 1 d . . . . .
H37A H 0.2218 0.0235 0.4371 0.053 Uiso 1 1 calc R U . . .
H37B H 0.2354 0.0597 0.4794 0.053 Uiso 1 1 calc R U . . .
H37C H 0.3078 0.0131 0.4782 0.053 Uiso 1 1 calc R U . . .
C38 C 0.0555(2) 0.50231(9) 0.40648(10) 0.0338(6) Uani 1 1 d . . . . .
H38A H 0.1056 0.5280 0.3999 0.051 Uiso 1 1 calc R U . . .
H38B H 0.0626 0.4938 0.4393 0.051 Uiso 1 1 calc R U . . .
H38C H -0.0182 0.5127 0.3993 0.051 Uiso 1 1 calc R U . . .
C39 C 0.0812(2) 0.45999(8) 0.37723(8) 0.0260(5) Uani 1 1 d . . . . .
C40 C -0.00389(19) 0.44023(9) 0.35119(9) 0.0268(5) Uani 1 1 d . . . . .
H40A H -0.0741 0.4493 0.3595 0.032 Uiso 1 1 calc R U . . .
C41 C 0.00289(19) 0.40843(8) 0.31409(8) 0.0245(5) Uani 1 1 d . . . . .
C42 C -0.0981(2) 0.40157(9) 0.28474(9) 0.0304(5) Uani 1 1 d . . . . .
H42A H -0.0791 0.3926 0.2533 0.046 Uiso 1 1 calc R U . . .
H42B H -0.1392 0.4311 0.2837 0.046 Uiso 1 1 calc R U . . .
H42C H -0.1417 0.3766 0.2982 0.046 Uiso 1 1 calc R U . . .
C43 C 0.26577(19) 0.47236(8) 0.39861(8) 0.0241(5) Uani 1 1 d . . . . .
C44 C 0.28744(19) 0.46882(8) 0.44642(8) 0.0252(5) Uani 1 1 d . . . . .
C45 C 0.3655(2) 0.49881(9) 0.46633(9) 0.0286(5) Uani 1 1 d . . . . .
H45A H 0.3815 0.4970 0.4987 0.034 Uiso 1 1 calc R U . . .
C46 C 0.4197(2) 0.53097(9) 0.43988(10) 0.0325(6) Uani 1 1 d . . . . .
H46A H 0.4711 0.5515 0.4542 0.039 Uiso 1 1 calc R U . . .
C47 C 0.3991(2) 0.53325(9) 0.39255(10) 0.0330(6) Uani 1 1 d . . . . .
H47A H 0.4378 0.5551 0.3745 0.040 Uiso 1 1 calc R U . . .
C48 C 0.3225(2) 0.50402(9) 0.37088(8) 0.0295(5) Uani 1 1 d D . . . .
C49 C 0.2938(9) 0.5099(4) 0.3196(2) 0.038(2) Uani 0.54(4) 1 d D U P B 1
H49A H 0.2480 0.4824 0.3099 0.046 Uiso 0.54(4) 1 calc R U P B 1
C50 C 0.3935(12) 0.5094(6) 0.2899(3) 0.041(3) Uani 0.54(4) 1 d D U P B 1
H50A H 0.4373 0.4816 0.2978 0.061 Uiso 0.54(4) 1 calc R U P B 1
H50B H 0.4357 0.5381 0.2959 0.061 Uiso 0.54(4) 1 calc R U P B 1
H50C H 0.3712 0.5082 0.2571 0.061 Uiso 0.54(4) 1 calc R U P B 1
C51 C 0.2286(9) 0.5548(6) 0.3098(4) 0.047(2) Uani 0.54(4) 1 d D U P B 1
H51A H 0.1557 0.5507 0.3209 0.070 Uiso 0.54(4) 1 calc R U P B 1
H51B H 0.2252 0.5608 0.2763 0.070 Uiso 0.54(4) 1 calc R U P B 1
H51C H 0.2631 0.5815 0.3257 0.070 Uiso 0.54(4) 1 calc R U P B 1
C49A C 0.3093(10) 0.5043(5) 0.3183(2) 0.035(2) Uani 0.46(4) 1 d D U P B 2
H49B H 0.2863 0.4719 0.3084 0.042 Uiso 0.46(4) 1 calc R U P B 2
C50A C 0.4142(11) 0.5153(7) 0.2945(4) 0.040(3) Uani 0.46(4) 1 d D U P B 2
H50D H 0.4711 0.4944 0.3067 0.059 Uiso 0.46(4) 1 calc R U P B 2
H50E H 0.4344 0.5482 0.3005 0.059 Uiso 0.46(4) 1 calc R U P B 2
H50F H 0.4044 0.5104 0.2611 0.059 Uiso 0.46(4) 1 calc R U P B 2
C51A C 0.2214(9) 0.5387(7) 0.3019(4) 0.039(2) Uani 0.46(4) 1 d D U P B 2
H51D H 0.1534 0.5301 0.3158 0.058 Uiso 0.46(4) 1 calc R U P B 2
H51E H 0.2131 0.5373 0.2681 0.058 Uiso 0.46(4) 1 calc R U P B 2
H51F H 0.2414 0.5708 0.3113 0.058 Uiso 0.46(4) 1 calc R U P B 2
C52 C 0.2299(2) 0.43362(9) 0.47660(8) 0.0261(5) Uani 1 1 d . . . . .
H52A H 0.1674 0.4208 0.4580 0.031 Uiso 1 1 calc R U . . .
C53 C 0.3037(2) 0.39212(9) 0.48946(9) 0.0310(5) Uani 1 1 d . . . . .
H53A H 0.3319 0.3783 0.4612 0.046 Uiso 1 1 calc R U . . .
H53B H 0.2630 0.3682 0.5060 0.046 Uiso 1 1 calc R U . . .
H53C H 0.3636 0.4033 0.5094 0.046 Uiso 1 1 calc R U . . .
C54 C 0.1859(2) 0.45633(10) 0.52040(9) 0.0354(6) Uani 1 1 d . . . . .
H54A H 0.1403 0.4833 0.5116 0.053 Uiso 1 1 calc R U . . .
H54B H 0.2458 0.4671 0.5405 0.053 Uiso 1 1 calc R U . . .
H54C H 0.1434 0.4331 0.5370 0.053 Uiso 1 1 calc R U . . .
C55 C 0.09618(18) 0.35912(8) 0.26182(8) 0.0225(5) Uani 1 1 d . . . . .
C56 C 0.05513(19) 0.31321(9) 0.26051(8) 0.0239(5) Uani 1 1 d . . . . .
C57 C 0.0579(2) 0.28807(9) 0.21891(9) 0.0298(5) Uani 1 1 d . . . . .
H57A H 0.0300 0.2569 0.2175 0.036 Uiso 1 1 calc R U . . .
C58 C 0.1007(2) 0.30785(10) 0.17976(9) 0.0343(6) Uani 1 1 d . . . . .
H58A H 0.1023 0.2904 0.1517 0.041 Uiso 1 1 calc R U . . .
C59 C 0.1412(2) 0.35327(10) 0.18176(8) 0.0318(6) Uani 1 1 d . . . . .
H59A H 0.1708 0.3666 0.1548 0.038 Uiso 1 1 calc R U . . .
C60 C 0.13996(19) 0.37996(8) 0.22202(8) 0.0278(5) Uani 1 1 d D . . . .
C61 C 0.1908(9) 0.4288(2) 0.2226(3) 0.0321(15) Uani 0.61(4) 1 d D U P C 1
H61A H 0.2332 0.4323 0.2524 0.039 Uiso 0.61(4) 1 calc R U P C 1
C62 C 0.1033(12) 0.46711(19) 0.2212(4) 0.035(2) Uani 0.61(4) 1 d D U P C 1
H62A H 0.0600 0.4645 0.2488 0.053 Uiso 0.61(4) 1 calc R U P C 1
H62B H 0.0571 0.4629 0.1934 0.053 Uiso 0.61(4) 1 calc R U P C 1
H62C H 0.1371 0.4983 0.2205 0.053 Uiso 0.61(4) 1 calc R U P C 1
C63 C 0.2667(7) 0.4369(4) 0.1829(5) 0.034(2) Uani 0.61(4) 1 d D U P C 1
H63A H 0.3238 0.4131 0.1843 0.051 Uiso 0.61(4) 1 calc R U P C 1
H63B H 0.2985 0.4684 0.1857 0.051 Uiso 0.61(4) 1 calc R U P C 1
H63C H 0.2265 0.4343 0.1533 0.051 Uiso 0.61(4) 1 calc R U P C 1
C61A C 0.1680(13) 0.4323(3) 0.2240(5) 0.034(2) Uani 0.39(4) 1 d D U P C 2
H61B H 0.1909 0.4399 0.2567 0.041 Uiso 0.39(4) 1 calc R U P C 2
C62A C 0.0704(16) 0.4632(4) 0.2113(7) 0.041(3) Uani 0.39(4) 1 d D U P C 2
H62D H 0.0161 0.4596 0.2349 0.061 Uiso 0.39(4) 1 calc R U P C 2
H62E H 0.0400 0.4535 0.1811 0.061 Uiso 0.39(4) 1 calc R U P C 2
H62F H 0.0928 0.4963 0.2099 0.061 Uiso 0.39(4) 1 calc R U P C 2
C63A C 0.2608(12) 0.4451(6) 0.1931(8) 0.037(3) Uani 0.39(4) 1 d D U P C 2
H63D H 0.3210 0.4235 0.1993 0.056 Uiso 0.39(4) 1 calc R U P C 2
H63E H 0.2840 0.4775 0.1996 0.056 Uiso 0.39(4) 1 calc R U P C 2
H63F H 0.2371 0.4424 0.1605 0.056 Uiso 0.39(4) 1 calc R U P C 2
C64 C 0.01032(19) 0.28926(8) 0.30294(8) 0.0237(5) Uani 1 1 d . . . . .
H64A H 0.0072 0.3130 0.3285 0.028 Uiso 1 1 calc R U . . .
C65 C 0.0873(2) 0.24976(9) 0.31834(9) 0.0273(5) Uani 1 1 d . . . . .
H65A H 0.1601 0.2626 0.3225 0.041 Uiso 1 1 calc R U . . .
H65B H 0.0870 0.2250 0.2947 0.041 Uiso 1 1 calc R U . . .
H65C H 0.0642 0.2365 0.3477 0.041 Uiso 1 1 calc R U . . .
C66 C -0.1027(2) 0.26943(10) 0.29380(10) 0.0336(6) Uani 1 1 d . . . . .
H66A H -0.1514 0.2951 0.2844 0.050 Uiso 1 1 calc R U . . .
H66B H -0.1282 0.2547 0.3221 0.050 Uiso 1 1 calc R U . . .
H66C H -0.1008 0.2458 0.2691 0.050 Uiso 1 1 calc R U . . .
C67 C 0.57970(19) 0.37729(9) 0.39773(8) 0.0262(5) Uani 1 1 d . . . . .
C68 C 0.5998(2) 0.37774(10) 0.44987(9) 0.0328(6) Uani 1 1 d . . . . .
H68A H 0.5339 0.3871 0.4651 0.049 Uiso 1 1 calc R U . . .
H68B H 0.6572 0.4002 0.4578 0.049 Uiso 1 1 calc R U . . .
H68C H 0.6212 0.3461 0.4604 0.049 Uiso 1 1 calc R U . . .
C69 C 0.5452(2) 0.42607(9) 0.38126(10) 0.0353(6) Uani 1 1 d . . . . .
H69A H 0.4790 0.4352 0.3964 0.053 Uiso 1 1 calc R U . . .
H69B H 0.5322 0.4256 0.3476 0.053 Uiso 1 1 calc R U . . .
H69C H 0.6020 0.4489 0.3891 0.053 Uiso 1 1 calc R U . . .
C70 C 0.6809(2) 0.36107(10) 0.37387(10) 0.0331(6) Uani 1 1 d . . . . .
H70A H 0.6666 0.3595 0.3403 0.050 Uiso 1 1 calc R U . . .
H70B H 0.7019 0.3298 0.3854 0.050 Uiso 1 1 calc R U . . .
H70C H 0.7392 0.3835 0.3805 0.050 Uiso 1 1 calc R U . . .
C71 C 0.5024(2) 0.33800(9) 0.25283(8) 0.0275(5) Uani 1 1 d . . . . .
C72 C 0.3997(2) 0.32312(10) 0.22732(9) 0.0321(5) Uani 1 1 d . . . . .
H72A H 0.3921 0.2888 0.2291 0.048 Uiso 1 1 calc R U . . .
H72B H 0.4024 0.3328 0.1948 0.048 Uiso 1 1 calc R U . . .
H72C H 0.3382 0.3382 0.2416 0.048 Uiso 1 1 calc R U . . .
C73 C 0.5993(2) 0.31341(11) 0.23269(9) 0.0364(6) Uani 1 1 d . . . . .
H73A H 0.5901 0.2791 0.2348 0.055 Uiso 1 1 calc R U . . .
H73B H 0.6646 0.3228 0.2502 0.055 Uiso 1 1 calc R U . . .
H73C H 0.6056 0.3225 0.2001 0.055 Uiso 1 1 calc R U . . .
C74 C 0.5161(2) 0.39120(10) 0.25105(9) 0.0362(6) Uani 1 1 d . . . . .
H74A H 0.4540 0.4065 0.2647 0.054 Uiso 1 1 calc R U . . .
H74B H 0.5214 0.4013 0.2187 0.054 Uiso 1 1 calc R U . . .
H74C H 0.5817 0.4002 0.2685 0.054 Uiso 1 1 calc R U . . .
C75 C 0.4341(2) 0.14430(9) 0.26289(9) 0.0305(5) Uani 1 1 d . . . . .
H75A H 0.4999 0.1280 0.2594 0.037 Uiso 1 1 calc R U . . .
C76 C 0.3463(2) 0.12817(9) 0.28807(9) 0.0290(5) Uani 1 1 d . . . . .
H76A H 0.3427 0.0994 0.3048 0.035 Uiso 1 1 calc R U . . .
C77 C 0.2646(2) 0.16257(9) 0.28393(8) 0.0271(5) Uani 1 1 d . . . . .
H77A H 0.1959 0.1608 0.2972 0.032 Uiso 1 1 calc R U . . .
C78 C 0.3022(2) 0.19996(9) 0.25682(8) 0.0281(5) Uani 1 1 d . . . . .
H78A H 0.2637 0.2278 0.2486 0.034 Uiso 1 1 calc R U . . .
C79 C 0.4078(2) 0.18847(10) 0.24397(9) 0.0306(5) Uani 1 1 d . . . . .
H79A H 0.4529 0.2074 0.2257 0.037 Uiso 1 1 calc R U . . .
C80 C 0.6337(2) 0.17476(10) 0.33529(9) 0.0335(6) Uani 1 1 d . . . . .
H80A H 0.6570 0.1590 0.3084 0.040 Uiso 1 1 calc R U . . .
C81 C 0.6362(2) 0.22351(10) 0.34282(9) 0.0316(6) Uani 1 1 d . . . . .
H81A H 0.6604 0.2466 0.3217 0.038 Uiso 1 1 calc R U . . .
C82 C 0.59657(19) 0.23242(9) 0.38733(9) 0.0266(5) Uani 1 1 d . . . . .
H82A H 0.5900 0.2625 0.4014 0.032 Uiso 1 1 calc R U . . .
C83 C 0.56860(19) 0.18889(9) 0.40708(9) 0.0262(5) Uani 1 1 d . . . . .
H83A H 0.5401 0.1844 0.4369 0.031 Uiso 1 1 calc R U . . .
C84 C 0.5904(2) 0.15297(9) 0.37467(9) 0.0300(5) Uani 1 1 d . . . . .
H84A H 0.5781 0.1201 0.3786 0.036 Uiso 1 1 calc R U . . .
C85 C 0.8939(5) 0.36815(18) 0.55746(18) 0.0427(12) Uani 0.678(17) 1 d D U P D 1
C86 C 0.9828(4) 0.34184(16) 0.5457(2) 0.0360(11) Uani 0.678(17) 1 d D U P D 1
H86 H 1.0154 0.3209 0.5676 0.043 Uiso 0.678(17) 1 calc R U P D 1
C87 C 1.0240(4) 0.3461(2) 0.5019(3) 0.0315(13) Uani 0.678(17) 1 d D U P D 1
H87 H 1.0851 0.3281 0.4940 0.038 Uiso 0.678(17) 1 calc R U P D 1
C88 C 0.9769(5) 0.3761(3) 0.4699(2) 0.0346(13) Uani 0.678(17) 1 d D U P D 1
H88 H 1.0034 0.3779 0.4395 0.042 Uiso 0.678(17) 1 calc R U P D 1
C89 C 0.8911(6) 0.4038(3) 0.4822(2) 0.0381(12) Uani 0.678(17) 1 d D U P D 1
H89 H 0.8607 0.4257 0.4606 0.046 Uiso 0.678(17) 1 calc R U P D 1
C90 C 0.8493(5) 0.3997(2) 0.5258(2) 0.0409(12) Uani 0.678(17) 1 d D U P D 1
H90 H 0.7899 0.4186 0.5340 0.049 Uiso 0.678(17) 1 calc R U P D 1
C91 C 0.8409(8) 0.3603(4) 0.6046(2) 0.062(2) Uani 0.678(17) 1 d D U P D 1
H91A H 0.7822 0.3829 0.6080 0.093 Uiso 0.678(17) 1 calc R U P D 1
H91B H 0.8946 0.3649 0.6298 0.093 Uiso 0.678(17) 1 calc R U P D 1
H91C H 0.8125 0.3281 0.6060 0.093 Uiso 0.678(17) 1 calc R U P D 1
C85A C 0.8826(6) 0.3696(2) 0.5586(3) 0.0375(19) Uani 0.322(17) 1 d D U P D 2
C86A C 0.9721(5) 0.3408(2) 0.5553(3) 0.040(2) Uani 0.322(17) 1 d D U P D 2
H86A H 0.9943 0.3217 0.5809 0.048 Uiso 0.322(17) 1 calc R U P D 2
C87A C 1.0287(6) 0.3396(2) 0.5152(4) 0.037(2) Uani 0.322(17) 1 d D U P D 2
H87A H 1.0899 0.3197 0.5133 0.044 Uiso 0.322(17) 1 calc R U P D 2
C88A C 0.9972(9) 0.3670(4) 0.4779(4) 0.033(2) Uani 0.322(17) 1 d D U P D 2
H88A H 1.0365 0.3662 0.4502 0.040 Uiso 0.322(17) 1 calc R U P D 2
C89A C 0.9084(10) 0.3958(4) 0.4807(4) 0.034(2) Uani 0.322(17) 1 d D U P D 2
H89A H 0.8866 0.4148 0.4550 0.041 Uiso 0.322(17) 1 calc R U P D 2
C90A C 0.8511(8) 0.3972(4) 0.5209(4) 0.038(2) Uani 0.322(17) 1 d D U P D 2
H90A H 0.7900 0.4171 0.5227 0.046 Uiso 0.322(17) 1 calc R U P D 2
C91A C 0.8207(10) 0.3705(4) 0.6033(4) 0.044(3) Uani 0.322(17) 1 d D U P D 2
H91D H 0.8546 0.3489 0.6259 0.067 Uiso 0.322(17) 1 calc R U P D 2
H91E H 0.8214 0.4026 0.6160 0.067 Uiso 0.322(17) 1 calc R U P D 2
H91F H 0.7463 0.3606 0.5968 0.067 Uiso 0.322(17) 1 calc R U P D 2
C92 C 0.6188(4) 0.64374(15) 0.31614(14) 0.0588(11) Uani 0.893(8) 1 d D U P E 1
C93 C 0.6920(4) 0.65698(15) 0.28320(13) 0.0557(11) Uani 0.893(8) 1 d D U P E 1
H93 H 0.6676 0.6645 0.2526 0.067 Uiso 0.893(8) 1 calc R U P E 1
C94 C 0.7997(4) 0.65914(18) 0.29501(13) 0.0652(13) Uani 0.893(8) 1 d D U P E 1
H94 H 0.8494 0.6684 0.2724 0.078 Uiso 0.893(8) 1 calc R U P E 1
C95 C 0.8365(4) 0.64811(19) 0.33914(14) 0.0707(13) Uani 0.893(8) 1 d D U P E 1
H95 H 0.9110 0.6499 0.3471 0.085 Uiso 0.893(8) 1 calc R U P E 1
C96 C 0.7642(4) 0.63436(18) 0.37165(14) 0.0686(13) Uani 0.893(8) 1 d D U P E 1
H96 H 0.7890 0.6263 0.4021 0.082 Uiso 0.893(8) 1 calc R U P E 1
C97 C 0.6561(4) 0.63227(19) 0.36018(14) 0.0635(11) Uani 0.893(8) 1 d D U P E 1
H97 H 0.6068 0.6228 0.3828 0.076 Uiso 0.893(8) 1 calc R U P E 1
C98 C 0.4993(4) 0.64311(19) 0.3034(2) 0.0845(18) Uani 0.893(8) 1 d D U P E 1
H98A H 0.4583 0.6387 0.3315 0.127 Uiso 0.893(8) 1 calc R U P E 1
H98B H 0.4839 0.6171 0.2818 0.127 Uiso 0.893(8) 1 calc R U P E 1
H98C H 0.4789 0.6731 0.2887 0.127 Uiso 0.893(8) 1 calc R U P E 1
C92A C 0.574(2) 0.6428(15) 0.3269(10) 0.062(3) Uani 0.107(8) 1 d D U P E 2
C93A C 0.639(3) 0.6528(15) 0.2900(8) 0.064(3) Uani 0.107(8) 1 d D U P E 2
H93A H 0.6089 0.6675 0.2630 0.077 Uiso 0.107(8) 1 calc R U P E 2
C94A C 0.747(3) 0.6414(15) 0.2927(9) 0.065(2) Uani 0.107(8) 1 d D U P E 2
H94A H 0.7885 0.6431 0.2658 0.078 Uiso 0.107(8) 1 calc R U P E 2
C95A C 0.793(2) 0.6276(15) 0.3345(10) 0.070(2) Uani 0.107(8) 1 d D U P E 2
H95A H 0.8695 0.6258 0.3383 0.084 Uiso 0.107(8) 1 calc R U P E 2
C96A C 0.729(2) 0.6163(15) 0.3709(9) 0.070(3) Uani 0.107(8) 1 d D U P E 2
H96A H 0.7581 0.6004 0.3974 0.084 Uiso 0.107(8) 1 calc R U P E 2
C97A C 0.621(2) 0.6284(18) 0.3686(9) 0.066(3) Uani 0.107(8) 1 d D U P E 2
H97A H 0.5798 0.6269 0.3956 0.079 Uiso 0.107(8) 1 calc R U P E 2
C98A C 0.453(2) 0.6524(16) 0.3232(14) 0.072(6) Uani 0.107(8) 1 d D U P E 2
H98D H 0.4307 0.6555 0.2905 0.108 Uiso 0.107(8) 1 calc R U P E 2
H98E H 0.4370 0.6818 0.3395 0.108 Uiso 0.107(8) 1 calc R U P E 2
H98F H 0.4144 0.6262 0.3371 0.108 Uiso 0.107(8) 1 calc R U P E 2
C99 C 0.7529(3) 0.52107(11) 0.26756(15) 0.0561(9) Uani 1 1 d . . . . .
C100 C 0.6767(3) 0.51037(12) 0.23254(15) 0.0581(9) Uani 1 1 d . . . . .
H100 H 0.6088 0.4980 0.2405 0.070 Uiso 1 1 calc R U . . .
C101 C 0.6986(3) 0.51757(13) 0.18632(15) 0.0604(9) Uani 1 1 d . . . . .
H101 H 0.6458 0.5102 0.1630 0.072 Uiso 1 1 calc R U . . .
C102 C 0.7963(3) 0.53535(12) 0.17399(15) 0.0612(10) Uani 1 1 d . . . . .
H102 H 0.8112 0.5406 0.1424 0.073 Uiso 1 1 calc R U . . .
C103 C 0.8724(3) 0.54538(13) 0.20844(16) 0.0631(10) Uani 1 1 d . . . . .
H103 H 0.9405 0.5573 0.2003 0.076 Uiso 1 1 calc R U . . .
C104 C 0.8507(3) 0.53832(12) 0.25478(16) 0.0602(9) Uani 1 1 d . . . . .
H104 H 0.9042 0.5455 0.2779 0.072 Uiso 1 1 calc R U . . .
C105 C 0.7287(4) 0.51359(15) 0.31740(16) 0.0707(11) Uani 1 1 d . . . . .
H10D H 0.7893 0.5247 0.3370 0.106 Uiso 1 1 calc R U . . .
H10B H 0.7170 0.4799 0.3230 0.106 Uiso 1 1 calc R U . . .
H10C H 0.6639 0.5313 0.3249 0.106 Uiso 1 1 calc R U . . .


