# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ajr15
_database_code_depnum_ccdc_archive 'CCDC 1950288'
loop_
_audit_author_name
_audit_author_address
'Austin Ryan'
;University of California Irvine
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2020-01-20 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         ?
_chemical_formula_sum            'C78 H190 Dy2 K2 N6 O21 Si12'
_chemical_formula_weight         2288.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.4899(16)
_cell_length_b                   18.8304(12)
_cell_length_c                   25.7453(16)
_cell_angle_alpha                90
_cell_angle_beta                 103.1276(9)
_cell_angle_gamma                90
_cell_volume                     12034.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.17

_exptl_crystal_description       Sphere
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             4824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    1.477
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3949
_exptl_absorpt_correction_T_max  0.4319
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
   75398 Corrected reflections written to file ajr15s.hkl 
 Estimated minimum and maximum transmission:  0.3949  0.4319 
 The ratio of these values is more reliable than their absolute values! 
 Additional spherical absorption correction applied with mu*r =  0.6000 
 Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74183
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.357
_diffrn_reflns_theta_max         29.158
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15305
_reflns_number_gt                10683
_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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
X-ray Data Collection, Structure Solution and Refinement for ajr25. 
  
A colorless crystal of approximate dimensions 0.048 x 0.141 x 0.264 mm 
was mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer.  The APEX21 program package was used to determine the 
unit-cell parameters and for data collection (30 sec/frame scan time for 
a sphere of diffraction data).  The raw frame data was processed using 
SAINT2 and SADABS3 to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL4 program.  The 
diffraction symmetry was 2/m and the systematic absences were consistent 
with the monoclinic space groups Cc and C2/c.  It was later determined 
that space group C2/c was correct. 
  
The structure was solved by dual space methods and refined on F2 by 
full-matrix least-squares techniques.  The analytical scattering factors5 
for neutral atoms were used throughout the analysis. 
Hydrogen atoms were included using a riding model. The molecule was dimeric. 
There was a half-molecules located about an inversion center. 
  