_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 O5 2.1177(15) . ?
Sm1 O10 2.1255(15) . ?
Sm1 O7 2.3916(16) . ?
Sm1 O2 2.3983(16) . ?
Sm1 Al1 3.5215(6) . ?
Sm1 Al2 3.5440(6) . ?
Sm1 Sm2 3.76118(17) . ?
Sm2 O2 2.3217(16) . ?
Sm2 O7 2.3322(16) . ?
Sm2 C83 2.690(2) . ?
Sm2 C82 2.691(2) . ?
Sm2 C77 2.725(2) . ?
Sm2 C84 2.732(2) . ?
Sm2 C76 2.733(2) . ?
Sm2 C81 2.741(3) . ?
Sm2 C78 2.746(2) . ?
Sm2 C79 2.764(2) . ?
Sm2 C75 2.766(2) . ?
Sm2 C80 2.779(3) . ?
Al1 O5 1.7066(16) . ?
Al1 O1 1.7410(16) . ?
Al1 N1 1.909(2) . ?
Al1 N2 1.919(2) . ?
Al2 O10 1.7022(16) . ?
Al2 O6 1.7393(17) . ?
Al2 N4 1.919(2) . ?
Al2 N3 1.920(2) . ?
Si1 O1 1.6164(16) . ?
Si1 O2 1.6320(16) . ?
Si1 O4 1.6349(16) . ?
Si1 O3 1.6384(16) . ?
Si2 O6 1.6194(16) . ?
Si2 O7 1.6286(17) . ?
Si2 O9 1.6347(17) . ?
Si2 O8 1.6417(16) . ?
O3 C30 1.443(3) . ?
O4 C34 1.434(3) . ?
O8 C67 1.443(3) . ?
O9 C71 1.437(3) . ?
N1 C2 1.339(3) . ?
N1 C6 1.447(3) . ?
N2 C4 1.336(3) . ?
N2 C18 1.444(3) . ?
N3 C39 1.344(3) . ?
N3 C43 1.452(3) . ?
N4 C41 1.334(3) . ?
N4 C55 1.449(3) . ?
C1 C2 1.509(3) . ?
C2 C3 1.401(3) . ?
C3 C4 1.403(3) . ?
C4 C5 1.507(3) . ?
C6 C7 1.401(3) . ?
C6 C11 1.413(3) . ?
C7 C8 1.396(3) . ?
C7 C15 1.520(3) . ?
C8 C9 1.377(4) . ?
C9 C10 1.389(4) . ?
C10 C11 1.392(4) . ?
C11 C12 1.523(4) . ?
C12 C14 1.492(4) . ?
C12 C13 1.502(4) . ?
C15 C16 1.531(3) . ?
C15 C17 1.531(3) . ?
C18 C19 1.399(3) . ?
C18 C23 1.405(3) . ?
C19 C20 1.397(4) . ?
C19 C27 1.525(3) . ?
C20 C21 1.381(4) . ?
C21 C22 1.380(4) . ?
C22 C23 1.398(4) . ?
C23 C24 1.522(4) . ?
C23 C24A 1.527(7) . ?
C24 C26 1.528(5) . ?
C24 C25 1.536(5) . ?
C24A C25A 1.527(8) . ?
C24A C26A 1.533(8) . ?
C27 C28 1.527(3) . ?
C27 C29 1.536(3) . ?
C30 C32 1.517(3) . ?
C30 C31 1.521(3) . ?
C30 C33 1.528(3) . ?
C34 C35 1.521(3) . ?
C34 C36 1.523(3) . ?
C34 C37 1.525(4) . ?
C38 C39 1.507(3) . ?
C39 C40 1.396(4) . ?
C40 C41 1.404(3) . ?
C41 C42 1.506(3) . ?
C43 C44 1.401(3) . ?
C43 C48 1.407(3) . ?
C44 C45 1.401(3) . ?
C44 C52 1.520(3) . ?
C45 C46 1.379(4) . ?
C46 C47 1.383(4) . ?
C47 C48 1.397(4) . ?
C48 C49 1.520(6) . ?
C48 C49A 1.521(6) . ?
C49 C51 1.530(7) . ?
C49 C50 1.531(6) . ?
C49A C50A 1.528(7) . ?
C49A C51A 1.530(7) . ?
C52 C53 1.532(3) . ?
C52 C54 1.536(3) . ?
C55 C56 1.398(3) . ?
C55 C60 1.417(3) . ?
C56 C57 1.398(3) . ?
C56 C64 1.522(3) . ?
C57 C58 1.384(4) . ?
C58 C59 1.383(4) . ?
C59 C60 1.387(4) . ?
C60 C61 1.523(5) . ?
C60 C61A 1.525(7) . ?
C61 C63 1.526(6) . ?
C61 C62 1.537(6) . ?
C61A C63A 1.527(7) . ?
C61A C62A 1.532(7) . ?
C64 C66 1.530(3) . ?
C64 C65 1.531(3) . ?
C67 C68 1.518(3) . ?
C67 C69 1.520(4) . ?
C67 C70 1.527(4) . ?
C71 C72 1.515(4) . ?
C71 C74 1.518(4) . ?
C71 C73 1.525(4) . ?
C75 C79 1.400(4) . ?
C75 C76 1.409(4) . ?
C76 C77 1.411(4) . ?
C77 C78 1.406(4) . ?
C78 C79 1.416(4) . ?
C80 C81 1.399(4) . ?
C80 C84 1.416(4) . ?
C81 C82 1.414(4) . ?
C82 C83 1.407(4) . ?
C83 C84 1.415(4) . ?
C85 C90 1.382(5) . ?
C85 C86 1.386(4) . ?
C85 C91 1.5488(10) . ?
C86 C87 1.383(5) . ?
C87 C88 1.374(5) . ?
C88 C89 1.380(5) . ?
C89 C90 1.383(5) . ?
C85A C90A 1.386(6) . ?
C85A C86A 1.387(5) . ?
C85A C91A 1.525(6) . ?
C86A C87A 1.376(6) . ?
C87A C88A 1.377(6) . ?
C88A C89A 1.379(6) . ?
C89A C90A 1.383(6) . ?
C92 C97 1.379(4) . ?
C92 C93 1.390(4) . ?
C92 C98 1.521(5) . ?
C93 C94 1.375(5) . ?
C94 C95 1.376(4) . ?
C95 C96 1.378(5) . ?
C96 C97 1.377(5) . ?
C92A C97A 1.382(6) . ?
C92A C93A 1.384(6) . ?
C92A C98A 1.535(7) . ?
C93A C94A 1.382(6) . ?
C94A C95A 1.382(7) . ?
C95A C96A 1.382(7) . ?
C96A C97A 1.381(7) . ?
C99 C104 1.374(5) . ?
C99 C100 1.398(6) . ?
C99 C105 1.495(6) . ?
C100 C101 1.386(6) . ?
C101 C102 1.374(6) . ?
C102 C103 1.381(6) . ?
C103 C104 1.388(6) . ?

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
O5 Sm1 O10 113.11(6) . . ?
O5 Sm1 O7 148.69(6) . . ?
O10 Sm1 O7 89.22(6) . . ?
O5 Sm1 O2 91.65(6) . . ?
O10 Sm1 O2 152.81(6) . . ?
O7 Sm1 O2 73.12(5) . . ?
O5 Sm1 Al1 20.47(4) . . ?
O10 Sm1 Al1 132.18(4) . . ?
O7 Sm1 Al1 136.81(4) . . ?
O2 Sm1 Al1 71.37(4) . . ?
O5 Sm1 Al2 131.05(4) . . ?
O10 Sm1 Al2 19.74(4) . . ?
O7 Sm1 Al2 69.48(4) . . ?
O2 Sm1 Al2 137.27(4) . . ?
Al1 Sm1 Al2 151.099(15) . . ?
O5 Sm1 Sm2 124.00(4) . . ?
O10 Sm1 Sm2 122.56(4) . . ?
O7 Sm1 Sm2 36.69(4) . . ?
O2 Sm1 Sm2 36.47(4) . . ?
Al1 Sm1 Sm2 105.222(11) . . ?
Al2 Sm1 Sm2 103.469(11) . . ?
O2 Sm2 O7 75.62(6) . . ?
O2 Sm2 C83 86.14(7) . . ?
O7 Sm2 C83 100.54(7) . . ?
O2 Sm2 C82 103.38(7) . . ?
O7 Sm2 C82 80.91(6) . . ?
C83 Sm2 C82 30.33(8) . . ?
O2 Sm2 C77 82.23(7) . . ?
O7 Sm2 C77 108.37(7) . . ?
C83 Sm2 C77 144.87(8) . . ?
C82 Sm2 C77 170.27(7) . . ?
O2 Sm2 C84 101.93(7) . . ?
O7 Sm2 C84 129.27(7) . . ?
C83 Sm2 C84 30.24(8) . . ?
C82 Sm2 C84 49.76(7) . . ?
C77 Sm2 C84 121.66(8) . . ?
O2 Sm2 C76 93.06(7) . . ?
O7 Sm2 C76 138.30(7) . . ?
C83 Sm2 C76 118.89(8) . . ?
C82 Sm2 C76 140.59(8) . . ?
C77 Sm2 C76 29.96(8) . . ?
C84 Sm2 C76 92.14(8) . . ?
O2 Sm2 C81 132.98(7) . . ?
O7 Sm2 C81 95.11(7) . . ?
C83 Sm2 C81 49.72(8) . . ?
C82 Sm2 C81 30.17(8) . . ?
C77 Sm2 C81 142.46(8) . . ?
C84 Sm2 C81 49.26(8) . . ?
C76 Sm2 C81 119.97(8) . . ?
O2 Sm2 C78 103.75(7) . . ?
O7 Sm2 C78 93.90(7) . . ?
C83 Sm2 C78 164.22(8) . . ?
C82 Sm2 C78 150.11(8) . . ?
C77 Sm2 C78 29.79(8) . . ?
C84 Sm2 C78 134.08(8) . . ?
C76 Sm2 C78 49.30(8) . . ?
C81 Sm2 C78 123.01(8) . . ?
O2 Sm2 C79 130.84(7) . . ?
O7 Sm2 C79 110.38(7) . . ?
C83 Sm2 C79 135.97(8) . . ?
C82 Sm2 C79 125.77(8) . . ?
C77 Sm2 C79 48.99(8) . . ?
C84 Sm2 C79 108.36(8) . . ?
C76 Sm2 C79 48.96(8) . . ?
C81 Sm2 C79 95.85(8) . . ?
C78 Sm2 C79 29.77(8) . . ?
O2 Sm2 C75 122.73(7) . . ?
O7 Sm2 C75 139.46(7) . . ?
C83 Sm2 C75 115.43(8) . . ?
C82 Sm2 C75 121.94(8) . . ?
C77 Sm2 C75 48.93(8) . . ?
C84 Sm2 C75 85.22(8) . . ?
C76 Sm2 C75 29.67(8) . . ?
C81 Sm2 C75 94.40(8) . . ?
C78 Sm2 C75 48.86(8) . . ?
C79 Sm2 C75 29.33(8) . . ?
O2 Sm2 C80 131.44(7) . . ?
O7 Sm2 C80 124.37(7) . . ?
C83 Sm2 C80 49.36(8) . . ?
C82 Sm2 C80 49.17(8) . . ?
C77 Sm2 C80 121.22(8) . . ?
C84 Sm2 C80 29.76(8) . . ?
C76 Sm2 C80 93.40(8) . . ?
C81 Sm2 C80 29.34(9) . . ?
C78 Sm2 C80 116.53(8) . . ?
C79 Sm2 C80 86.90(8) . . ?
C75 Sm2 C80 73.30(8) . . ?
O5 Al1 O1 110.73(8) . . ?
O5 Al1 N1 112.92(8) . . ?
O1 Al1 N1 112.77(8) . . ?
O5 Al1 N2 110.81(8) . . ?
O1 Al1 N2 114.42(8) . . ?
N1 Al1 N2 94.34(8) . . ?
O5 Al1 Sm1 25.72(5) . . ?
O1 Al1 Sm1 85.12(5) . . ?
N1 Al1 Sm1 128.64(6) . . ?
N2 Al1 Sm1 122.52(6) . . ?
O10 Al2 O6 111.56(8) . . ?
O10 Al2 N4 110.84(9) . . ?
O6 Al2 N4 112.23(8) . . ?
O10 Al2 N3 111.88(8) . . ?
O6 Al2 N3 114.10(9) . . ?
N4 Al2 N3 95.25(8) . . ?
O10 Al2 Sm1 24.94(5) . . ?
O6 Al2 Sm1 87.23(6) . . ?
N4 Al2 Sm1 118.20(6) . . ?
N3 Al2 Sm1 130.47(6) . . ?
O1 Si1 O2 112.59(8) . . ?
O1 Si1 O4 111.71(8) . . ?
O2 Si1 O4 108.50(9) . . ?
O1 Si1 O3 112.92(9) . . ?
O2 Si1 O3 102.05(8) . . ?
O4 Si1 O3 108.55(9) . . ?
O6 Si2 O7 112.63(9) . . ?
O6 Si2 O9 112.69(9) . . ?
O7 Si2 O9 107.95(9) . . ?
O6 Si2 O8 112.22(9) . . ?
O7 Si2 O8 103.45(8) . . ?
O9 Si2 O8 107.33(9) . . ?
Si1 O1 Al1 135.77(10) . . ?
Si1 O2 Sm2 132.37(9) . . ?
Si1 O2 Sm1 121.10(8) . . ?
Sm2 O2 Sm1 105.65(6) . . ?
C30 O3 Si1 135.08(15) . . ?
C34 O4 Si1 135.06(15) . . ?
Al1 O5 Sm1 133.80(9) . . ?
Si2 O6 Al2 132.19(10) . . ?
Si2 O7 Sm2 130.62(9) . . ?
Si2 O7 Sm1 122.95(9) . . ?
Sm2 O7 Sm1 105.53(6) . . ?
C67 O8 Si2 133.30(15) . . ?
C71 O9 Si2 134.88(15) . . ?
Al2 O10 Sm1 135.32(9) . . ?
C2 N1 C6 117.39(19) . . ?
C2 N1 Al1 118.41(16) . . ?
C6 N1 Al1 123.41(14) . . ?
C4 N2 C18 118.55(19) . . ?
C4 N2 Al1 118.17(16) . . ?
C18 N2 Al1 122.43(15) . . ?
C39 N3 C43 117.19(19) . . ?
C39 N3 Al2 117.22(16) . . ?
C43 N3 Al2 125.15(15) . . ?
C41 N4 C55 117.98(19) . . ?
C41 N4 Al2 117.67(16) . . ?
C55 N4 Al2 122.96(15) . . ?
N1 C2 C3 122.6(2) . . ?
N1 C2 C1 120.2(2) . . ?
C3 C2 C1 117.2(2) . . ?
C2 C3 C4 126.7(2) . . ?
N2 C4 C3 122.6(2) . . ?
N2 C4 C5 120.3(2) . . ?
C3 C4 C5 117.1(2) . . ?
C7 C6 C11 121.5(2) . . ?
C7 C6 N1 120.3(2) . . ?
C11 C6 N1 118.2(2) . . ?
C8 C7 C6 118.1(2) . . ?
C8 C7 C15 120.0(2) . . ?
C6 C7 C15 121.9(2) . . ?
C9 C8 C7 121.4(2) . . ?
C8 C9 C10 119.9(2) . . ?
C9 C10 C11 121.1(2) . . ?
C10 C11 C6 117.9(2) . . ?
C10 C11 C12 121.1(2) . . ?
C6 C11 C12 120.9(2) . . ?
C14 C12 C13 111.1(2) . . ?
C14 C12 C11 114.3(3) . . ?
C13 C12 C11 113.5(2) . . ?
C7 C15 C16 110.0(2) . . ?
C7 C15 C17 112.5(2) . . ?
C16 C15 C17 109.9(2) . . ?
C19 C18 C23 121.6(2) . . ?
C19 C18 N2 119.6(2) . . ?
C23 C18 N2 118.8(2) . . ?
C20 C19 C18 118.3(2) . . ?
C20 C19 C27 119.7(2) . . ?
C18 C19 C27 122.1(2) . . ?
C21 C20 C19 121.0(2) . . ?
C22 C21 C20 120.0(2) . . ?
C21 C22 C23 121.3(2) . . ?
C22 C23 C18 117.8(2) . . ?
C22 C23 C24 120.7(3) . . ?
C18 C23 C24 121.2(3) . . ?
C22 C23 C24A 118.2(5) . . ?
C18 C23 C24A 123.0(5) . . ?
C23 C24 C26 112.8(4) . . ?
C23 C24 C25 111.6(4) . . ?
C26 C24 C25 109.4(4) . . ?
C25A C24A C23 112.1(7) . . ?
C25A C24A C26A 109.7(7) . . ?
C23 C24A C26A 110.0(7) . . ?
C19 C27 C28 110.5(2) . . ?
C19 C27 C29 111.5(2) . . ?
C28 C27 C29 109.5(2) . . ?
O3 C30 C32 109.59(19) . . ?
O3 C30 C31 105.91(18) . . ?
C32 C30 C31 110.3(2) . . ?
O3 C30 C33 109.85(19) . . ?
C32 C30 C33 111.2(2) . . ?
C31 C30 C33 109.9(2) . . ?
O4 C34 C35 109.79(19) . . ?
O4 C34 C36 105.5(2) . . ?
C35 C34 C36 110.6(2) . . ?
O4 C34 C37 110.4(2) . . ?
C35 C34 C37 110.5(2) . . ?
C36 C34 C37 110.0(2) . . ?
N3 C39 C40 123.2(2) . . ?
N3 C39 C38 120.0(2) . . ?
C40 C39 C38 116.8(2) . . ?
C39 C40 C41 127.2(2) . . ?
N4 C41 C40 122.4(2) . . ?
N4 C41 C42 121.3(2) . . ?
C40 C41 C42 116.2(2) . . ?
C44 C43 C48 121.5(2) . . ?
C44 C43 N3 120.4(2) . . ?
C48 C43 N3 118.2(2) . . ?
C45 C44 C43 118.0(2) . . ?
C45 C44 C52 119.8(2) . . ?
C43 C44 C52 122.2(2) . . ?
C46 C45 C44 121.3(2) . . ?
C45 C46 C47 120.0(2) . . ?
C46 C47 C48 121.1(2) . . ?
C47 C48 C43 118.1(2) . . ?
C47 C48 C49 120.4(5) . . ?
C43 C48 C49 121.2(5) . . ?
C47 C48 C49A 119.6(5) . . ?
C43 C48 C49A 122.1(5) . . ?
C48 C49 C51 112.3(6) . . ?
C48 C49 C50 112.0(5) . . ?
C51 C49 C50 109.8(5) . . ?
C48 C49A C50A 112.6(6) . . ?
C48 C49A C51A 111.4(6) . . ?
C50A C49A C51A 110.1(6) . . ?
C44 C52 C53 110.6(2) . . ?
C44 C52 C54 112.6(2) . . ?
C53 C52 C54 110.5(2) . . ?
C56 C55 C60 121.1(2) . . ?
C56 C55 N4 120.0(2) . . ?
C60 C55 N4 118.9(2) . . ?
C55 C56 C57 118.6(2) . . ?
C55 C56 C64 122.4(2) . . ?
C57 C56 C64 118.9(2) . . ?
C58 C57 C56 121.1(2) . . ?
C59 C58 C57 119.5(2) . . ?
C58 C59 C60 121.9(2) . . ?
C59 C60 C55 117.9(2) . . ?
C59 C60 C61 119.3(4) . . ?
C55 C60 C61 122.7(4) . . ?
C59 C60 C61A 123.6(6) . . ?
C55 C60 C61A 117.9(6) . . ?
C60 C61 C63 113.2(5) . . ?
C60 C61 C62 110.3(5) . . ?
C63 C61 C62 109.3(5) . . ?
C60 C61A C63A 112.6(6) . . ?
C60 C61A C62A 111.6(6) . . ?
C63A C61A C62A 109.5(6) . . ?
C56 C64 C66 112.6(2) . . ?
C56 C64 C65 108.49(19) . . ?
C66 C64 C65 110.2(2) . . ?
O8 C67 C68 105.99(19) . . ?
O8 C67 C69 109.8(2) . . ?
C68 C67 C69 109.8(2) . . ?
O8 C67 C70 110.1(2) . . ?
C68 C67 C70 109.8(2) . . ?
C69 C67 C70 111.2(2) . . ?
O9 C71 C72 109.6(2) . . ?
O9 C71 C74 109.8(2) . . ?
C72 C71 C74 110.7(2) . . ?
O9 C71 C73 105.4(2) . . ?
C72 C71 C73 110.7(2) . . ?
C74 C71 C73 110.4(2) . . ?
C79 C75 C76 108.4(2) . . ?
C79 C75 Sm2 75.27(14) . . ?
C76 C75 Sm2 73.87(14) . . ?
C75 C76 C77 107.5(2) . . ?
C75 C76 Sm2 76.45(14) . . ?
C77 C76 Sm2 74.70(14) . . ?
C78 C77 C76 108.4(2) . . ?
C78 C77 Sm2 75.91(14) . . ?
C76 C77 Sm2 75.34(14) . . ?
C77 C78 C79 107.5(2) . . ?
C77 C78 Sm2 74.30(14) . . ?
C79 C78 Sm2 75.86(14) . . ?
C75 C79 C78 108.1(2) . . ?
C75 C79 Sm2 75.40(14) . . ?
C78 C79 Sm2 74.37(14) . . ?
C81 C80 C84 108.2(2) . . ?
C81 C80 Sm2 73.79(14) . . ?
C84 C80 Sm2 73.26(14) . . ?
C80 C81 C82 108.1(2) . . ?
C80 C81 Sm2 76.87(15) . . ?
C82 C81 Sm2 72.96(14) . . ?
C83 C82 C81 108.1(2) . . ?
C83 C82 Sm2 74.82(14) . . ?
C81 C82 Sm2 76.87(14) . . ?
C82 C83 C84 107.9(2) . . ?
C82 C83 Sm2 74.85(14) . . ?
C84 C83 Sm2 76.51(14) . . ?
C83 C84 C80 107.7(2) . . ?
C83 C84 Sm2 73.25(13) . . ?
C80 C84 Sm2 76.98(15) . . ?
C90 C85 C86 119.5(3) . . ?
C90 C85 C91 120.0(4) . . ?
C86 C85 C91 120.4(4) . . ?
C87 C86 C85 120.0(3) . . ?
C88 C87 C86 120.3(3) . . ?
C87 C88 C89 119.7(4) . . ?
C88 C89 C90 120.3(4) . . ?
C85 C90 C89 120.0(4) . . ?
C90A C85A C86A 119.1(4) . . ?
C90A C85A C91A 121.1(5) . . ?
C86A C85A C91A 119.8(5) . . ?
C87A C86A C85A 120.4(5) . . ?
C86A C87A C88A 120.3(5) . . ?
C87A C88A C89A 119.7(5) . . ?
C88A C89A C90A 120.3(5) . . ?
C89A C90A C85A 120.1(5) . . ?
C97 C92 C93 119.0(3) . . ?
C97 C92 C98 121.2(4) . . ?
C93 C92 C98 119.7(3) . . ?
C94 C93 C92 119.9(3) . . ?
C93 C94 C95 120.8(4) . . ?
C94 C95 C96 119.3(4) . . ?
C97 C96 C95 120.2(3) . . ?
C96 C97 C92 120.6(3) . . ?
C97A C92A C93A 119.5(6) . . ?
C97A C92A C98A 120.1(6) . . ?
C93A C92A C98A 120.2(6) . . ?
C94A C93A C92A 119.8(6) . . ?
C93A C94A C95A 119.8(6) . . ?
C96A C95A C94A 119.4(7) . . ?
C97A C96A C95A 119.6(7) . . ?
C96A C97A C92A 119.8(7) . . ?
C104 C99 C100 118.1(4) . . ?
C104 C99 C105 121.2(4) . . ?
C100 C99 C105 120.8(4) . . ?
C101 C100 C99 120.9(4) . . ?
C102 C101 C100 120.5(4) . . ?
C101 C102 C103 118.8(4) . . ?
C102 C103 C104 121.0(4) . . ?
C99 C104 C103 120.8(4) . . ?

_refine_diff_density_max         2.058
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.063

_chemical_properties_physical    ', Moisture-sensitive'
####################################################################### 
# 
# 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_Comp6
_database_code_depnum_ccdc_archive 'CCDC 1537095'
_audit_update_record             
;
2017-03-10 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT327_Comp6               
;
PROBLEM: Possible Missing H on sp3? Carbon ..............       >C30 Check 
RESPONSE: Both, C30 and C30B are bound to O3 and three carbon atoms,
thus no hydrogen atom is missing.
;
_vrf_PLAT420_Comp6               
;
PROBLEM: D-H Without Acceptor       O5     -- >H5     ...     Please Check 
RESPONSE: The H5 is not involved in any hydrogen bonding.
;
# end Validation Reply Form  
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H70 Al N2 O5 Si Tb'
_chemical_formula_sum            'C47 H70 Al N2 O5 Si Tb'
_chemical_formula_weight         957.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1891(4)
_cell_length_b                   13.2289(4)
_cell_length_c                   17.2598(6)
_cell_angle_alpha                85.021(1)
_cell_angle_beta                 75.513(1)
_cell_angle_gamma                68.978(1)
_cell_volume                     2308.91(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9005
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      36.31

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.329
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.622
_shelx_estimated_absorpt_T_min   0.594
_shelx_estimated_absorpt_T_max   0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6910
_exptl_absorpt_correction_T_max  0.8707
_exptl_absorpt_process_details   'SADABS 2008/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            50336
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.006
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10594
_reflns_number_gt                10412
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²+1.4682P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic-phasing
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10594
_refine_ls_number_parameters     725
_refine_ls_number_restraints     1612
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0171
_refine_ls_wR_factor_ref         0.0457
_refine_ls_wR_factor_gt          0.0454
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.04185(2) 0.16686(2) 0.18508(2) 0.01217(3) Uani 0.9534(2) 1 d D U P A 1
Si1 Si -0.05121(4) 0.41032(3) 0.28782(2) 0.01334(7) Uani 0.9534(2) 1 d D U P A
1
O2 O -0.05545(10) 0.32789(9) 0.22683(6) 0.0165(2) Uani 0.9534(2) 1 d D U P A 1
O4 O -0.16867(10) 0.41584(9) 0.36799(7) 0.0197(2) Uani 0.9534(2) 1 d D U P A 1
O3 O -0.07588(11) 0.53267(8) 0.25098(7) 0.0198(2) Uani 0.9534(2) 1 d D U P A 1
C30 C -0.1154(5) 0.5796(4) 0.1791(2) 0.0190(3) Uani 0.686(3) 1 d D U P A 1
C31 C -0.1092(3) 0.69498(19) 0.17506(19) 0.0251(6) Uani 0.686(3) 1 d D U P A 1
H31A H -0.1536 0.7307 0.2271 0.038 Uiso 0.686(3) 1 calc R U P A 1
H31B H -0.1532 0.7369 0.1341 0.038 Uiso 0.686(3) 1 calc R U P A 1
H31C H -0.0170 0.6904 0.1614 0.038 Uiso 0.686(3) 1 calc R U P A 1
C32 C -0.2541(3) 0.5831(3) 0.1830(2) 0.0348(9) Uani 0.686(3) 1 d D U P A 1
H32A H -0.2559 0.5093 0.1879 0.052 Uiso 0.686(3) 1 calc R U P A 1
H32B H -0.2805 0.6163 0.1340 0.052 Uiso 0.686(3) 1 calc R U P A 1
H32C H -0.3151 0.6261 0.2295 0.052 Uiso 0.686(3) 1 calc R U P A 1
C33 C -0.0159(7) 0.5170(6) 0.1066(2) 0.0311(13) Uani 0.686(3) 1 d D U P A 1
H33A H 0.0731 0.5088 0.1101 0.047 Uiso 0.686(3) 1 calc R U P A 1
H33B H -0.0344 0.5564 0.0577 0.047 Uiso 0.686(3) 1 calc R U P A 1
H33C H -0.0225 0.4452 0.1053 0.047 Uiso 0.686(3) 1 calc R U P A 1
C34 C -0.23699(15) 0.49263(13) 0.43214(9) 0.0209(3) Uani 0.9534(2) 1 d D U P A
1
C35 C -0.31240(16) 0.43636(15) 0.49651(10) 0.0262(3) Uani 0.9534(2) 1 d D U P A
1
H35A H -0.3731 0.4161 0.4742 0.039 Uiso 0.9534(2) 1 calc R U P A 1
H35B H -0.3624 0.4857 0.5419 0.039 Uiso 0.9534(2) 1 calc R U P A 1
H35C H -0.2499 0.3712 0.5146 0.039 Uiso 0.9534(2) 1 calc R U P A 1
C36 C -0.1391(2) 0.52190(17) 0.46421(12) 0.0330(4) Uani 0.9534(2) 1 d D U P A 1
H36A H -0.0963 0.5623 0.4235 0.050 Uiso 0.9534(2) 1 calc R U P A 1
H36B H -0.0724 0.4556 0.4775 0.050 Uiso 0.9534(2) 1 calc R U P A 1
H36C H -0.1854 0.5667 0.5124 0.050 Uiso 0.9534(2) 1 calc R U P A 1
C37 C -0.3342(2) 0.59371(17) 0.40297(12) 0.0378(5) Uani 0.9534(2) 1 d D U P A 1
H37A H -0.2856 0.6299 0.3620 0.057 Uiso 0.9534(2) 1 calc R U P A 1
H37B H -0.3855 0.6432 0.4481 0.057 Uiso 0.9534(2) 1 calc R U P A 1
H37C H -0.3938 0.5728 0.3801 0.057 Uiso 0.9534(2) 1 calc R U P A 1
C38 C 0.14030(16) 0.22376(13) 0.03603(9) 0.0203(3) Uani 0.9534(2) 1 d D U P A 1
H38 H 0.1722 0.2820 0.0323 0.024 Uiso 0.9534(2) 1 calc R U P A 1
C39 C 0.21497(16) 0.11255(13) 0.04097(9) 0.0204(3) Uani 0.9534(2) 1 d D U P A 1
H39 H 0.3059 0.0830 0.0409 0.024 Uiso 0.9534(2) 1 calc R U P A 1
C40 C 0.13076(18) 0.05315(15) 0.04598(10) 0.0243(3) Uani 0.9534(2) 1 d D U P A
1
H40 H 0.1549 -0.0233 0.0499 0.029 Uiso 0.9534(2) 1 calc R U P A 1
C41 C 0.00453(17) 0.12764(15) 0.04421(10) 0.0262(3) Uani 0.9534(2) 1 d D U P A
1
H41 H -0.0716 0.1100 0.0470 0.031 Uiso 0.9534(2) 1 calc R U P A 1
C42 C 0.01045(18) 0.23280(15) 0.03769(10) 0.0243(3) Uani 0.9534(2) 1 d D U P A
1
H42 H -0.0607 0.2982 0.0349 0.029 Uiso 0.9534(2) 1 calc R U P A 1
C43 C 0.06034(17) -0.02454(14) 0.25919(11) 0.0253(3) Uani 0.9534(2) 1 d D U P A
1
H43 H 0.1419 -0.0824 0.2440 0.030 Uiso 0.9534(2) 1 calc R U P A 1
C44 C 0.02652(17) 0.05123(14) 0.32057(10) 0.0241(3) Uani 0.9534(2) 1 d D U P A
1
H44 H 0.0815 0.0533 0.3539 0.029 Uiso 0.9534(2) 1 calc R U P A 1
C45 C -0.10246(17) 0.12327(14) 0.32407(10) 0.0222(3) Uani 0.9534(2) 1 d D U P A
1
H45 H -0.1503 0.1821 0.3604 0.027 Uiso 0.9534(2) 1 calc R U P A 1
C46 C -0.14814(16) 0.09243(13) 0.26386(11) 0.0216(3) Uani 0.9534(2) 1 d D U P A
1
H46 H -0.2319 0.1276 0.2521 0.026 Uiso 0.9534(2) 1 calc R U P A 1
C47 C -0.04799(17) 0.00051(14) 0.22420(11) 0.0240(3) Uani 0.9534(2) 1 d D U P A
1
H47 H -0.0527 -0.0377 0.1816 0.029 Uiso 0.9534(2) 1 calc R U P A 1
Tb1A Tb -0.11467(16) 0.45251(12) 0.29916(9) 0.01334(7) Uani 0.0466(2) 1 d D U P
A 2
Si1A Si 0.0782(4) 0.2111(5) 0.1963(4) 0.01217(3) Uani 0.0466(2) 1 d D U P A 2
O2A O -0.0510(6) 0.2959(4) 0.2503(7) 0.0165(2) Uani 0.0466(2) 1 d D U P A 2
O4A O 0.0963(12) 0.2418(14) 0.0951(6) 0.0197(2) Uani 0.0466(2) 1 d D U P A 2
O3A O 0.0618(9) 0.0861(7) 0.1915(10) 0.0198(2) Uani 0.0466(2) 1 d D U P A 2
C30A C 0.006(2) 0.0222(15) 0.2474(13) 0.025(2) Uani 0.0466(2) 1 d D U P A 2
C31A C -0.127(3) 0.1013(14) 0.292(2) 0.031(2) Uani 0.0466(2) 1 d D U P A 2
H31D H -0.1722 0.0618 0.3322 0.046 Uiso 0.0466(2) 1 calc R U P A 2
H31E H -0.1135 0.1576 0.3179 0.046 Uiso 0.0466(2) 1 calc R U P A 2
H31F H -0.1818 0.1348 0.2535 0.046 Uiso 0.0466(2) 1 calc R U P A 2
C32A C -0.002(3) -0.065(2) 0.1993(19) 0.031(4) Uani 0.0466(2) 1 d D U P A 2
H32D H -0.0401 -0.1127 0.2356 0.046 Uiso 0.0466(2) 1 calc R U P A 2
H32E H -0.0571 -0.0315 0.1616 0.046 Uiso 0.0466(2) 1 calc R U P A 2
H32F H 0.0870 -0.1082 0.1696 0.046 Uiso 0.0466(2) 1 calc R U P A 2
C33A C 0.0948(18) -0.027(3) 0.3059(16) 0.034(5) Uani 0.0466(2) 1 d D U P A 2
H33D H 0.0562 -0.0720 0.3450 0.051 Uiso 0.0466(2) 1 calc R U P A 2
H33E H 0.1824 -0.0723 0.2763 0.051 Uiso 0.0466(2) 1 calc R U P A 2
H33F H 0.1024 0.0308 0.3338 0.051 Uiso 0.0466(2) 1 calc R U P A 2
C34A C 0.069(2) 0.2054(18) 0.0307(10) 0.023(2) Uani 0.0466(2) 1 d D U P A 2
C35A C -0.074(2) 0.211(3) 0.0587(18) 0.028(4) Uani 0.0466(2) 1 d D U P A 2
H35D H -0.0998 0.1866 0.0155 0.042 Uiso 0.0466(2) 1 calc R U P A 2
H35E H -0.0836 0.1652 0.1056 0.042 Uiso 0.0466(2) 1 calc R U P A 2
H35F H -0.1314 0.2864 0.0727 0.042 Uiso 0.0466(2) 1 calc R U P A 2
C36A C 0.089(3) 0.279(3) -0.0399(14) 0.033(5) Uani 0.0466(2) 1 d D U P A 2
H36D H 0.0703 0.2546 -0.0861 0.049 Uiso 0.0466(2) 1 calc R U P A 2
H36E H 0.0292 0.3535 -0.0260 0.049 Uiso 0.0466(2) 1 calc R U P A 2
H36F H 0.1803 0.2771 -0.0534 0.049 Uiso 0.0466(2) 1 calc R U P A 2
C37A C 0.159(3) 0.0867(19) 0.016(2) 0.028(4) Uani 0.0466(2) 1 d D U P A 2
H37D H 0.1426 0.0583 -0.0293 0.042 Uiso 0.0466(2) 1 calc R U P A 2
H37E H 0.2515 0.0817 0.0040 0.042 Uiso 0.0466(2) 1 calc R U P A 2
H37F H 0.1409 0.0441 0.0640 0.042 Uiso 0.0466(2) 1 calc R U P A 2
C38A C -0.242(2) 0.3882(16) 0.4395(10) 0.027(3) Uani 0.0466(2) 1 d D U P A 2
H38A H -0.2361 0.3146 0.4424 0.032 Uiso 0.0466(2) 1 calc R U P A 2
C39A C -0.3430(18) 0.4796(19) 0.4232(12) 0.029(3) Uani 0.0466(2) 1 d D U P A 2
H39A H -0.4234 0.4770 0.4161 0.035 Uiso 0.0466(2) 1 calc R U P A 2
C40A C -0.316(2) 0.5746(17) 0.4182(11) 0.027(3) Uani 0.0466(2) 1 d D U P A 2
H40A H -0.3678 0.6451 0.4045 0.032 Uiso 0.0466(2) 1 calc R U P A 2
C41A C -0.198(2) 0.5425(13) 0.4377(9) 0.027(3) Uani 0.0466(2) 1 d D U P A 2
H41A H -0.1524 0.5891 0.4421 0.033 Uiso 0.0466(2) 1 calc R U P A 2
C42A C -0.154(2) 0.4320(7) 0.4503(8) 0.027(3) Uani 0.0466(2) 1 d D U P A 2
H42A H -0.0730 0.3919 0.4644 0.033 Uiso 0.0466(2) 1 calc DR U P A 2
C43A C -0.0995(14) 0.6419(13) 0.2279(12) 0.031(2) Uani 0.0466(2) 1 d D U P A 2
H43A H -0.0770 0.6886 0.2559 0.037 Uiso 0.0466(2) 1 calc DR U P A 2
C44A C -0.010(2) 0.5593(17) 0.1751(11) 0.028(3) Uani 0.0466(2) 1 d D U P A 2
H44A H 0.0825 0.5429 0.1620 0.034 Uiso 0.0466(2) 1 calc R U P A 2
C45A C -0.071(2) 0.5051(18) 0.1444(8) 0.027(3) Uani 0.0466(2) 1 d D U P A 2
H45A H -0.0347 0.4442 0.1096 0.032 Uiso 0.0466(2) 1 calc R U P A 2
C46A C -0.202(2) 0.5648(18) 0.1789(10) 0.031(3) Uani 0.0466(2) 1 d D U P A 2
H46A H -0.2716 0.5510 0.1656 0.037 Uiso 0.0466(2) 1 calc R U P A 2
C47A C -0.2261(18) 0.6445(13) 0.2328(12) 0.033(3) Uani 0.0466(2) 1 d D U P A 2
H47A H -0.3075 0.6892 0.2647 0.040 Uiso 0.0466(2) 1 calc R U P A 2
C30B C -0.1141(13) 0.5781(10) 0.1783(6) 0.0190(3) Uani 0.267(3) 1 d D . P A 3
C31B C -0.1557(8) 0.6999(4) 0.1833(5) 0.0251(6) Uani 0.267(3) 1 d D . P A 3
H31G H -0.2269 0.7264 0.2312 0.038 Uiso 0.267(3) 1 calc R U P A 3
H31H H -0.0805 0.7194 0.1864 0.038 Uiso 0.267(3) 1 calc R U P A 3
H31I H -0.1869 0.7328 0.1357 0.038 Uiso 0.267(3) 1 calc R U P A 3
C32B C -0.2289(8) 0.5457(9) 0.1705(7) 0.0348(9) Uani 0.267(3) 1 d D . P A 3
H32G H -0.3045 0.5762 0.2154 0.052 Uiso 0.267(3) 1 calc R U P A 3
H32H H -0.2534 0.5735 0.1200 0.052 Uiso 0.267(3) 1 calc R U P A 3
H32I H -0.2023 0.4665 0.1711 0.052 Uiso 0.267(3) 1 calc R U P A 3
C33B C -0.0051(19) 0.527(2) 0.1071(5) 0.0311(13) Uani 0.267(3) 1 d D . P A 3
H33G H 0.0158 0.4488 0.1083 0.047 Uiso 0.267(3) 1 calc R U P A 3
H33H H -0.0332 0.5568 0.0579 0.047 Uiso 0.267(3) 1 calc R U P A 3
H33I H 0.0732 0.5435 0.1086 0.047 Uiso 0.267(3) 1 calc R U P A 3
Al1 Al 0.24633(4) 0.27789(3) 0.27875(2) 0.01115(7) Uani 1 1 d D . . . .
O1 O 0.09237(9) 0.37046(8) 0.31131(6) 0.01684(19) Uani 1 1 d D . . . .
H5' H 0.077(3) 0.409(3) 0.351(2) 0.025 Uiso 0.0466(2) 1 d D U P A 2
O5 O 0.22666(9) 0.18661(8) 0.21670(6) 0.01591(19) Uani 1 1 d D . . . .
H5 H 0.2953(12) 0.1327(11) 0.2032(12) 0.024 Uiso 0.9534(2) 1 d D U P A 1
N1 N 0.37754(11) 0.34150(9) 0.23279(7) 0.0127(2) Uani 1 1 d . . . . .
N2 N 0.34014(11) 0.18525(9) 0.35041(7) 0.0125(2) Uani 1 1 d . . . . .
C1 C 0.57026(14) 0.39382(13) 0.23460(10) 0.0208(3) Uani 1 1 d . . . . .
H1A H 0.6600 0.3427 0.2317 0.031 Uiso 1 1 calc R U . . .
H1B H 0.5529 0.4550 0.2691 0.031 Uiso 1 1 calc R U . . .
H1C H 0.5612 0.4204 0.1808 0.031 Uiso 1 1 calc R U . . .
C2 C 0.47265(13) 0.33730(11) 0.26884(8) 0.0150(3) Uani 1 1 d . . . . .
C3 C 0.49255(14) 0.27881(12) 0.33895(9) 0.0172(3) Uani 1 1 d D . . . .
H3 H 0.5607(12) 0.2835(15) 0.3604(10) 0.021 Uiso 1 1 d D U . . .
C4 C 0.43698(13) 0.20232(11) 0.37444(8) 0.0149(3) Uani 1 1 d . . . . .
C5 C 0.49413(15) 0.13489(12) 0.44042(9) 0.0209(3) Uani 1 1 d . . . . .
H5A H 0.5144 0.0581 0.4301 0.031 Uiso 1 1 calc R U . . .
H5B H 0.4301 0.1560 0.4918 0.031 Uiso 1 1 calc R U . . .
H5C H 0.5750 0.1468 0.4421 0.031 Uiso 1 1 calc R U . . .
C6 C 0.36430(13) 0.40910(11) 0.16203(8) 0.0138(2) Uani 1 1 d . . . . .
C7 C 0.31085(13) 0.52256(11) 0.17081(9) 0.0171(3) Uani 1 1 d . . . . .
C8 C 0.28907(15) 0.58469(12) 0.10237(10) 0.0230(3) Uani 1 1 d . . . . .
H8 H 0.2516 0.6614 0.1068 0.028 Uiso 1 1 calc R U . . .
C9 C 0.32107(15) 0.53648(14) 0.02840(10) 0.0248(3) Uani 1 1 d . . . . .
H9 H 0.3021 0.5798 -0.0169 0.030 Uiso 1 1 calc R U . . .
C10 C 0.38055(15) 0.42530(13) 0.02029(9) 0.0215(3) Uani 1 1 d . . . . .
H10 H 0.4051 0.3934 -0.0312 0.026 Uiso 1 1 calc R U . . .
C11 C 0.40521(13) 0.35896(11) 0.08605(8) 0.0159(3) Uani 1 1 d . . . . .
C12 C 0.47933(14) 0.23709(12) 0.07486(9) 0.0190(3) Uani 1 1 d . . . . .
H12 H 0.4276 0.1993 0.1143 0.023 Uiso 1 1 calc R U . . .
C13 C 0.49516(17) 0.19631(15) -0.00883(10) 0.0283(3) Uani 1 1 d . . . . .
H13A H 0.5536 0.2260 -0.0482 0.042 Uiso 1 1 calc R U . . .
H13B H 0.4088 0.2198 -0.0217 0.042 Uiso 1 1 calc R U . . .
H13C H 0.5332 0.1170 -0.0101 0.042 Uiso 1 1 calc R U . . .
C14 C 0.61730(16) 0.20190(13) 0.09137(10) 0.0258(3) Uani 1 1 d . . . . .
H14A H 0.6611 0.1236 0.0831 0.039 Uiso 1 1 calc R U . . .
H14B H 0.6094 0.2199 0.1468 0.039 Uiso 1 1 calc R U . . .
H14C H 0.6694 0.2398 0.0548 0.039 Uiso 1 1 calc R U . . .
C15 C 0.28147(15) 0.58026(12) 0.24963(10) 0.0216(3) Uani 1 1 d . . . . .
H15 H 0.3124 0.5243 0.2900 0.026 Uiso 1 1 calc R U . . .
C16 C 0.13450(17) 0.64189(15) 0.28196(12) 0.0339(4) Uani 1 1 d . . . . .
H16A H 0.1024 0.6988 0.2441 0.051 Uiso 1 1 calc DR U . . .
H16B H 0.1208 0.6747 0.3337 0.051 Uiso 1 1 calc R U . . .
H16C H 0.0862 0.5917 0.2888 0.051 Uiso 1 1 calc DR U . . .
C17 C 0.35657(17) 0.65958(14) 0.24124(13) 0.0322(4) Uani 1 1 d . . . . .
H17A H 0.4498 0.6222 0.2164 0.048 Uiso 1 1 calc R U . . .
H17B H 0.3482 0.6862 0.2943 0.048 Uiso 1 1 calc R U . . .
H17C H 0.3195 0.7208 0.2077 0.048 Uiso 1 1 calc R U . . .
C18 C 0.31935(13) 0.08396(11) 0.37587(8) 0.0136(2) Uani 1 1 d . . . . .
C19 C 0.23192(13) 0.07774(11) 0.44882(8) 0.0161(3) Uani 1 1 d . . . . .
C20 C 0.21924(15) -0.02256(13) 0.47178(9) 0.0204(3) Uani 1 1 d . . . . .
H20 H 0.1603 -0.0284 0.5208 0.024 Uiso 1 1 calc R U . . .
C21 C 0.29132(16) -0.11364(12) 0.42418(10) 0.0228(3) Uani 1 1 d . . . . .
H21 H 0.2820 -0.1813 0.4409 0.027 Uiso 1 1 calc R U . . .
C22 C 0.37701(15) -0.10613(12) 0.35226(10) 0.0204(3) Uani 1 1 d . . . . .
H22 H 0.4259 -0.1690 0.3200 0.024 Uiso 1 1 calc R U . . .
C23 C 0.39264(13) -0.00759(11) 0.32644(8) 0.0157(3) Uani 1 1 d . . . . .
C24 C 0.49248(14) -0.00392(12) 0.24875(9) 0.0175(3) Uani 1 1 d . . . . .
H24 H 0.4743 0.0738 0.2331 0.021 Uiso 1 1 calc R U . . .
C25 C 0.48233(17) -0.06368(14) 0.17955(10) 0.0262(3) Uani 1 1 d . . . . .
H25A H 0.5399 -0.0507 0.1297 0.039 Uiso 1 1 calc R U . . .
H25B H 0.3911 -0.0369 0.1740 0.039 Uiso 1 1 calc R U . . .
H25C H 0.5095 -0.1415 0.1907 0.039 Uiso 1 1 calc R U . . .
C26 C 0.63247(15) -0.05005(15) 0.26153(11) 0.0279(3) Uani 1 1 d . . . . .
H26A H 0.6960 -0.0579 0.2097 0.042 Uiso 1 1 calc R U . . .
H26B H 0.6467 -0.1210 0.2873 0.042 Uiso 1 1 calc DR U . . .
H26C H 0.6445 -0.0008 0.2957 0.042 Uiso 1 1 calc R U . . .
C27 C 0.15129(14) 0.17564(12) 0.50247(9) 0.0199(3) Uani 1 1 d . . . . .
H27 H 0.1812 0.2371 0.4799 0.024 Uiso 1 1 calc R U . . .
C28 C 0.00550(16) 0.20855(16) 0.50301(11) 0.0330(4) Uani 1 1 d . . . . .
H28A H -0.0070 0.2305 0.4490 0.049 Uiso 1 1 calc DR U . . .
H28B H -0.0461 0.2693 0.5401 0.049 Uiso 1 1 calc DR U . . .
H28C H -0.0239 0.1470 0.5202 0.049 Uiso 1 1 calc R U . . .
C29 C 0.17096(17) 0.15508(14) 0.58832(9) 0.0272(3) Uani 1 1 d . . . . .
H29A H 0.2653 0.1281 0.5867 0.041 Uiso 1 1 calc R U . . .
H29B H 0.1325 0.1012 0.6139 0.041 Uiso 1 1 calc DR U . . .
H29C H 0.1276 0.2228 0.6189 0.041 Uiso 1 1 calc R U . . .


_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 O2 2.1101(11) . ?
Tb1 O5 2.3705(10) . ?
Tb1 C46 2.6759(15) . ?
Tb1 C45 2.6805(15) . ?
Tb1 C42 2.6829(16) . ?
Tb1 C44 2.6842(16) . ?
Tb1 C41 2.6902(16) . ?
Tb1 C38 2.6905(15) . ?
Tb1 C43 2.6989(16) . ?
Tb1 C47 2.7017(16) . ?
Tb1 C39 2.7122(15) . ?
Tb1 C40 2.7156(16) . ?
Si1 O2 1.6003(11) . ?
Si1 O4 1.6389(11) . ?
Si1 O3 1.6398(11) . ?
Si1 O1 1.6445(10) . ?
O4 C34 1.4342(18) . ?
O3 C30 1.437(3) . ?
O3 C30B 1.440(8) . ?
C30 C33 1.520(6) . ?
C30 C32 1.520(5) . ?
C30 C31 1.547(5) . ?
C34 C36 1.517(2) . ?
C34 C37 1.529(2) . ?
C34 C35 1.529(2) . ?
C38 C42 1.408(2) . ?
C38 C39 1.415(2) . ?
C39 C40 1.411(2) . ?
C40 C41 1.409(3) . ?
C41 C42 1.410(3) . ?
C43 C44 1.408(3) . ?
C43 C47 1.410(2) . ?
C44 C45 1.405(2) . ?
C45 C46 1.413(2) . ?
C46 C47 1.409(2) . ?
Tb1A O2A 2.1104(15) . ?
Tb1A O1 2.2335(18) . ?
Tb1A C42A 2.541(13) . ?
Tb1A C41A 2.566(14) . ?
Tb1A C46A 2.626(14) . ?
Tb1A C45A 2.669(14) . ?
Tb1A C47A 2.693(14) . ?
Tb1A C44A 2.713(14) . ?
Tb1A C38A 2.722(13) . ?
Tb1A C43A 2.735(14) . ?
Tb1A C40A 2.749(14) . ?
Tb1A C39A 2.825(14) . ?
Si1A O2A 1.6004(15) . ?
Si1A O5 1.696(4) . ?
Si1A O4A 1.736(11) . ?
Si1A O3A 1.738(10) . ?
O4A C34A 1.387(15) . ?
O3A C30A 1.403(15) . ?
C30A C32A 1.523(14) . ?
C30A C33A 1.532(14) . ?
C30A C31A 1.536(14) . ?
C34A C36A 1.517(14) . ?
C34A C35A 1.532(14) . ?
C34A C37A 1.534(14) . ?
C38A C42A 1.366(18) . ?
C38A C39A 1.392(18) . ?
C39A C40A 1.385(18) . ?
C40A C41A 1.354(19) . ?
C41A C42A 1.382(16) . ?
C43A C47A 1.385(18) . ?
C43A C44A 1.400(17) . ?
C44A C45A 1.361(18) . ?
C45A C46A 1.390(18) . ?
C46A C47A 1.373(18) . ?
C30B C33B 1.501(17) . ?
C30B C31B 1.512(15) . ?
C30B C32B 1.531(16) . ?
Al1 O1 1.7043(10) . ?
Al1 O5 1.7851(11) . ?
Al1 N2 1.8965(12) . ?
Al1 N1 1.9185(12) . ?
O1 H5' 0.840(10) . ?
O5 H5 0.836(5) . ?
N1 C2 1.3436(17) . ?
N1 C6 1.4558(17) . ?
N2 C4 1.3468(17) . ?
N2 C18 1.4536(17) . ?
C1 C2 1.5126(19) . ?
C2 C3 1.400(2) . ?
C3 C4 1.392(2) . ?
C4 C5 1.5100(19) . ?
C6 C7 1.4084(19) . ?
C6 C11 1.4149(19) . ?
C7 C8 1.401(2) . ?
C7 C15 1.522(2) . ?
C8 C9 1.383(2) . ?
C9 C10 1.383(2) . ?
C10 C11 1.394(2) . ?
C11 C12 1.529(2) . ?
C12 C13 1.532(2) . ?
C12 C14 1.537(2) . ?
C15 C16 1.529(2) . ?
C15 C17 1.541(2) . ?
C18 C19 1.4044(19) . ?
C18 C23 1.4086(19) . ?
C19 C20 1.398(2) . ?
C19 C27 1.517(2) . ?
C20 C21 1.386(2) . ?
C21 C22 1.386(2) . ?
C22 C23 1.397(2) . ?
C23 C24 1.525(2) . ?
C24 C26 1.529(2) . ?
C24 C25 1.536(2) . ?
C27 C28 1.528(2) . ?
C27 C29 1.539(2) . ?