Least-squares analysis yielded wR2 = 0.0846 and Goof = 1.113 for 567 variables 
refined against 15305 data (0.73 Å), R1 = 0.0373 for those 10683 data with 
I > 2.0 sigma(I). 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         15305
_refine_ls_number_parameters     567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_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 0.65949(2) 0.16550(2) 0.29828(2) 0.01967(5) Uani 1 1 d . . . . .
K1 K 1.02711(3) 0.19981(4) 0.42659(3) 0.02093(15) Uani 1 1 d . . . . .
Si1 Si 0.62477(4) 0.34034(5) 0.29370(4) 0.0315(2) Uani 1 1 d . . . . .
Si2 Si 0.71954(4) 0.30115(5) 0.38221(4) 0.0343(3) Uani 1 1 d . . . . .
Si3 Si 0.63598(4) 0.09039(5) 0.17572(4) 0.0281(2) Uani 1 1 d . . . . .
Si4 Si 0.73578(4) 0.18163(5) 0.20090(4) 0.0254(2) Uani 1 1 d . . . . .
Si5 Si 0.71881(4) 0.01560(5) 0.36865(4) 0.0271(2) Uani 1 1 d . . . . .
Si6 Si 0.61659(4) 0.07130(5) 0.39285(4) 0.0293(2) Uani 1 1 d . . . . .
N1 N 0.67116(11) 0.28040(13) 0.32674(11) 0.0259(6) Uani 1 1 d . . . . .
N3 N 0.68174(11) 0.14279(14) 0.21833(10) 0.0243(6) Uani 1 1 d . . . . .
N2 N 0.66922(10) 0.07793(13) 0.36148(10) 0.0222(6) Uani 1 1 d . . . . .
O1 O 0.57638(9) 0.16537(11) 0.27300(9) 0.0255(5) Uani 1 1 d . . . . .
O2 O 1.09516(9) 0.09475(11) 0.39360(8) 0.0241(5) Uani 1 1 d . . . . .
O3 O 1.14085(9) 0.20235(12) 0.46382(9) 0.0277(5) Uani 1 1 d . . . . .
O4 O 1.08283(10) 0.33101(12) 0.46268(9) 0.0313(6) Uani 1 1 d . . . . .
O5 O 0.96985(9) 0.32931(11) 0.42759(9) 0.0293(5) Uani 1 1 d . . . . .
O6 O 0.93176(10) 0.22906(13) 0.34852(9) 0.0331(6) Uani 1 1 d . . . . .
O7 O 0.98448(8) 0.09857(11) 0.34786(8) 0.0227(5) Uani 1 1 d . . . . .
O8 O 0.91599(8) -0.03758(11) 0.45527(8) 0.0221(5) Uani 1 1 d . . . . .
O9 O 0.94119(8) 0.14943(10) 0.47371(8) 0.0205(5) Uani 1 1 d . . . . .
O10 O 1.04352(8) 0.18013(10) 0.53597(8) 0.0198(5) Uani 1 1 d . . . . .
C1 C 0.52375(12) 0.16557(16) 0.25716(13) 0.0237(7) Uani 1 1 d . . . . .
C2 C 0.64986(17) 0.43465(19) 0.29613(17) 0.0510(12) Uani 1 1 d . . . . .
H2A H 0.6604 0.4504 0.3333 0.076 Uiso 1 1 calc R U . . .
H2B H 0.6212 0.4655 0.2764 0.076 Uiso 1 1 calc R U . . .
H2C H 0.6811 0.4371 0.2799 0.076 Uiso 1 1 calc R U . . .
C3 C 0.60419(17) 0.31982(19) 0.22081(14) 0.0421(10) Uani 1 1 d . . . . .
H3A H 0.6360 0.3209 0.2054 0.063 Uiso 1 1 calc R U . . .
H3B H 0.5780 0.3553 0.2031 0.063 Uiso 1 1 calc R U . . .
H3C H 0.5878 0.2725 0.2158 0.063 Uiso 1 1 calc R U . . .
C4 C 0.56196(15) 0.34238(18) 0.32042(14) 0.0341(9) Uani 1 1 d . . . . .
H4A H 0.5438 0.2963 0.3143 0.051 Uiso 1 1 calc R U . . .
H4B H 0.5378 0.3796 0.3021 0.051 Uiso 1 1 calc R U . . .
H4C H 0.5716 0.3524 0.3588 0.051 Uiso 1 1 calc R U . . .
C5 C 0.77017(16) 0.3695(2) 0.37181(18) 0.0493(11) Uani 1 1 d . . . . .
H5A H 0.7827 0.3579 0.3396 0.074 Uiso 1 1 calc R U . . .
H5B H 0.8009 0.3697 0.4027 0.074 Uiso 1 1 calc R U . . .
H5C H 0.7533 0.4166 0.3678 0.074 Uiso 1 1 calc R U . . .
C6 C 0.69157(17) 0.3375(2) 0.43864(16) 0.0543(12) Uani 1 1 d . . . . .
H6A H 0.6692 0.3792 0.4262 0.081 Uiso 1 1 calc R U . . .
H6B H 0.7213 0.3513 0.4682 0.081 Uiso 1 1 calc R U . . .
H6C H 0.6697 0.3010 0.4508 0.081 Uiso 1 1 calc R U . . .
C7 C 0.75924(15) 0.2194(2) 0.40787(15) 0.0430(10) Uani 1 1 d . . . . .
H7A H 0.7352 0.1838 0.4178 0.064 Uiso 1 1 calc R U . . .
H7B H 0.7876 0.2317 0.4392 0.064 Uiso 1 1 calc R U . . .
H7C H 0.7757 0.2000 0.3800 0.064 Uiso 1 1 calc R U . . .
C8 C 0.57549(14) 0.14083(18) 0.13914(13) 0.0303(8) Uani 1 1 d . . . . .
H8A H 0.5548 0.1574 0.1645 0.045 Uiso 1 1 calc R U . . .
H8B H 0.5529 0.1097 0.1127 0.045 Uiso 1 1 calc R U . . .
H8C H 0.5872 0.1817 0.1211 0.045 Uiso 1 1 calc R U . . .
C9 C 0.61101(16) 0.01631(18) 0.21295(15) 0.0414(10) Uani 1 1 d . . . . .
H9A H 0.6406 -0.0166 0.2269 0.062 Uiso 1 1 calc R U . . .
H9B H 0.5818 -0.0091 0.1887 0.062 Uiso 1 1 calc R U . . .
H9C H 0.5976 0.0361 0.2426 0.062 Uiso 1 1 calc R U . . .
C10 C 0.66464(16) 0.04550(19) 0.12283(14) 0.0404(10) Uani 1 1 d . . . . .
H10A H 0.6766 0.0816 0.1007 0.061 Uiso 1 1 calc R U . . .
H10B H 0.6369 0.0158 0.1005 0.061 Uiso 1 1 calc R U . . .
H10C H 0.6953 0.0158 0.1399 0.061 Uiso 1 1 calc R U . . .
C11 C 0.79113(15) 0.11814(19) 0.19484(14) 0.0379(10) Uani 1 1 d . . . . .
H11A H 0.8024 0.0912 0.2281 0.057 Uiso 1 1 calc R U . . .
H11B H 0.8219 0.1449 0.1881 0.057 Uiso 1 1 calc R U . . .
H11C H 0.7779 0.0853 0.1652 0.057 Uiso 1 1 calc R U . . .
C12 C 0.71943(13) 0.23237(18) 0.13615(13) 0.0296(8) Uani 1 1 d . . . . .
H12A H 0.7045 0.1998 0.1068 0.044 Uiso 1 1 calc R U . . .
H12B H 0.7523 0.2543 0.1299 0.044 Uiso 1 1 calc R U . . .
H12C H 0.6929 0.2694 0.1380 0.044 Uiso 1 1 calc R U . . .
C13 C 0.76732(13) 0.24915(19) 0.25179(13) 0.0319(8) Uani 1 1 d . . . . .
H13A H 0.7405 0.2852 0.2551 0.048 Uiso 1 1 calc R U . . .
H13B H 0.7976 0.2719 0.2407 0.048 Uiso 1 1 calc R U . . .
H13C H 0.7804 0.2258 0.2863 0.048 Uiso 1 1 calc R U . . .
C14 C 0.76340(14) 0.03482(19) 0.32148(14) 0.0341(9) Uani 1 1 d . . . . .
H14A H 0.7416 0.0367 0.2849 0.051 Uiso 1 1 calc R U . . .
H14B H 0.7905 -0.0028 0.3243 0.051 Uiso 1 1 calc R U . . .
H14C H 0.7814 0.0806 0.3306 0.051 Uiso 1 1 calc R U . . .
C15 C 0.76534(15) 0.0112(2) 0.43684(13) 0.0385(9) Uani 1 1 d . . . . .
H15A H 0.7809 0.0582 0.4467 0.058 Uiso 1 1 calc R U . . .
H15B H 0.7943 -0.0229 0.4363 0.058 Uiso 1 1 calc R U . . .
H15C H 0.7450 -0.0041 0.4629 0.058 Uiso 1 1 calc R U . . .
C16 C 0.69198(16) -0.07738(18) 0.35408(15) 0.0421(10) Uani 1 1 d . . . . .
H16A H 0.6703 -0.0904 0.3795 0.063 Uiso 1 1 calc R U . . .
H16B H 0.7222 -0.1106 0.3574 0.063 Uiso 1 1 calc R U . . .
H16C H 0.6696 -0.0795 0.3177 0.063 Uiso 1 1 calc R U . . .
C17 C 0.63534(17) 0.0291(2) 0.46092(15) 0.0465(11) Uani 1 1 d . . . . .
H17A H 0.6460 -0.0203 0.4575 0.070 Uiso 1 1 calc R U . . .
H17B H 0.6043 0.0305 0.4774 0.070 Uiso 1 1 calc R U . . .
H17C H 0.6654 0.0553 0.4832 0.070 Uiso 1 1 calc R U . . .
C18 C 0.55844(15) 0.01914(19) 0.35368(16) 0.0407(10) Uani 1 1 d . . . . .
H18A H 0.5456 0.0411 0.3186 0.061 Uiso 1 1 calc R U . . .
H18B H 0.5293 0.0186 0.3728 0.061 Uiso 1 1 calc R U . . .
H18C H 0.5700 -0.0297 0.3492 0.061 Uiso 1 1 calc R U . . .
C19 C 0.59046(15) 0.16138(17) 0.40559(15) 0.0341(9) Uani 1 1 d . . . . .
H19A H 0.6199 0.1898 0.4268 0.051 Uiso 1 1 calc R U . . .
H19B H 0.5619 0.1561 0.4251 0.051 Uiso 1 1 calc R U . . .
H19C H 0.5760 0.1852 0.3715 0.051 Uiso 1 1 calc R U . . .
C20 C 1.01950(13) 0.04820(17) 0.33249(13) 0.0272(8) Uani 1 1 d . . . . .
H20A H 1.0346 0.0677 0.3033 0.033 Uiso 1 1 calc R U . . .
H20B H 0.9994 0.0042 0.3196 0.033 Uiso 1 1 calc R U . . .
C21 C 1.06417(13) 0.03206(17) 0.38029(13) 0.0259(8) Uani 1 1 d . . . . .
H21A H 1.0490 0.0170 0.4107 0.031 Uiso 1 1 calc R U . . .
H21B H 1.0871 -0.0068 0.3719 0.031 Uiso 1 1 calc R U . . .
C22 C 1.14253(13) 0.08309(18) 0.43430(13) 0.0275(8) Uani 1 1 d . . . . .
H22A H 1.1651 0.0460 0.4229 0.033 Uiso 1 1 calc R U . . .
H22B H 1.1327 0.0670 0.4675 0.033 Uiso 1 1 calc R U . . .
C23 C 1.17287(14) 0.15184(19) 0.44390(15) 0.0341(9) Uani 1 1 d . . . . .
H23A H 1.2075 0.1447 0.4700 0.041 Uiso 1 1 calc R U . . .
H23B H 1.1807 0.1693 0.4102 0.041 Uiso 1 1 calc R U . . .
C24 C 1.16633(14) 0.26979(19) 0.47313(15) 0.0358(9) Uani 1 1 d . . . . .
H24A H 1.1704 0.2906 0.4389 0.043 Uiso 1 1 calc R U . . .
H24B H 1.2026 0.2644 0.4967 0.043 Uiso 1 1 calc R U . . .
C25 C 1.13273(15) 0.31777(19) 0.49884(14) 0.0353(9) Uani 1 1 d . . . . .
H25A H 1.1263 0.2952 0.5316 0.042 Uiso 1 1 calc R U . . .
H25B H 1.1520 0.3631 0.5090 0.042 Uiso 1 1 calc R U . . .
C26 C 1.04814(15) 0.37190(19) 0.48759(15) 0.0375(9) Uani 1 1 d . . . . .
H26A H 1.0671 0.4151 0.5039 0.045 Uiso 1 1 calc R U . . .
H26B H 1.0377 0.3437 0.5161 0.045 Uiso 1 1 calc R U . . .
C27 C 0.99924(16) 0.39199(18) 0.44635(16) 0.0404(10) Uani 1 1 d . . . . .
H27A H 0.9765 0.4246 0.4619 0.048 Uiso 1 1 calc R U . . .
H27B H 1.0099 0.4166 0.4164 0.048 Uiso 1 1 calc R U . . .
C28 C 0.92544(17) 0.3438(2) 0.38505(16) 0.0509(12) Uani 1 1 d . . . . .
H28A H 0.9380 0.3650 0.3548 0.061 Uiso 1 1 calc R U . . .
H28B H 0.9008 0.3779 0.3967 0.061 Uiso 1 1 calc R U . . .
C29 C 0.89666(16) 0.2755(2) 0.36816(16) 0.0487(11) Uani 1 1 d . . . . .
H29A H 0.8856 0.2533 0.3989 0.058 Uiso 1 1 calc R U . . .
H29B H 0.8639 0.2847 0.3399 0.058 Uiso 1 1 calc R U . . .
C30 C 0.90450(14) 0.16719(19) 0.32463(14) 0.0344(9) Uani 1 1 d . . . . .
H30A H 0.8740 0.1808 0.2950 0.041 Uiso 1 1 calc R U . . .
H30B H 0.8900 0.1403 0.3513 0.041 Uiso 1 1 calc R U . . .
C31 C 0.94347(14) 0.12212(19) 0.30393(13) 0.0301(8) Uani 1 1 d . . . . .
H31A H 0.9246 0.0807 0.2845 0.036 Uiso 1 1 calc R U . . .
H31B H 0.9597 0.1499 0.2789 0.036 Uiso 1 1 calc R U . . .
C32 C 0.90704(13) -0.08294(16) 0.41004(12) 0.0233(7) Uani 1 1 d . . . . .
H32A H 0.9356 -0.0755 0.3901 0.028 Uiso 1 1 calc R U . . .
H32B H 0.8719 -0.0717 0.3860 0.028 Uiso 1 1 calc R U . . .
C33 C 0.91627(13) 0.03500(16) 0.44003(12) 0.0223(7) Uani 1 1 d . . . . .
H33A H 0.8798 0.0496 0.4205 0.027 Uiso 1 1 calc R U . . .
H33B H 0.9415 0.0421 0.4164 0.027 Uiso 1 1 calc R U . . .
C34 C 0.93376(13) 0.07834(15) 0.48995(12) 0.0216(7) Uani 1 1 d . . . . .
H34A H 0.9059 0.0769 0.5112 0.026 Uiso 1 1 calc R U . . .
H34B H 0.9678 0.0595 0.5120 0.026 Uiso 1 1 calc R U . . .
C35 C 0.94902(13) 0.19961(17) 0.51697(12) 0.0229(7) Uani 1 1 d . . . . .
H35A H 0.9170 0.1988 0.5327 0.028 Uiso 1 1 calc R U . . .
H35B H 0.9519 0.2479 0.5027 0.028 Uiso 1 1 calc R U . . .
C36 C 0.99867(12) 0.18466(17) 0.56026(12) 0.0226(7) Uani 1 1 d . . . . .
H36A H 1.0044 0.2233 0.5871 0.027 Uiso 1 1 calc R U . . .
H36B H 0.9943 0.1394 0.5784 0.027 Uiso 1 1 calc R U . . .
C37 C 1.09247(12) 0.15926(16) 0.57191(12) 0.0218(7) Uani 1 1 d . . . . .
H37A H 1.0986 0.1905 0.6037 0.026 Uiso 1 1 calc R U . . .
H37B H 1.1228 0.1666 0.5543 0.026 Uiso 1 1 calc R U . . .
O11 O 1.0000 0.27611(19) 0.2500 0.0433(10) Uani 1 2 d S T P . .
C44 C 1.0294(4) 0.3105(5) 0.2932(4) 0.054(2) Uiso 0.5 1 d . . P A 1
H44A H 1.0080 0.3144 0.3207 0.065 Uiso 0.5 1 calc R U P A 1
H44B H 1.0376 0.3591 0.2828 0.065 Uiso 0.5 1 calc R U P A 1
C45 C 1.0542(4) 0.3093(5) 0.2701(4) 0.054(2) Uiso 0.5 1 d . . P A 2
H45A H 1.0753 0.3067 0.2423 0.065 Uiso 0.5 1 calc R U P A 2
H45B H 1.0500 0.3599 0.2788 0.065 Uiso 0.5 1 calc R U P A 2
C46 C 1.0815(2) 0.2721(3) 0.3165(3) 0.0736(17) Uiso 1 1 d . . . . .
H46A H 1.1016 0.2983 0.3475 0.110 Uiso 0.5 1 calc R U P A 1
H46B H 1.0735 0.2242 0.3274 0.110 Uiso 0.5 1 calc R U P A 1
H46C H 1.1031 0.2689 0.2895 0.110 Uiso 0.5 1 calc R U P A 1
H46D H 1.121(4) 0.286(6) 0.338(4) 0.110 Uiso 0.5 1 d . U P B 2
H45C H 1.057(5) 0.300(6) 0.327(5) 0.110 Uiso 0.5 1 d . U P C 2
H46E H 1.093(4) 0.227(6) 0.312(4) 0.110 Uiso 0.5 1 d . U P D 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
Dy1 O1 2.070(2) . ?
Dy1 N1 2.282(3) . ?
Dy1 N2 2.290(2) . ?
Dy1 N3 2.296(3) . ?
Dy1 Si3 3.3846(10) . ?
Dy1 Si6 3.3882(9) . ?
Dy1 Si1 3.4043(9) . ?
K1 O10 2.776(2) . ?
K1 O7 2.815(2) . ?
K1 O6 2.834(2) . ?
K1 O3 2.840(2) . ?
K1 O5 2.845(2) . ?
K1 O2 2.883(2) . ?
K1 O9 2.894(2) . ?
K1 O4 2.896(2) . ?
K1 C35 3.388(3) . ?
Si1 N1 1.714(3) . ?
Si1 C3 1.871(4) . ?
Si1 C4 1.881(3) . ?
Si1 C2 1.884(4) . ?
Si2 N1 1.707(3) . ?
Si2 C7 1.878(4) . ?
Si2 C5 1.885(4) . ?
Si2 C6 1.886(4) . ?
Si3 N3 1.719(3) . ?
Si3 C8 1.873(3) . ?
Si3 C9 1.883(4) . ?
Si3 C10 1.885(3) . ?
Si4 N3 1.707(3) . ?
Si4 C13 1.871(4) . ?
Si4 C11 1.882(3) . ?
Si4 C12 1.884(3) . ?
Si5 N2 1.704(3) . ?
Si5 C14 1.877(3) . ?
Si5 C15 1.884(4) . ?
Si5 C16 1.886(4) . ?
Si6 N2 1.720(3) . ?
Si6 C18 1.871(4) . ?
Si6 C19 1.878(3) . ?
Si6 C17 1.884(4) . ?
O1 C1 1.311(4) . ?
O2 C21 1.418(4) . ?
O2 C22 1.425(4) . ?
O3 C24 1.422(4) . ?
O3 C23 1.423(4) . ?
O4 C25 1.417(4) . ?
O4 C26 1.430(4) . ?
O5 C28 1.411(4) . ?
O5 C27 1.422(4) . ?
O6 C30 1.423(4) . ?
O6 C29 1.423(4) . ?
O7 C20 1.419(4) . ?
O7 C31 1.425(4) . ?
O8 C32 1.420(3) . ?
O8 C33 1.423(3) . ?
O9 C34 1.428(3) . ?
O9 C35 1.439(3) . ?
O10 C36 1.425(3) . ?
O10 C37 1.429(4) . ?
C1 C1 1.183(6) 2_655 ?
C20 C21 1.506(4) . ?
C22 C23 1.499(5) . ?
C24 C25 1.499(5) . ?
C26 C27 1.491(5) . ?
C28 C29 1.495(5) . ?
C30 C31 1.494(5) . ?
C32 C37 1.510(4) 5_756 ?
C33 C34 1.502(4) . ?
C35 C36 1.511(4) . ?
C37 C32 1.510(4) 5_756 ?
O11 C44 1.357(10) 2_755 ?
O11 C44 1.357(10) . ?
O11 C45 1.496(9) 2_755 ?
O11 C45 1.496(9) . ?
C44 C46 1.509(11) . ?
C45 C46 1.422(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 N1 98.71(9) . . ?
O1 Dy1 N2 99.24(9) . . ?
N1 Dy1 N2 117.99(9) . . ?
O1 Dy1 N3 99.29(9) . . ?
N1 Dy1 N3 115.08(9) . . ?
N2 Dy1 N3 119.60(9) . . ?
O1 Dy1 Si3 75.79(6) . . ?
N1 Dy1 Si3 132.70(7) . . ?
N2 Dy1 Si3 109.22(7) . . ?
N3 Dy1 Si3 27.62(7) . . ?
O1 Dy1 Si6 75.59(6) . . ?
N1 Dy1 Si6 107.78(7) . . ?
N2 Dy1 Si6 27.50(7) . . ?
N3 Dy1 Si6 137.09(7) . . ?
Si3 Dy1 Si6 115.69(2) . . ?
O1 Dy1 Si1 75.57(6) . . ?
N1 Dy1 Si1 26.88(7) . . ?
N2 Dy1 Si1 134.93(6) . . ?
N3 Dy1 Si1 105.33(6) . . ?
Si3 Dy1 Si1 112.48(2) . . ?
Si6 Dy1 Si1 114.04(2) . . ?
O10 K1 O7 125.78(6) . . ?
O10 K1 O6 130.74(7) . . ?
O7 K1 O6 59.49(6) . . ?
O10 K1 O3 75.69(6) . . ?
O7 K1 O3 116.88(7) . . ?
O6 K1 O3 151.83(7) . . ?
O10 K1 O5 93.71(6) . . ?
O7 K1 O5 118.17(7) . . ?
O6 K1 O5 58.71(7) . . ?
O3 K1 O5 117.97(7) . . ?
O10 K1 O2 104.19(6) . . ?
O7 K1 O2 58.86(6) . . ?
O6 K1 O2 113.63(7) . . ?
O3 K1 O2 58.31(6) . . ?
O5 K1 O2 159.22(7) . . ?
O10 K1 O9 59.00(6) . . ?
O7 K1 O9 82.81(6) . . ?
O6 K1 O9 75.66(7) . . ?
O3 K1 O9 132.52(6) . . ?
O5 K1 O9 80.71(6) . . ?
O2 K1 O9 117.50(6) . . ?
O10 K1 O4 80.71(6) . . ?
O7 K1 O4 152.86(7) . . ?
O6 K1 O4 109.93(7) . . ?
O3 K1 O4 59.24(7) . . ?
O5 K1 O4 58.74(7) . . ?
O2 K1 O4 113.32(7) . . ?
O9 K1 O4 120.53(6) . . ?
O10 K1 C35 43.94(7) . . ?
O7 K1 C35 107.63(7) . . ?
O6 K1 C35 86.81(7) . . ?
O3 K1 C35 118.83(7) . . ?
O5 K1 C35 67.18(7) . . ?
O2 K1 C35 133.48(7) . . ?
O9 K1 C35 24.93(6) . . ?
O4 K1 C35 95.88(7) . . ?
N1 Si1 C3 111.49(15) . . ?
N1 Si1 C4 112.36(14) . . ?
C3 Si1 C4 107.64(18) . . ?
N1 Si1 C2 114.43(17) . . ?
C3 Si1 C2 104.11(18) . . ?
C4 Si1 C2 106.23(16) . . ?
N1 Si1 Dy1 37.01(9) . . ?
C3 Si1 Dy1 81.16(11) . . ?
C4 Si1 Dy1 104.08(11) . . ?
C2 Si1 Dy1 145.79(13) . . ?
N1 Si2 C7 109.62(15) . . ?
N1 Si2 C5 115.18(17) . . ?
C7 Si2 C5 106.15(18) . . ?
N1 Si2 C6 113.58(17) . . ?
C7 Si2 C6 107.13(19) . . ?
C5 Si2 C6 104.61(17) . . ?
N3 Si3 C8 113.06(14) . . ?
N3 Si3 C9 111.05(15) . . ?
C8 Si3 C9 107.27(17) . . ?
N3 Si3 C10 113.58(16) . . ?
C8 Si3 C10 105.90(16) . . ?
C9 Si3 C10 105.46(17) . . ?
N3 Si3 Dy1 38.24(9) . . ?
C8 Si3 Dy1 102.01(11) . . ?
C9 Si3 Dy1 81.02(12) . . ?
C10 Si3 Dy1 147.68(13) . . ?
N3 Si4 C13 110.55(14) . . ?
N3 Si4 C11 114.48(15) . . ?
C13 Si4 C11 106.18(17) . . ?
N3 Si4 C12 114.85(14) . . ?
C13 Si4 C12 104.39(16) . . ?
C11 Si4 C12 105.55(15) . . ?
N2 Si5 C14 109.89(14) . . ?
N2 Si5 C15 115.21(15) . . ?
C14 Si5 C15 105.42(16) . . ?
N2 Si5 C16 113.04(15) . . ?
C14 Si5 C16 107.20(17) . . ?
C15 Si5 C16 105.50(17) . . ?
N2 Si6 C18 113.07(15) . . ?
N2 Si6 C19 111.21(14) . . ?
C18 Si6 C19 107.41(17) . . ?
N2 Si6 C17 114.03(16) . . ?
C18 Si6 C17 106.42(18) . . ?
C19 Si6 C17 104.08(17) . . ?
N2 Si6 Dy1 37.94(9) . . ?
C18 Si6 Dy1 103.47(12) . . ?
C19 Si6 Dy1 80.66(11) . . ?
C17 Si6 Dy1 146.52(13) . . ?
Si2 N1 Si1 123.39(16) . . ?
Si2 N1 Dy1 120.16(14) . . ?
Si1 N1 Dy1 116.11(14) . . ?
Si4 N3 Si3 123.31(16) . . ?
Si4 N3 Dy1 122.29(14) . . ?
Si3 N3 Dy1 114.14(13) . . ?
Si5 N2 Si6 122.52(15) . . ?
Si5 N2 Dy1 122.07(13) . . ?
Si6 N2 Dy1 114.56(13) . . ?
C1 O1 Dy1 179.7(3) . . ?
C21 O2 C22 112.4(2) . . ?
C21 O2 K1 107.63(17) . . ?
C22 O2 K1 110.80(17) . . ?
C24 O3 C23 112.3(3) . . ?
C24 O3 K1 117.7(2) . . ?
C23 O3 K1 119.50(19) . . ?
C25 O4 C26 110.7(3) . . ?
C25 O4 K1 111.24(19) . . ?
C26 O4 K1 107.17(18) . . ?
C28 O5 C27 111.8(3) . . ?
C28 O5 K1 118.8(2) . . ?
C27 O5 K1 118.9(2) . . ?
C30 O6 C29 111.8(3) . . ?
C30 O6 K1 113.78(18) . . ?
C29 O6 K1 111.99(19) . . ?
C20 O7 C31 112.4(2) . . ?
C20 O7 K1 119.29(18) . . ?
C31 O7 K1 117.03(18) . . ?
C32 O8 C33 111.2(2) . . ?
C34 O9 C35 113.2(2) . . ?
C34 O9 K1 126.40(17) . . ?
C35 O9 K1 97.12(16) . . ?
C36 O10 C37 113.7(2) . . ?
C36 O10 K1 119.09(17) . . ?
C37 O10 K1 126.98(17) . . ?
C1 C1 O1 179.8(4) 2_655 . ?
O7 C20 C21 108.3(3) . . ?
O2 C21 C20 107.8(3) . . ?
O2 C22 C23 107.9(3) . . ?
O3 C23 C22 108.7(3) . . ?
O3 C24 C25 109.1(3) . . ?
O4 C25 C24 109.5(3) . . ?
O4 C26 C27 108.6(3) . . ?
O5 C27 C26 108.8(3) . . ?
O5 C28 C29 108.3(3) . . ?
O6 C29 C28 109.0(3) . . ?
O6 C30 C31 108.7(3) . . ?
O7 C31 C30 108.7(3) . . ?
O8 C32 C37 109.4(2) . 5_756 ?
O8 C33 C34 107.8(2) . . ?
O9 C34 C33 107.0(2) . . ?
O9 C35 C36 113.2(2) . . ?
O9 C35 K1 57.94(13) . . ?
C36 C35 K1 89.00(17) . . ?
O10 C36 C35 108.0(2) . . ?
O10 C37 C32 113.9(2) . 5_756 ?
C44 O11 C44 123.1(9) 2_755 . ?
C45 O11 C45 130.7(8) 2_755 . ?
O11 C44 C46 111.7(7) . . ?
C46 C45 O11 108.8(7) . . ?