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
O2 Tb1 O5 84.05(4) . . ?
O2 Tb1 C46 96.17(5) . . ?
O5 Tb1 C46 134.47(5) . . ?
O2 Tb1 C45 82.76(5) . . ?
O5 Tb1 C45 105.63(5) . . ?
C46 Tb1 C45 30.59(5) . . ?
O2 Tb1 C42 89.88(5) . . ?
O5 Tb1 C42 114.66(5) . . ?
C46 Tb1 C42 110.88(6) . . ?
C45 Tb1 C42 138.01(5) . . ?
O2 Tb1 C44 102.76(5) . . ?
O5 Tb1 C44 85.15(4) . . ?
C46 Tb1 C44 50.22(5) . . ?
C45 Tb1 C44 30.37(5) . . ?
C42 Tb1 C44 157.76(5) . . ?
O2 Tb1 C41 115.17(5) . . ?
O5 Tb1 C41 130.53(4) . . ?
C46 Tb1 C41 90.53(6) . . ?
C45 Tb1 C41 121.12(5) . . ?
C42 Tb1 C41 30.42(6) . . ?
C44 Tb1 C41 128.37(5) . . ?
O2 Tb1 C38 94.36(5) . . ?
O5 Tb1 C38 85.24(4) . . ?
C46 Tb1 C38 139.72(5) . . ?
C45 Tb1 C38 168.32(5) . . ?
C42 Tb1 C38 30.37(5) . . ?
C44 Tb1 C38 159.35(5) . . ?
C41 Tb1 C38 50.11(5) . . ?
O2 Tb1 C43 131.63(5) . . ?
O5 Tb1 C43 97.14(4) . . ?
C46 Tb1 C43 50.10(5) . . ?
C45 Tb1 C43 50.16(5) . . ?
C42 Tb1 C43 130.89(6) . . ?
C44 Tb1 C43 30.32(6) . . ?
C41 Tb1 C43 100.51(6) . . ?
C38 Tb1 C43 134.01(5) . . ?
O2 Tb1 C47 126.53(5) . . ?
O5 Tb1 C47 127.39(4) . . ?
C46 Tb1 C47 30.38(5) . . ?
C45 Tb1 C47 50.29(5) . . ?
C42 Tb1 C47 107.70(5) . . ?
C44 Tb1 C47 50.10(5) . . ?
C41 Tb1 C47 78.80(5) . . ?
C38 Tb1 C47 126.01(5) . . ?
C43 Tb1 C47 30.26(5) . . ?
O2 Tb1 C39 123.39(5) . . ?
O5 Tb1 C39 81.09(4) . . ?
C46 Tb1 C39 131.61(5) . . ?
C45 Tb1 C39 153.80(5) . . ?
C42 Tb1 C39 50.04(5) . . ?
C44 Tb1 C39 129.64(5) . . ?
C41 Tb1 C39 49.86(5) . . ?
C38 Tb1 C39 30.36(5) . . ?
C43 Tb1 C39 104.37(5) . . ?
C47 Tb1 C39 105.27(5) . . ?
O2 Tb1 C40 139.77(5) . . ?
O5 Tb1 C40 107.17(5) . . ?
C46 Tb1 C40 101.59(6) . . ?
C45 Tb1 C40 127.78(6) . . ?
C42 Tb1 C40 50.09(6) . . ?
C44 Tb1 C40 116.38(6) . . ?
C41 Tb1 C40 30.21(5) . . ?
C38 Tb1 C40 50.05(5) . . ?
C43 Tb1 C40 86.22(6) . . ?
C47 Tb1 C40 77.50(6) . . ?
C39 Tb1 C40 30.14(5) . . ?
O2 Si1 O4 107.05(6) . . ?
O2 Si1 O3 112.63(6) . . ?
O4 Si1 O3 108.78(6) . . ?
O2 Si1 O1 111.52(6) . . ?
O4 Si1 O1 110.32(6) . . ?
O3 Si1 O1 106.53(6) . . ?
Si1 O2 Tb1 141.02(6) . . ?
C34 O4 Si1 133.31(10) . . ?
C30 O3 Si1 131.0(2) . . ?
O3 C30 C33 109.8(4) . . ?
O3 C30 C32 110.1(3) . . ?
C33 C30 C32 112.3(4) . . ?
O3 C30 C31 105.5(3) . . ?
C33 C30 C31 107.7(5) . . ?
C32 C30 C31 111.2(3) . . ?
O4 C34 C36 110.04(13) . . ?
O4 C34 C37 109.96(14) . . ?
C36 C34 C37 110.67(17) . . ?
O4 C34 C35 105.77(13) . . ?
C36 C34 C35 110.64(14) . . ?
C37 C34 C35 109.64(14) . . ?
C42 C38 C39 107.92(15) . . ?
C42 C38 Tb1 74.52(9) . . ?
C39 C38 Tb1 75.67(9) . . ?
C40 C39 C38 108.07(15) . . ?
C40 C39 Tb1 75.06(9) . . ?
C38 C39 Tb1 73.97(9) . . ?
C41 C40 C39 107.72(16) . . ?
C41 C40 Tb1 73.90(9) . . ?
C39 C40 Tb1 74.80(9) . . ?
C40 C41 C42 108.35(15) . . ?
C40 C41 Tb1 75.89(9) . . ?
C42 C41 Tb1 74.50(9) . . ?
C38 C42 C41 107.95(15) . . ?
C38 C42 Tb1 75.11(9) . . ?
C41 C42 Tb1 75.07(9) . . ?
C44 C43 C47 108.08(15) . . ?
C44 C43 Tb1 74.26(9) . . ?
C47 C43 Tb1 74.98(9) . . ?
C45 C44 C43 108.32(15) . . ?
C45 C44 Tb1 74.67(9) . . ?
C43 C44 Tb1 75.42(9) . . ?
C44 C45 C46 107.64(15) . . ?
C44 C45 Tb1 74.96(9) . . ?
C46 C45 Tb1 74.52(9) . . ?
C47 C46 C45 108.26(15) . . ?
C47 C46 Tb1 75.82(9) . . ?
C45 C46 Tb1 74.88(9) . . ?
C46 C47 C43 107.69(15) . . ?
C46 C47 Tb1 73.80(9) . . ?
C43 C47 Tb1 74.76(9) . . ?
O2A Tb1A O1 73.8(2) . . ?
O2A Tb1A C42A 107.2(4) . . ?
O1 Tb1A C42A 79.8(5) . . ?
O2A Tb1A C41A 138.3(5) . . ?
O1 Tb1A C41A 94.7(6) . . ?
C42A Tb1A C41A 31.4(4) . . ?
O2A Tb1A C46A 98.5(6) . . ?
O1 Tb1A C46A 129.3(5) . . ?
C42A Tb1A C46A 146.3(6) . . ?
C41A Tb1A C46A 118.4(6) . . ?
O2A Tb1A C45A 81.6(5) . . ?
O1 Tb1A C45A 100.2(5) . . ?
C42A Tb1A C45A 170.7(6) . . ?
C41A Tb1A C45A 140.1(6) . . ?
C46A Tb1A C45A 30.4(4) . . ?
O2A Tb1A C47A 128.4(5) . . ?
O1 Tb1A C47A 130.0(4) . . ?
C42A Tb1A C47A 120.7(5) . . ?
C41A Tb1A C47A 90.0(5) . . ?
C46A Tb1A C47A 29.9(4) . . ?
C45A Tb1A C47A 52.4(5) . . ?
O2A Tb1A C44A 101.5(5) . . ?
O1 Tb1A C44A 85.3(5) . . ?
C42A Tb1A C44A 142.2(6) . . ?
C41A Tb1A C44A 117.7(6) . . ?
C46A Tb1A C44A 46.3(6) . . ?
C45A Tb1A C44A 29.3(4) . . ?
C47A Tb1A C44A 49.6(5) . . ?
O2A Tb1A C38A 91.0(5) . . ?
O1 Tb1A C38A 98.9(5) . . ?
C42A Tb1A C38A 29.8(4) . . ?
C41A Tb1A C38A 50.5(6) . . ?
C46A Tb1A C38A 131.7(7) . . ?
C45A Tb1A C38A 156.7(7) . . ?
C47A Tb1A C38A 121.3(6) . . ?
C44A Tb1A C38A 167.5(6) . . ?
O2A Tb1A C43A 130.3(5) . . ?
O1 Tb1A C43A 100.5(3) . . ?
C42A Tb1A C43A 120.5(5) . . ?
C41A Tb1A C43A 90.8(5) . . ?
C46A Tb1A C43A 46.7(6) . . ?
C45A Tb1A C43A 50.2(5) . . ?
C47A Tb1A C43A 29.6(4) . . ?
C44A Tb1A C43A 29.8(4) . . ?
C38A Tb1A C43A 137.9(6) . . ?
O2A Tb1A C40A 137.0(6) . . ?
O1 Tb1A C40A 123.8(6) . . ?
C42A Tb1A C40A 50.0(5) . . ?
C41A Tb1A C40A 29.3(4) . . ?
C46A Tb1A C40A 96.3(6) . . ?
C45A Tb1A C40A 125.3(6) . . ?
C47A Tb1A C40A 73.7(5) . . ?
C44A Tb1A C40A 117.6(6) . . ?
C38A Tb1A C40A 50.4(5) . . ?
C43A Tb1A C40A 88.0(5) . . ?
O2A Tb1A C39A 108.3(5) . . ?
O1 Tb1A C39A 125.4(5) . . ?
C42A Tb1A C39A 46.7(6) . . ?
C41A Tb1A C39A 46.5(6) . . ?
C46A Tb1A C39A 104.8(6) . . ?
C45A Tb1A C39A 134.4(7) . . ?
C47A Tb1A C39A 92.6(5) . . ?
C44A Tb1A C39A 141.8(6) . . ?
C38A Tb1A C39A 29.0(4) . . ?
C43A Tb1A C39A 114.0(5) . . ?
C40A Tb1A C39A 28.7(4) . . ?
O2A Si1A O5 119.4(4) . . ?
O2A Si1A O4A 112.2(5) . . ?
O5 Si1A O4A 106.5(4) . . ?
O2A Si1A O3A 111.9(5) . . ?
O5 Si1A O3A 107.0(4) . . ?
O4A Si1A O3A 97.4(8) . . ?
Si1A O2A Tb1A 139.2(4) . . ?
C34A O4A Si1A 135.4(14) . . ?
C30A O3A Si1A 133.9(12) . . ?
O3A C30A C32A 106.0(15) . . ?
O3A C30A C33A 109.3(15) . . ?
C32A C30A C33A 111.2(16) . . ?
O3A C30A C31A 104.9(14) . . ?
C32A C30A C31A 114.9(17) . . ?
C33A C30A C31A 110.2(16) . . ?
O4A C34A C36A 108.4(16) . . ?
O4A C34A C35A 105.4(15) . . ?
C36A C34A C35A 112.0(17) . . ?
O4A C34A C37A 107.3(16) . . ?
C36A C34A C37A 114.1(17) . . ?
C35A C34A C37A 109.2(16) . . ?
C42A C38A C39A 101.9(15) . . ?
C42A C38A Tb1A 67.7(7) . . ?
C39A C38A Tb1A 79.6(8) . . ?
C40A C39A C38A 114.2(16) . . ?
C40A C39A Tb1A 72.6(8) . . ?
C38A C39A Tb1A 71.4(7) . . ?
C41A C40A C39A 102.9(16) . . ?
C41A C40A Tb1A 67.9(8) . . ?
C39A C40A Tb1A 78.7(8) . . ?
C40A C41A C42A 110.1(17) . . ?
C40A C41A Tb1A 82.9(9) . . ?
C42A C41A Tb1A 73.3(8) . . ?
C38A C42A C41A 110.7(16) . . ?
C38A C42A Tb1A 82.4(8) . . ?
C41A C42A Tb1A 75.3(7) . . ?
C47A C43A C44A 109.0(15) . . ?
C47A C43A Tb1A 73.5(8) . . ?
C44A C43A Tb1A 74.2(8) . . ?
C45A C44A C43A 112.3(15) . . ?
C45A C44A Tb1A 73.6(8) . . ?
C43A C44A Tb1A 76.0(7) . . ?
C44A C45A C46A 99.6(16) . . ?
C44A C45A Tb1A 77.1(8) . . ?
C46A C45A Tb1A 73.1(8) . . ?
C47A C46A C45A 118.0(17) . . ?
C47A C46A Tb1A 77.8(8) . . ?
C45A C46A Tb1A 76.5(8) . . ?
C46A C47A C43A 100.9(15) . . ?
C46A C47A Tb1A 72.4(8) . . ?
C43A C47A Tb1A 76.9(8) . . ?
C33B C30B C31B 114.6(14) . . ?
C33B C30B C32B 104.8(14) . . ?
C31B C30B C32B 110.5(9) . . ?
O1 Al1 O5 105.13(5) . . ?
O1 Al1 N2 121.93(5) . . ?
O5 Al1 N2 103.65(5) . . ?
O1 Al1 N1 113.71(5) . . ?
O5 Al1 N1 116.66(5) . . ?
N2 Al1 N1 95.98(5) . . ?
H5' O1 Al1 119(2) . . ?
Si1 O1 Al1 138.08(7) . . ?
H5' O1 Tb1A 90(2) . . ?
Al1 O1 Tb1A 150.38(7) . . ?
H5 O5 Al1 112.2(15) . . ?
Si1A O5 Al1 120.08(17) . . ?
H5 O5 Tb1 112.6(15) . . ?
Al1 O5 Tb1 133.95(5) . . ?
C2 N1 C6 117.96(11) . . ?
C2 N1 Al1 122.38(10) . . ?
C6 N1 Al1 119.14(9) . . ?
C4 N2 C18 115.95(11) . . ?
C4 N2 Al1 123.41(10) . . ?
C18 N2 Al1 120.33(9) . . ?
N1 C2 C3 123.64(13) . . ?
N1 C2 C1 121.85(13) . . ?
C3 C2 C1 114.49(12) . . ?
C4 C3 C2 127.09(13) . . ?
N2 C4 C3 122.75(13) . . ?
N2 C4 C5 120.56(12) . . ?
C3 C4 C5 116.65(12) . . ?
C7 C6 C11 121.64(13) . . ?
C7 C6 N1 119.31(12) . . ?
C11 C6 N1 119.05(12) . . ?
C8 C7 C6 117.71(14) . . ?
C8 C7 C15 118.88(13) . . ?
C6 C7 C15 123.36(13) . . ?
C9 C8 C7 121.21(14) . . ?
C10 C9 C8 120.10(14) . . ?
C9 C10 C11 121.42(14) . . ?
C10 C11 C6 117.65(13) . . ?
C10 C11 C12 120.48(13) . . ?
C6 C11 C12 121.81(13) . . ?
C11 C12 C13 113.53(13) . . ?
C11 C12 C14 112.43(12) . . ?
C13 C12 C14 107.69(12) . . ?
C7 C15 C16 112.83(13) . . ?
C7 C15 C17 111.15(14) . . ?
C16 C15 C17 108.89(13) . . ?
C19 C18 C23 121.55(13) . . ?
C19 C18 N2 120.56(12) . . ?
C23 C18 N2 117.86(12) . . ?
C20 C19 C18 118.19(13) . . ?
C20 C19 C27 119.51(13) . . ?
C18 C19 C27 122.30(13) . . ?
C21 C20 C19 121.03(14) . . ?
C20 C21 C22 120.09(14) . . ?
C21 C22 C23 121.07(14) . . ?
C22 C23 C18 118.07(13) . . ?
C22 C23 C24 119.36(13) . . ?
C18 C23 C24 122.50(12) . . ?
C23 C24 C26 110.46(12) . . ?
C23 C24 C25 112.82(12) . . ?
C26 C24 C25 110.02(13) . . ?
C19 C27 C28 110.23(13) . . ?
C19 C27 C29 111.96(12) . . ?
C28 C27 C29 110.38(13) . . ?

_refine_diff_density_max         0.981
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.059

_chemical_properties_physical    ', Moisture-sensitive'
####################################################################### 
# 
# 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_Comp5
_database_code_depnum_ccdc_archive 'CCDC 1537094'
_audit_update_record             
;
2017-03-10 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT327_Comp5               
;
PROBLEM: Possible Missing H on sp3? Carbon ..............       >C30 Check 
RESPONSE: Both, C30 and C30B are bound to O3 and three carbon atoms,
thus no hydrogen atom is missing.
;
_vrf_PLAT420_Comp5               
;
PROBLEM: D-H Without Acceptor       O5     -- >H5     ...     Please Check 
RESPONSE: The H5 is not involved in any hydrogen bonding.
;
# end Validation Reply Form  
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H70 Al Gd N2 O5 Si'
_chemical_formula_sum            'C47 H70 Al Gd N2 O5 Si'
_chemical_formula_weight         955.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1795(7)
_cell_length_b                   13.2474(8)
_cell_length_c                   17.2798(10)
_cell_angle_alpha                85.013(1)
_cell_angle_beta                 75.502(1)
_cell_angle_gamma                68.976(1)
_cell_volume                     2312.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9257
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      30.51

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             994
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    1.524
_shelx_estimated_absorpt_T_min   0.754
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8387
_exptl_absorpt_correction_T_max  0.9089
_exptl_absorpt_process_details   'SADABS 2008/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            50557
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.217
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13544
_reflns_number_gt                12419
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+1.2224P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic-phasing
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13544
_refine_ls_number_parameters     725
_refine_ls_number_restraints     1613
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0530
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.04234(2) 0.16626(2) 0.18472(2) 0.01231(2) Uani 0.9612(2) 1 d D U P A 1
Si1 Si -0.05188(4) 0.40992(4) 0.28760(3) 0.01322(8) Uani 0.9612(2) 1 d D U P A
1
O2 O -0.05777(11) 0.32842(9) 0.22681(7) 0.0167(2) Uani 0.9612(2) 1 d D U P A 1
O4 O -0.16913(12) 0.41603(10) 0.36800(7) 0.0194(2) Uani 0.9612(2) 1 d D U P A 1
O3 O -0.07545(12) 0.53186(9) 0.25095(7) 0.0193(2) Uani 0.9612(2) 1 d D U P A 1
C30 C -0.1150(5) 0.5794(4) 0.1793(2) 0.0188(3) Uani 0.702(3) 1 d D U P A 1
C31 C -0.1079(3) 0.6943(2) 0.1755(2) 0.0233(6) Uani 0.702(3) 1 d D U P A 1
H31A H -0.1529 0.7301 0.2275 0.035 Uiso 0.702(3) 1 calc R U P A 1
H31B H -0.1511 0.7364 0.1343 0.035 Uiso 0.702(3) 1 calc R U P A 1
H31C H -0.0155 0.6893 0.1624 0.035 Uiso 0.702(3) 1 calc R U P A 1
C32 C -0.2543(3) 0.5844(3) 0.1836(2) 0.0329(8) Uani 0.702(3) 1 d D U P A 1
H32A H -0.2574 0.5111 0.1889 0.049 Uiso 0.702(3) 1 calc R U P A 1
H32B H -0.2808 0.6176 0.1348 0.049 Uiso 0.702(3) 1 calc R U P A 1
H32C H -0.3147 0.6279 0.2300 0.049 Uiso 0.702(3) 1 calc R U P A 1
C33 C -0.0160(9) 0.5171(9) 0.1068(2) 0.0318(14) Uani 0.702(3) 1 d D U P A 1
H33A H 0.0735 0.5057 0.1114 0.048 Uiso 0.702(3) 1 calc R U P A 1
H33B H -0.0320 0.5584 0.0583 0.048 Uiso 0.702(3) 1 calc R U P A 1
H33C H -0.0258 0.4469 0.1041 0.048 Uiso 0.702(3) 1 calc R U P A 1
C34 C -0.23689(17) 0.49268(14) 0.43197(10) 0.0207(3) Uani 0.9612(2) 1 d D U P A
1
C35 C -0.31239(18) 0.43684(16) 0.49622(11) 0.0265(4) Uani 0.9612(2) 1 d D U P A
1
H35A H -0.3737 0.4171 0.4741 0.040 Uiso 0.9612(2) 1 calc R U P A 1
H35B H -0.3619 0.4861 0.5416 0.040 Uiso 0.9612(2) 1 calc R U P A 1
H35C H -0.2500 0.3715 0.5142 0.040 Uiso 0.9612(2) 1 calc R U P A 1
C36 C -0.1384(2) 0.52096(18) 0.46366(13) 0.0317(4) Uani 0.9612(2) 1 d D U P A 1
H36A H -0.0904 0.5562 0.4215 0.047 Uiso 0.9612(2) 1 calc R U P A 1
H36B H -0.0759 0.4548 0.4807 0.047 Uiso 0.9612(2) 1 calc R U P A 1
H36C H -0.1850 0.5702 0.5094 0.047 Uiso 0.9612(2) 1 calc R U P A 1
C37 C -0.3338(2) 0.59397(18) 0.40292(14) 0.0374(5) Uani 0.9612(2) 1 d D U P A 1
H37A H -0.2849 0.6295 0.3616 0.056 Uiso 0.9612(2) 1 calc R U P A 1
H37B H -0.3842 0.6438 0.4479 0.056 Uiso 0.9612(2) 1 calc R U P A 1
H37C H -0.3943 0.5735 0.3806 0.056 Uiso 0.9612(2) 1 calc R U P A 1
C38 C 0.14098(18) 0.22394(14) 0.03478(10) 0.0204(3) Uani 0.9612(2) 1 d D U P A
1
H38 H 0.1729 0.2821 0.0311 0.024 Uiso 0.9612(2) 1 calc R U P A 1
C39 C 0.21574(18) 0.11270(14) 0.03946(10) 0.0204(3) Uani 0.9612(2) 1 d D U P A
1
H39 H 0.3068 0.0833 0.0393 0.024 Uiso 0.9612(2) 1 calc R U P A 1
C40 C 0.1318(2) 0.05306(16) 0.04436(11) 0.0243(4) Uani 0.9612(2) 1 d D U P A 1
H40 H 0.1562 -0.0233 0.0481 0.029 Uiso 0.9612(2) 1 calc R U P A 1
C41 C 0.0057(2) 0.12732(17) 0.04276(11) 0.0264(4) Uani 0.9612(2) 1 d D U P A 1
H41 H -0.0705 0.1097 0.0454 0.032 Uiso 0.9612(2) 1 calc R U P A 1
C42 C 0.0113(2) 0.23289(16) 0.03648(11) 0.0246(4) Uani 0.9612(2) 1 d D U P A 1
H42 H -0.0600 0.2982 0.0339 0.030 Uiso 0.9612(2) 1 calc R U P A 1
C43 C 0.05984(19) -0.02597(15) 0.25937(12) 0.0248(4) Uani 0.9612(2) 1 d D U P A
1
H43 H 0.1415 -0.0838 0.2442 0.030 Uiso 0.9612(2) 1 calc R U P A 1
C44 C 0.02588(19) 0.05005(16) 0.32110(11) 0.0242(4) Uani 0.9612(2) 1 d D U P A
1
H44 H 0.0807 0.0522 0.3545 0.029 Uiso 0.9612(2) 1 calc R U P A 1
C45 C -0.10298(19) 0.12168(15) 0.32417(11) 0.0226(3) Uani 0.9612(2) 1 d D U P A
1
H45 H -0.1512 0.1804 0.3604 0.027 Uiso 0.9612(2) 1 calc R U P A 1
C46 C -0.14824(18) 0.09079(15) 0.26376(12) 0.0214(3) Uani 0.9612(2) 1 d D U P A
1
H46 H -0.2319 0.1260 0.2518 0.026 Uiso 0.9612(2) 1 calc R U P A 1
C47 C -0.04800(19) -0.00113(15) 0.22445(12) 0.0238(3) Uani 0.9612(2) 1 d D U P
A 1
H47 H -0.0525 -0.0395 0.1819 0.029 Uiso 0.9612(2) 1 calc R U P A 1
Gd1A Gd -0.1158(2) 0.45299(16) 0.29973(12) 0.01322(8) Uani 0.0388(2) 1 d D U P
A 2
Si1A Si 0.0791(4) 0.2080(6) 0.1974(5) 0.01231(2) Uani 0.0388(2) 1 d D U P A 2
O2A O -0.0500(6) 0.2962(5) 0.2485(8) 0.0167(2) Uani 0.0388(2) 1 d D U P A 2
O4A O 0.0973(13) 0.2379(17) 0.0938(7) 0.0194(2) Uani 0.0388(2) 1 d D U P A 2
O3A O 0.0633(10) 0.0831(8) 0.1934(12) 0.0193(2) Uani 0.0388(2) 1 d D U P A 2
C30A C 0.004(2) 0.0206(17) 0.2477(15) 0.023(2) Uani 0.0388(2) 1 d D U P A 2
C31A C -0.131(3) 0.0994(16) 0.290(2) 0.028(2) Uani 0.0388(2) 1 d D U P A 2
H31D H -0.1774 0.0602 0.3290 0.042 Uiso 0.0388(2) 1 calc R U P A 2
H31E H -0.1184 0.1556 0.3170 0.042 Uiso 0.0388(2) 1 calc R U P A 2
H31F H -0.1822 0.1330 0.2501 0.042 Uiso 0.0388(2) 1 calc R U P A 2
C32A C 0.000(4) -0.068(2) 0.199(2) 0.028(5) Uani 0.0388(2) 1 d D U P A 2
H32D H -0.0406 -0.1144 0.2347 0.042 Uiso 0.0388(2) 1 calc R U P A 2
H32E H -0.0513 -0.0353 0.1593 0.042 Uiso 0.0388(2) 1 calc R U P A 2
H32F H 0.0903 -0.1115 0.1719 0.042 Uiso 0.0388(2) 1 calc R U P A 2
C33A C 0.091(2) -0.025(3) 0.3069(18) 0.030(5) Uani 0.0388(2) 1 d D U P A 2
H33D H 0.0536 -0.0698 0.3464 0.045 Uiso 0.0388(2) 1 calc R U P A 2
H33E H 0.1801 -0.0693 0.2781 0.045 Uiso 0.0388(2) 1 calc R U P A 2
H33F H 0.0966 0.0346 0.3341 0.045 Uiso 0.0388(2) 1 calc R U P A 2
C34A C 0.066(3) 0.202(2) 0.0310(12) 0.025(2) Uani 0.0388(2) 1 d D U P A 2
C35A C -0.076(3) 0.207(3) 0.061(2) 0.029(5) Uani 0.0388(2) 1 d D U P A 2
H35D H -0.1035 0.1824 0.0187 0.044 Uiso 0.0388(2) 1 calc R U P A 2
H35E H -0.0832 0.1604 0.1079 0.044 Uiso 0.0388(2) 1 calc R U P A 2
H35F H -0.1334 0.2817 0.0758 0.044 Uiso 0.0388(2) 1 calc R U P A 2
C36A C 0.084(4) 0.276(3) -0.0398(16) 0.032(5) Uani 0.0388(2) 1 d D U P A 2
H36D H 0.0624 0.2516 -0.0850 0.049 Uiso 0.0388(2) 1 calc R U P A 2
H36E H 0.0248 0.3500 -0.0254 0.049 Uiso 0.0388(2) 1 calc R U P A 2
H36F H 0.1753 0.2732 -0.0549 0.049 Uiso 0.0388(2) 1 calc R U P A 2
C37A C 0.160(4) 0.085(2) 0.017(2) 0.023(4) Uani 0.0388(2) 1 d D U P A 2
H37D H 0.1438 0.0543 -0.0275 0.034 Uiso 0.0388(2) 1 calc R U P A 2
H37E H 0.2517 0.0830 0.0030 0.034 Uiso 0.0388(2) 1 calc R U P A 2
H37F H 0.1457 0.0426 0.0652 0.034 Uiso 0.0388(2) 1 calc R U P A 2
C38A C -0.237(3) 0.3832(18) 0.4412(11) 0.026(3) Uani 0.0388(2) 1 d D U P A 2
H38A H -0.2290 0.3091 0.4432 0.031 Uiso 0.0388(2) 1 calc R U P A 2
C39A C -0.341(2) 0.474(2) 0.4269(13) 0.027(3) Uani 0.0388(2) 1 d D U P A 2
H39A H -0.4215 0.4687 0.4219 0.033 Uiso 0.0388(2) 1 calc R U P A 2
C40A C -0.320(2) 0.5705(18) 0.4203(12) 0.027(3) Uani 0.0388(2) 1 d D U P A 2
H40A H -0.3741 0.6394 0.4055 0.032 Uiso 0.0388(2) 1 calc R U P A 2
C41A C -0.203(3) 0.5416(14) 0.4405(9) 0.027(3) Uani 0.0388(2) 1 d D U P A 2
H41A H -0.1624 0.5911 0.4465 0.033 Uiso 0.0388(2) 1 calc R U P A 2
C42A C -0.150(3) 0.4292(8) 0.4516(8) 0.026(3) Uani 0.0388(2) 1 d D U P A 2
H42A H -0.0669 0.3914 0.4641 0.032 Uiso 0.0388(2) 1 calc DR U P A 2
C43A C -0.1000(10) 0.6437(13) 0.2294(13) 0.028(2) Uani 0.0388(2) 1 d D U P A 2
H43A H -0.0763 0.6904 0.2565 0.033 Uiso 0.0388(2) 1 calc DR U P A 2
C44A C -0.008(2) 0.5605(18) 0.1765(12) 0.026(3) Uani 0.0388(2) 1 d D U P A 2
H44A H 0.0849 0.5417 0.1645 0.031 Uiso 0.0388(2) 1 calc R U P A 2
C45A C -0.075(3) 0.512(2) 0.1456(9) 0.026(3) Uani 0.0388(2) 1 d D U P A 2
H45A H -0.0411 0.4525 0.1093 0.031 Uiso 0.0388(2) 1 calc R U P A 2
C46A C -0.205(3) 0.5716(19) 0.1815(11) 0.027(3) Uani 0.0388(2) 1 d D U P A 2
H46A H -0.2764 0.5597 0.1686 0.033 Uiso 0.0388(2) 1 calc R U P A 2
C47A C -0.2256(18) 0.6493(14) 0.2368(13) 0.029(3) Uani 0.0388(2) 1 d D U P A 2
H47A H -0.3053 0.6938 0.2704 0.035 Uiso 0.0388(2) 1 calc R U P A 2
C30B C -0.1139(14) 0.5781(11) 0.1785(6) 0.0188(3) Uani 0.260(3) 1 d D . P A 3
C31B C -0.1513(9) 0.6989(4) 0.1820(6) 0.0233(6) Uani 0.260(3) 1 d D . P A 3
H31G H -0.2207 0.7272 0.2303 0.035 Uiso 0.260(3) 1 calc R U P A 3
H31H H -0.0739 0.7166 0.1832 0.035 Uiso 0.260(3) 1 calc R U P A 3
H31I H -0.1837 0.7316 0.1347 0.035 Uiso 0.260(3) 1 calc R U P A 3
C32B C -0.2302(9) 0.5478(9) 0.1710(7) 0.0329(8) Uani 0.260(3) 1 d D . P A 3
H32G H -0.3058 0.5796 0.2156 0.049 Uiso 0.260(3) 1 calc R U P A 3
H32H H -0.2539 0.5753 0.1204 0.049 Uiso 0.260(3) 1 calc R U P A 3
H32I H -0.2054 0.4689 0.1723 0.049 Uiso 0.260(3) 1 calc R U P A 3
C33B C -0.008(3) 0.524(3) 0.1071(5) 0.0318(14) Uani 0.260(3) 1 d D . P A 3
H33G H 0.0099 0.4459 0.1098 0.048 Uiso 0.260(3) 1 calc R U P A 3
H33H H -0.0373 0.5529 0.0582 0.048 Uiso 0.260(3) 1 calc R U P A 3
H33I H 0.0725 0.5379 0.1067 0.048 Uiso 0.260(3) 1 calc R U P A 3
Al1 Al 0.24683(4) 0.27709(4) 0.27853(3) 0.01119(8) Uani 1 1 d D . . . .
O1 O 0.09233(11) 0.36862(9) 0.31063(7) 0.0167(2) Uani 1 1 d D . . . .
H5' H 0.074(3) 0.407(3) 0.351(2) 0.025 Uiso 0.0388(2) 1 d D U P A 2
O5 O 0.22863(11) 0.18558(9) 0.21615(7) 0.0158(2) Uani 1 1 d D . . . .
H5 H 0.2963(13) 0.1305(11) 0.2038(13) 0.024 Uiso 0.9612(2) 1 d D U P A 1
N1 N 0.37765(12) 0.34117(10) 0.23296(7) 0.0127(2) Uani 1 1 d . . . . .
N2 N 0.34065(12) 0.18453(10) 0.35008(7) 0.0124(2) Uani 1 1 d . . . . .
C1 C 0.57032(16) 0.39350(14) 0.23502(11) 0.0207(3) Uani 1 1 d . . . . .
H1A H 0.6602 0.3428 0.2323 0.031 Uiso 1 1 calc R U . . .
H1B H 0.5523 0.4547 0.2695 0.031 Uiso 1 1 calc R U . . .
H1C H 0.5615 0.4198 0.1812 0.031 Uiso 1 1 calc R U . . .
C2 C 0.47300(15) 0.33655(12) 0.26899(9) 0.0149(3) Uani 1 1 d . . . . .
C3 C 0.49300(16) 0.27785(13) 0.33882(9) 0.0168(3) Uani 1 1 d D . . . .
H3 H 0.5626(12) 0.2815(16) 0.3594(11) 0.020 Uiso 1 1 d D U . . .
C4 C 0.43753(15) 0.20155(12) 0.37411(9) 0.0144(3) Uani 1 1 d . . . . .
C5 C 0.49470(17) 0.13410(14) 0.43996(10) 0.0206(3) Uani 1 1 d . . . . .
H5A H 0.5139 0.0575 0.4300 0.031 Uiso 1 1 calc R U . . .
H5B H 0.4310 0.1557 0.4914 0.031 Uiso 1 1 calc R U . . .
H5C H 0.5762 0.1452 0.4412 0.031 Uiso 1 1 calc R U . . .
C6 C 0.36435(14) 0.40889(12) 0.16245(9) 0.0139(3) Uani 1 1 d . . . . .
C7 C 0.31041(15) 0.52239(12) 0.17160(10) 0.0173(3) Uani 1 1 d . . . . .
C8 C 0.28840(17) 0.58457(14) 0.10339(11) 0.0231(3) Uani 1 1 d . . . . .
H8 H 0.2507 0.6611 0.1081 0.028 Uiso 1 1 calc R U . . .
C9 C 0.32029(17) 0.53716(15) 0.02957(11) 0.0247(4) Uani 1 1 d . . . . .
H9 H 0.3011 0.5808 -0.0155 0.030 Uiso 1 1 calc R U . . .
C10 C 0.38027(17) 0.42608(15) 0.02089(10) 0.0217(3) Uani 1 1 d . . . . .
H10 H 0.4050 0.3947 -0.0307 0.026 Uiso 1 1 calc R U . . .
C11 C 0.40515(15) 0.35925(13) 0.08641(9) 0.0157(3) Uani 1 1 d . . . . .
C12 C 0.47993(16) 0.23744(13) 0.07490(10) 0.0188(3) Uani 1 1 d . . . . .
H12 H 0.4282 0.1994 0.1140 0.023 Uiso 1 1 calc R U . . .
C13 C 0.49621(19) 0.19716(16) -0.00905(11) 0.0287(4) Uani 1 1 d . . . . .
H13A H 0.5556 0.2264 -0.0481 0.043 Uiso 1 1 calc R U . . .
H13B H 0.4100 0.2214 -0.0223 0.043 Uiso 1 1 calc R U . . .
H13C H 0.5335 0.1180 -0.0104 0.043 Uiso 1 1 calc R U . . .
C14 C 0.61751(18) 0.20227(14) 0.09156(11) 0.0260(4) Uani 1 1 d . . . . .
H14A H 0.6617 0.1242 0.0827 0.039 Uiso 1 1 calc R U . . .
H14B H 0.6094 0.2194 0.1471 0.039 Uiso 1 1 calc R U . . .
H14C H 0.6695 0.2407 0.0555 0.039 Uiso 1 1 calc R U . . .
C15 C 0.28157(17) 0.57919(13) 0.25058(11) 0.0219(3) Uani 1 1 d . . . . .
H15 H 0.3131 0.5230 0.2905 0.026 Uiso 1 1 calc R U . . .
C16 C 0.13443(19) 0.64042(17) 0.28337(14) 0.0341(5) Uani 1 1 d . . . . .
H16A H 0.1025 0.6991 0.2468 0.051 Uiso 1 1 calc DR U . . .
H16B H 0.1207 0.6707 0.3360 0.051 Uiso 1 1 calc R U . . .
H16C H 0.0858 0.5907 0.2884 0.051 Uiso 1 1 calc DR U . . .
C17 C 0.3564(2) 0.65878(16) 0.24215(14) 0.0325(4) Uani 1 1 d . . . . .
H17A H 0.4495 0.6219 0.2166 0.049 Uiso 1 1 calc R U . . .
H17B H 0.3489 0.6846 0.2952 0.049 Uiso 1 1 calc R U . . .
H17C H 0.3182 0.7204 0.2093 0.049 Uiso 1 1 calc R U . . .
C18 C 0.31947(14) 0.08363(12) 0.37572(9) 0.0132(3) Uani 1 1 d . . . . .
C19 C 0.23189(15) 0.07765(12) 0.44853(9) 0.0156(3) Uani 1 1 d . . . . .
C20 C 0.21901(16) -0.02264(13) 0.47164(10) 0.0192(3) Uani 1 1 d . . . . .
H20 H 0.1599 -0.0283 0.5206 0.023 Uiso 1 1 calc R U . . .
C21 C 0.29110(17) -0.11362(13) 0.42423(11) 0.0216(3) Uani 1 1 d . . . . .
H21 H 0.2816 -0.1811 0.4409 0.026 Uiso 1 1 calc R U . . .
C22 C 0.37687(17) -0.10637(13) 0.35258(10) 0.0201(3) Uani 1 1 d . . . . .
H22 H 0.4258 -0.1693 0.3205 0.024 Uiso 1 1 calc R U . . .
C23 C 0.39284(15) -0.00817(12) 0.32649(9) 0.0152(3) Uani 1 1 d . . . . .
C24 C 0.49282(15) -0.00487(13) 0.24894(9) 0.0169(3) Uani 1 1 d . . . . .
H24 H 0.4753 0.0726 0.2333 0.020 Uiso 1 1 calc R U . . .
C25 C 0.48226(19) -0.06432(15) 0.17975(11) 0.0260(4) Uani 1 1 d . . . . .
H25A H 0.5397 -0.0512 0.1299 0.039 Uiso 1 1 calc R U . . .
H25B H 0.3908 -0.0375 0.1745 0.039 Uiso 1 1 calc R U . . .
H25C H 0.5096 -0.1421 0.1908 0.039 Uiso 1 1 calc R U . . .
C26 C 0.63288(17) -0.05185(16) 0.26189(12) 0.0272(4) Uani 1 1 d . . . . .
H26A H 0.6967 -0.0600 0.2102 0.041 Uiso 1 1 calc R U . . .
H26B H 0.6464 -0.1227 0.2876 0.041 Uiso 1 1 calc DR U . . .
H26C H 0.6453 -0.0030 0.2961 0.041 Uiso 1 1 calc R U . . .
C27 C 0.15113(16) 0.17560(13) 0.50199(10) 0.0190(3) Uani 1 1 d . . . . .
H27 H 0.1810 0.2369 0.4793 0.023 Uiso 1 1 calc R U . . .
C28 C 0.00531(18) 0.20834(18) 0.50251(12) 0.0321(4) Uani 1 1 d . . . . .
H28A H -0.0073 0.2309 0.4487 0.048 Uiso 1 1 calc DR U . . .
H28B H -0.0465 0.2685 0.5400 0.048 Uiso 1 1 calc DR U . . .
H28C H -0.0239 0.1467 0.5192 0.048 Uiso 1 1 calc R U . . .
C29 C 0.17103(19) 0.15535(16) 0.58757(10) 0.0264(4) Uani 1 1 d . . . . .
H29A H 0.2654 0.1301 0.5860 0.040 Uiso 1 1 calc R U . . .
H29B H 0.1343 0.1003 0.6129 0.040 Uiso 1 1 calc DR U . . .
H29C H 0.1260 0.2227 0.6184 0.040 Uiso 1 1 calc R U . . .