_refine_diff_density_max         0.614
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_ajr19
_database_code_depnum_ccdc_archive 'CCDC 1950289'
loop_
_audit_author_name
_audit_author_address
'Austin Ryan'
;University of California Irvine
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2020-01-20 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         ?
_chemical_formula_sum            'C42 H102 Dy K N3 O12 Si6'
_chemical_formula_weight         1211.40

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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      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                   11.0616(10)
_cell_length_b                   27.199(2)
_cell_length_c                   21.7721(19)
_cell_angle_alpha                90
_cell_angle_beta                 103.8855(12)
_cell_angle_gamma                90
_cell_volume                     6359.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.36

_exptl_crystal_description       irregular
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             2560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.227
_exptl_absorpt_coefficient_mu    1.403
_shelx_estimated_absorpt_T_min   0.641
_shelx_estimated_absorpt_T_max   0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3886
_exptl_absorpt_correction_T_max  0.4319
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged. 79596 Corrected reflections written to 
file ajr19s.hkl. Estimated minimum and maximum transmission: 
0.3886  0.4319. The ratio of these values is more reliable 
than their absolute values. Additional spherical absorption correction 
applied with mu*r =  0.6000. Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78631
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.781
_diffrn_reflns_theta_max         29.158
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16185
_reflns_number_gt                12098
_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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
X-ray Data Collection, Structure Solution and Refinement for ajr19.

A dark blue crystal of approximate dimensions 0.140 x 0.145 x 0.192 mm 
was mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer.  The APEX21 program package was used to determine the 
unit-cell parameters and for data collection (60 sec/frame scan time 
for a sphere of diffraction data).  The raw frame data was processed 
using SAINT2 and SADABS3 to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL4 program.  The diffraction 
symmetry was 2/m and the systematic absences were consistent with the 
monoclinic space group P21/n that was later determined to be correct.

The structure was solved by dual space methods and refined on F2 by 
full-matrix least-squares techniques.  The analytical scattering factors 
for neutral atoms were used throughout the analysis.  
Hydrogen atoms were included using a riding model. Several atoms were 
disordered and included using multiple components, partial site-occupancy 
factors and isotropic thermal parameters.

At convergence, wR2 = 0.1025 and Goof = 1.023 for 553 variables refined 
against 16185 data (0.73Å), R1 = 0.0426 for those 12098 data with 
I > 2.0 sigma(I).  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+7.7363P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         16185
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT201_ajr19               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         12 Report
RESPONSE: Disordered atoms were modeled isotropically
;
# end Validation Reply Form

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 -0.02997(2) 0.71511(2) 0.51691(2) 0.02206(5) Uani 0.96 1 d . . P A 1
Dy2 Dy -0.0130(4) 0.73786(18) 0.4919(2) 0.0252(8) Uani 0.04 1 d . . P A 2
Si1 Si 0.14097(9) 0.62086(3) 0.47918(5) 0.0320(2) Uani 1 1 d . . . . .
Si2 Si 0.02165(9) 0.68521(3) 0.36912(4) 0.0269(2) Uani 1 1 d . . . . .
Si3 Si 0.06959(10) 0.76109(4) 0.66534(5) 0.0355(2) Uani 1 1 d . . . . .
Si4 Si 0.23242(9) 0.78819(3) 0.57882(5) 0.0290(2) Uani 1 1 d . . . . .
Si5 Si -0.34246(8) 0.70010(4) 0.46595(4) 0.0269(2) Uani 1 1 d . . . . .
Si6 Si -0.26012(8) 0.80525(3) 0.47626(4) 0.02365(19) Uani 1 1 d . . . . .
N1 N 0.0557(2) 0.67148(10) 0.44806(12) 0.0250(6) Uani 1 1 d . . . . .
N2 N -0.2278(2) 0.74389(9) 0.48113(12) 0.0216(5) Uani 1 1 d . . . . .
N3 N 0.1018(2) 0.76063(10) 0.59160(13) 0.0251(6) Uani 1 1 d . . . . .
C1 C 0.0423(4) 0.56450(13) 0.4764(2) 0.0458(10) Uani 1 1 d . . . . .
H1A H -0.0187 0.5699 0.5018 0.069 Uiso 1 1 calc R U . . .
H1B H 0.0954 0.5364 0.4934 0.069 Uiso 1 1 calc R U . . .
H1C H -0.0014 0.5577 0.4325 0.069 Uiso 1 1 calc R U . . .
C2 C 0.2230(5) 0.63151(16) 0.5640(2) 0.0572(13) Uani 1 1 d . . . . .
H2A H 0.2826 0.6585 0.5666 0.086 Uiso 1 1 calc R U . . .
H2B H 0.2673 0.6015 0.5815 0.086 Uiso 1 1 calc R U . . .
H2C H 0.1618 0.6400 0.5882 0.086 Uiso 1 1 calc R U . . .
C3 C 0.2677(4) 0.60374(15) 0.4392(2) 0.0491(11) Uani 1 1 d . . . . .
H3A H 0.2305 0.5936 0.3955 0.074 Uiso 1 1 calc R U . . .
H3B H 0.3166 0.5765 0.4621 0.074 Uiso 1 1 calc R U . . .
H3C H 0.3221 0.6321 0.4390 0.074 Uiso 1 1 calc R U . . .
C4 C -0.0495(4) 0.63221(15) 0.31782(18) 0.0405(9) Uani 1 1 d . . . . .
H4A H 0.0082 0.6043 0.3252 0.061 Uiso 1 1 calc R U . . .
H4B H -0.0662 0.6420 0.2733 0.061 Uiso 1 1 calc R U . . .
H4C H -0.1277 0.6227 0.3282 0.061 Uiso 1 1 calc R U . . .
C5 C -0.0897(4) 0.73818(15) 0.35134(17) 0.0384(9) Uani 1 1 d . . . . .
H5A H -0.1682 0.7291 0.3617 0.058 Uiso 1 1 calc R U . A 1
H5B H -0.1054 0.7464 0.3063 0.058 Uiso 1 1 calc R U . A 1
H5C H -0.0535 0.7667 0.3767 0.058 Uiso 1 1 calc R U . A 1
C6 C 0.1585(4) 0.70486(15) 0.3380(2) 0.0411(9) Uani 1 1 d . . . . .
H6A H 0.1978 0.7337 0.3616 0.062 Uiso 1 1 calc R U . . .
H6B H 0.1302 0.7132 0.2931 0.062 Uiso 1 1 calc R U . . .
H6C H 0.2190 0.6779 0.3432 0.062 Uiso 1 1 calc R U . . .
C7 C 0.1331(5) 0.70580(16) 0.7134(2) 0.0602(14) Uani 1 1 d . . . . .
H7A H 0.0957 0.6760 0.6915 0.090 Uiso 1 1 calc R U . . .
H7B H 0.1131 0.7078 0.7548 0.090 Uiso 1 1 calc R U . . .
H7C H 0.2237 0.7046 0.7192 0.090 Uiso 1 1 calc R U . . .
C8 C -0.1025(4) 0.76372(16) 0.65879(18) 0.0427(9) Uani 1 1 d . . . . .
H8A H -0.1359 0.7947 0.6388 0.064 Uiso 1 1 calc R U . . .
H8B H -0.1183 0.7617 0.7011 0.064 Uiso 1 1 calc R U . . .
H8C H -0.1433 0.7361 0.6330 0.064 Uiso 1 1 calc R U . . .
C9 C 0.1325(4) 0.81643(17) 0.7149(2) 0.0502(11) Uani 1 1 d . . . . .
H9A H 0.2235 0.8172 0.7222 0.075 Uiso 1 1 calc R U . . .
H9B H 0.1096 0.8145 0.7556 0.075 Uiso 1 1 calc R U . . .
H9C H 0.0973 0.8464 0.6927 0.075 Uiso 1 1 calc R U . . .
C10 C 0.3809(3) 0.76855(15) 0.63577(19) 0.0411(9) Uani 1 1 d . . . . .
H10A H 0.3777 0.7776 0.6789 0.062 Uiso 1 1 calc R U . . .
H10B H 0.4518 0.7850 0.6248 0.062 Uiso 1 1 calc R U . . .
H10C H 0.3905 0.7328 0.6332 0.062 Uiso 1 1 calc R U . . .
C11 C 0.2332(4) 0.85723(14) 0.5815(2) 0.0442(10) Uani 1 1 d . . . . .
H11A H 0.1618 0.8699 0.5496 0.066 Uiso 1 1 calc R U . . .
H11B H 0.3105 0.8695 0.5726 0.066 Uiso 1 1 calc R U . . .
H11C H 0.2276 0.8683 0.6235 0.066 Uiso 1 1 calc R U . . .
C12 C 0.2490(4) 0.77339(15) 0.49676(19) 0.0435(10) Uani 1 1 d . . . . .
H12A H 0.2530 0.7377 0.4918 0.065 Uiso 1 1 calc R U . . .
H12B H 0.3254 0.7884 0.4902 0.065 Uiso 1 1 calc R U . . .
H12C H 0.1771 0.7864 0.4655 0.065 Uiso 1 1 calc R U . . .
C13 C -0.4086(4) 0.68743(14) 0.53627(18) 0.0373(9) Uani 1 1 d . . . . .
H13A H -0.3424 0.6754 0.5714 0.056 Uiso 1 1 calc R U . . .
H13B H -0.4741 0.6625 0.5251 0.056 Uiso 1 1 calc R U . . .
H13C H -0.4438 0.7178 0.5489 0.056 Uiso 1 1 calc R U . . .
C14 C -0.2809(4) 0.64053(14) 0.44314(19) 0.0405(9) Uani 1 1 d . . . . .
H14A H -0.2623 0.6440 0.4015 0.061 Uiso 1 1 calc R U . . .
H14B H -0.3434 0.6147 0.4413 0.061 Uiso 1 1 calc R U . . .
H14C H -0.2046 0.6317 0.4746 0.061 Uiso 1 1 calc R U . . .
C15 C -0.4776(3) 0.71606(16) 0.39838(19) 0.0430(10) Uani 1 1 d . . . . .
H15A H -0.5232 0.7439 0.4104 0.064 Uiso 1 1 calc R U . . .
H15B H -0.5334 0.6877 0.3883 0.064 Uiso 1 1 calc R U . . .
H15C H -0.4468 0.7249 0.3612 0.064 Uiso 1 1 calc R U . . .
C16 C -0.3710(3) 0.82527(14) 0.52514(17) 0.0330(8) Uani 1 1 d . . . . .
H16A H -0.4515 0.8089 0.5095 0.050 Uiso 1 1 calc R U . . .
H16B H -0.3824 0.8610 0.5218 0.050 Uiso 1 1 calc R U . . .
H16C H -0.3367 0.8163 0.5695 0.050 Uiso 1 1 calc R U . . .
C17 C -0.1131(3) 0.84191(12) 0.50395(17) 0.0311(8) Uani 1 1 d . . . . .
H17A H -0.0756 0.8343 0.5484 0.047 Uiso 1 1 calc R U . . .
H17B H -0.1326 0.8771 0.4996 0.047 Uiso 1 1 calc R U . . .
H17C H -0.0545 0.8335 0.4782 0.047 Uiso 1 1 calc R U . . .
C18 C -0.3283(3) 0.82870(14) 0.39407(16) 0.0343(8) Uani 1 1 d . . . . .
H18A H -0.2757 0.8184 0.3660 0.051 Uiso 1 1 calc R U . . .
H18B H -0.3326 0.8647 0.3948 0.051 Uiso 1 1 calc R U . . .
H18C H -0.4123 0.8152 0.3785 0.051 Uiso 1 1 calc R U . . .
K1 K 0.73526(9) 0.53000(3) 0.75796(4) 0.0431(2) Uani 1 1 d . . . . .
O1 O 0.7945(6) 0.5471(3) 0.9153(3) 0.0469(19) Uiso 0.5 1 d . . P B 2
O2 O 0.7824(5) 0.5542(2) 0.8950(3) 0.0294(14) Uiso 0.5 1 d . . P B 1
O3 O 0.6201(5) 0.4923(2) 0.9609(3) 0.0481(14) Uiso 0.5 1 d . . P B 1
O4 O 0.4706(6) 0.5794(3) 0.7704(3) 0.0276(14) Uiso 0.4 1 d . . P B 1
O5 O 0.6070(5) 0.48595(19) 0.9221(3) 0.0380(12) Uiso 0.5 1 d . . P B 2
O6 O 0.3909(5) 0.5351(2) 0.8723(3) 0.0398(12) Uiso 0.5 1 d . . P B 1
O7 O 0.3739(5) 0.52183(19) 0.8367(3) 0.0346(11) Uiso 0.5 1 d . . P B 2
O8 O 0.4706(4) 0.60058(19) 0.7756(2) 0.0374(11) Uiso 0.6 1 d . . P B 2
O9 O 0.6498(2) 0.62462(9) 0.70996(11) 0.0335(6) Uiso 1 1 d . . . . .
O10 O 0.8542(4) 0.62166(16) 0.8129(2) 0.0323(11) Uiso 0.6 1 d . . P B 1
O11 O 0.8219(6) 0.6229(2) 0.8305(4) 0.0324(16) Uiso 0.4 1 d . . P B 2
O12 O 0.9879(3) 0.50423(11) 0.82625(14) 0.0495(7) Uiso 1 1 d . . . . .
O13 O 0.8302(3) 0.42498(11) 0.78789(14) 0.0525(8) Uiso 1 1 d . . . . .
O14 O 0.5619(5) 0.4466(2) 0.7744(3) 0.0450(13) Uiso 0.5 1 d . . P B 2
O15 O 0.5847(5) 0.4322(2) 0.7428(3) 0.0429(13) Uiso 0.5 1 d . . P B 1
O16 O 0.4921(7) 0.4996(3) 0.6624(3) 0.0490(18) Uiso 0.5 1 d . . P B 1
O17 O 0.5239(6) 0.5143(2) 0.6630(3) 0.0393(16) Uiso 0.5 1 d . . P B 2
O18 O 0.6989(7) 0.5279(2) 0.6173(3) 0.0411(17) Uiso 0.5 1 d . . P B 1
O19 O 0.7448(6) 0.5276(2) 0.6212(3) 0.0376(16) Uiso 0.5 1 d . . P B 2
O20 O 0.9277(7) 0.5521(3) 0.7035(4) 0.045(2) Uiso 0.5 1 d . . P B 1
O21 O 0.9635(8) 0.5524(3) 0.7114(4) 0.046(2) Uiso 0.5 1 d . . P B 2
C19 C 0.8199(5) 0.51199(19) 0.9474(2) 0.0615(13) Uiso 1 1 d . . . . .
H19A H 0.8990 0.4968 0.9435 0.074 Uiso 0.5 1 calc R U P B 1
H19B H 0.8346 0.5272 0.9899 0.074 Uiso 0.5 1 calc R U P B 1
H19C H 0.8138 0.5193 0.9911 0.074 Uiso 0.5 1 calc R U P B 2
H19D H 0.9061 0.5014 0.9488 0.074 Uiso 0.5 1 calc R U P B 2
C20 C 0.7233(10) 0.4724(4) 0.9424(6) 0.056(3) Uiso 0.5 1 d . . P B 1
H20A H 0.6976 0.4602 0.8983 0.067 Uiso 0.5 1 calc R U P B 1
H20B H 0.7579 0.4444 0.9702 0.067 Uiso 0.5 1 calc R U P B 1
C21 C 0.7291(8) 0.4722(3) 0.9191(5) 0.037(2) Uiso 0.5 1 d . . P B 2
H21A H 0.7316 0.4667 0.8745 0.045 Uiso 0.5 1 calc R U P B 2
H21B H 0.7526 0.4411 0.9425 0.045 Uiso 0.5 1 calc R U P B 2
C22 C 0.5042(9) 0.4687(3) 0.9363(5) 0.055(2) Uiso 0.5 1 d . . P B 1
H22A H 0.4911 0.4429 0.9661 0.066 Uiso 0.5 1 calc R U P B 1
H22B H 0.5047 0.4529 0.8955 0.066 Uiso 0.5 1 calc R U P B 1
C23 C 0.5130(7) 0.4557(3) 0.8863(4) 0.0376(17) Uiso 0.5 1 d . . P B 2
H23A H 0.5120 0.4238 0.9082 0.045 Uiso 0.5 1 calc R U P B 2
H23B H 0.5298 0.4491 0.8444 0.045 Uiso 0.5 1 calc R U P B 2
C24 C 0.3991(8) 0.5058(3) 0.9267(4) 0.052(2) Uiso 0.5 1 d . . P B 1
H24A H 0.3194 0.4881 0.9229 0.062 Uiso 0.5 1 calc R U P B 1
H24B H 0.4120 0.5273 0.9643 0.062 Uiso 0.5 1 calc R U P B 1
C25 C 0.3891(7) 0.4806(3) 0.8780(4) 0.0396(18) Uiso 0.5 1 d . . P B 2
H25A H 0.3224 0.4565 0.8612 0.048 Uiso 0.5 1 calc R U P B 2
H25B H 0.3794 0.4915 0.9199 0.048 Uiso 0.5 1 calc R U P B 2
C26 C 0.4804(8) 0.5734(3) 0.8804(4) 0.0377(18) Uiso 0.5 1 d . . P B 1
H26A H 0.5643 0.5593 0.8842 0.045 Uiso 0.5 1 calc R U P B 1
H26B H 0.4809 0.5917 0.9198 0.045 Uiso 0.5 1 calc R U P B 1
C27 C 0.4241(8) 0.5667(3) 0.8681(4) 0.0343(17) Uiso 0.5 1 d . . P B 2
H27A H 0.5151 0.5636 0.8852 0.041 Uiso 0.5 1 calc R U P B 2
H27B H 0.3852 0.5739 0.9036 0.041 Uiso 0.5 1 calc R U P B 2
C28 C 0.4503(9) 0.6076(3) 0.8256(4) 0.042(2) Uiso 0.5 1 d . . P B 1
H28A H 0.5053 0.6368 0.8336 0.050 Uiso 0.5 1 calc R U P B 1
H28B H 0.3627 0.6187 0.8177 0.050 Uiso 0.5 1 calc R U P B 1
C29 C 0.3964(8) 0.6070(3) 0.8203(4) 0.0353(18) Uiso 0.5 1 d . . P B 2
H29A H 0.3070 0.6064 0.7983 0.042 Uiso 0.5 1 calc R U P B 2
H29B H 0.4150 0.6392 0.8416 0.042 Uiso 0.5 1 calc R U P B 2