_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 O2 2.1296(11) . ?
Gd1 O5 2.3813(11) . ?
Gd1 C46 2.6904(17) . ?
Gd1 C45 2.6973(17) . ?
Gd1 C42 2.7006(18) . ?
Gd1 C44 2.7043(17) . ?
Gd1 C41 2.7068(18) . ?
Gd1 C38 2.7097(17) . ?
Gd1 C43 2.7176(17) . ?
Gd1 C47 2.7209(17) . ?
Gd1 C39 2.7292(17) . ?
Gd1 C40 2.7338(17) . ?
Si1 O2 1.5988(12) . ?
Si1 O3 1.6372(12) . ?
Si1 O4 1.6390(12) . ?
Si1 O1 1.6453(12) . ?
O4 C34 1.432(2) . ?
O3 C30 1.437(3) . ?
O3 C30B 1.440(8) . ?
C30 C33 1.517(6) . ?
C30 C32 1.518(5) . ?
C30 C31 1.547(5) . ?
C34 C36 1.512(3) . ?
C34 C35 1.526(2) . ?
C34 C37 1.529(3) . ?
C38 C42 1.404(3) . ?
C38 C39 1.416(2) . ?
C39 C40 1.411(3) . ?
C40 C41 1.406(3) . ?
C41 C42 1.416(3) . ?
C43 C47 1.404(3) . ?
C43 C44 1.416(3) . ?
C44 C45 1.403(3) . ?
C45 C46 1.414(3) . ?
C46 C47 1.408(3) . ?
Gd1A O2A 2.1304(15) . ?
Gd1A O1 2.240(2) . ?
Gd1A C42A 2.564(13) . ?
Gd1A C41A 2.595(14) . ?
Gd1A C46A 2.640(15) . ?
Gd1A C45A 2.682(14) . ?
Gd1A C47A 2.709(14) . ?
Gd1A C44A 2.726(14) . ?
Gd1A C38A 2.742(14) . ?
Gd1A C43A 2.752(13) . ?
Gd1A C40A 2.760(15) . ?
Gd1A C39A 2.842(14) . ?
Si1A O2A 1.5993(16) . ?
Si1A O5 1.699(4) . ?
Si1A O3A 1.735(11) . ?
Si1A O4A 1.776(12) . ?
O4A C34A 1.383(15) . ?
O3A C30A 1.398(15) . ?
C30A C32A 1.520(14) . ?
C30A C33A 1.527(14) . ?
C30A C31A 1.530(14) . ?
C34A C36A 1.516(14) . ?
C34A C35A 1.527(14) . ?
C34A C37A 1.529(14) . ?
C38A C42A 1.378(19) . ?
C38A C39A 1.392(18) . ?
C39A C40A 1.373(18) . ?
C40A C41A 1.351(19) . ?
C41A C42A 1.407(17) . ?
C43A C47A 1.353(18) . ?
C43A C44A 1.412(18) . ?
C44A C45A 1.366(19) . ?
C45A C46A 1.392(18) . ?
C46A C47A 1.383(18) . ?
C30B C33B 1.500(18) . ?
C30B C31B 1.505(16) . ?
C30B C32B 1.528(17) . ?
Al1 O1 1.7017(12) . ?
Al1 O5 1.7852(12) . ?
Al1 N2 1.8960(13) . ?
Al1 N1 1.9177(13) . ?
O1 H5' 0.839(10) . ?
O5 H5 0.837(5) . ?
N1 C2 1.3440(19) . ?
N1 C6 1.4548(19) . ?
N2 C4 1.3464(19) . ?
N2 C18 1.4529(18) . ?
C1 C2 1.513(2) . ?
C2 C3 1.399(2) . ?
C3 C4 1.390(2) . ?
C4 C5 1.510(2) . ?
C6 C7 1.412(2) . ?
C6 C11 1.415(2) . ?
C7 C8 1.400(2) . ?
C7 C15 1.522(2) . ?
C8 C9 1.378(3) . ?
C9 C10 1.385(3) . ?
C10 C11 1.396(2) . ?
C11 C12 1.532(2) . ?
C12 C14 1.533(2) . ?
C12 C13 1.535(2) . ?
C15 C16 1.530(2) . ?
C15 C17 1.542(2) . ?
C18 C19 1.403(2) . ?
C18 C23 1.411(2) . ?
C19 C20 1.401(2) . ?
C19 C27 1.517(2) . ?
C20 C21 1.385(2) . ?
C21 C22 1.383(2) . ?
C22 C23 1.397(2) . ?
C23 C24 1.524(2) . ?
C24 C26 1.530(2) . ?
C24 C25 1.538(2) . ?
C27 C28 1.527(2) . ?
C27 C29 1.537(2) . ?

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
O2 Gd1 O5 84.79(4) . . ?
O2 Gd1 C46 95.90(5) . . ?
O5 Gd1 C46 134.48(5) . . ?
O2 Gd1 C45 82.71(5) . . ?
O5 Gd1 C45 105.86(5) . . ?
C46 Gd1 C45 30.44(5) . . ?
O2 Gd1 C42 89.69(5) . . ?
O5 Gd1 C42 114.41(5) . . ?
C46 Gd1 C42 111.11(6) . . ?
C45 Gd1 C42 138.10(6) . . ?
O2 Gd1 C44 102.66(5) . . ?
O5 Gd1 C44 85.38(5) . . ?
C46 Gd1 C44 49.91(6) . . ?
C45 Gd1 C44 30.11(6) . . ?
C42 Gd1 C44 157.79(6) . . ?
O2 Gd1 C41 114.83(5) . . ?
O5 Gd1 C41 130.13(5) . . ?
C46 Gd1 C41 90.78(6) . . ?
C45 Gd1 C41 121.22(6) . . ?
C42 Gd1 C41 30.36(6) . . ?
C44 Gd1 C41 128.50(6) . . ?
O2 Gd1 C38 94.40(5) . . ?
O5 Gd1 C38 85.24(5) . . ?
C46 Gd1 C38 139.66(6) . . ?
C45 Gd1 C38 168.14(6) . . ?
C42 Gd1 C38 30.09(6) . . ?
C44 Gd1 C38 159.67(6) . . ?
C41 Gd1 C38 49.79(6) . . ?
O2 Gd1 C43 131.36(5) . . ?
O5 Gd1 C43 97.29(5) . . ?
C46 Gd1 C43 49.67(6) . . ?
C45 Gd1 C43 49.80(6) . . ?
C42 Gd1 C43 130.97(6) . . ?
C44 Gd1 C43 30.28(6) . . ?
C41 Gd1 C43 100.65(6) . . ?
C38 Gd1 C43 134.24(6) . . ?
O2 Gd1 C47 126.05(5) . . ?
O5 Gd1 C47 127.19(5) . . ?
C46 Gd1 C47 30.16(6) . . ?
C45 Gd1 C47 49.95(6) . . ?
C42 Gd1 C47 108.03(6) . . ?
C44 Gd1 C47 49.81(6) . . ?
C41 Gd1 C47 79.21(6) . . ?
C38 Gd1 C47 126.17(6) . . ?
C43 Gd1 C47 29.92(6) . . ?
O2 Gd1 C39 123.38(5) . . ?
O5 Gd1 C39 81.10(5) . . ?
C46 Gd1 C39 131.51(6) . . ?
C45 Gd1 C39 153.81(6) . . ?
C42 Gd1 C39 49.63(6) . . ?
C44 Gd1 C39 130.10(6) . . ?
C41 Gd1 C39 49.42(6) . . ?
C38 Gd1 C39 30.19(5) . . ?
C43 Gd1 C39 104.79(6) . . ?
C47 Gd1 C39 105.49(6) . . ?
O2 Gd1 C40 139.37(5) . . ?
O5 Gd1 C40 106.96(5) . . ?
C46 Gd1 C40 101.68(6) . . ?
C45 Gd1 C40 127.82(6) . . ?
C42 Gd1 C40 49.83(6) . . ?
C44 Gd1 C40 116.73(6) . . ?
C41 Gd1 C40 29.95(6) . . ?
C38 Gd1 C40 49.81(6) . . ?
C43 Gd1 C40 86.60(6) . . ?
C47 Gd1 C40 77.89(6) . . ?
C39 Gd1 C40 29.94(5) . . ?
O2 Si1 O3 112.60(6) . . ?
O2 Si1 O4 107.10(6) . . ?
O3 Si1 O4 108.79(7) . . ?
O2 Si1 O1 111.47(6) . . ?
O3 Si1 O1 106.62(6) . . ?
O4 Si1 O1 110.26(6) . . ?
Si1 O2 Gd1 140.02(7) . . ?
C34 O4 Si1 133.49(11) . . ?
C30 O3 Si1 131.1(2) . . ?
O3 C30 C33 109.8(4) . . ?
O3 C30 C32 110.0(3) . . ?
C33 C30 C32 112.7(6) . . ?
O3 C30 C31 105.5(3) . . ?
C33 C30 C31 107.7(7) . . ?
C32 C30 C31 110.9(3) . . ?
O4 C34 C36 109.87(15) . . ?
O4 C34 C35 105.72(14) . . ?
C36 C34 C35 110.63(16) . . ?
O4 C34 C37 110.00(15) . . ?
C36 C34 C37 110.77(18) . . ?
C35 C34 C37 109.73(16) . . ?
C42 C38 C39 107.80(16) . . ?
C42 C38 Gd1 74.60(10) . . ?
C39 C38 Gd1 75.67(10) . . ?
C40 C39 C38 108.33(16) . . ?
C40 C39 Gd1 75.21(10) . . ?
C38 C39 Gd1 74.15(9) . . ?
C41 C40 C39 107.54(17) . . ?
C41 C40 Gd1 73.96(10) . . ?
C39 C40 Gd1 74.85(10) . . ?
C40 C41 C42 108.44(17) . . ?
C40 C41 Gd1 76.09(10) . . ?
C42 C41 Gd1 74.58(10) . . ?
C38 C42 C41 107.90(17) . . ?
C38 C42 Gd1 75.31(10) . . ?
C41 C42 Gd1 75.06(10) . . ?
C47 C43 C44 108.23(17) . . ?
C47 C43 Gd1 75.17(10) . . ?
C44 C43 Gd1 74.34(10) . . ?
C45 C44 C43 107.94(16) . . ?
C45 C44 Gd1 74.67(10) . . ?
C43 C44 Gd1 75.38(10) . . ?
C44 C45 C46 107.79(17) . . ?
C44 C45 Gd1 75.22(10) . . ?
C46 C45 Gd1 74.51(10) . . ?
C47 C46 C45 108.28(16) . . ?
C47 C46 Gd1 76.12(10) . . ?
C45 C46 Gd1 75.05(10) . . ?
C43 C47 C46 107.75(17) . . ?
C43 C47 Gd1 74.91(10) . . ?
C46 C47 Gd1 73.72(10) . . ?
O2A Gd1A O1 72.8(2) . . ?
O2A Gd1A C42A 107.4(4) . . ?
O1 Gd1A C42A 78.9(6) . . ?
O2A Gd1A C41A 138.4(5) . . ?
O1 Gd1A C41A 96.0(7) . . ?
C42A Gd1A C41A 31.7(4) . . ?
O2A Gd1A C46A 99.6(6) . . ?
O1 Gd1A C46A 129.4(6) . . ?
C42A Gd1A C46A 146.2(6) . . ?
C41A Gd1A C46A 116.9(6) . . ?
O2A Gd1A C45A 82.2(6) . . ?
O1 Gd1A C45A 100.5(6) . . ?
C42A Gd1A C45A 169.5(6) . . ?
C41A Gd1A C45A 139.3(6) . . ?
C46A Gd1A C45A 30.3(4) . . ?
O2A Gd1A C47A 129.5(6) . . ?
O1 Gd1A C47A 129.4(4) . . ?
C42A Gd1A C47A 120.3(5) . . ?
C41A Gd1A C47A 88.9(6) . . ?
C46A Gd1A C47A 29.9(4) . . ?
C45A Gd1A C47A 52.2(5) . . ?
O2A Gd1A C44A 100.9(6) . . ?
O1 Gd1A C44A 84.7(6) . . ?
C42A Gd1A C44A 141.2(7) . . ?
C41A Gd1A C44A 118.2(7) . . ?
C46A Gd1A C44A 46.7(6) . . ?
C45A Gd1A C44A 29.2(4) . . ?
C47A Gd1A C44A 50.0(6) . . ?
O2A Gd1A C38A 90.9(6) . . ?
O1 Gd1A C38A 97.3(6) . . ?
C42A Gd1A C38A 29.9(4) . . ?
C41A Gd1A C38A 50.0(6) . . ?
C46A Gd1A C38A 133.1(8) . . ?
C45A Gd1A C38A 158.0(8) . . ?
C47A Gd1A C38A 122.6(6) . . ?
C44A Gd1A C38A 168.1(7) . . ?
O2A Gd1A C43A 129.7(6) . . ?
O1 Gd1A C43A 100.68(18) . . ?
C42A Gd1A C43A 120.5(5) . . ?
C41A Gd1A C43A 91.3(6) . . ?
C46A Gd1A C43A 45.7(6) . . ?
C45A Gd1A C43A 49.2(6) . . ?
C47A Gd1A C43A 28.7(4) . . ?
C44A Gd1A C43A 29.9(4) . . ?
C38A Gd1A C43A 138.9(6) . . ?
O2A Gd1A C40A 136.3(6) . . ?
O1 Gd1A C40A 124.7(7) . . ?
C42A Gd1A C40A 50.6(6) . . ?
C41A Gd1A C40A 29.0(4) . . ?
C46A Gd1A C40A 95.7(6) . . ?
C45A Gd1A C40A 124.9(6) . . ?
C47A Gd1A C40A 73.9(5) . . ?
C44A Gd1A C40A 119.0(6) . . ?
C38A Gd1A C40A 50.5(5) . . ?
C43A Gd1A C40A 89.2(6) . . ?
O2A Gd1A C39A 108.0(6) . . ?
O1 Gd1A C39A 124.0(6) . . ?
C42A Gd1A C39A 46.5(6) . . ?
C41A Gd1A C39A 45.3(6) . . ?
C46A Gd1A C39A 106.1(7) . . ?
C45A Gd1A C39A 135.5(8) . . ?
C47A Gd1A C39A 94.3(6) . . ?
C44A Gd1A C39A 143.9(6) . . ?
C38A Gd1A C39A 28.8(4) . . ?
C43A Gd1A C39A 115.5(6) . . ?
C40A Gd1A C39A 28.3(4) . . ?
O2A Si1A O5 120.0(4) . . ?
O2A Si1A O3A 113.4(5) . . ?
O5 Si1A O3A 107.5(5) . . ?
O2A Si1A O4A 110.4(6) . . ?
O5 Si1A O4A 105.7(5) . . ?
O3A Si1A O4A 97.1(9) . . ?
Si1A O2A Gd1A 141.1(5) . . ?
C34A O4A Si1A 135.0(16) . . ?
C30A O3A Si1A 134.8(13) . . ?
O3A C30A C32A 106.3(17) . . ?
O3A C30A C33A 106.5(16) . . ?
C32A C30A C33A 112.0(17) . . ?
O3A C30A C31A 105.5(15) . . ?
C32A C30A C31A 115.3(18) . . ?
C33A C30A C31A 110.6(16) . . ?
O4A C34A C36A 108.2(18) . . ?
O4A C34A C35A 105.9(17) . . ?
C36A C34A C35A 112.4(18) . . ?
O4A C34A C37A 105.1(17) . . ?
C36A C34A C37A 113.8(18) . . ?
C35A C34A C37A 110.8(17) . . ?
C42A C38A C39A 101.7(16) . . ?
C42A C38A Gd1A 67.9(7) . . ?
C39A C38A Gd1A 79.6(8) . . ?
C40A C39A C38A 116.2(17) . . ?
C40A C39A Gd1A 72.5(8) . . ?
C38A C39A Gd1A 71.6(8) . . ?
C41A C40A C39A 101.4(17) . . ?
C41A C40A Gd1A 68.7(8) . . ?
C39A C40A Gd1A 79.2(8) . . ?
C40A C41A C42A 111.8(17) . . ?
C40A C41A Gd1A 82.3(9) . . ?
C42A C41A Gd1A 73.0(8) . . ?
C38A C42A C41A 108.5(17) . . ?
C38A C42A Gd1A 82.3(8) . . ?
C41A C42A Gd1A 75.4(7) . . ?
C47A C43A C44A 112.1(16) . . ?
C47A C43A Gd1A 73.9(8) . . ?
C44A C43A Gd1A 74.0(8) . . ?
C45A C44A C43A 109.1(16) . . ?
C45A C44A Gd1A 73.6(8) . . ?
C43A C44A Gd1A 76.1(7) . . ?
C44A C45A C46A 101.1(16) . . ?
C44A C45A Gd1A 77.1(8) . . ?
C46A C45A Gd1A 73.2(8) . . ?
C47A C46A C45A 117.4(18) . . ?
C47A C46A Gd1A 77.8(8) . . ?
C45A C46A Gd1A 76.5(8) . . ?
C43A C47A C46A 100.0(16) . . ?
C43A C47A Gd1A 77.4(8) . . ?
C46A C47A Gd1A 72.3(8) . . ?
C33B C30B C31B 115.1(18) . . ?
C33B C30B C32B 102.9(19) . . ?
C31B C30B C32B 110.9(9) . . ?
O1 Al1 O5 105.03(6) . . ?
O1 Al1 N2 122.10(6) . . ?
O5 Al1 N2 103.46(6) . . ?
O1 Al1 N1 113.90(6) . . ?
O5 Al1 N1 116.48(6) . . ?
N2 Al1 N1 96.05(6) . . ?
H5' O1 Al1 120(2) . . ?
Si1 O1 Al1 139.20(8) . . ?
H5' O1 Gd1A 88(2) . . ?
Al1 O1 Gd1A 151.76(8) . . ?
H5 O5 Al1 112.9(16) . . ?
Si1A O5 Al1 119.82(19) . . ?
H5 O5 Gd1 112.1(16) . . ?
Al1 O5 Gd1 133.28(6) . . ?
C2 N1 C6 118.03(12) . . ?
C2 N1 Al1 122.30(10) . . ?
C6 N1 Al1 119.20(10) . . ?
C4 N2 C18 115.96(12) . . ?
C4 N2 Al1 123.41(10) . . ?
C18 N2 Al1 120.35(9) . . ?
N1 C2 C3 123.69(14) . . ?
N1 C2 C1 121.73(14) . . ?
C3 C2 C1 114.56(14) . . ?
C4 C3 C2 127.16(14) . . ?
N2 C4 C3 122.77(14) . . ?
N2 C4 C5 120.53(13) . . ?
C3 C4 C5 116.66(14) . . ?
C7 C6 C11 121.64(14) . . ?
C7 C6 N1 119.23(13) . . ?
C11 C6 N1 119.13(13) . . ?
C8 C7 C6 117.60(15) . . ?
C8 C7 C15 119.20(15) . . ?
C6 C7 C15 123.14(15) . . ?
C9 C8 C7 121.41(16) . . ?
C8 C9 C10 120.17(16) . . ?
C9 C10 C11 121.35(16) . . ?
C10 C11 C6 117.59(15) . . ?
C10 C11 C12 120.60(14) . . ?
C6 C11 C12 121.75(14) . . ?
C11 C12 C14 112.58(13) . . ?
C11 C12 C13 113.47(15) . . ?
C14 C12 C13 107.67(14) . . ?
C7 C15 C16 112.78(15) . . ?
C7 C15 C17 111.02(15) . . ?
C16 C15 C17 108.83(14) . . ?
C19 C18 C23 121.47(14) . . ?
C19 C18 N2 120.64(13) . . ?
C23 C18 N2 117.86(13) . . ?
C20 C19 C18 118.17(14) . . ?
C20 C19 C27 119.52(14) . . ?
C18 C19 C27 122.31(14) . . ?
C21 C20 C19 121.01(15) . . ?
C22 C21 C20 120.12(15) . . ?
C21 C22 C23 121.18(15) . . ?
C22 C23 C18 118.04(14) . . ?
C22 C23 C24 119.41(14) . . ?
C18 C23 C24 122.47(13) . . ?
C23 C24 C26 110.29(14) . . ?
C23 C24 C25 112.86(13) . . ?
C26 C24 C25 109.99(14) . . ?
C19 C27 C28 110.21(14) . . ?
C19 C27 C29 111.91(14) . . ?
C28 C27 C29 110.50(14) . . ?