C30 C 0.4500(6) 0.6413(2) 0.7319(3) 0.0403(15) Uiso 0.6 1 d . . P B 2
H30A H 0.3728 0.6355 0.6987 0.048 Uiso 0.6 1 calc R U P B 2
H30B H 0.4390 0.6719 0.7546 0.048 Uiso 0.6 1 calc R U P B 2
C31 C 0.4387(7) 0.6064(3) 0.7121(4) 0.0252(17) Uiso 0.4 1 d . . P B 1
H31A H 0.3958 0.5826 0.6797 0.030 Uiso 0.4 1 calc R U P B 1
H31B H 0.3747 0.6304 0.7172 0.030 Uiso 0.4 1 calc R U P B 1
C32 C 0.5314(9) 0.6458(4) 0.7091(5) 0.032(2) Uiso 0.4 1 d . . P B 2
H32B H 0.5531 0.6809 0.7174 0.039 Uiso 0.4 1 calc R U P B 2
H32A H 0.4896 0.6445 0.6635 0.039 Uiso 0.4 1 calc R U P B 2
C33 C 0.5214(6) 0.6327(3) 0.6837(3) 0.0379(15) Uiso 0.6 1 d . . P B 1
H33A H 0.5027 0.6240 0.6382 0.045 Uiso 0.6 1 calc R U P B 1
H33B H 0.5043 0.6683 0.6865 0.045 Uiso 0.6 1 calc R U P B 1
C34 C 0.7121(7) 0.6698(3) 0.7333(3) 0.0391(15) Uiso 0.6 1 d . . P B 2
H34B H 0.7672 0.6794 0.7056 0.047 Uiso 0.6 1 calc R U P B 2
H34A H 0.6489 0.6960 0.7307 0.047 Uiso 0.6 1 calc R U P B 2
C35 C 0.7541(10) 0.6556(4) 0.7274(5) 0.036(2) Uiso 0.4 1 d . . P B 1
H35A H 0.7826 0.6579 0.6877 0.043 Uiso 0.4 1 calc R U P B 1
H35B H 0.7156 0.6879 0.7314 0.043 Uiso 0.4 1 calc R U P B 1
C36 C 0.7847(9) 0.6668(3) 0.7972(4) 0.037(2) Uiso 0.4 1 d . . P B 2
H36A H 0.8622 0.6853 0.7983 0.044 Uiso 0.4 1 calc R U P B 2
H36B H 0.7386 0.6857 0.8230 0.044 Uiso 0.4 1 calc R U P B 2
C37 C 0.8438(6) 0.6578(2) 0.7645(3) 0.0401(15) Uiso 0.6 1 d . . P B 1
H37A H 0.8509 0.6909 0.7840 0.048 Uiso 0.6 1 calc R U P B 1
H37B H 0.9140 0.6538 0.7440 0.048 Uiso 0.6 1 calc R U P B 1
C38 C 0.8068(7) 0.6371(3) 0.8642(4) 0.0297(15) Uiso 0.5 1 d . . P B 1
H38A H 0.7148 0.6392 0.8513 0.036 Uiso 0.5 1 calc R U P B 1
H38B H 0.8401 0.6699 0.8789 0.036 Uiso 0.5 1 calc R U P B 1
C39 C 0.8384(9) 0.6294(4) 0.8946(5) 0.048(2) Uiso 0.5 1 d . . P B 2
H39A H 0.7581 0.6389 0.9037 0.058 Uiso 0.5 1 calc R U P B 2
H39B H 0.8982 0.6565 0.9088 0.058 Uiso 0.5 1 calc R U P B 2
C40 C 0.8456(7) 0.6002(3) 0.9163(4) 0.0316(16) Uiso 0.5 1 d . . P B 1
H40A H 0.9370 0.5954 0.9262 0.038 Uiso 0.5 1 calc R U P B 1
H40B H 0.8225 0.6119 0.9550 0.038 Uiso 0.5 1 calc R U P B 1
C41 C 0.8852(9) 0.5846(3) 0.9302(5) 0.048(2) Uiso 0.5 1 d . . P B 2
H41A H 0.9628 0.5736 0.9192 0.058 Uiso 0.5 1 calc R U P B 2
H41B H 0.9044 0.5915 0.9761 0.058 Uiso 0.5 1 calc R U P B 2
C42 C 1.0346(5) 0.45640(17) 0.8182(2) 0.0577(12) Uiso 1 1 d . . . . .
H42A H 1.1175 0.4519 0.8473 0.069 Uiso 1 1 calc R U . . .
H42B H 1.0435 0.4524 0.7742 0.069 Uiso 1 1 calc R U . . .
C43 C 0.9466(4) 0.41942(18) 0.8317(2) 0.0565(12) Uiso 1 1 d . . . . .
H43A H 0.9796 0.3859 0.8283 0.068 Uiso 1 1 calc R U . . .
H43B H 0.9365 0.4239 0.8753 0.068 Uiso 1 1 calc R U . . .
C44 C 0.7630(8) 0.3843(3) 0.7928(4) 0.0301(18) Uiso 0.5 1 d . . P B 1
H44A H 0.7396 0.3836 0.8339 0.036 Uiso 0.5 1 calc R U P B 1
H44B H 0.8111 0.3542 0.7890 0.036 Uiso 0.5 1 calc R U P B 1
C45 C 0.7214(10) 0.3902(4) 0.7880(6) 0.055(3) Uiso 0.5 1 d . . P B 2
H45A H 0.7442 0.3570 0.7758 0.066 Uiso 0.5 1 calc R U P B 2
H45B H 0.7114 0.3879 0.8319 0.066 Uiso 0.5 1 calc R U P B 2
C46 C 0.6495(8) 0.3878(3) 0.7391(4) 0.0404(19) Uiso 0.5 1 d . . P B 1
H46A H 0.6743 0.3864 0.6984 0.048 Uiso 0.5 1 calc R U P B 1
H46B H 0.5939 0.3595 0.7407 0.048 Uiso 0.5 1 calc R U P B 1
C47 C 0.6074(9) 0.4027(4) 0.7489(5) 0.052(2) Uiso 0.5 1 d . . P B 2
H47A H 0.5475 0.3754 0.7471 0.062 Uiso 0.5 1 calc R U P B 2
H47B H 0.6166 0.4091 0.7056 0.062 Uiso 0.5 1 calc R U P B 2
C48 C 0.4676(8) 0.4356(3) 0.6996(4) 0.047(2) Uiso 0.5 1 d . . P B 1
H48A H 0.4776 0.4156 0.6631 0.056 Uiso 0.5 1 calc R U P B 1
H48B H 0.4121 0.4162 0.7198 0.056 Uiso 0.5 1 calc R U P B 1
C49 C 0.4382(8) 0.4584(3) 0.7481(4) 0.050(2) Uiso 0.5 1 d . . P B 2
H49A H 0.4041 0.4777 0.7785 0.060 Uiso 0.5 1 calc R U P B 2
H49B H 0.3884 0.4279 0.7377 0.060 Uiso 0.5 1 calc R U P B 2
C50 C 0.4111(10) 0.4653(4) 0.6783(5) 0.060(3) Uiso 0.5 1 d . . P B 1
H50A H 0.3664 0.4798 0.7083 0.072 Uiso 0.5 1 calc R U P B 1
H50B H 0.3492 0.4542 0.6401 0.072 Uiso 0.5 1 calc R U P B 1
C51 C 0.4318(10) 0.4884(4) 0.6879(5) 0.051(2) Uiso 0.5 1 d . . P B 2
H51A H 0.3925 0.4657 0.6533 0.062 Uiso 0.5 1 calc R U P B 2
H51B H 0.3680 0.5137 0.6889 0.062 Uiso 0.5 1 calc R U P B 2
C52 C 0.4875(10) 0.5011(4) 0.5972(5) 0.047(3) Uiso 0.5 1 d . . P B 1
H52A H 0.4018 0.5091 0.5734 0.057 Uiso 0.5 1 calc R U P B 1
H52B H 0.5097 0.4684 0.5831 0.057 Uiso 0.5 1 calc R U P B 1
C53 C 0.5313(10) 0.5023(4) 0.6003(5) 0.047(3) Uiso 0.5 1 d . . P B 2
H53A H 0.4484 0.5057 0.5708 0.056 Uiso 0.5 1 calc R U P B 2
H53B H 0.5597 0.4679 0.5986 0.056 Uiso 0.5 1 calc R U P B 2
C54 C 0.5745(9) 0.5383(4) 0.5840(5) 0.045(2) Uiso 0.5 1 d . . P B 1
H54A H 0.5695 0.5391 0.5380 0.055 Uiso 0.5 1 calc R U P B 1
H54B H 0.5502 0.5712 0.5966 0.055 Uiso 0.5 1 calc R U P B 1
C55 C 0.6209(9) 0.5365(3) 0.5822(4) 0.039(2) Uiso 0.5 1 d . . P B 2
H55A H 0.6207 0.5315 0.5371 0.047 Uiso 0.5 1 calc R U P B 2
H55B H 0.5961 0.5709 0.5876 0.047 Uiso 0.5 1 calc R U P B 2
C56 C 0.7848(10) 0.5621(4) 0.6013(5) 0.048(3) Uiso 0.5 1 d . . P B 1
H56A H 0.7644 0.5958 0.6127 0.057 Uiso 0.5 1 calc R U P B 1
H56B H 0.7775 0.5612 0.5551 0.057 Uiso 0.5 1 calc R U P B 1
C57 C 0.8303(11) 0.5613(4) 0.6089(5) 0.046(2) Uiso 0.5 1 d . . P B 2
H57A H 0.8079 0.5948 0.6203 0.055 Uiso 0.5 1 calc R U P B 2
H57B H 0.8280 0.5610 0.5632 0.055 Uiso 0.5 1 calc R U P B 2
C58 C 0.9136(12) 0.5497(4) 0.6352(5) 0.054(3) Uiso 0.5 1 d . . P B 1
H58A H 0.9342 0.5161 0.6233 0.064 Uiso 0.5 1 calc R U P B 1
H58B H 0.9723 0.5730 0.6227 0.064 Uiso 0.5 1 calc R U P B 1
C59 C 0.9580(10) 0.5488(4) 0.6460(5) 0.050(3) Uiso 0.5 1 d . . P B 2
H59A H 0.9795 0.5150 0.6357 0.060 Uiso 0.5 1 calc R U P B 2
H59B H 1.0190 0.5717 0.6348 0.060 Uiso 0.5 1 calc R U P B 2
C60 C 1.0597(14) 0.5457(5) 0.7367(6) 0.050(3) Uiso 0.5 1 d . . P B 1
H60A H 1.0924 0.5149 0.7227 0.059 Uiso 0.5 1 calc R U P B 1
H60B H 1.1095 0.5735 0.7266 0.059 Uiso 0.5 1 calc R U P B 1
C61 C 1.0810(14) 0.5451(6) 0.7525(7) 0.067(5) Uiso 0.5 1 d . . P B 2
H61A H 1.1364 0.5731 0.7497 0.081 Uiso 0.5 1 calc R U P B 2
H61B H 1.1194 0.5147 0.7407 0.081 Uiso 0.5 1 calc R U P B 2
C62 C 1.0704(12) 0.5439(5) 0.8051(6) 0.045(3) Uiso 0.5 1 d . . P B 1
H62A H 1.0476 0.5765 0.8192 0.054 Uiso 0.5 1 calc R U P B 1
H62B H 1.1585 0.5376 0.8268 0.054 Uiso 0.5 1 calc R U P B 1
C63 C 1.0633(13) 0.5406(5) 0.8197(6) 0.051(4) Uiso 0.5 1 d . . P B 2
H63A H 1.1455 0.5352 0.8492 0.061 Uiso 0.5 1 calc R U P B 2
H63B H 1.0292 0.5719 0.8315 0.061 Uiso 0.5 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
Dy1 N3 2.273(3) . ?
Dy1 N2 2.278(3) . ?
Dy1 N1 2.288(3) . ?
Dy1 Si5 3.3919(10) . ?
Dy1 Si3 3.3929(10) . ?
Dy1 Si1 3.4012(10) . ?
Dy2 N1 2.257(5) . ?
Dy2 N3 2.320(5) . ?
Dy2 N2 2.337(5) . ?
Dy2 C5 2.973(6) . ?
Dy2 Si2 3.136(4) . ?
Dy2 Si4 3.218(4) . ?
Dy2 Si6 3.241(4) . ?
Si1 N1 1.714(3) . ?
Si1 C2 1.874(4) . ?
Si1 C1 1.874(4) . ?
Si1 C3 1.878(4) . ?
Si2 N1 1.710(3) . ?
Si2 C5 1.874(4) . ?
Si2 C4 1.877(4) . ?
Si2 C6 1.878(4) . ?
Si3 N3 1.726(3) . ?
Si3 C7 1.870(4) . ?
Si3 C8 1.876(4) . ?
Si3 C9 1.886(4) . ?
Si4 N3 1.708(3) . ?
Si4 C11 1.879(4) . ?
Si4 C10 1.882(4) . ?
Si4 C12 1.883(4) . ?
Si5 N2 1.713(3) . ?
Si5 C14 1.870(4) . ?
Si5 C15 1.879(4) . ?
Si5 C13 1.880(4) . ?
Si6 N2 1.705(3) . ?
Si6 C18 1.879(3) . ?
Si6 C17 1.879(3) . ?
Si6 C16 1.887(3) . ?
K1 O20 2.740(8) . ?
K1 O17 2.757(6) . ?
K1 O9 2.852(3) . ?
K1 O12 2.918(3) . ?
K1 O10 2.936(4) . ?
K1 O2 2.977(6) . ?
K1 O18 2.992(7) . ?
K1 O21 3.000(9) . ?
K1 O19 3.004(6) . ?
K1 O11 3.012(7) . ?
K1 O14 3.045(6) . ?
K1 O13 3.059(3) . ?
O1 C19 1.178(8) . ?
O1 C41 1.412(11) . ?
O2 C40 1.454(9) . ?
O2 C19 1.600(8) . ?
O3 C20 1.406(12) . ?
O3 C22 1.418(11) . ?
O4 C31 1.434(10) . ?
O4 C28 1.487(11) . ?
O5 C23 1.407(9) . ?
O5 C21 1.418(10) . ?
O6 C24 1.414(10) . ?
O6 C26 1.418(10) . ?
O7 C25 1.423(9) . ?
O7 C27 1.444(10) . ?
O8 C29 1.427(9) . ?
O8 C30 1.442(8) . ?
O9 C35 1.406(10) . ?
O9 C33 1.416(7) . ?
O9 C32 1.426(9) . ?
O9 C34 1.440(7) . ?
O10 C38 1.407(9) . ?
O10 C37 1.427(8) . ?
O11 C39 1.375(12) . ?
O11 C36 1.405(11) . ?
O12 C63 1.323(13) . ?
O12 C42 1.426(5) . ?
O12 C62 1.553(13) . ?
O13 C44 1.352(9) . ?
O13 C43 1.415(5) . ?
O13 C45 1.532(11) . ?
O14 C49 1.388(10) . ?
O14 C47 1.456(12) . ?
O15 C48 1.409(10) . ?
O15 C46 1.415(10) . ?
O16 C50 1.392(13) . ?
O16 C52 1.409(12) . ?
O17 C53 1.425(11) . ?
O17 C51 1.446(12) . ?
O18 C54 1.422(12) . ?
O18 C56 1.431(12) . ?
O19 C57 1.389(12) . ?
O19 C55 1.449(11) . ?
O20 C58 1.459(13) . ?
O20 C60 1.476(16) . ?
O21 C61 1.404(16) . ?
O21 C59 1.415(13) . ?
C19 C20 1.504(12) . ?
C19 C21 1.505(10) . ?
C22 C24 1.514(12) . ?
C23 C25 1.500(10) . ?
C26 C28 1.485(12) . ?
C27 C29 1.490(11) . ?
C30 C32 1.135(11) . ?
C31 C33 1.415(10) . ?
C34 C36 1.432(11) . ?
C35 C37 1.120(11) . ?
C38 C40 1.498(11) . ?
C39 C41 1.470(13) . ?
C42 C43 1.477(6) . ?
C44 C46 1.499(12) . ?
C45 C47 1.385(15) . ?
C48 C50 1.058(12) . ?
C49 C51 1.531(13) . ?
C52 C54 1.472(14) . ?
C53 C55 1.480(14) . ?
C56 C58 1.479(15) . ?
C57 C59 1.488(14) . ?
C60 C62 1.466(18) . ?
C61 C63 1.527(19) . ?

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
N3 Dy1 N2 117.14(9) . . ?
N3 Dy1 N1 117.12(10) . . ?
N2 Dy1 N1 117.97(9) . . ?
N3 Dy1 Si5 136.72(7) . . ?
N2 Dy1 Si5 27.08(7) . . ?
N1 Dy1 Si5 105.85(7) . . ?
N3 Dy1 Si3 27.36(7) . . ?
N2 Dy1 Si3 105.35(7) . . ?
N1 Dy1 Si3 136.41(7) . . ?
Si5 Dy1 Si3 115.36(2) . . ?
N3 Dy1 Si1 106.56(7) . . ?
N2 Dy1 Si1 136.09(7) . . ?
N1 Dy1 Si1 27.02(7) . . ?
Si5 Dy1 Si1 114.35(2) . . ?
Si3 Dy1 Si1 115.83(3) . . ?
N1 Dy2 N3 116.4(2) . . ?
N1 Dy2 N2 116.8(2) . . ?
N3 Dy2 N2 113.0(2) . . ?
N1 Dy2 C5 66.97(14) . . ?
N3 Dy2 C5 156.8(3) . . ?
N2 Dy2 C5 82.20(15) . . ?
N1 Dy2 Si2 32.00(9) . . ?
N3 Dy2 Si2 140.16(17) . . ?
N2 Dy2 Si2 106.00(15) . . ?
C5 Dy2 Si2 35.60(9) . . ?
N1 Dy2 Si4 105.48(15) . . ?
N3 Dy2 Si4 30.85(9) . . ?
N2 Dy2 Si4 136.31(17) . . ?
C5 Dy2 Si4 126.6(2) . . ?
Si2 Dy2 Si4 115.92(14) . . ?
N1 Dy2 Si6 140.25(17) . . ?
N3 Dy2 Si6 101.88(15) . . ?
N2 Dy2 Si6 30.45(8) . . ?
C5 Dy2 Si6 82.24(13) . . ?
Si2 Dy2 Si6 116.17(13) . . ?
Si4 Dy2 Si6 113.11(13) . . ?
N1 Si1 C2 110.83(16) . . ?
N1 Si1 C1 112.53(17) . . ?
C2 Si1 C1 107.4(2) . . ?
N1 Si1 C3 114.65(17) . . ?
C2 Si1 C3 104.9(2) . . ?
C1 Si1 C3 106.01(19) . . ?
N1 Si1 Dy1 37.33(9) . . ?
C2 Si1 Dy1 79.12(14) . . ?
C1 Si1 Dy1 105.73(14) . . ?
C3 Si1 Dy1 144.99(14) . . ?
N1 Si2 C5 110.53(15) . . ?
N1 Si2 C4 112.95(16) . . ?
C5 Si2 C4 107.86(19) . . ?
N1 Si2 C6 114.97(17) . . ?
C5 Si2 C6 104.67(18) . . ?
C4 Si2 C6 105.26(18) . . ?
N1 Si2 Dy2 44.39(13) . . ?
C5 Si2 Dy2 67.46(14) . . ?
C4 Si2 Dy2 137.59(16) . . ?
C6 Si2 Dy2 116.82(16) . . ?
N3 Si3 C7 112.41(18) . . ?
N3 Si3 C8 111.23(15) . . ?
C7 Si3 C8 108.1(2) . . ?
N3 Si3 C9 114.07(18) . . ?
C7 Si3 C9 106.5(2) . . ?
C8 Si3 C9 103.98(19) . . ?
N3 Si3 Dy1 37.23(9) . . ?
C7 Si3 Dy1 103.25(14) . . ?
C8 Si3 Dy1 81.38(13) . . ?
C9 Si3 Dy1 146.14(15) . . ?
N3 Si4 C11 115.55(16) . . ?
N3 Si4 C10 113.98(17) . . ?
C11 Si4 C10 105.47(18) . . ?
N3 Si4 C12 109.83(16) . . ?
C11 Si4 C12 104.0(2) . . ?
C10 Si4 C12 107.24(19) . . ?
N3 Si4 Dy2 44.13(13) . . ?
C11 Si4 Dy2 116.11(15) . . ?
C10 Si4 Dy2 138.25(16) . . ?
C12 Si4 Dy2 67.13(15) . . ?
N2 Si5 C14 110.69(15) . . ?
N2 Si5 C15 113.80(16) . . ?
C14 Si5 C15 105.32(19) . . ?
N2 Si5 C13 112.65(15) . . ?
C14 Si5 C13 107.17(18) . . ?
C15 Si5 C13 106.73(18) . . ?
N2 Si5 Dy1 37.26(9) . . ?
C14 Si5 Dy1 77.50(12) . . ?
C15 Si5 Dy1 141.72(13) . . ?
C13 Si5 Dy1 108.72(13) . . ?
N2 Si6 C18 114.94(15) . . ?
N2 Si6 C17 110.32(14) . . ?
C18 Si6 C17 104.14(17) . . ?
N2 Si6 C16 113.73(15) . . ?
C18 Si6 C16 105.80(16) . . ?
C17 Si6 C16 107.20(16) . . ?
N2 Si6 Dy2 44.01(12) . . ?
C18 Si6 Dy2 115.34(15) . . ?
C17 Si6 Dy2 67.86(14) . . ?
C16 Si6 Dy2 138.60(15) . . ?
Si2 N1 Si1 122.70(16) . . ?
Si2 N1 Dy2 103.60(18) . . ?
Si1 N1 Dy2 133.18(19) . . ?
Si2 N1 Dy1 121.28(14) . . ?
Si1 N1 Dy1 115.65(14) . . ?
Si6 N2 Si5 122.29(15) . . ?
Si6 N2 Dy1 121.83(13) . . ?
Si5 N2 Dy1 115.66(13) . . ?
Si6 N2 Dy2 105.53(17) . . ?
Si5 N2 Dy2 131.19(18) . . ?
Si4 N3 Si3 121.32(16) . . ?
Si4 N3 Dy1 123.01(14) . . ?
Si3 N3 Dy1 115.41(14) . . ?
Si4 N3 Dy2 105.02(18) . . ?
Si3 N3 Dy2 133.08(19) . . ?
Si2 C5 Dy2 76.95(14) . . ?
O20 K1 O9 82.37(17) . . ?
O17 K1 O9 73.63(14) . . ?
O20 K1 O12 61.63(17) . . ?
O17 K1 O12 151.75(14) . . ?
O9 K1 O12 126.59(8) . . ?
O20 K1 O10 70.83(19) . . ?
O9 K1 O10 57.31(10) . . ?
O12 K1 O10 73.49(11) . . ?
O20 K1 O2 114.7(2) . . ?
O9 K1 O2 97.53(12) . . ?
O12 K1 O2 68.06(12) . . ?
O10 K1 O2 56.66(15) . . ?
O20 K1 O18 59.3(2) . . ?
O9 K1 O18 71.98(14) . . ?
O12 K1 O18 113.20(15) . . ?
O10 K1 O18 111.73(16) . . ?
O2 K1 O18 168.06(17) . . ?
O17 K1 O21 114.2(2) . . ?
O9 K1 O21 85.67(17) . . ?
O12 K1 O21 55.97(18) . . ?
O17 K1 O19 58.60(18) . . ?
O9 K1 O19 75.16(13) . . ?
O12 K1 O19 104.04(14) . . ?
O21 K1 O19 55.8(2) . . ?
O17 K1 O11 128.96(18) . . ?
O9 K1 O11 58.05(14) . . ?
O12 K1 O11 77.83(14) . . ?
O21 K1 O11 79.6(2) . . ?
O19 K1 O11 117.09(19) . . ?
O17 K1 O14 61.85(18) . . ?
O9 K1 O14 123.52(12) . . ?
O12 K1 O14 108.31(12) . . ?
O21 K1 O14 142.73(19) . . ?
O19 K1 O14 105.84(17) . . ?
O11 K1 O14 133.9(2) . . ?
O20 K1 O13 91.96(17) . . ?
O17 K1 O13 101.60(15) . . ?
O9 K1 O13 170.83(8) . . ?
O12 K1 O13 55.21(8) . . ?
O10 K1 O13 127.49(11) . . ?
O2 K1 O13 91.38(13) . . ?
O18 K1 O13 98.94(14) . . ?
O21 K1 O13 89.32(17) . . ?
O19 K1 O13 95.68(13) . . ?
O11 K1 O13 128.46(14) . . ?
O14 K1 O13 58.23(12) . . ?
C19 O1 C41 113.2(7) . . ?
C19 O1 K1 117.0(5) . . ?
C41 O1 K1 106.7(5) . . ?
C40 O2 C19 111.6(5) . . ?
C40 O2 K1 117.7(4) . . ?
C19 O2 K1 120.6(3) . . ?
C20 O3 C22 116.2(7) . . ?
C31 O4 C28 113.5(7) . . ?
C31 O4 K1 99.8(4) . . ?
C28 O4 K1 125.9(5) . . ?
C23 O5 C21 113.9(6) . . ?
C24 O6 C26 114.1(6) . . ?
C25 O7 C27 113.2(6) . . ?
C29 O8 C30 109.3(5) . . ?
C35 O9 C33 134.0(6) . . ?
C32 O9 C34 91.2(5) . . ?
C35 O9 K1 105.3(4) . . ?
C33 O9 K1 120.0(3) . . ?
C32 O9 K1 126.3(4) . . ?
C34 O9 K1 123.5(3) . . ?
C38 O10 C37 113.7(5) . . ?
C38 O10 K1 111.2(4) . . ?
C37 O10 K1 109.6(3) . . ?
C39 O11 C36 111.5(8) . . ?
C39 O11 K1 126.0(6) . . ?
C36 O11 K1 115.1(5) . . ?
C63 O12 C42 114.3(6) . . ?
C42 O12 C62 110.0(5) . . ?
C63 O12 K1 108.5(6) . . ?
C42 O12 K1 119.2(3) . . ?
C62 O12 K1 103.9(5) . . ?
C44 O13 C43 106.7(5) . . ?
C43 O13 C45 121.4(5) . . ?
C44 O13 K1 127.9(4) . . ?
C43 O13 K1 117.0(3) . . ?
C45 O13 K1 110.4(5) . . ?
C49 O14 C47 115.3(7) . . ?
C49 O14 K1 111.5(5) . . ?
C47 O14 K1 106.4(5) . . ?
C48 O15 C46 114.6(7) . . ?
C48 O15 K1 113.3(5) . . ?
C46 O15 K1 118.0(5) . . ?
C50 O16 C52 113.6(8) . . ?
C50 O16 K1 121.3(6) . . ?
C52 O16 K1 119.0(6) . . ?
C53 O17 C51 117.1(8) . . ?
C53 O17 K1 121.3(6) . . ?
C51 O17 K1 110.0(5) . . ?
C54 O18 C56 111.3(8) . . ?
C54 O18 K1 113.2(5) . . ?
C56 O18 K1 107.7(5) . . ?
C57 O19 C55 111.6(7) . . ?
C57 O19 K1 111.4(5) . . ?
C55 O19 K1 109.0(5) . . ?
C58 O20 C60 110.2(9) . . ?
C58 O20 K1 121.8(7) . . ?
C60 O20 K1 122.8(6) . . ?
C61 O21 C59 116.1(11) . . ?
C61 O21 K1 118.8(8) . . ?
C59 O21 K1 119.3(7) . . ?
O1 C19 C21 107.4(6) . . ?
C20 C19 O2 113.8(6) . . ?
O3 C20 C19 108.3(8) . . ?
O5 C21 C19 109.9(7) . . ?
O3 C22 C24 110.3(8) . . ?
O5 C23 C25 109.5(6) . . ?
O6 C24 C22 112.6(7) . . ?
O7 C25 C23 113.5(6) . . ?
O6 C26 C28 110.1(7) . . ?
O7 C27 C29 107.4(6) . . ?
C26 C28 O4 106.2(7) . . ?
O8 C29 C27 109.3(7) . . ?
C32 C30 O8 110.8(7) . . ?
C33 C31 O4 126.8(7) . . ?
C30 C32 O9 140.6(9) . . ?
O9 C33 C31 115.8(6) . . ?
C36 C34 O9 113.8(6) . . ?
C37 C35 O9 138.9(9) . . ?
C37 C35 K1 89.9(7) . . ?
O9 C35 K1 51.9(4) . . ?
O11 C36 C34 125.2(8) . . ?
C35 C37 O10 113.4(8) . . ?
O10 C38 C40 107.9(6) . . ?
O11 C39 C41 111.9(8) . . ?
O2 C40 C38 107.9(6) . . ?
O1 C41 C39 109.7(8) . . ?
O12 C42 C43 108.7(4) . . ?
O13 C43 C42 109.2(4) . . ?
O13 C44 C46 105.1(6) . . ?
C47 C45 O13 116.5(9) . . ?
O15 C46 C44 110.6(7) . . ?
C45 C47 O14 108.4(9) . . ?
C50 C48 O15 134.0(11) . . ?
O14 C49 C51 108.4(7) . . ?
C48 C50 O16 105.8(10) . . ?
O17 C51 C49 133.5(8) . . ?
O17 C51 K1 47.3(4) . . ?
C49 C51 K1 87.5(5) . . ?
O16 C52 C54 110.5(9) . . ?
O17 C53 C55 108.0(8) . . ?
O18 C54 C52 111.1(8) . . ?
O19 C55 C53 109.8(8) . . ?
O18 C56 C58 110.3(9) . . ?
O19 C57 C59 110.3(9) . . ?
O20 C58 C56 110.7(9) . . ?
O21 C59 C57 109.6(9) . . ?
C62 C60 O20 109.3(10) . . ?
O21 C61 C63 108.0(12) . . ?
C60 C62 O12 114.5(9) . . ?
O12 C63 C61 113.1(11) . . ?