_refine_diff_density_max         1.170
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.075

_chemical_properties_physical    ', Moisture-sensitive'
####################################################################### 
# 
# 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_Comp3
_database_code_depnum_ccdc_archive 'CCDC 1537092'
_audit_update_record             
;
2017-03-10 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_Comp3               
;
PROBLEM: D-H Without Acceptor       O5     --  H5     ...     Please Check 
RESPONSE: The H5 is not involved in any hydrogen bonding. 
;
# end Validation Reply Form  
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H76 Al N2 Nd O5 Si, 0.5 (C7 H8)'
_chemical_formula_sum            'C55.50 H80 Al N2 Nd O5 Si'
_chemical_formula_weight         1054.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3004(6)
_cell_length_b                   14.3557(6)
_cell_length_c                   16.0951(6)
_cell_angle_alpha                67.054(1)
_cell_angle_beta                 77.662(1)
_cell_angle_gamma                63.143(1)
_cell_volume                     2711.71(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9706
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      25.04

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.042
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7022
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS 2008/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            70954
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.689
_diffrn_reflns_theta_max         25.038
_diffrn_reflns_theta_full        25.038
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9578
_reflns_number_gt                9289
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+1.6183P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic-phasing
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9578
_refine_ls_number_parameters     710
_refine_ls_number_restraints     432
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0164
_refine_ls_wR_factor_ref         0.0414
_refine_ls_wR_factor_gt          0.0409
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.56686(2) 0.69820(2) 0.12406(2) 0.01560(3) Uani 1 1 d . . . . .
Si1 Si 0.76491(3) 0.39375(3) 0.25590(3) 0.01345(8) Uani 1 1 d . . . . .
Al1 Al 0.70764(3) 0.22866(3) 0.22506(3) 0.01193(8) Uani 1 1 d . . . . .
O1 O 0.76228(7) 0.27559(8) 0.27745(6) 0.0144(2) Uani 1 1 d . . . . .
O2 O 0.66232(8) 0.49084(8) 0.19363(7) 0.0157(2) Uani 1 1 d D . . . .
H2 H 0.6429(13) 0.4597(13) 0.1720(11) 0.024 Uiso 1 1 d D U . . .
O3 O 0.75921(8) 0.42302(8) 0.34457(7) 0.0193(2) Uani 1 1 d . . . . .
O4 O 0.86538(8) 0.40908(8) 0.19316(7) 0.0179(2) Uani 1 1 d . . . . .
O5 O 0.63108(8) 0.34901(8) 0.14492(7) 0.0156(2) Uani 1 1 d D . . . .
H5 H 0.5953(12) 0.3514(15) 0.1109(10) 0.023 Uiso 1 1 d D U . . .
N1 N 0.62589(9) 0.15092(10) 0.29802(8) 0.0139(2) Uani 1 1 d . . . . .
N2 N 0.80575(9) 0.11802(10) 0.17786(8) 0.0145(2) Uani 1 1 d . . . . .
C1 C 0.52851(12) 0.04083(13) 0.31035(11) 0.0224(3) Uani 1 1 d . . . . .
H1A H 0.5178 0.0312 0.3749 0.034 Uiso 1 1 calc R U . . .
H1B H 0.5472 -0.0299 0.3024 0.034 Uiso 1 1 calc R U . . .
H1C H 0.4637 0.0964 0.2796 0.034 Uiso 1 1 calc R U . . .
C2 C 0.61580(11) 0.07900(12) 0.27068(10) 0.0160(3) Uani 1 1 d . . . . .
C3 C 0.68406(11) 0.03484(12) 0.20613(10) 0.0167(3) Uani 1 1 d . . . . .
H3 H 0.6649 -0.0082 0.1863 0.020 Uiso 1 1 calc R U . . .
C4 C 0.77692(11) 0.04648(12) 0.16749(9) 0.0161(3) Uani 1 1 d . . . . .
C5 C 0.84722(12) -0.02760(13) 0.11365(11) 0.0243(3) Uani 1 1 d . . . . .
H5A H 0.8105 -0.0666 0.1055 0.036 Uiso 1 1 calc R U . . .
H5B H 0.9113 -0.0818 0.1460 0.036 Uiso 1 1 calc R U . . .
H5C H 0.8656 0.0174 0.0545 0.036 Uiso 1 1 calc R U . . .
C6 C 0.56064(11) 0.18042(12) 0.37429(9) 0.0152(3) Uani 1 1 d . . . . .
C7 C 0.45881(11) 0.26425(12) 0.36151(10) 0.0166(3) Uani 1 1 d . . . . .
C8 C 0.40184(12) 0.29410(13) 0.43619(10) 0.0207(3) Uani 1 1 d . . . . .
H8 H 0.3333 0.3521 0.4287 0.025 Uiso 1 1 calc R U . . .
C9 C 0.44344(13) 0.24085(13) 0.52038(10) 0.0225(3) Uani 1 1 d . . . . .
H9 H 0.4032 0.2615 0.5704 0.027 Uiso 1 1 calc R U . . .
C10 C 0.54357(12) 0.15740(13) 0.53205(10) 0.0205(3) Uani 1 1 d . . . . .
H10 H 0.5714 0.1215 0.5904 0.025 Uiso 1 1 calc R U . . .
C11 C 0.60470(12) 0.12467(12) 0.46016(10) 0.0173(3) Uani 1 1 d . . . . .
C12 C 0.71465(12) 0.03169(13) 0.47480(10) 0.0220(3) Uani 1 1 d . . . . .
H12 H 0.7621 0.0565 0.4246 0.026 Uiso 1 1 calc R U . . .
C13 C 0.75913(14) 0.00471(15) 0.56410(11) 0.0307(4) Uani 1 1 d . . . . .
H13A H 0.7213 -0.0315 0.6146 0.046 Uiso 1 1 calc R U . . .
H13B H 0.7507 0.0734 0.5702 0.046 Uiso 1 1 calc R U . . .
H13C H 0.8338 -0.0450 0.5645 0.046 Uiso 1 1 calc R U . . .
C14 C 0.71962(14) -0.07609(13) 0.47169(12) 0.0305(4) Uani 1 1 d . . . . .
H14A H 0.6680 -0.0980 0.5158 0.046 Uiso 1 1 calc R U . . .
H14B H 0.7901 -0.1348 0.4862 0.046 Uiso 1 1 calc R U . . .
H14C H 0.7040 -0.0641 0.4110 0.046 Uiso 1 1 calc R U . . .
C15 C 0.40591(11) 0.32417(13) 0.27135(10) 0.0190(3) Uani 1 1 d . . . . .
H15 H 0.4539 0.2892 0.2266 0.023 Uiso 1 1 calc R U . . .
C16 C 0.38582(13) 0.44690(13) 0.23572(11) 0.0260(3) Uani 1 1 d . . . . .
H16A H 0.4523 0.4537 0.2300 0.039 Uiso 1 1 calc R U . . .
H16B H 0.3373 0.4831 0.2779 0.039 Uiso 1 1 calc R U . . .
H16C H 0.3550 0.4825 0.1765 0.039 Uiso 1 1 calc R U . . .
C17 C 0.30188(12) 0.31365(15) 0.27925(11) 0.0270(4) Uani 1 1 d . . . . .
H17A H 0.2525 0.3507 0.3206 0.040 Uiso 1 1 calc R U . . .
H17B H 0.3146 0.2351 0.3026 0.040 Uiso 1 1 calc R U . . .
H17C H 0.2722 0.3485 0.2196 0.040 Uiso 1 1 calc R U . . .
C18 C 0.91315(11) 0.10644(12) 0.15063(10) 0.0161(3) Uani 1 1 d . . . . .
C19 C 0.99299(12) 0.02264(12) 0.20938(10) 0.0196(3) Uani 1 1 d . . . . .
C20 C 1.09616(12) 0.01070(13) 0.18283(11) 0.0240(3) Uani 1 1 d . . . . .
H20 H 1.1514 -0.0459 0.2212 0.029 Uiso 1 1 calc R U . . .
C21 C 1.11903(12) 0.08013(13) 0.10136(11) 0.0238(3) Uani 1 1 d . . . . .
H21 H 1.1897 0.0710 0.0843 0.029 Uiso 1 1 calc R U . . .
C22 C 1.03973(12) 0.16266(13) 0.04475(10) 0.0210(3) Uani 1 1 d . . . . .
H22 H 1.0565 0.2103 -0.0107 0.025 Uiso 1 1 calc R U . . .
C23 C 0.93516(11) 0.17752(12) 0.06753(10) 0.0176(3) Uani 1 1 d . . . . .
C24 C 0.85171(12) 0.26715(13) 0.00070(10) 0.0206(3) Uani 1 1 d . . . . .
H24 H 0.7820 0.2669 0.0278 0.025 Uiso 1 1 calc R U . . .
C25 C 0.84719(14) 0.38204(13) -0.01831(11) 0.0291(4) Uani 1 1 d . . . . .
H25A H 0.8325 0.3975 0.0384 0.044 Uiso 1 1 calc R U . . .
H25B H 0.7915 0.4380 -0.0600 0.044 Uiso 1 1 calc R U . . .
H25C H 0.9147 0.3842 -0.0455 0.044 Uiso 1 1 calc R U . . .
C26 C 0.87146(14) 0.24414(15) -0.08827(11) 0.0297(4) Uani 1 1 d . . . . .
H26A H 0.8722 0.1714 -0.0762 0.045 Uiso 1 1 calc R U . . .
H26B H 0.9393 0.2447 -0.1162 0.045 Uiso 1 1 calc R U . . .
H26C H 0.8155 0.3016 -0.1293 0.045 Uiso 1 1 calc R U . . .
C27 C 0.97161(12) -0.05350(13) 0.30142(11) 0.0233(3) Uani 1 1 d . . . . .
H27 H 0.8973 -0.0437 0.3046 0.028 Uiso 1 1 calc R U . . .
C28 C 0.98392(13) -0.02031(14) 0.37685(11) 0.0266(3) Uani 1 1 d . . . . .
H28A H 0.9685 -0.0686 0.4355 0.040 Uiso 1 1 calc R U . . .
H28B H 0.9351 0.0569 0.3688 0.040 Uiso 1 1 calc R U . . .
H28C H 1.0560 -0.0280 0.3744 0.040 Uiso 1 1 calc R U . . .
C29 C 1.04308(16) -0.17613(14) 0.31562(12) 0.0347(4) Uani 1 1 d . . . . .
H29A H 1.0240 -0.2223 0.3738 0.052 Uiso 1 1 calc R U . . .
H29B H 1.1163 -0.1883 0.3153 0.052 Uiso 1 1 calc R U . . .
H29C H 1.0346 -0.1961 0.2669 0.052 Uiso 1 1 calc R U . . .
C30 C 0.72427(13) 0.38374(13) 0.43780(10) 0.0236(3) Uani 1 1 d . . . . .
C31 C 0.72944(17) 0.45746(16) 0.48190(12) 0.0377(4) Uani 1 1 d . . . . .
H31A H 0.7087 0.4334 0.5462 0.057 Uiso 1 1 calc R U . . .
H31B H 0.6817 0.5345 0.4526 0.057 Uiso 1 1 calc R U . . .
H31C H 0.8013 0.4520 0.4754 0.057 Uiso 1 1 calc R U . . .
C32 C 0.61341(15) 0.39417(17) 0.44290(12) 0.0362(4) Uani 1 1 d . . . . .
H32A H 0.5906 0.3672 0.5063 0.054 Uiso 1 1 calc R U . . .
H32B H 0.6110 0.3499 0.4105 0.054 Uiso 1 1 calc R U . . .
H32C H 0.5666 0.4721 0.4152 0.054 Uiso 1 1 calc R U . . .
C33 C 0.79919(18) 0.26437(15) 0.48092(12) 0.0438(5) Uani 1 1 d . . . . .
H33A H 0.7785 0.2379 0.5450 0.066 Uiso 1 1 calc R U . . .
H33B H 0.8706 0.2598 0.4752 0.066 Uiso 1 1 calc R U . . .
H33C H 0.7969 0.2182 0.4504 0.066 Uiso 1 1 calc R U . . .
C34 C 0.97489(12) 0.36498(13) 0.21338(11) 0.0229(3) Uani 1 1 d . . . . .
C35 C 1.01271(13) 0.24275(14) 0.26897(12) 0.0308(4) Uani 1 1 d . . . . .
H35A H 0.9747 0.2336 0.3279 0.046 Uiso 1 1 calc R U . . .
H35B H 1.0880 0.2118 0.2775 0.046 Uiso 1 1 calc R U . . .
H35C H 0.9998 0.2038 0.2374 0.046 Uiso 1 1 calc R U . . .
C36 C 1.03475(13) 0.38144(15) 0.12239(12) 0.0299(4) Uani 1 1 d . . . . .
H36A H 1.1092 0.3557 0.1316 0.045 Uiso 1 1 calc R U . . .
H36B H 1.0065 0.4603 0.0858 0.045 Uiso 1 1 calc R U . . .
H36C H 1.0272 0.3389 0.0911 0.045 Uiso 1 1 calc R U . . .
C37 C 0.98630(13) 0.42992(16) 0.26293(13) 0.0338(4) Uani 1 1 d . . . . .
H37A H 1.0600 0.4001 0.2767 0.051 Uiso 1 1 calc R U . . .
H37B H 0.9431 0.4235 0.3193 0.051 Uiso 1 1 calc R U . . .
H37C H 0.9632 0.5081 0.2248 0.051 Uiso 1 1 calc R U . . .
C38 C 0.52179(15) 0.78877(14) -0.05674(11) 0.0325(4) Uani 1 1 d . . . . .
H38 H 0.5207 0.8609 -0.0856 0.039 Uiso 1 1 calc R U . . .
C39 C 0.43600(15) 0.76421(16) -0.01292(12) 0.0364(4) Uani 1 1 d . . . . .
H39 H 0.3663 0.8164 -0.0072 0.044 Uiso 1 1 calc R U . . .
C40 C 0.47179(16) 0.64762(16) 0.02127(12) 0.0361(4) Uani 1 1 d . . . . .
H40 H 0.4306 0.6073 0.0549 0.043 Uiso 1 1 calc R U . . .
C41 C 0.57836(17) 0.60221(15) -0.00307(11) 0.0346(4) Uani 1 1 d . . . . .
H41 H 0.6221 0.5254 0.0106 0.041 Uiso 1 1 calc R U . . .
C42 C 0.60997(16) 0.68857(15) -0.05088(11) 0.0327(4) Uani 1 1 d . . . . .
H42 H 0.6787 0.6810 -0.0751 0.039 Uiso 1 1 calc R U . . .
C43 C 0.43417(18) 0.82460(18) 0.23021(15) 0.0498(6) Uani 1 1 d . . . . .
H43 H 0.4489 0.8843 0.2267 0.060 Uiso 1 1 calc R U . . .
C44 C 0.47553(17) 0.71578(17) 0.29150(13) 0.0391(5) Uani 1 1 d . . . . .
H44 H 0.5240 0.6883 0.3364 0.047 Uiso 1 1 calc R U . . .
C45 C 0.43231(14) 0.65530(17) 0.27431(12) 0.0335(4) Uani 1 1 d . . . . .
H45 H 0.4460 0.5794 0.3061 0.040 Uiso 1 1 calc R U . . .
C46 C 0.36590(14) 0.72494(19) 0.20280(14) 0.0431(5) Uani 1 1 d . . . . .
H46 H 0.3265 0.7052 0.1772 0.052 Uiso 1 1 calc R U . . .
C47 C 0.36777(16) 0.82915(19) 0.17564(16) 0.0529(6) Uani 1 1 d . . . . .
H47 H 0.3299 0.8927 0.1278 0.064 Uiso 1 1 calc R U . . .
C48 C 0.74756(14) 0.68087(15) 0.17882(14) 0.0344(4) Uani 1 1 d . . . . .
H48 H 0.7779 0.6183 0.2303 0.041 Uiso 1 1 calc R U . . .
C49 C 0.67310(15) 0.78518(15) 0.17967(14) 0.0362(4) Uani 1 1 d . . . . .
H49 H 0.6445 0.8063 0.2318 0.043 Uiso 1 1 calc R U . . .
C50 C 0.64757(16) 0.85398(15) 0.08941(14) 0.0395(5) Uani 1 1 d . . . . .
H50 H 0.5979 0.9290 0.0701 0.047 Uiso 1 1 calc R U . . .
C51 C 0.70894(16) 0.79132(17) 0.03386(14) 0.0408(5) Uani 1 1 d . . . . .
H51 H 0.7091 0.8172 -0.0302 0.049 Uiso 1 1 calc R U . . .
C52 C 0.76989(14) 0.68445(16) 0.08823(14) 0.0380(4) Uani 1 1 d . . . . .
H52 H 0.8178 0.6248 0.0678 0.046 Uiso 1 1 calc R U . . .
C53 C 0.0585(12) 0.3953(14) 0.5829(11) 0.053(3) Uani 0.383(4) 1 d D U P A -1
C54 C 0.1014(12) 0.4085(12) 0.4960(9) 0.048(2) Uani 0.383(4) 1 d D U P A -1
H54 H 0.1687 0.3550 0.4862 0.058 Uiso 0.383(4) 1 calc R U P A -1
C55 C 0.0498(11) 0.4967(12) 0.4229(9) 0.045(3) Uani 0.383(4) 1 d D U P A -1
H55 H 0.0807 0.5020 0.3637 0.054 Uiso 0.383(4) 1 calc R U P A -1
C56 C -0.0478(11) 0.5784(11) 0.4354(8) 0.046(2) Uani 0.383(4) 1 d D U P A -1
H56 H -0.0848 0.6389 0.3855 0.055 Uiso 0.383(4) 1 calc R U P A -1
C57 C -0.0893(12) 0.5680(13) 0.5238(9) 0.046(2) Uani 0.383(4) 1 d D U P A -1
H57 H -0.1535 0.6245 0.5348 0.055 Uiso 0.383(4) 1 calc R U P A -1
C58 C -0.0371(11) 0.4754(12) 0.5960(9) 0.048(2) Uani 0.383(4) 1 d D U P A -1
H58 H -0.0682 0.4677 0.6553 0.058 Uiso 0.383(4) 1 calc R U P A -1
C59 C 0.1157(7) 0.3129(8) 0.6500(6) 0.071(2) Uani 0.383(4) 1 d D U P A -1
H59A H 0.1394 0.2428 0.6391 0.107 Uiso 0.383(4) 1 calc R U P A -1
H59B H 0.0735 0.3099 0.7068 0.107 Uiso 0.383(4) 1 calc R U P A -1
H59C H 0.1768 0.3247 0.6538 0.107 Uiso 0.383(4) 1 calc R U P A -1
C53A C 0.0353(12) 0.4727(16) 0.5181(11) 0.046(3) Uani 0.117(4) 1 d D U P A -2
C54A C 0.0752(14) 0.495(3) 0.4301(14) 0.047(4) Uani 0.117(4) 1 d D U P A -2
H54A H 0.1460 0.4510 0.4177 0.056 Uiso 0.117(4) 1 calc R U P A -2
C55A C 0.0156(14) 0.5808(18) 0.3595(11) 0.050(3) Uani 0.117(4) 1 d D U P A -2
H55A H 0.0463 0.5953 0.2999 0.059 Uiso 0.117(4) 1 calc R U P A -2
C56A C -0.0895(17) 0.646(2) 0.3751(13) 0.049(4) Uani 0.117(4) 1 d D U P A -2
H56A H -0.1341 0.6985 0.3267 0.059 Uiso 0.117(4) 1 calc R U P A -2
C57A C -0.1263(13) 0.6303(18) 0.4651(14) 0.049(3) Uani 0.117(4) 1 d D U P A -2
H57A H -0.1924 0.6823 0.4790 0.059 Uiso 0.117(4) 1 calc R U P A -2
C58A C -0.0669(19) 0.539(3) 0.5349(14) 0.052(4) Uani 0.117(4) 1 d D U P A -2
H58A H -0.0974 0.5224 0.5944 0.062 Uiso 0.117(4) 1 calc R U P A -2
C59A C 0.0957(18) 0.385(3) 0.5809(19) 0.055(5) Uani 0.117(4) 1 d D U P A -2
H59D H 0.1267 0.3206 0.5603 0.082 Uiso 0.117(4) 1 calc R U P A -2
H59E H 0.0534 0.3691 0.6369 0.082 Uiso 0.117(4) 1 calc R U P A -2
H59F H 0.1517 0.3994 0.5919 0.082 Uiso 0.117(4) 1 calc R U P 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
Nd1 O2 2.5221(10) . ?
Nd1 C52 2.7672(17) . ?
Nd1 C38 2.7692(16) . ?
Nd1 C47 2.7748(18) . ?
Nd1 C51 2.7755(18) . ?
Nd1 C50 2.7802(17) . ?
Nd1 C43 2.7808(18) . ?
Nd1 C48 2.7817(17) . ?
Nd1 C44 2.7857(17) . ?
Nd1 C39 2.7916(16) . ?
Nd1 C42 2.7950(16) . ?
Nd1 C49 2.7991(17) . ?
Si1 O1 1.6102(10) . ?
Si1 O3 1.6145(10) . ?
Si1 O4 1.6202(10) . ?
Si1 O2 1.6707(10) . ?
Al1 O1 1.7250(10) . ?
Al1 O5 1.7333(10) . ?
Al1 N2 1.8815(12) . ?
Al1 N1 1.8871(12) . ?
O2 H2 0.821(9) . ?
O3 C30 1.4469(18) . ?
O4 C34 1.4562(17) . ?
O5 H5 0.808(9) . ?
N1 C2 1.3403(18) . ?
N1 C6 1.4545(18) . ?
N2 C4 1.3410(19) . ?
N2 C18 1.4550(18) . ?
C1 C2 1.507(2) . ?
C2 C3 1.398(2) . ?
C3 C4 1.395(2) . ?
C4 C5 1.508(2) . ?
C6 C7 1.401(2) . ?
C6 C11 1.415(2) . ?
C7 C8 1.400(2) . ?
C7 C15 1.525(2) . ?
C8 C9 1.378(2) . ?
C9 C10 1.382(2) . ?
C10 C11 1.394(2) . ?
C11 C12 1.525(2) . ?
C12 C13 1.534(2) . ?
C12 C14 1.536(2) . ?
C15 C16 1.530(2) . ?
C15 C17 1.536(2) . ?
C18 C23 1.405(2) . ?
C18 C19 1.407(2) . ?
C19 C20 1.396(2) . ?
C19 C27 1.526(2) . ?
C20 C21 1.383(2) . ?
C21 C22 1.381(2) . ?
C22 C23 1.398(2) . ?
C23 C24 1.523(2) . ?
C24 C25 1.529(2) . ?
C24 C26 1.533(2) . ?
C27 C28 1.533(2) . ?
C27 C29 1.535(2) . ?
C30 C32 1.511(2) . ?
C30 C33 1.516(2) . ?
C30 C31 1.519(2) . ?
C34 C35 1.516(2) . ?
C34 C37 1.518(2) . ?
C34 C36 1.520(2) . ?
C38 C39 1.398(3) . ?
C38 C42 1.405(3) . ?
C39 C40 1.412(3) . ?
C40 C41 1.395(3) . ?
C41 C42 1.395(3) . ?
C43 C47 1.390(3) . ?
C43 C44 1.406(3) . ?
C44 C45 1.399(3) . ?
C45 C46 1.392(3) . ?
C46 C47 1.397(3) . ?
C48 C49 1.395(3) . ?
C48 C52 1.410(3) . ?
C49 C50 1.415(3) . ?
C50 C51 1.399(3) . ?
C51 C52 1.397(3) . ?
C53 C59 1.320(19) . ?
C53 C58 1.371(10) . ?
C53 C54 1.379(10) . ?
C54 C55 1.378(10) . ?
C55 C56 1.396(10) . ?
C56 C57 1.397(10) . ?
C57 C58 1.395(10) . ?
C53A C59A 1.32(2) . ?
C53A C58A 1.374(13) . ?
C53A C54A 1.378(13) . ?
C54A C55A 1.380(13) . ?
C55A C56A 1.396(13) . ?
C56A C57A 1.397(13) . ?
C57A C58A 1.400(13) . ?