_refine_diff_density_max         1.467
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_ajr41
_database_code_depnum_ccdc_archive 'CCDC 1950297'
loop_
_audit_author_name
_audit_author_address
'Austin Ryan'
;University of California Irvine
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2020-01-20 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         ?
_chemical_formula_sum            'C78 H190 K2 N6 O21 Si12 Tm2'
_chemical_formula_weight         2301.49

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.453(3)
_cell_length_b                   18.757(2)
_cell_length_c                   25.744(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.1418(15)
_cell_angle_gamma                90
_cell_volume                     11969(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9053
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.96

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             4848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.196
_exptl_absorpt_coefficient_mu    1.719
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6513
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
 Reflections not merged 
   75020 Corrected reflections written to file ajr41s.hkl 
 Estimated minimum and maximum transmission:  0.6513  0.7458 
 The ratio of these values is more reliable than their absolute values! 
 Additional spherical absorption correction applied with mu*r =  0.2000 
 Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73762
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.361
_diffrn_reflns_theta_max         29.125
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15214
_reflns_number_gt                12794
_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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_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)+(0.0193P)²+19.7209P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         15214
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0554
_refine_ls_wR_factor_gt          0.0509
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.006
_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
Tm1 Tm 0.65837(2) 0.16568(2) 0.29756(2) 0.02065(3) Uani 1 1 d . . . . .
K1 K 1.02730(2) 0.20036(2) 0.42669(2) 0.02127(8) Uani 1 1 d . . . . .
Si1 Si 0.62472(3) 0.33931(3) 0.29368(3) 0.03495(15) Uani 1 1 d . . . . .
Si2 Si 0.71921(3) 0.30019(3) 0.38206(3) 0.03671(16) Uani 1 1 d . . . . .
Si3 Si 0.63607(3) 0.09010(3) 0.17668(2) 0.02864(13) Uani 1 1 d . . . . .
Si4 Si 0.73557(2) 0.18185(3) 0.20195(2) 0.02581(12) Uani 1 1 d . . . . .
Si5 Si 0.71891(2) 0.01640(3) 0.36765(2) 0.02727(12) Uani 1 1 d . . . . .
Si6 Si 0.61670(3) 0.07190(3) 0.39142(2) 0.02956(13) Uani 1 1 d . . . . .
N1 N 0.67107(8) 0.27869(9) 0.32662(7) 0.0301(4) Uani 1 1 d . . . . .
N3 N 0.68150(7) 0.14291(9) 0.21970(7) 0.0259(4) Uani 1 1 d . . . . .
N2 N 0.66923(7) 0.07924(8) 0.35988(7) 0.0242(3) Uani 1 1 d . . . . .
O1 O 0.57624(6) 0.16509(7) 0.27258(6) 0.0271(3) Uani 1 1 d . . . . .
O2 O 1.09549(5) 0.09490(7) 0.39376(5) 0.0246(3) Uani 1 1 d . . . . .
O3 O 1.14111(6) 0.20296(8) 0.46398(6) 0.0291(3) Uani 1 1 d . . . . .
O4 O 1.08304(7) 0.33226(8) 0.46276(6) 0.0341(3) Uani 1 1 d . . . . .
O5 O 0.96996(7) 0.33027(7) 0.42789(6) 0.0320(3) Uani 1 1 d . . . . .
O6 O 0.93188(7) 0.22952(8) 0.34877(6) 0.0363(4) Uani 1 1 d . . . . .
O7 O 0.98468(5) 0.09858(7) 0.34790(5) 0.0237(3) Uani 1 1 d . . . . .
O8 O 0.91596(5) -0.03767(7) 0.45508(5) 0.0216(3) Uani 1 1 d . . . . .
O9 O 0.94123(5) 0.15005(7) 0.47368(5) 0.0217(3) Uani 1 1 d . . . . .
O10 O 1.04345(5) 0.18087(7) 0.53589(5) 0.0202(3) Uani 1 1 d . . . . .
C1 C 0.52381(8) 0.16557(10) 0.25714(8) 0.0251(4) Uani 1 1 d . . . . .
C2 C 0.65044(13) 0.43414(12) 0.29661(13) 0.0570(9) Uani 1 1 d . . . . .
H2A H 0.6608 0.4497 0.3339 0.086 Uiso 1 1 calc R U . . .
H2B H 0.6220 0.4654 0.2768 0.086 Uiso 1 1 calc R U . . .
H2C H 0.6819 0.4364 0.2807 0.086 Uiso 1 1 calc R U . . .
C3 C 0.60409(12) 0.31948(13) 0.22042(10) 0.0460(7) Uani 1 1 d . . . . .
H3A H 0.6360 0.3199 0.2052 0.069 Uiso 1 1 calc R U . . .
H3B H 0.5785 0.3558 0.2028 0.069 Uiso 1 1 calc R U . . .
H3C H 0.5870 0.2724 0.2151 0.069 Uiso 1 1 calc R U . . .
C4 C 0.56161(10) 0.34167(11) 0.31990(10) 0.0362(5) Uani 1 1 d . . . . .
H4A H 0.5433 0.2955 0.3136 0.054 Uiso 1 1 calc R U . . .
H4B H 0.5376 0.3791 0.3015 0.054 Uiso 1 1 calc R U . . .
H4C H 0.5710 0.3516 0.3583 0.054 Uiso 1 1 calc R U . . .
C5 C 0.76970(11) 0.36876(13) 0.37172(12) 0.0512(7) Uani 1 1 d . . . . .
H5A H 0.7826 0.3569 0.3397 0.077 Uiso 1 1 calc R U . . .
H5B H 0.8003 0.3693 0.4027 0.077 Uiso 1 1 calc R U . . .
H5C H 0.7526 0.4159 0.3673 0.077 Uiso 1 1 calc R U . . .
C6 C 0.69068(13) 0.33760(16) 0.43780(12) 0.0582(8) Uani 1 1 d . . . . .
H6A H 0.6674 0.3784 0.4246 0.087 Uiso 1 1 calc R U . . .
H6B H 0.7203 0.3530 0.4671 0.087 Uiso 1 1 calc R U . . .
H6C H 0.6695 0.3008 0.4507 0.087 Uiso 1 1 calc R U . . .
C7 C 0.75917(11) 0.21919(14) 0.40897(10) 0.0462(6) Uani 1 1 d . . . . .
H7A H 0.7352 0.1835 0.4189 0.069 Uiso 1 1 calc R U . . .
H7B H 0.7871 0.2323 0.4405 0.069 Uiso 1 1 calc R U . . .
H7C H 0.7762 0.1994 0.3816 0.069 Uiso 1 1 calc R U . . .
C8 C 0.57557(9) 0.14068(12) 0.13961(9) 0.0318(5) Uani 1 1 d . . . . .
H8A H 0.5557 0.1596 0.1650 0.048 Uiso 1 1 calc R U . . .
H8B H 0.5521 0.1087 0.1144 0.048 Uiso 1 1 calc R U . . .
H8C H 0.5873 0.1802 0.1200 0.048 Uiso 1 1 calc R U . . .
C9 C 0.61103(11) 0.01545(12) 0.21344(9) 0.0401(6) Uani 1 1 d . . . . .
H9A H 0.6407 -0.0177 0.2272 0.060 Uiso 1 1 calc R U . . .
H9B H 0.5819 -0.0099 0.1890 0.060 Uiso 1 1 calc R U . . .
H9C H 0.5975 0.0351 0.2432 0.060 Uiso 1 1 calc R U . . .
C10 C 0.66506(11) 0.04515(12) 0.12404(10) 0.0423(6) Uani 1 1 d . . . . .
H10A H 0.6783 0.0814 0.1027 0.063 Uiso 1 1 calc R U . . .
H10B H 0.6370 0.0166 0.1008 0.063 Uiso 1 1 calc R U . . .
H10C H 0.6950 0.0141 0.1412 0.063 Uiso 1 1 calc R U . . .
C11 C 0.79106(10) 0.11810(13) 0.19569(9) 0.0383(6) Uani 1 1 d . . . . .
H11A H 0.8025 0.0910 0.2289 0.057 Uiso 1 1 calc R U . . .
H11B H 0.8218 0.1450 0.1889 0.057 Uiso 1 1 calc R U . . .
H11C H 0.7778 0.0852 0.1661 0.057 Uiso 1 1 calc R U . . .
C12 C 0.71851(9) 0.23267(12) 0.13710(8) 0.0296(5) Uani 1 1 d . . . . .
H12A H 0.7037 0.1998 0.1078 0.044 Uiso 1 1 calc R U . . .
H12B H 0.7512 0.2551 0.1307 0.044 Uiso 1 1 calc R U . . .
H12C H 0.6918 0.2695 0.1391 0.044 Uiso 1 1 calc R U . . .
C13 C 0.76743(9) 0.24997(12) 0.25258(9) 0.0327(5) Uani 1 1 d . . . . .
H13A H 0.7412 0.2875 0.2546 0.049 Uiso 1 1 calc R U . . .
H13B H 0.7987 0.2710 0.2421 0.049 Uiso 1 1 calc R U . . .
H13C H 0.7791 0.2271 0.2875 0.049 Uiso 1 1 calc R U . . .
C14 C 0.76383(9) 0.03448(13) 0.32053(9) 0.0342(5) Uani 1 1 d . . . . .
H14A H 0.7423 0.0343 0.2838 0.051 Uiso 1 1 calc R U . . .
H14B H 0.7916 -0.0026 0.3246 0.051 Uiso 1 1 calc R U . . .
H14C H 0.7811 0.0811 0.3286 0.051 Uiso 1 1 calc R U . . .
C15 C 0.76542(10) 0.01323(14) 0.43607(9) 0.0403(6) Uani 1 1 d . . . . .
H15A H 0.7807 0.0607 0.4456 0.060 Uiso 1 1 calc R U . . .
H15B H 0.7947 -0.0207 0.4360 0.060 Uiso 1 1 calc R U . . .
H15C H 0.7451 -0.0020 0.4622 0.060 Uiso 1 1 calc R U . . .
C16 C 0.69219(11) -0.07692(12) 0.35379(10) 0.0420(6) Uani 1 1 d . . . . .
H16A H 0.6707 -0.0898 0.3795 0.063 Uiso 1 1 calc R U . . .
H16B H 0.7224 -0.1102 0.3570 0.063 Uiso 1 1 calc R U . . .
H16C H 0.6695 -0.0794 0.3176 0.063 Uiso 1 1 calc R U . . .
C17 C 0.63577(12) 0.02955(14) 0.45940(10) 0.0489(7) Uani 1 1 d . . . . .
H17A H 0.6471 -0.0198 0.4559 0.073 Uiso 1 1 calc R U . . .
H17B H 0.6046 0.0301 0.4758 0.073 Uiso 1 1 calc R U . . .
H17C H 0.6655 0.0563 0.4818 0.073 Uiso 1 1 calc R U . . .
C18 C 0.55846(10) 0.01908(12) 0.35234(11) 0.0407(6) Uani 1 1 d . . . . .
H18A H 0.5461 0.0403 0.3169 0.061 Uiso 1 1 calc R U . . .
H18B H 0.5289 0.0195 0.3710 0.061 Uiso 1 1 calc R U . . .
H18C H 0.5699 -0.0302 0.3487 0.061 Uiso 1 1 calc R U . . .
C19 C 0.58988(10) 0.16202(11) 0.40411(10) 0.0350(5) Uani 1 1 d . . . . .
H19A H 0.6194 0.1915 0.4242 0.052 Uiso 1 1 calc R U . . .
H19B H 0.5622 0.1565 0.4248 0.052 Uiso 1 1 calc R U . . .
H19C H 0.5740 0.1851 0.3700 0.052 Uiso 1 1 calc R U . . .
C20 C 1.01984(8) 0.04780(11) 0.33264(8) 0.0270(4) Uani 1 1 d . . . . .
H20A H 1.0350 0.0672 0.3034 0.032 Uiso 1 1 calc R U . . .
H20B H 0.9998 0.0036 0.3199 0.032 Uiso 1 1 calc R U . . .
C21 C 1.06438(8) 0.03192(10) 0.38023(8) 0.0256(4) Uani 1 1 d . . . . .
H21A H 1.0491 0.0167 0.4106 0.031 Uiso 1 1 calc R U . . .
H21B H 1.0874 -0.0070 0.3718 0.031 Uiso 1 1 calc R U . . .
C22 C 1.14274(8) 0.08318(12) 0.43456(9) 0.0292(4) Uani 1 1 d . . . . .
H22A H 1.1653 0.0459 0.4234 0.035 Uiso 1 1 calc R U . . .
H22B H 1.1328 0.0672 0.4677 0.035 Uiso 1 1 calc R U . . .
C23 C 1.17327(9) 0.15206(13) 0.44420(9) 0.0349(5) Uani 1 1 d . . . . .
H23A H 1.2079 0.1448 0.4705 0.042 Uiso 1 1 calc R U . . .
H23B H 1.1813 0.1695 0.4105 0.042 Uiso 1 1 calc R U . . .
C24 C 1.16664(10) 0.27102(13) 0.47346(10) 0.0374(5) Uani 1 1 d . . . . .
H24A H 1.1707 0.2920 0.4393 0.045 Uiso 1 1 calc R U . . .
H24B H 1.2030 0.2657 0.4971 0.045 Uiso 1 1 calc R U . . .
C25 C 1.13288(10) 0.31874(12) 0.49905(10) 0.0386(5) Uani 1 1 d . . . . .
H25A H 1.1263 0.2958 0.5316 0.046 Uiso 1 1 calc R U . . .
H25B H 1.1521 0.3642 0.5095 0.046 Uiso 1 1 calc R U . . .
C26 C 1.04850(11) 0.37314(12) 0.48784(10) 0.0418(6) Uani 1 1 d . . . . .
H26A H 1.0675 0.4165 0.5042 0.050 Uiso 1 1 calc R U . . .
H26B H 1.0381 0.3447 0.5163 0.050 Uiso 1 1 calc R U . . .
C27 C 0.99940(11) 0.39349(12) 0.44655(11) 0.0444(6) Uani 1 1 d . . . . .
H27A H 0.9766 0.4263 0.4621 0.053 Uiso 1 1 calc R U . . .
H27B H 1.0100 0.4182 0.4165 0.053 Uiso 1 1 calc R U . . .
C28 C 0.92546(13) 0.34439(14) 0.38507(11) 0.0592(9) Uani 1 1 d . . . . .
H28A H 0.9381 0.3653 0.3548 0.071 Uiso 1 1 calc R U . . .
H28B H 0.9008 0.3789 0.3964 0.071 Uiso 1 1 calc R U . . .
C29 C 0.89656(11) 0.27620(15) 0.36846(11) 0.0553(8) Uani 1 1 d . . . . .
H29A H 0.8856 0.2540 0.3993 0.066 Uiso 1 1 calc R U . . .
H29B H 0.8637 0.2854 0.3403 0.066 Uiso 1 1 calc R U . . .
C30 C 0.90453(9) 0.16738(13) 0.32487(9) 0.0367(5) Uani 1 1 d . . . . .
H30A H 0.8739 0.1810 0.2954 0.044 Uiso 1 1 calc R U . . .
H30B H 0.8902 0.1403 0.3516 0.044 Uiso 1 1 calc R U . . .
C31 C 0.94378(9) 0.12220(12) 0.30384(8) 0.0321(5) Uani 1 1 d . . . . .
H31A H 0.9249 0.0807 0.2843 0.038 Uiso 1 1 calc R U . . .
H31B H 0.9601 0.1503 0.2790 0.038 Uiso 1 1 calc R U . . .
C32 C 0.90713(8) -0.08332(10) 0.40977(7) 0.0236(4) Uani 1 1 d . . . . .
H32A H 0.9357 -0.0758 0.3899 0.028 Uiso 1 1 calc R U . . .
H32B H 0.8719 -0.0722 0.3856 0.028 Uiso 1 1 calc R U . . .
C33 C 0.91639(8) 0.03523(10) 0.43978(8) 0.0231(4) Uani 1 1 d . . . . .
H33A H 0.8800 0.0499 0.4200 0.028 Uiso 1 1 calc R U . . .
H33B H 0.9419 0.0423 0.4164 0.028 Uiso 1 1 calc R U . . .
C34 C 0.93360(8) 0.07882(10) 0.48978(8) 0.0218(4) Uani 1 1 d . . . . .
H34A H 0.9055 0.0774 0.5108 0.026 Uiso 1 1 calc R U . . .
H34B H 0.9676 0.0598 0.5121 0.026 Uiso 1 1 calc R U . . .
C35 C 0.94889(8) 0.20019(10) 0.51684(8) 0.0234(4) Uani 1 1 d . . . . .
H35A H 0.9168 0.1992 0.5325 0.028 Uiso 1 1 calc R U . . .
H35B H 0.9517 0.2487 0.5026 0.028 Uiso 1 1 calc R U . . .
C36 C 0.99841(8) 0.18550(10) 0.56008(8) 0.0220(4) Uani 1 1 d . . . . .
H36A H 1.0041 0.2244 0.5868 0.026 Uiso 1 1 calc R U . . .
H36B H 0.9941 0.1402 0.5784 0.026 Uiso 1 1 calc R U . . .
C37 C 1.09229(8) 0.15994(10) 0.57201(8) 0.0221(4) Uani 1 1 d . . . . .
H37A H 1.0982 0.1913 0.6037 0.026 Uiso 1 1 calc R U . . .
H37B H 1.1227 0.1673 0.5545 0.026 Uiso 1 1 calc R U . . .
O11 O 1.0000 0.27621(12) 0.2500 0.0462(6) Uani 1 2 d S T P . .
C44 C 1.0287(3) 0.3110(3) 0.2936(3) 0.0586(15) Uiso 0.5 1 d . . P A 1
H44A H 1.0071 0.3137 0.3211 0.070 Uiso 0.5 1 calc R U P A 1
H44B H 1.0363 0.3603 0.2836 0.070 Uiso 0.5 1 calc R U P A 1
C45 C 1.0554(2) 0.3094(3) 0.2707(2) 0.0534(14) Uiso 0.5 1 d . . P A 2
H45A H 1.0768 0.3062 0.2432 0.064 Uiso 0.5 1 calc R U P A 2
H45B H 1.0515 0.3604 0.2791 0.064 Uiso 0.5 1 calc R U P A 2
C46 C 1.08158(14) 0.2729(2) 0.31658(14) 0.0731(9) Uiso 1 1 d . . . . .
H46A H 1.0741 0.2243 0.3269 0.110 Uiso 0.5 1 calc R U P A 1
H46B H 1.1015 0.2988 0.3480 0.110 Uiso 0.5 1 calc R U P A 1
H46C H 1.1032 0.2709 0.2896 0.110 Uiso 0.5 1 calc R U P A 1
H46D H 1.0621 0.2803 0.3449 0.110 Uiso 0.5 1 calc R U P A 2
H46E H 1.1185 0.2908 0.3284 0.110 Uiso 0.5 1 calc R U P A 2
H46F H 1.0825 0.2218 0.3087 0.110 Uiso 0.5 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
Tm1 O1 2.0428(14) . ?
Tm1 N1 2.2465(17) . ?
Tm1 N2 2.2533(16) . ?
Tm1 N3 2.2548(16) . ?
Tm1 Si3 3.3487(7) . ?
Tm1 Si6 3.3502(6) . ?
Tm1 Si1 3.3632(7) . ?
K1 O10 2.7714(13) . ?
K1 O7 2.8168(14) . ?
K1 O6 2.8296(15) . ?
K1 O3 2.8375(15) . ?
K1 O5 2.8441(15) . ?
K1 O2 2.8833(14) . ?
K1 O9 2.8911(14) . ?
K1 O4 2.8979(15) . ?
K1 C35 3.388(2) . ?
Si1 N1 1.717(2) . ?
Si1 C3 1.876(3) . ?
Si1 C4 1.879(2) . ?
Si1 C2 1.891(2) . ?
Si2 N1 1.705(2) . ?
Si2 C7 1.871(3) . ?
Si2 C5 1.879(2) . ?
Si2 C6 1.885(2) . ?
Si3 N3 1.721(2) . ?
Si3 C8 1.875(2) . ?
Si3 C9 1.881(2) . ?
Si3 C10 1.883(2) . ?
Si4 N3 1.7092(18) . ?
Si4 C13 1.873(2) . ?
Si4 C11 1.885(2) . ?
Si4 C12 1.886(2) . ?
Si5 N2 1.7069(17) . ?
Si5 C14 1.877(2) . ?
Si5 C16 1.882(2) . ?
Si5 C15 1.887(2) . ?
Si6 N2 1.7203(17) . ?
Si6 C18 1.874(3) . ?
Si6 C19 1.879(2) . ?
Si6 C17 1.882(2) . ?
O1 C1 1.303(2) . ?
O2 C21 1.421(2) . ?
O2 C22 1.422(2) . ?
O3 C23 1.425(3) . ?
O3 C24 1.428(3) . ?
O4 C25 1.417(3) . ?
O4 C26 1.427(3) . ?
O5 C28 1.414(3) . ?
O5 C27 1.426(3) . ?
O6 C30 1.424(3) . ?
O6 C29 1.428(3) . ?
O7 C20 1.422(2) . ?
O7 C31 1.425(2) . ?
O8 C32 1.423(2) . ?
O8 C33 1.424(2) . ?
O9 C34 1.425(2) . ?
O9 C35 1.435(2) . ?
O10 C36 1.426(2) . ?
O10 C37 1.428(2) . ?
C1 C1 1.184(4) 2_655 ?
C20 C21 1.498(3) . ?
C22 C23 1.499(3) . ?
C24 C25 1.494(3) . ?
C26 C27 1.494(4) . ?
C28 C29 1.489(4) . ?
C30 C31 1.502(3) . ?
C32 C37 1.511(3) 5_756 ?
C33 C34 1.504(3) . ?
C35 C36 1.505(3) . ?
C37 C32 1.511(3) 5_756 ?
O11 C44 1.359(6) 2_755 ?
O11 C44 1.359(6) . ?
O11 C45 1.523(6) . ?
O11 C45 1.523(6) 2_755 ?
C44 C46 1.520(7) . ?
C45 C46 1.396(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tm1 N1 99.76(6) . . ?
O1 Tm1 N2 99.86(6) . . ?
N1 Tm1 N2 117.18(6) . . ?
O1 Tm1 N3 100.05(6) . . ?
N1 Tm1 N3 115.33(6) . . ?
N2 Tm1 N3 118.82(6) . . ?
O1 Tm1 Si3 76.11(4) . . ?
N1 Tm1 Si3 133.63(5) . . ?
N2 Tm1 Si3 108.93(4) . . ?
N3 Tm1 Si3 27.99(5) . . ?
O1 Tm1 Si6 75.82(4) . . ?
N1 Tm1 Si6 107.49(4) . . ?
N2 Tm1 Si6 27.91(4) . . ?
N3 Tm1 Si6 136.99(4) . . ?
Si3 Tm1 Si6 115.686(17) . . ?
O1 Tm1 Si1 76.14(4) . . ?
N1 Tm1 Si1 27.46(5) . . ?
N2 Tm1 Si1 135.00(4) . . ?
N3 Tm1 Si1 105.86(4) . . ?
Si3 Tm1 Si1 113.211(16) . . ?
Si6 Tm1 Si1 114.179(14) . . ?
O10 K1 O7 125.81(4) . . ?
O10 K1 O6 130.55(4) . . ?
O7 K1 O6 59.51(4) . . ?
O10 K1 O3 75.79(4) . . ?
O7 K1 O3 116.85(4) . . ?
O6 K1 O3 151.92(5) . . ?
O10 K1 O5 93.45(4) . . ?
O7 K1 O5 118.29(4) . . ?
O6 K1 O5 58.82(4) . . ?
O3 K1 O5 117.94(5) . . ?
O10 K1 O2 104.32(4) . . ?
O7 K1 O2 58.83(4) . . ?
O6 K1 O2 113.66(4) . . ?
O3 K1 O2 58.31(4) . . ?
O5 K1 O2 159.34(4) . . ?
O10 K1 O9 58.95(4) . . ?
O7 K1 O9 82.86(4) . . ?
O6 K1 O9 75.51(5) . . ?
O3 K1 O9 132.57(4) . . ?
O5 K1 O9 80.54(4) . . ?
O2 K1 O9 117.59(4) . . ?
O10 K1 O4 80.72(4) . . ?
O7 K1 O4 152.83(4) . . ?
O6 K1 O4 109.94(5) . . ?
O3 K1 O4 59.28(5) . . ?
O5 K1 O4 58.68(5) . . ?
O2 K1 O4 113.35(4) . . ?
O9 K1 O4 120.46(4) . . ?
O10 K1 C35 43.90(4) . . ?
O7 K1 C35 107.60(5) . . ?
O6 K1 C35 86.64(5) . . ?
O3 K1 C35 118.91(5) . . ?
O5 K1 C35 67.03(4) . . ?
O2 K1 C35 133.52(4) . . ?
O9 K1 C35 24.84(4) . . ?
O4 K1 C35 95.92(4) . . ?
N1 Si1 C3 111.64(10) . . ?
N1 Si1 C4 112.70(9) . . ?
C3 Si1 C4 107.40(12) . . ?
N1 Si1 C2 114.22(12) . . ?
C3 Si1 C2 103.99(13) . . ?
C4 Si1 C2 106.26(10) . . ?
N1 Si1 Tm1 37.10(6) . . ?
C3 Si1 Tm1 81.32(7) . . ?
C4 Si1 Tm1 104.18(7) . . ?
C2 Si1 Tm1 145.70(9) . . ?
N1 Si2 C7 110.16(10) . . ?
N1 Si2 C5 115.32(12) . . ?
C7 Si2 C5 106.04(13) . . ?
N1 Si2 C6 113.43(12) . . ?
C7 Si2 C6 106.95(14) . . ?
C5 Si2 C6 104.32(12) . . ?
N3 Si3 C8 112.97(9) . . ?
N3 Si3 C9 111.08(10) . . ?
C8 Si3 C9 107.44(11) . . ?
N3 Si3 C10 113.88(11) . . ?
C8 Si3 C10 105.74(11) . . ?
C9 Si3 C10 105.18(11) . . ?
N3 Si3 Tm1 37.93(5) . . ?
C8 Si3 Tm1 101.82(7) . . ?
C9 Si3 Tm1 81.53(8) . . ?
C10 Si3 Tm1 147.88(9) . . ?
N3 Si4 C13 110.68(9) . . ?
N3 Si4 C11 114.60(10) . . ?
C13 Si4 C11 106.13(11) . . ?
N3 Si4 C12 114.54(9) . . ?
C13 Si4 C12 104.32(10) . . ?
C11 Si4 C12 105.73(10) . . ?
N2 Si5 C14 110.08(9) . . ?
N2 Si5 C16 113.19(10) . . ?
C14 Si5 C16 107.00(11) . . ?
N2 Si5 C15 114.97(10) . . ?
C14 Si5 C15 105.30(11) . . ?
C16 Si5 C15 105.70(11) . . ?
N2 Si6 C18 113.18(10) . . ?
N2 Si6 C19 111.23(9) . . ?
C18 Si6 C19 107.13(11) . . ?
N2 Si6 C17 114.13(10) . . ?
C18 Si6 C17 106.34(12) . . ?
C19 Si6 C17 104.18(11) . . ?
N2 Si6 Tm1 37.82(5) . . ?
C18 Si6 Tm1 103.41(8) . . ?
C19 Si6 Tm1 80.80(7) . . ?
C17 Si6 Tm1 146.63(9) . . ?
Si2 N1 Si1 122.63(10) . . ?
Si2 N1 Tm1 121.57(10) . . ?
Si1 N1 Tm1 115.44(10) . . ?
Si4 N3 Si3 122.54(10) . . ?
Si4 N3 Tm1 123.06(10) . . ?
Si3 N3 Tm1 114.08(9) . . ?
Si5 N2 Si6 121.60(9) . . ?
Si5 N2 Tm1 123.23(8) . . ?
Si6 N2 Tm1 114.27(8) . . ?
C1 O1 Tm1 179.09(15) . . ?
C21 O2 C22 112.53(15) . . ?
C21 O2 K1 107.65(10) . . ?
C22 O2 K1 110.69(11) . . ?
C23 O3 C24 112.58(16) . . ?
C23 O3 K1 119.53(12) . . ?
C24 O3 K1 117.59(13) . . ?
C25 O4 C26 110.44(18) . . ?
C25 O4 K1 110.99(12) . . ?
C26 O4 K1 107.25(12) . . ?
C28 O5 C27 111.91(19) . . ?
C28 O5 K1 118.29(13) . . ?
C27 O5 K1 118.97(14) . . ?
C30 O6 C29 111.72(19) . . ?
C30 O6 K1 113.87(11) . . ?
C29 O6 K1 112.02(13) . . ?
C20 O7 C31 112.35(15) . . ?
C20 O7 K1 119.30(11) . . ?
C31 O7 K1 117.04(11) . . ?
C32 O8 C33 111.16(14) . . ?
C34 O9 C35 113.12(14) . . ?
C34 O9 K1 126.45(11) . . ?
C35 O9 K1 97.33(10) . . ?
C36 O10 C37 113.55(14) . . ?
C36 O10 K1 119.10(11) . . ?
C37 O10 K1 127.11(10) . . ?
C1 C1 O1 179.5(2) 2_655 . ?
O7 C20 C21 108.30(15) . . ?
O2 C21 C20 108.14(16) . . ?
O2 C22 C23 107.96(18) . . ?
O3 C23 C22 108.56(16) . . ?
O3 C24 C25 109.02(18) . . ?
O4 C25 C24 109.57(19) . . ?
O4 C26 C27 108.49(19) . . ?
O5 C27 C26 108.52(18) . . ?
O5 C28 C29 108.6(2) . . ?
O6 C29 C28 108.6(2) . . ?
O6 C30 C31 108.53(19) . . ?
O7 C31 C30 108.31(16) . . ?
O8 C32 C37 109.24(15) . 5_756 ?
O8 C33 C34 107.72(15) . . ?
O9 C34 C33 107.05(15) . . ?
O9 C35 C36 113.34(15) . . ?
O9 C35 K1 57.83(8) . . ?
C36 C35 K1 88.97(11) . . ?
O10 C36 C35 108.02(15) . . ?
O10 C37 C32 114.17(15) . 5_756 ?
C44 O11 C44 122.6(6) 2_755 . ?
C45 O11 C45 131.7(5) . 2_755 ?
O11 C44 C46 111.0(5) . . ?
C46 C45 O11 108.8(4) . . ?