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
O2 Nd1 C52 81.86(5) . . ?
O2 Nd1 C38 119.11(4) . . ?
C52 Nd1 C38 93.60(6) . . ?
O2 Nd1 C47 126.34(6) . . ?
C52 Nd1 C47 141.59(7) . . ?
C38 Nd1 C47 93.08(7) . . ?
O2 Nd1 C51 110.12(5) . . ?
C52 Nd1 C51 29.19(6) . . ?
C38 Nd1 C51 73.82(6) . . ?
C47 Nd1 C51 120.06(7) . . ?
O2 Nd1 C50 126.21(5) . . ?
C52 Nd1 C50 48.34(6) . . ?
C38 Nd1 C50 87.37(6) . . ?
C47 Nd1 C50 94.33(7) . . ?
C51 Nd1 C50 29.17(6) . . ?
O2 Nd1 C43 120.45(5) . . ?
C52 Nd1 C43 117.46(7) . . ?
C38 Nd1 C43 115.21(6) . . ?
C47 Nd1 C43 28.99(7) . . ?
C51 Nd1 C43 106.53(7) . . ?
C50 Nd1 C43 77.40(7) . . ?
O2 Nd1 C48 78.74(4) . . ?
C52 Nd1 C48 29.44(6) . . ?
C38 Nd1 C48 120.96(6) . . ?
C47 Nd1 C48 122.00(7) . . ?
C51 Nd1 C48 48.14(6) . . ?
C50 Nd1 C48 48.27(5) . . ?
C43 Nd1 C48 93.51(7) . . ?
O2 Nd1 C44 91.21(5) . . ?
C52 Nd1 C44 116.00(6) . . ?
C38 Nd1 C44 140.97(6) . . ?
C47 Nd1 C44 47.90(7) . . ?
C51 Nd1 C44 120.71(6) . . ?
C50 Nd1 C44 93.84(6) . . ?
C43 Nd1 C44 29.26(6) . . ?
C48 Nd1 C44 86.70(6) . . ?
O2 Nd1 C39 113.98(5) . . ?
C52 Nd1 C39 122.23(6) . . ?
C38 Nd1 C39 29.11(6) . . ?
C47 Nd1 C39 73.73(7) . . ?
C51 Nd1 C39 102.35(6) . . ?
C50 Nd1 C39 110.02(6) . . ?
C43 Nd1 C39 101.60(7) . . ?
C48 Nd1 C39 150.05(6) . . ?
C44 Nd1 C39 118.53(6) . . ?
O2 Nd1 C42 92.28(4) . . ?
C52 Nd1 C42 77.84(6) . . ?
C38 Nd1 C42 29.25(5) . . ?
C47 Nd1 C42 120.51(7) . . ?
C51 Nd1 C42 70.43(6) . . ?
C50 Nd1 C42 94.94(6) . . ?
C43 Nd1 C42 144.46(6) . . ?
C48 Nd1 C42 107.19(6) . . ?
C44 Nd1 C42 166.09(6) . . ?
C39 Nd1 C42 48.03(6) . . ?
O2 Nd1 C49 104.63(4) . . ?
C52 Nd1 C49 48.13(6) . . ?
C38 Nd1 C49 116.53(6) . . ?
C47 Nd1 C49 95.66(7) . . ?
C51 Nd1 C49 48.01(6) . . ?
C50 Nd1 C49 29.37(6) . . ?
C43 Nd1 C49 69.36(7) . . ?
C48 Nd1 C49 28.94(5) . . ?
C44 Nd1 C49 73.58(6) . . ?
C39 Nd1 C49 138.52(6) . . ?
C42 Nd1 C49 118.38(6) . . ?
O1 Si1 O3 114.16(5) . . ?
O1 Si1 O4 114.21(5) . . ?
O3 Si1 O4 107.55(5) . . ?
O1 Si1 O2 107.42(5) . . ?
O3 Si1 O2 108.90(5) . . ?
O4 Si1 O2 104.03(5) . . ?
O1 Al1 O5 103.26(5) . . ?
O1 Al1 N2 114.45(5) . . ?
O5 Al1 N2 114.30(5) . . ?
O1 Al1 N1 117.40(5) . . ?
O5 Al1 N1 110.09(5) . . ?
N2 Al1 N1 97.82(5) . . ?
Si1 O1 Al1 133.32(6) . . ?
H2 O2 Si1 107.4(12) . . ?
H2 O2 Nd1 109.8(12) . . ?
Si1 O2 Nd1 141.84(5) . . ?
C30 O3 Si1 134.06(9) . . ?
C34 O4 Si1 131.58(9) . . ?
H5 O5 Al1 124.5(13) . . ?
C2 N1 C6 119.23(12) . . ?
C2 N1 Al1 118.70(10) . . ?
C6 N1 Al1 121.29(9) . . ?
C4 N2 C18 117.49(12) . . ?
C4 N2 Al1 119.67(10) . . ?
C18 N2 Al1 122.84(9) . . ?
N1 C2 C3 123.12(13) . . ?
N1 C2 C1 120.25(13) . . ?
C3 C2 C1 116.62(13) . . ?
C4 C3 C2 127.66(13) . . ?
N2 C4 C3 122.94(13) . . ?
N2 C4 C5 119.99(13) . . ?
C3 C4 C5 117.05(13) . . ?
C7 C6 C11 121.67(13) . . ?
C7 C6 N1 120.40(12) . . ?
C11 C6 N1 117.89(13) . . ?
C8 C7 C6 118.02(13) . . ?
C8 C7 C15 118.03(13) . . ?
C6 C7 C15 123.94(13) . . ?
C9 C8 C7 121.15(14) . . ?
C8 C9 C10 120.09(14) . . ?
C9 C10 C11 121.51(14) . . ?
C10 C11 C6 117.54(14) . . ?
C10 C11 C12 120.60(13) . . ?
C6 C11 C12 121.87(13) . . ?
C11 C12 C13 113.37(13) . . ?
C11 C12 C14 112.43(13) . . ?
C13 C12 C14 108.01(13) . . ?
C7 C15 C16 111.21(12) . . ?
C7 C15 C17 111.36(12) . . ?
C16 C15 C17 109.40(13) . . ?
C23 C18 C19 121.64(13) . . ?
C23 C18 N2 120.18(13) . . ?
C19 C18 N2 118.18(13) . . ?
C20 C19 C18 118.19(14) . . ?
C20 C19 C27 118.73(14) . . ?
C18 C19 C27 123.06(13) . . ?
C21 C20 C19 120.84(14) . . ?
C22 C21 C20 120.31(14) . . ?
C21 C22 C23 121.23(14) . . ?
C22 C23 C18 117.77(14) . . ?
C22 C23 C24 118.78(13) . . ?
C18 C23 C24 123.42(13) . . ?
C23 C24 C25 111.40(13) . . ?
C23 C24 C26 111.11(13) . . ?
C25 C24 C26 109.56(13) . . ?
C19 C27 C28 110.13(13) . . ?
C19 C27 C29 112.15(13) . . ?
C28 C27 C29 110.36(13) . . ?
O3 C30 C32 110.17(13) . . ?
O3 C30 C33 108.63(14) . . ?
C32 C30 C33 111.23(16) . . ?
O3 C30 C31 105.42(13) . . ?
C32 C30 C31 110.86(15) . . ?
C33 C30 C31 110.35(15) . . ?
O4 C34 C35 109.77(12) . . ?
O4 C34 C37 109.49(13) . . ?
C35 C34 C37 111.22(14) . . ?
O4 C34 C36 105.66(12) . . ?
C35 C34 C36 110.43(14) . . ?
C37 C34 C36 110.12(14) . . ?
C39 C38 C42 108.41(16) . . ?
C39 C38 Nd1 76.33(9) . . ?
C42 C38 Nd1 76.39(9) . . ?
C38 C39 C40 107.49(17) . . ?
C38 C39 Nd1 74.56(10) . . ?
C40 C39 Nd1 76.17(9) . . ?
C41 C40 C39 107.86(17) . . ?
C41 C40 Nd1 76.08(10) . . ?
C39 C40 Nd1 74.63(10) . . ?
C42 C41 C40 108.58(17) . . ?
C42 C41 Nd1 74.55(9) . . ?
C40 C41 Nd1 75.23(10) . . ?
C41 C42 C38 107.65(17) . . ?
C41 C42 Nd1 76.68(9) . . ?
C38 C42 Nd1 74.36(9) . . ?
C47 C43 C44 107.7(2) . . ?
C47 C43 Nd1 75.27(11) . . ?
C44 C43 Nd1 75.56(10) . . ?
C45 C44 C43 107.50(19) . . ?
C45 C44 Nd1 76.14(10) . . ?
C43 C44 Nd1 75.18(10) . . ?
C46 C45 C44 108.58(19) . . ?
C46 C45 Nd1 75.53(10) . . ?
C44 C45 Nd1 74.86(10) . . ?
C45 C46 C47 107.48(19) . . ?
C45 C46 Nd1 75.69(10) . . ?
C47 C46 Nd1 74.50(11) . . ?
C43 C47 C46 108.8(2) . . ?
C43 C47 Nd1 75.75(11) . . ?
C46 C47 Nd1 76.48(11) . . ?
C49 C48 C52 108.07(17) . . ?
C49 C48 Nd1 76.22(10) . . ?
C52 C48 Nd1 74.71(10) . . ?
C48 C49 C50 108.08(18) . . ?
C48 C49 Nd1 74.84(10) . . ?
C50 C49 Nd1 74.57(10) . . ?
C51 C50 C49 107.42(17) . . ?
C51 C50 Nd1 75.23(10) . . ?
C49 C50 Nd1 76.05(10) . . ?
C52 C51 C50 108.68(18) . . ?
C52 C51 Nd1 75.08(10) . . ?
C50 C51 Nd1 75.60(11) . . ?
C51 C52 C48 107.73(18) . . ?
C51 C52 Nd1 75.74(10) . . ?
C48 C52 Nd1 75.85(10) . . ?
C59 C53 C58 123.1(10) . . ?
C59 C53 C54 118.4(9) . . ?
C58 C53 C54 118.1(8) . . ?
C55 C54 C53 122.1(9) . . ?
C54 C55 C56 120.3(8) . . ?
C55 C56 C57 117.8(7) . . ?
C58 C57 C56 120.5(8) . . ?
C53 C58 C57 121.1(8) . . ?
C59A C53A C58A 123.6(12) . . ?
C59A C53A C54A 118.2(11) . . ?
C58A C53A C54A 118.1(10) . . ?
C53A C54A C55A 122.2(11) . . ?
C54A C55A C56A 120.3(11) . . ?
C55A C56A C57A 117.1(10) . . ?
C56A C57A C58A 120.6(11) . . ?
C53A C58A C57A 120.6(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O5 0.821(9) 1.885(10) 2.6787(14) 162.1(18) .

_refine_diff_density_max         0.434
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.042

_chemical_properties_physical    ', Moisture-sensitive'
####################################################################### 
# 
# 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_Comp9
_database_code_depnum_ccdc_archive 'CCDC 1537098'
_audit_update_record             
;
2017-03-10 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT327_Comp9               
;
PROBLEM: Possible Missing H on sp3? Carbon ..............       >C30 Check 
RESPONSE: Both, C30 and C30B are bound to O3 and three carbon atoms,
thus no hydrogen atom is missing.
;
_vrf_PLAT420_Comp9               
;
PROBLEM: D-H Without Acceptor       O5     -- >H5     ...     Please Check 
RESPONSE: The H5 is not involved in any hydrogen bonding.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H70 Al Er N2 O5 Si'
_chemical_formula_sum            'C47 H70 Al Er N2 O5 Si'
_chemical_formula_weight         965.38

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1759(4)
_cell_length_b                   13.1592(4)
_cell_length_c                   17.2603(6)
_cell_angle_alpha                84.9083(7)
_cell_angle_beta                 75.4126(7)
_cell_angle_gamma                69.1769(6)
_cell_volume                     2296.12(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9468
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      34.99

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             1002
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    1.918
_shelx_estimated_absorpt_T_min   0.744
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8686
_exptl_absorpt_correction_T_max  0.9438
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ' ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            58545
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.055
_diffrn_reflns_theta_max         30.556
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14048
_reflns_number_gt                13046
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²+0.7416P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic-phasing
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14048
_refine_ls_number_parameters     725
_refine_ls_number_restraints     1625
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0481
_refine_ls_wR_factor_gt          0.0467
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.004
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.04240(2) 0.16750(2) 0.18594(2) 0.01015(2) Uani 0.9795(2) 1 d D U P A 1
Si1 Si -0.05179(4) 0.41070(3) 0.28627(2) 0.01111(7) Uani 0.9795(2) 1 d D U P A
1
O2 O -0.05515(10) 0.32785(8) 0.22527(6) 0.0141(2) Uani 0.9795(2) 1 d D U P A 1
O4 O -0.16965(11) 0.41571(9) 0.36639(7) 0.0172(2) Uani 0.9795(2) 1 d D U P A 1
O3 O -0.07692(11) 0.53371(9) 0.24979(7) 0.0175(2) Uani 0.9795(2) 1 d D U P A 1
C30 C -0.1160(5) 0.5816(4) 0.1779(2) 0.0166(3) Uani 0.699(3) 1 d D U P A 1
C31 C -0.1116(3) 0.69738(19) 0.1736(2) 0.0235(6) Uani 0.699(3) 1 d D U P A 1
H31A H -0.1570 0.7334 0.2255 0.035 Uiso 0.699(3) 1 calc R U P A 1
H31B H -0.1554 0.7386 0.1323 0.035 Uiso 0.699(3) 1 calc R U P A 1
H31C H -0.0197 0.6940 0.1602 0.035 Uiso 0.699(3) 1 calc R U P A 1
C32 C -0.2465(6) 0.5709(10) 0.1772(5) 0.0459(18) Uani 0.699(3) 1 d D U P A 1
H32A H -0.2372 0.4939 0.1796 0.069 Uiso 0.699(3) 1 calc R U P A 1
H32B H -0.2725 0.6029 0.1278 0.069 Uiso 0.699(3) 1 calc R U P A 1
H32C H -0.3140 0.6091 0.2235 0.069 Uiso 0.699(3) 1 calc R U P A 1
C33 C -0.0118(9) 0.5241(8) 0.1053(2) 0.0304(15) Uani 0.699(3) 1 d D U P A 1
H33A H 0.0739 0.5260 0.1080 0.046 Uiso 0.699(3) 1 calc R U P A 1
H33B H -0.0351 0.5607 0.0565 0.046 Uiso 0.699(3) 1 calc R U P A 1
H33C H -0.0070 0.4483 0.1047 0.046 Uiso 0.699(3) 1 calc R U P A 1
C34 C -0.23734(15) 0.49246(13) 0.43071(9) 0.0177(3) Uani 0.9795(2) 1 d D U P A
1
C35 C -0.31201(17) 0.43527(15) 0.49531(10) 0.0232(3) Uani 0.9795(2) 1 d D U P A
1
H35A H -0.3721 0.4138 0.4731 0.035 Uiso 0.9795(2) 1 calc R U P A 1
H35B H -0.3627 0.4849 0.5405 0.035 Uiso 0.9795(2) 1 calc R U P A 1
H35C H -0.2491 0.3705 0.5137 0.035 Uiso 0.9795(2) 1 calc R U P A 1
C36 C -0.1387(2) 0.52180(17) 0.46225(11) 0.0301(4) Uani 0.9795(2) 1 d D U P A 1
H36A H -0.0928 0.5594 0.4204 0.045 Uiso 0.9795(2) 1 calc R U P A 1
H36B H -0.0745 0.4554 0.4778 0.045 Uiso 0.9795(2) 1 calc R U P A 1
H36C H -0.1850 0.5696 0.5089 0.045 Uiso 0.9795(2) 1 calc R U P A 1
C37 C -0.3349(2) 0.59380(16) 0.40204(12) 0.0345(5) Uani 0.9795(2) 1 d D U P A 1
H37A H -0.2866 0.6305 0.3609 0.052 Uiso 0.9795(2) 1 calc R U P A 1
H37B H -0.3858 0.6432 0.4473 0.052 Uiso 0.9795(2) 1 calc R U P A 1
H37C H -0.3948 0.5727 0.3795 0.052 Uiso 0.9795(2) 1 calc R U P A 1
C38 C 0.14067(16) 0.22451(13) 0.03968(9) 0.0175(3) Uani 0.9795(2) 1 d D U P A 1
H38 H 0.1732 0.2828 0.0360 0.021 Uiso 0.9795(2) 1 calc R U P A 1
C39 C 0.21403(16) 0.11289(13) 0.04461(9) 0.0180(3) Uani 0.9795(2) 1 d D U P A 1
H39 H 0.3049 0.0829 0.0447 0.022 Uiso 0.9795(2) 1 calc R U P A 1
C40 C 0.12962(18) 0.05365(14) 0.04929(10) 0.0214(3) Uani 0.9795(2) 1 d D U P A
1
H40 H 0.1535 -0.0232 0.0529 0.026 Uiso 0.9795(2) 1 calc R U P A 1
C41 C 0.00362(17) 0.12812(15) 0.04768(10) 0.0230(3) Uani 0.9795(2) 1 d D U P A
1
H41 H -0.0727 0.1104 0.0505 0.028 Uiso 0.9795(2) 1 calc R U P A 1
C42 C 0.01039(17) 0.23387(14) 0.04120(9) 0.0208(3) Uani 0.9795(2) 1 d D U P A 1
H42 H -0.0604 0.2997 0.0384 0.025 Uiso 0.9795(2) 1 calc R U P A 1
C43 C 0.06084(17) -0.02200(13) 0.25956(11) 0.0219(3) Uani 0.9795(2) 1 d D U P A
1
H43 H 0.1422 -0.0802 0.2445 0.026 Uiso 0.9795(2) 1 calc R U P A 1
C44 C 0.02770(17) 0.05448(14) 0.32045(10) 0.0210(3) Uani 0.9795(2) 1 d D U P A
1
H44 H 0.0828 0.0566 0.3537 0.025 Uiso 0.9795(2) 1 calc R U P A 1
C45 C -0.10091(17) 0.12711(14) 0.32366(10) 0.0205(3) Uani 0.9795(2) 1 d D U P A
1
H45 H -0.1482 0.1866 0.3595 0.025 Uiso 0.9795(2) 1 calc R U P A 1
C46 C -0.14703(16) 0.09573(13) 0.26406(11) 0.0188(3) Uani 0.9795(2) 1 d D U P A
1
H46 H -0.2307 0.1310 0.2523 0.023 Uiso 0.9795(2) 1 calc R U P A 1
C47 C -0.04733(17) 0.00277(13) 0.22493(10) 0.0207(3) Uani 0.9795(2) 1 d D U P A
1
H47 H -0.0525 -0.0361 0.1827 0.025 Uiso 0.9795(2) 1 calc R U P A 1
Er1A Er -0.1109(3) 0.4488(3) 0.29796(19) 0.01111(7) Uani 0.0205(2) 1 d D U P A
2
Si1A Si 0.0806(6) 0.2090(8) 0.1937(7) 0.01015(2) Uani 0.0205(2) 1 d D U P A 2
O2A O -0.0490(7) 0.2967(7) 0.2447(10) 0.0141(2) Uani 0.0205(2) 1 d D U P A 2
O4A O 0.1032(17) 0.241(2) 0.0917(8) 0.0172(2) Uani 0.0205(2) 1 d D U P A 2
O3A O 0.0611(11) 0.0860(10) 0.1869(16) 0.0175(2) Uani 0.0205(2) 1 d D U P A 2
C30A C 0.002(2) 0.026(2) 0.247(2) 0.020(2) Uani 0.0205(2) 1 d D U P A 2
C31A C -0.131(3) 0.1046(19) 0.291(3) 0.020(2) Uani 0.0205(2) 1 d D U P A 2
H31D H -0.1739 0.0654 0.3329 0.031 Uiso 0.0205(2) 1 calc R U P A 2
H31E H -0.1176 0.1633 0.3149 0.031 Uiso 0.0205(2) 1 calc R U P A 2
H31F H -0.1864 0.1355 0.2528 0.031 Uiso 0.0205(2) 1 calc R U P A 2
C32A C -0.009(6) -0.065(3) 0.205(3) 0.022(5) Uani 0.0205(2) 1 d D U P A 2
H32D H -0.0500 -0.1087 0.2448 0.033 Uiso 0.0205(2) 1 calc R U P A 2
H32E H -0.0644 -0.0346 0.1667 0.033 Uiso 0.0205(2) 1 calc R U P A 2
H32F H 0.0784 -0.1116 0.1768 0.033 Uiso 0.0205(2) 1 calc R U P A 2
C33A C 0.091(3) -0.018(4) 0.305(3) 0.019(5) Uani 0.0205(2) 1 d D U P A 2
H33D H 0.0516 -0.0595 0.3474 0.029 Uiso 0.0205(2) 1 calc R U P A 2
H33E H 0.1778 -0.0653 0.2765 0.029 Uiso 0.0205(2) 1 calc R U P A 2
H33F H 0.1002 0.0428 0.3294 0.029 Uiso 0.0205(2) 1 calc R U P A 2
C34A C 0.070(3) 0.202(3) 0.0295(15) 0.020(2) Uani 0.0205(2) 1 d D U P A 2
C35A C -0.073(4) 0.208(5) 0.057(3) 0.023(5) Uani 0.0205(2) 1 d D U P A 2
H35D H -0.0972 0.1815 0.0138 0.035 Uiso 0.0205(2) 1 calc R U P A 2
H35E H -0.0831 0.1629 0.1045 0.035 Uiso 0.0205(2) 1 calc R U P A 2
H35F H -0.1301 0.2836 0.0694 0.035 Uiso 0.0205(2) 1 calc R U P A 2
C36A C 0.091(7) 0.271(5) -0.0448(19) 0.024(5) Uani 0.0205(2) 1 d D U P A 2
H36D H 0.0674 0.2447 -0.0883 0.037 Uiso 0.0205(2) 1 calc R U P A 2
H36E H 0.0345 0.3472 -0.0331 0.037 Uiso 0.0205(2) 1 calc R U P A 2
H36F H 0.1831 0.2659 -0.0610 0.037 Uiso 0.0205(2) 1 calc R U P A 2
C37A C 0.160(6) 0.084(3) 0.015(4) 0.018(5) Uani 0.0205(2) 1 d D U P A 2
H37D H 0.1400 0.0534 -0.0277 0.027 Uiso 0.0205(2) 1 calc R U P A 2
H37E H 0.2520 0.0797 0.0002 0.027 Uiso 0.0205(2) 1 calc R U P A 2
H37F H 0.1452 0.0420 0.0646 0.027 Uiso 0.0205(2) 1 calc R U P A 2
C38A C -0.229(3) 0.377(2) 0.4339(13) 0.019(3) Uani 0.0205(2) 1 d D U P A 2
H38A H -0.2193 0.3024 0.4347 0.022 Uiso 0.0205(2) 1 calc R U P A 2
C39A C -0.333(3) 0.469(3) 0.4212(17) 0.020(3) Uani 0.0205(2) 1 d D U P A 2
H39A H -0.4135 0.4637 0.4172 0.024 Uiso 0.0205(2) 1 calc R U P A 2
C40A C -0.314(3) 0.567(2) 0.4146(15) 0.019(3) Uani 0.0205(2) 1 d D U P A 2
H40A H -0.3683 0.6359 0.4001 0.023 Uiso 0.0205(2) 1 calc R U P A 2
C41A C -0.197(4) 0.5382(15) 0.4344(10) 0.019(3) Uani 0.0205(2) 1 d D U P A 2
H41A H -0.1558 0.5882 0.4403 0.022 Uiso 0.0205(2) 1 calc R U P A 2
C42A C -0.144(4) 0.4267(8) 0.4451(9) 0.019(3) Uani 0.0205(2) 1 d D U P A 2
H42A H -0.0614 0.3898 0.4582 0.022 Uiso 0.0205(2) 1 calc DR U P A 2
C43A C -0.0976(11) 0.6418(14) 0.2312(16) 0.020(2) Uani 0.0205(2) 1 d D U P A 2
H43A H -0.0793 0.6915 0.2591 0.025 Uiso 0.0205(2) 1 calc DR U P A 2
C44A C 0.000(3) 0.560(2) 0.1809(16) 0.019(3) Uani 0.0205(2) 1 d D U P A 2
H44A H 0.0928 0.5434 0.1719 0.023 Uiso 0.0205(2) 1 calc R U P A 2
C45A C -0.059(4) 0.507(2) 0.1470(9) 0.020(3) Uani 0.0205(2) 1 d D U P A 2
H45A H -0.0201 0.4471 0.1108 0.024 Uiso 0.0205(2) 1 calc R U P A 2
C46A C -0.191(3) 0.564(2) 0.1794(13) 0.021(3) Uani 0.0205(2) 1 d D U P A 2
H46A H -0.2586 0.5489 0.1636 0.025 Uiso 0.0205(2) 1 calc R U P A 2
C47A C -0.2203(19) 0.6429(16) 0.2358(16) 0.022(3) Uani 0.0205(2) 1 d D U P A 2
H47A H -0.3026 0.6855 0.2682 0.027 Uiso 0.0205(2) 1 calc R U P A 2
C30B C -0.1166(13) 0.5791(10) 0.1774(6) 0.0166(3) Uani 0.280(3) 1 d D . P A 3
C31B C -0.1572(8) 0.7020(4) 0.1835(5) 0.0235(6) Uani 0.280(3) 1 d D . P A 3
H31G H -0.2197 0.7270 0.2349 0.035 Uiso 0.280(3) 1 calc R U P A 3
H31H H -0.0791 0.7216 0.1797 0.035 Uiso 0.280(3) 1 calc R U P A 3
H31I H -0.1989 0.7366 0.1398 0.035 Uiso 0.280(3) 1 calc R U P A 3
C32B C -0.2569(16) 0.589(3) 0.1849(13) 0.0459(18) Uani 0.280(3) 1 d D . P A 3
H32G H -0.3130 0.6309 0.2329 0.069 Uiso 0.280(3) 1 calc R U P A 3
H32H H -0.2860 0.6257 0.1375 0.069 Uiso 0.280(3) 1 calc R U P A 3
H32I H -0.2634 0.5161 0.1890 0.069 Uiso 0.280(3) 1 calc R U P A 3
C33B C -0.022(3) 0.516(2) 0.1060(5) 0.0304(15) Uani 0.280(3) 1 d D . P A 3
H33G H 0.0672 0.5133 0.1052 0.046 Uiso 0.280(3) 1 calc R U P A 3
H33H H -0.0241 0.4422 0.1087 0.046 Uiso 0.280(3) 1 calc R U P A 3
H33I H -0.0468 0.5518 0.0572 0.046 Uiso 0.280(3) 1 calc R U P A 3
Al1 Al 0.24473(4) 0.27779(3) 0.27860(2) 0.00906(8) Uani 1 1 d D . . . .
O1 O 0.09111(10) 0.37117(8) 0.31006(6) 0.01342(19) Uani 1 1 d D . . . .
H5' H 0.074(3) 0.412(3) 0.349(2) 0.020 Uiso 0.0205(2) 1 d D U P A 2
O5 O 0.22476(10) 0.18477(8) 0.21764(6) 0.01291(19) Uani 1 1 d D . . . .
H5 H 0.2912(12) 0.1289(10) 0.2065(12) 0.019 Uiso 0.9795(2) 1 d D U P A 1
N1 N 0.37610(11) 0.34190(9) 0.23189(7) 0.0104(2) Uani 1 1 d . . . . .
N2 N 0.33870(11) 0.18606(9) 0.35077(7) 0.0099(2) Uani 1 1 d . . . . .
C1 C 0.56886(15) 0.39538(13) 0.23300(10) 0.0176(3) Uani 1 1 d . . . . .
H1A H 0.6585 0.3441 0.2298 0.026 Uiso 1 1 calc R U . . .
H1B H 0.5520 0.4568 0.2673 0.026 Uiso 1 1 calc R U . . .
H1C H 0.5595 0.4220 0.1792 0.026 Uiso 1 1 calc R U . . .
C2 C 0.47114(14) 0.33861(11) 0.26779(8) 0.0123(3) Uani 1 1 d . . . . .
C3 C 0.49072(14) 0.28079(12) 0.33851(9) 0.0143(3) Uani 1 1 d D . . . .
H3 H 0.5596(11) 0.2866(15) 0.3587(10) 0.017 Uiso 1 1 d D U . . .
C4 C 0.43539(14) 0.20406(11) 0.37455(8) 0.0122(2) Uani 1 1 d . . . . .
C5 C 0.49184(15) 0.13753(13) 0.44099(9) 0.0176(3) Uani 1 1 d . . . . .
H5A H 0.5149 0.0601 0.4304 0.026 Uiso 1 1 calc R U . . .
H5B H 0.4264 0.1574 0.4920 0.026 Uiso 1 1 calc R U . . .
H5C H 0.5710 0.1518 0.4437 0.026 Uiso 1 1 calc R U . . .
C6 C 0.36347(13) 0.40893(11) 0.16079(8) 0.0117(2) Uani 1 1 d . . . . .
C7 C 0.30974(14) 0.52324(12) 0.16908(9) 0.0143(3) Uani 1 1 d . . . . .
C8 C 0.28855(15) 0.58502(13) 0.10047(10) 0.0198(3) Uani 1 1 d . . . . .
H8 H 0.2511 0.6620 0.1046 0.024 Uiso 1 1 calc R U . . .
C9 C 0.32100(16) 0.53637(14) 0.02660(10) 0.0219(3) Uani 1 1 d . . . . .
H9 H 0.3024 0.5796 -0.0189 0.026 Uiso 1 1 calc R U . . .
C10 C 0.38066(15) 0.42461(13) 0.01892(9) 0.0186(3) Uani 1 1 d . . . . .
H10 H 0.4059 0.3924 -0.0325 0.022 Uiso 1 1 calc R U . . .
C11 C 0.40442(14) 0.35841(12) 0.08502(8) 0.0128(3) Uani 1 1 d . . . . .
C12 C 0.47843(15) 0.23601(12) 0.07451(9) 0.0163(3) Uani 1 1 d . . . . .
H12 H 0.4261 0.1982 0.1140 0.020 Uiso 1 1 calc R U . . .
C13 C 0.49489(17) 0.19451(15) -0.00899(10) 0.0248(3) Uani 1 1 d . . . . .
H13A H 0.5545 0.2236 -0.0484 0.037 Uiso 1 1 calc R U . . .
H13B H 0.4089 0.2185 -0.0224 0.037 Uiso 1 1 calc R U . . .
H13C H 0.5318 0.1149 -0.0096 0.037 Uiso 1 1 calc R U . . .
C14 C 0.61588(16) 0.20074(13) 0.09154(10) 0.0227(3) Uani 1 1 d . . . . .
H14A H 0.6606 0.1225 0.0816 0.034 Uiso 1 1 calc R U . . .
H14B H 0.6073 0.2165 0.1475 0.034 Uiso 1 1 calc R U . . .
H14C H 0.6675 0.2407 0.0563 0.034 Uiso 1 1 calc R U . . .
C15 C 0.28053(15) 0.58160(12) 0.24756(10) 0.0184(3) Uani 1 1 d . . . . .
H15 H 0.3109 0.5256 0.2882 0.022 Uiso 1 1 calc R U . . .
C16 C 0.13383(17) 0.64376(15) 0.27957(12) 0.0297(4) Uani 1 1 d . . . . .
H16A H 0.1020 0.6998 0.2410 0.045 Uiso 1 1 calc DR U . . .
H16B H 0.1203 0.6781 0.3307 0.045 Uiso 1 1 calc R U . . .
H16C H 0.0851 0.5932 0.2876 0.045 Uiso 1 1 calc DR U . . .
C17 C 0.35594(18) 0.66129(14) 0.23886(12) 0.0278(4) Uani 1 1 d . . . . .
H17A H 0.4493 0.6237 0.2144 0.042 Uiso 1 1 calc R U . . .
H17B H 0.3469 0.6886 0.2918 0.042 Uiso 1 1 calc R U . . .
H17C H 0.3196 0.7223 0.2048 0.042 Uiso 1 1 calc R U . . .
C18 C 0.31833(13) 0.08417(11) 0.37669(8) 0.0109(2) Uani 1 1 d . . . . .
C19 C 0.23170(14) 0.07729(12) 0.44982(8) 0.0131(3) Uani 1 1 d . . . . .
C20 C 0.21907(15) -0.02364(13) 0.47293(9) 0.0175(3) Uani 1 1 d . . . . .
H20 H 0.1602 -0.0297 0.5220 0.021 Uiso 1 1 calc R U . . .
C21 C 0.29113(16) -0.11497(13) 0.42533(10) 0.0197(3) Uani 1 1 d . . . . .
H21 H 0.2818 -0.1831 0.4420 0.024 Uiso 1 1 calc R U . . .
C22 C 0.37682(15) -0.10679(12) 0.35328(10) 0.0179(3) Uani 1 1 d . . . . .
H22 H 0.4260 -0.1698 0.3211 0.022 Uiso 1 1 calc R U . . .
C23 C 0.39215(14) -0.00777(11) 0.32727(9) 0.0127(3) Uani 1 1 d . . . . .
C24 C 0.49198(14) -0.00353(12) 0.24951(9) 0.0147(3) Uani 1 1 d . . . . .
H24 H 0.4725 0.0745 0.2334 0.018 Uiso 1 1 calc R U . . .
C25 C 0.48361(18) -0.06487(14) 0.18041(10) 0.0233(3) Uani 1 1 d . . . . .
H25A H 0.5421 -0.0522 0.1307 0.035 Uiso 1 1 calc R U . . .
H25B H 0.3928 -0.0386 0.1742 0.035 Uiso 1 1 calc R U . . .
H25C H 0.5107 -0.1429 0.1923 0.035 Uiso 1 1 calc R U . . .
C26 C 0.63150(16) -0.04700(15) 0.26241(11) 0.0237(3) Uani 1 1 d . . . . .
H26A H 0.6951 -0.0540 0.2106 0.036 Uiso 1 1 calc R U . . .
H26B H 0.6472 -0.1184 0.2883 0.036 Uiso 1 1 calc DR U . . .
H26C H 0.6419 0.0034 0.2966 0.036 Uiso 1 1 calc R U . . .
C27 C 0.15145(15) 0.17531(12) 0.50347(9) 0.0164(3) Uani 1 1 d . . . . .
H27 H 0.1823 0.2368 0.4811 0.020 Uiso 1 1 calc R U . . .
C28 C 0.00557(17) 0.20938(16) 0.50365(11) 0.0281(4) Uani 1 1 d . . . . .
H28A H -0.0058 0.2288 0.4492 0.042 Uiso 1 1 calc DR U . . .
H28B H -0.0451 0.2723 0.5390 0.042 Uiso 1 1 calc DR U . . .
H28C H -0.0259 0.1489 0.5229 0.042 Uiso 1 1 calc R U . . .
C29 C 0.17035(18) 0.15403(15) 0.58943(10) 0.0245(3) Uani 1 1 d . . . . .
H29A H 0.2647 0.1263 0.5881 0.037 Uiso 1 1 calc R U . . .
H29B H 0.1307 0.1002 0.6149 0.037 Uiso 1 1 calc DR U . . .
H29C H 0.1277 0.2220 0.6201 0.037 Uiso 1 1 calc R U . . .


_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 O2 2.0851(10) . ?
Er1 O5 2.3275(10) . ?
Er1 C46 2.6363(15) . ?
Er1 C45 2.6385(16) . ?
Er1 C42 2.6406(16) . ?
Er1 C38 2.6448(15) . ?
Er1 C44 2.6454(16) . ?
Er1 C41 2.6555(16) . ?
Er1 C43 2.6608(16) . ?
Er1 C47 2.6654(16) . ?
Er1 C39 2.6684(15) . ?
Er1 C40 2.6812(16) . ?
Si1 O2 1.5973(11) . ?
Si1 O3 1.6372(11) . ?
Si1 O4 1.6398(11) . ?
Si1 O1 1.6405(11) . ?
O4 C34 1.4344(18) . ?
O3 C30 1.437(3) . ?
O3 C30B 1.439(7) . ?
C30 C32 1.518(6) . ?
C30 C33 1.518(6) . ?
C30 C31 1.536(5) . ?
C34 C36 1.518(3) . ?
C34 C37 1.527(2) . ?
C34 C35 1.528(2) . ?
C38 C42 1.411(2) . ?
C38 C39 1.412(2) . ?
C39 C40 1.406(2) . ?
C40 C41 1.406(3) . ?
C41 C42 1.413(3) . ?
C43 C47 1.405(2) . ?
C43 C44 1.408(3) . ?
C44 C45 1.405(2) . ?
C45 C46 1.410(2) . ?
C46 C47 1.412(2) . ?
Er1A O2A 2.0857(15) . ?
Er1A O1 2.178(3) . ?
Er1A C42A 2.479(14) . ?
Er1A C41A 2.531(15) . ?
Er1A C46A 2.585(15) . ?
Er1A C45A 2.629(15) . ?
Er1A C38A 2.658(14) . ?
Er1A C47A 2.669(15) . ?
Er1A C44A 2.694(15) . ?
Er1A C40A 2.713(15) . ?
Er1A C43A 2.732(13) . ?
Er1A C39A 2.777(15) . ?
Si1A O2A 1.5979(15) . ?
Si1A O5 1.678(5) . ?
Si1A O3A 1.725(13) . ?
Si1A O4A 1.750(15) . ?
O4A C34A 1.406(16) . ?
O3A C30A 1.416(16) . ?
C30A C32A 1.519(14) . ?
C30A C33A 1.523(14) . ?
C30A C31A 1.525(14) . ?
C34A C36A 1.520(14) . ?
C34A C35A 1.521(14) . ?
C34A C37A 1.529(14) . ?
C38A C42A 1.386(19) . ?
C38A C39A 1.390(19) . ?
C39A C40A 1.368(18) . ?
C40A C41A 1.350(19) . ?
C41A C42A 1.388(17) . ?
C43A C47A 1.349(19) . ?
C43A C44A 1.404(18) . ?
C44A C45A 1.363(19) . ?
C45A C46A 1.388(19) . ?
C46A C47A 1.385(18) . ?
C30B C33B 1.492(16) . ?
C30B C32B 1.501(17) . ?
C30B C31B 1.523(15) . ?
Al1 O1 1.7034(11) . ?
Al1 O5 1.7878(11) . ?
Al1 N2 1.8980(12) . ?
Al1 N1 1.9186(12) . ?
O1 H5' 0.840(10) . ?
O5 H5 0.834(5) . ?
N1 C2 1.3447(18) . ?
N1 C6 1.4529(18) . ?
N2 C4 1.3472(18) . ?
N2 C18 1.4522(17) . ?
C1 C2 1.510(2) . ?
C2 C3 1.403(2) . ?
C3 C4 1.388(2) . ?
C4 C5 1.508(2) . ?
C6 C7 1.4129(19) . ?
C6 C11 1.4137(19) . ?
C7 C8 1.398(2) . ?
C7 C15 1.521(2) . ?
C8 C9 1.383(2) . ?
C9 C10 1.385(2) . ?
C10 C11 1.394(2) . ?
C11 C12 1.530(2) . ?
C12 C13 1.531(2) . ?
C12 C14 1.536(2) . ?
C15 C16 1.527(2) . ?
C15 C17 1.539(2) . ?
C18 C19 1.4019(19) . ?
C18 C23 1.4110(19) . ?
C19 C20 1.398(2) . ?
C19 C27 1.515(2) . ?
C20 C21 1.386(2) . ?
C21 C22 1.387(2) . ?
C22 C23 1.395(2) . ?
C23 C24 1.525(2) . ?
C24 C26 1.525(2) . ?
C24 C25 1.537(2) . ?
C27 C28 1.529(2) . ?
C27 C29 1.538(2) . ?

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
O2 Er1 O5 85.46(4) . . ?
O2 Er1 C46 95.51(5) . . ?
O5 Er1 C46 134.04(5) . . ?
O2 Er1 C45 82.38(5) . . ?
O5 Er1 C45 104.89(5) . . ?
C46 Er1 C45 31.01(5) . . ?
O2 Er1 C42 88.54(5) . . ?
O5 Er1 C42 115.37(5) . . ?
C46 Er1 C42 110.59(5) . . ?
C45 Er1 C42 137.83(5) . . ?
O2 Er1 C38 93.55(5) . . ?
O5 Er1 C38 85.33(4) . . ?
C46 Er1 C38 140.12(5) . . ?
C45 Er1 C38 168.58(5) . . ?
C42 Er1 C38 30.96(5) . . ?
O2 Er1 C44 103.10(5) . . ?
O5 Er1 C44 83.94(4) . . ?
C46 Er1 C44 50.97(5) . . ?
C45 Er1 C44 30.85(5) . . ?
C42 Er1 C44 158.48(5) . . ?
C38 Er1 C44 159.36(5) . . ?
O2 Er1 C41 114.11(5) . . ?
O5 Er1 C41 131.25(5) . . ?
C46 Er1 C41 90.10(6) . . ?
C45 Er1 C41 121.11(5) . . ?
C42 Er1 C41 30.95(5) . . ?
C38 Er1 C41 51.05(5) . . ?
C44 Er1 C41 128.63(6) . . ?
O2 Er1 C43 132.23(5) . . ?
O5 Er1 C43 96.08(5) . . ?
C46 Er1 C43 50.86(5) . . ?
C45 Er1 C43 50.96(5) . . ?
C42 Er1 C43 131.31(6) . . ?
C38 Er1 C43 134.21(5) . . ?
C44 Er1 C43 30.77(6) . . ?
C41 Er1 C43 100.41(6) . . ?
O2 Er1 C47 126.39(5) . . ?
O5 Er1 C47 126.66(5) . . ?
C46 Er1 C47 30.88(5) . . ?
C45 Er1 C47 51.05(5) . . ?
C42 Er1 C47 107.77(5) . . ?
C38 Er1 C47 126.42(5) . . ?
C44 Er1 C47 50.78(5) . . ?
C41 Er1 C47 78.36(5) . . ?
C43 Er1 C47 30.59(5) . . ?
O2 Er1 C39 123.22(5) . . ?
O5 Er1 C39 80.98(4) . . ?
C46 Er1 C39 131.96(5) . . ?
C45 Er1 C39 154.34(5) . . ?
C42 Er1 C39 50.83(5) . . ?
C38 Er1 C39 30.82(5) . . ?
C44 Er1 C39 129.45(5) . . ?
C41 Er1 C39 50.60(5) . . ?
C43 Er1 C39 104.01(5) . . ?
C47 Er1 C39 105.17(5) . . ?
O2 Er1 C40 139.18(5) . . ?
O5 Er1 C40 107.22(5) . . ?
C46 Er1 C40 101.60(6) . . ?
C45 Er1 C40 128.18(5) . . ?
C42 Er1 C40 50.78(6) . . ?
C38 Er1 C40 50.79(5) . . ?
C44 Er1 C40 116.51(6) . . ?
C41 Er1 C40 30.55(5) . . ?
C43 Er1 C40 85.91(6) . . ?
C47 Er1 C40 77.13(5) . . ?
C39 Er1 C40 30.48(5) . . ?
O2 Si1 O3 112.81(6) . . ?
O2 Si1 O4 107.15(6) . . ?
O3 Si1 O4 108.52(6) . . ?
O2 Si1 O1 111.39(6) . . ?
O3 Si1 O1 106.71(6) . . ?
O4 Si1 O1 110.24(6) . . ?
Si1 O2 Er1 140.23(6) . . ?
C34 O4 Si1 133.07(10) . . ?
C30 O3 Si1 131.3(2) . . ?
O3 C30 C32 109.6(4) . . ?
O3 C30 C33 109.7(4) . . ?
C32 C30 C33 109.5(7) . . ?
O3 C30 C31 106.5(3) . . ?
C32 C30 C31 116.8(6) . . ?
C33 C30 C31 104.6(6) . . ?
O4 C34 C36 109.97(13) . . ?
O4 C34 C37 109.98(14) . . ?
C36 C34 C37 110.79(16) . . ?
O4 C34 C35 105.67(13) . . ?
C36 C34 C35 110.61(14) . . ?
C37 C34 C35 109.70(14) . . ?
C42 C38 C39 107.67(15) . . ?
C42 C38 Er1 74.36(9) . . ?
C39 C38 Er1 75.52(9) . . ?
C40 C39 C38 108.32(15) . . ?
C40 C39 Er1 75.26(9) . . ?
C38 C39 Er1 73.67(9) . . ?
C39 C40 C41 107.98(15) . . ?
C39 C40 Er1 74.26(9) . . ?
C41 C40 Er1 73.71(9) . . ?
C40 C41 C42 108.06(15) . . ?
C40 C41 Er1 75.73(9) . . ?
C42 C41 Er1 73.94(9) . . ?
C38 C42 C41 107.97(15) . . ?
C38 C42 Er1 74.69(9) . . ?
C41 C42 Er1 75.11(9) . . ?
C47 C43 C44 108.12(15) . . ?
C47 C43 Er1 74.88(9) . . ?
C44 C43 Er1 74.01(9) . . ?
C45 C44 C43 108.29(15) . . ?
C45 C44 Er1 74.30(9) . . ?
C43 C44 Er1 75.22(9) . . ?
C44 C45 C46 107.65(15) . . ?
C44 C45 Er1 74.85(9) . . ?
C46 C45 Er1 74.41(9) . . ?
C45 C46 C47 108.20(15) . . ?
C45 C46 Er1 74.58(9) . . ?
C47 C46 Er1 75.70(9) . . ?
C43 C47 C46 107.73(15) . . ?
C43 C47 Er1 74.52(9) . . ?
C46 C47 Er1 73.42(9) . . ?
O2A Er1A O1 75.8(3) . . ?
O2A Er1A C42A 109.4(5) . . ?
O1 Er1A C42A 78.4(9) . . ?
O2A Er1A C41A 140.9(6) . . ?
O1 Er1A C41A 95.1(9) . . ?
C42A Er1A C41A 32.2(4) . . ?
O2A Er1A C46A 97.1(7) . . ?
O1 Er1A C46A 127.8(8) . . ?
C42A Er1A C46A 147.4(8) . . ?
C41A Er1A C46A 117.3(7) . . ?
O2A Er1A C45A 81.0(7) . . ?
O1 Er1A C45A 98.1(8) . . ?
C42A Er1A C45A 167.5(9) . . ?
C41A Er1A C45A 138.1(7) . . ?
C46A Er1A C45A 30.9(4) . . ?
O2A Er1A C38A 91.1(7) . . ?
O1 Er1A C38A 97.6(8) . . ?
C42A Er1A C38A 31.1(5) . . ?
C41A Er1A C38A 51.9(6) . . ?
C46A Er1A C38A 134.5(9) . . ?
C45A Er1A C38A 160.0(10) . . ?
O2A Er1A C47A 127.6(7) . . ?
O1 Er1A C47A 128.6(5) . . ?
C42A Er1A C47A 119.9(6) . . ?
C41A Er1A C47A 88.1(6) . . ?
C46A Er1A C47A 30.5(4) . . ?
C45A Er1A C47A 53.1(6) . . ?
C38A Er1A C47A 122.8(7) . . ?
O2A Er1A C44A 101.5(7) . . ?
O1 Er1A C44A 82.7(7) . . ?
C42A Er1A C44A 138.1(9) . . ?
C41A Er1A C44A 115.1(7) . . ?
C46A Er1A C44A 47.5(7) . . ?
C45A Er1A C44A 29.6(4) . . ?
C38A Er1A C44A 167.0(8) . . ?
C47A Er1A C44A 50.7(6) . . ?
O2A Er1A C40A 137.0(8) . . ?
O1 Er1A C40A 124.5(9) . . ?
C42A Er1A C40A 51.5(6) . . ?
C41A Er1A C40A 29.6(4) . . ?
C46A Er1A C40A 96.1(7) . . ?
C45A Er1A C40A 125.2(7) . . ?
C38A Er1A C40A 52.1(6) . . ?
C47A Er1A C40A 72.7(6) . . ?
C44A Er1A C40A 117.3(7) . . ?
O2A Er1A C43A 129.7(7) . . ?
O1 Er1A C43A 99.8(2) . . ?
C42A Er1A C43A 118.8(7) . . ?
C41A Er1A C43A 89.1(6) . . ?
C46A Er1A C43A 46.0(6) . . ?
C45A Er1A C43A 49.5(6) . . ?
C38A Er1A C43A 138.5(7) . . ?
C47A Er1A C43A 28.9(4) . . ?
C44A Er1A C43A 30.0(4) . . ?
C40A Er1A C43A 87.3(6) . . ?
O2A Er1A C39A 108.4(7) . . ?
O1 Er1A C39A 124.4(8) . . ?
C42A Er1A C39A 47.1(7) . . ?
C41A Er1A C39A 46.2(7) . . ?
C46A Er1A C39A 107.1(8) . . ?
C45A Er1A C39A 137.5(9) . . ?
C38A Er1A C39A 29.5(4) . . ?
C47A Er1A C39A 93.6(6) . . ?
C44A Er1A C39A 143.4(7) . . ?
C40A Er1A C39A 28.8(4) . . ?
C43A Er1A C39A 114.3(7) . . ?
O2A Si1A O5 118.7(5) . . ?
O2A Si1A O3A 112.5(6) . . ?
O5 Si1A O3A 108.4(6) . . ?
O2A Si1A O4A 110.8(7) . . ?
O5 Si1A O4A 107.1(6) . . ?
O3A Si1A O4A 96.9(12) . . ?
Si1A O2A Er1A 140.4(6) . . ?
C34A O4A Si1A 131(2) . . ?
C30A O3A Si1A 129.5(14) . . ?
O3A C30A C32A 106.9(19) . . ?
O3A C30A C33A 108.3(18) . . ?
C32A C30A C33A 111.2(18) . . ?
O3A C30A C31A 107.7(17) . . ?
C32A C30A C31A 113.0(19) . . ?
C33A C30A C31A 109.5(18) . . ?
O4A C34A C36A 109.2(19) . . ?
O4A C34A C35A 108.8(19) . . ?
C36A C34A C35A 111.3(19) . . ?
O4A C34A C37A 106.5(19) . . ?
C36A C34A C37A 111.5(19) . . ?
C35A C34A C37A 109.4(19) . . ?
C42A C38A C39A 99.5(17) . . ?
C42A C38A Er1A 67.3(8) . . ?
C39A C38A Er1A 80.0(8) . . ?
C40A C39A C38A 117.6(18) . . ?
C40A C39A Er1A 73.0(8) . . ?
C38A C39A Er1A 70.5(8) . . ?
C41A C40A C39A 100.8(17) . . ?
C41A C40A Er1A 67.7(8) . . ?
C39A C40A Er1A 78.2(9) . . ?
C40A C41A C42A 111.6(18) . . ?
C40A C41A Er1A 82.7(9) . . ?
C42A C41A Er1A 71.9(8) . . ?
C38A C42A C41A 110.0(18) . . ?
C38A C42A Er1A 81.6(9) . . ?
C41A C42A Er1A 76.0(8) . . ?
C47A C43A C44A 113.1(17) . . ?
C47A C43A Er1A 73.0(8) . . ?
C44A C43A Er1A 73.5(8) . . ?
C45A C44A C43A 108.6(18) . . ?
C45A C44A Er1A 72.5(8) . . ?
C43A C44A Er1A 76.5(7) . . ?
C44A C45A C46A 101.2(17) . . ?
C44A C45A Er1A 77.8(9) . . ?
C46A C45A Er1A 72.8(8) . . ?
C47A C46A C45A 117.4(18) . . ?
C47A C46A Er1A 78.1(8) . . ?
C45A C46A Er1A 76.3(9) . . ?
C43A C47A C46A 99.2(17) . . ?
C43A C47A Er1A 78.1(8) . . ?
C46A C47A Er1A 71.4(8) . . ?
C33B C30B C32B 114(2) . . ?
C33B C30B C31B 122.6(15) . . ?
C32B C30B C31B 90.7(16) . . ?
O1 Al1 O5 105.07(5) . . ?
O1 Al1 N2 122.39(5) . . ?
O5 Al1 N2 103.64(5) . . ?
O1 Al1 N1 113.31(5) . . ?
O5 Al1 N1 116.92(5) . . ?
N2 Al1 N1 95.81(5) . . ?
H5' O1 Al1 120(2) . . ?
Si1 O1 Al1 138.18(7) . . ?
H5' O1 Er1A 90(2) . . ?
Al1 O1 Er1A 150.10(11) . . ?
H5 O5 Al1 112.8(14) . . ?
Si1A O5 Al1 121.0(2) . . ?
H5 O5 Er1 112.2(14) . . ?
Al1 O5 Er1 133.51(5) . . ?
C2 N1 C6 117.78(12) . . ?
C2 N1 Al1 122.40(10) . . ?
C6 N1 Al1 119.30(9) . . ?
C4 N2 C18 115.92(11) . . ?
C4 N2 Al1 123.60(10) . . ?
C18 N2 Al1 120.15(9) . . ?
N1 C2 C3 123.65(13) . . ?
N1 C2 C1 121.92(13) . . ?
C3 C2 C1 114.41(13) . . ?
C4 C3 C2 127.06(14) . . ?
N2 C4 C3 122.69(13) . . ?
N2 C4 C5 120.53(13) . . ?
C3 C4 C5 116.75(13) . . ?
C7 C6 C11 121.52(13) . . ?
C7 C6 N1 119.15(12) . . ?
C11 C6 N1 119.33(12) . . ?
C8 C7 C6 117.71(14) . . ?
C8 C7 C15 118.91(13) . . ?
C6 C7 C15 123.31(13) . . ?
C9 C8 C7 121.34(15) . . ?
C8 C9 C10 120.02(15) . . ?
C9 C10 C11 121.41(15) . . ?
C10 C11 C6 117.77(13) . . ?
C10 C11 C12 120.56(13) . . ?
C6 C11 C12 121.60(13) . . ?
C11 C12 C13 113.48(13) . . ?
C11 C12 C14 112.67(13) . . ?
C13 C12 C14 107.70(13) . . ?
C7 C15 C16 112.80(14) . . ?
C7 C15 C17 111.30(13) . . ?
C16 C15 C17 108.69(13) . . ?
C19 C18 C23 121.53(13) . . ?
C19 C18 N2 120.72(12) . . ?
C23 C18 N2 117.71(12) . . ?
C20 C19 C18 118.27(13) . . ?
C20 C19 C27 119.55(13) . . ?
C18 C19 C27 122.18(13) . . ?
C21 C20 C19 121.04(14) . . ?
C20 C21 C22 119.94(14) . . ?
C21 C22 C23 121.21(14) . . ?
C22 C23 C18 118.02(13) . . ?
C22 C23 C24 119.43(13) . . ?
C18 C23 C24 122.48(12) . . ?
C23 C24 C26 110.58(13) . . ?
C23 C24 C25 112.99(13) . . ?
C26 C24 C25 110.13(13) . . ?
C19 C27 C28 110.44(13) . . ?
C19 C27 C29 111.92(13) . . ?
C28 C27 C29 110.39(13) . . ?

_refine_diff_density_max         0.710
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.075












_chemical_properties_physical    ', Moisture-sensitive'