_refine_diff_density_max         0.652
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_ajr29
_database_code_depnum_ccdc_archive 'CCDC 1950294'
loop_
_audit_author_name
_audit_author_address
'Austin Ryan'
;University of California Irvine
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2020-01-20 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         ?
_chemical_formula_sum            'C42 H102 K N3 O12 Si6 Tm'
_chemical_formula_weight         1217.83

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'
K K 0.2009 0.2494 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   21.956(2)
_cell_length_b                   22.554(2)
_cell_length_c                   25.737(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12745(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      21.20

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             5144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.163
_exptl_absorpt_coefficient_mu    1.620
_shelx_estimated_absorpt_T_min   0.676
_shelx_estimated_absorpt_T_max   0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3637
_exptl_absorpt_correction_T_max  0.4296
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
 Reflections not merged 
  139163 Corrected reflections written to file ajr29s.hkl 
 Estimated minimum and maximum transmission:  0.3637  0.4296 
 The ratio of these values is more reliable than their absolute values! 
 Additional spherical absorption correction applied with mu*r =  0.6000 
 Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            139038
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.200
_diffrn_reflns_theta_max         26.481
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             26235
_reflns_number_gt                18684
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    1.000

_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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_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)+(0.0364P)²+17.0298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_abs_structure_details 
; 
 Flack x determined using 6638 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.006(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         26235
_refine_ls_number_parameters     1042
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
# start Validation Reply Form
_vrf_PLAT201_ajr29               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         35 Report
RESPONSE: Disordered atoms were modeled isotropically
;
# end Validation Reply Form

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
Tm1 Tm 0.20116(2) 0.27763(2) 0.71330(2) 0.03628(11) Uani 1 1 d . . . . .
Si1 Si 0.21060(12) 0.27846(11) 0.57735(9) 0.0293(6) Uani 1 1 d . . . . .
Si2 Si 0.30931(12) 0.21605(11) 0.63884(9) 0.0332(6) Uani 1 1 d . . . . .
Si3 Si 0.05322(12) 0.28645(12) 0.74078(10) 0.0354(6) Uani 1 1 d . . . . .
Si4 Si 0.09289(12) 0.16240(11) 0.71288(10) 0.0325(6) Uani 1 1 d . . . . .
Si5 Si 0.24693(11) 0.31432(11) 0.83821(10) 0.0260(6) Uani 1 1 d . . . . .
Si6 Si 0.28689(12) 0.39774(10) 0.75432(9) 0.0285(6) Uani 1 1 d . . . . .
N1 N 0.2452(3) 0.2559(3) 0.6321(3) 0.0278(17) Uani 1 1 d . . . . .
N2 N 0.1059(3) 0.2348(3) 0.7279(3) 0.0318(18) Uani 1 1 d . . . . .
N3 N 0.2515(3) 0.3363(3) 0.7758(2) 0.0240(16) Uani 1 1 d . . . . .
C1 C 0.1333(4) 0.3091(4) 0.5908(4) 0.044(3) Uani 1 1 d . . . . .
H1A H 0.1077 0.2782 0.6062 0.066 Uiso 1 1 calc R U . . .
H1B H 0.1149 0.3229 0.5583 0.066 Uiso 1 1 calc R U . . .
H1C H 0.1368 0.3424 0.6151 0.066 Uiso 1 1 calc R U . . .
C2 C 0.2510(5) 0.3406(5) 0.5430(4) 0.053(3) Uani 1 1 d . . . . .
H2A H 0.2496 0.3764 0.5645 0.080 Uiso 1 1 calc R U . . .
H2B H 0.2309 0.3485 0.5097 0.080 Uiso 1 1 calc R U . . .
H2C H 0.2935 0.3295 0.5368 0.080 Uiso 1 1 calc R U . . .
C3 C 0.2008(5) 0.2188(4) 0.5272(4) 0.057(3) Uani 1 1 d . . . . .
H3A H 0.2407 0.2079 0.5130 0.086 Uiso 1 1 calc R U . . .
H3B H 0.1746 0.2334 0.4992 0.086 Uiso 1 1 calc R U . . .
H3C H 0.1820 0.1839 0.5433 0.086 Uiso 1 1 calc R U . . .
C4 C 0.3053(6) 0.1414(5) 0.6079(4) 0.064(3) Uani 1 1 d . . . . .
H4A H 0.2723 0.1185 0.6238 0.096 Uiso 1 1 calc R U . . .
H4B H 0.3441 0.1206 0.6131 0.096 Uiso 1 1 calc R U . . .
H4C H 0.2975 0.1458 0.5707 0.096 Uiso 1 1 calc R U . . .
C5 C 0.3791(4) 0.2533(5) 0.6123(4) 0.052(3) Uani 1 1 d . . . . .
H5A H 0.3755 0.2571 0.5745 0.078 Uiso 1 1 calc R U . . .
H5B H 0.4151 0.2295 0.6207 0.078 Uiso 1 1 calc R U . . .
H5C H 0.3832 0.2928 0.6279 0.078 Uiso 1 1 calc R U . . .
C6 C 0.3256(4) 0.2033(4) 0.7097(4) 0.044(2) Uani 1 1 d . . . . .
H6A H 0.3270 0.2415 0.7279 0.066 Uiso 1 1 calc R U . . .
H6B H 0.3649 0.1831 0.7135 0.066 Uiso 1 1 calc R U . . .
H6C H 0.2933 0.1787 0.7248 0.066 Uiso 1 1 calc R U . . .
C7 C -0.0171(4) 0.2837(5) 0.6990(4) 0.048(3) Uani 1 1 d . . . . .
H7A H -0.0053 0.2845 0.6623 0.072 Uiso 1 1 calc R U . . .
H7B H -0.0430 0.3180 0.7067 0.072 Uiso 1 1 calc R U . . .
H7C H -0.0396 0.2471 0.7062 0.072 Uiso 1 1 calc R U . . .
C8 C 0.0877(5) 0.3626(4) 0.7299(4) 0.045(3) Uani 1 1 d . . . . .
H8A H 0.1244 0.3668 0.7513 0.067 Uiso 1 1 calc R U . . .
H8B H 0.0580 0.3931 0.7398 0.067 Uiso 1 1 calc R U . . .
H8C H 0.0984 0.3672 0.6932 0.067 Uiso 1 1 calc R U . . .
C9 C 0.0266(5) 0.2862(5) 0.8096(4) 0.049(3) Uani 1 1 d . . . . .
H9A H 0.0062 0.2486 0.8171 0.073 Uiso 1 1 calc R U . . .
H9B H -0.0021 0.3190 0.8150 0.073 Uiso 1 1 calc R U . . .
H9C H 0.0616 0.2911 0.8328 0.073 Uiso 1 1 calc R U . . .
C10 C 0.0279(5) 0.1277(5) 0.7502(4) 0.050(3) Uani 1 1 d . . . . .
H10A H 0.0343 0.1337 0.7875 0.075 Uiso 1 1 calc R U . . .
H10B H 0.0263 0.0851 0.7427 0.075 Uiso 1 1 calc R U . . .
H10C H -0.0105 0.1462 0.7397 0.075 Uiso 1 1 calc R U . . .
C11 C 0.0766(5) 0.1505(4) 0.6421(4) 0.053(3) Uani 1 1 d . . . . .
H11A H 0.0435 0.1769 0.6311 0.080 Uiso 1 1 calc R U . . .
H11B H 0.0644 0.1092 0.6363 0.080 Uiso 1 1 calc R U . . .
H11C H 0.1132 0.1592 0.6217 0.080 Uiso 1 1 calc R U . . .
C12 C 0.1627(5) 0.1177(4) 0.7272(4) 0.052(3) Uani 1 1 d . . . . .
H12A H 0.1953 0.1292 0.7033 0.079 Uiso 1 1 calc R U . . .
H12B H 0.1535 0.0755 0.7227 0.079 Uiso 1 1 calc R U . . .
H12C H 0.1757 0.1250 0.7631 0.079 Uiso 1 1 calc R U . . .
C13 C 0.1892(4) 0.3571(4) 0.8771(3) 0.034(2) Uani 1 1 d . . . . .
H13A H 0.2010 0.3990 0.8783 0.051 Uiso 1 1 calc R U . . .
H13B H 0.1874 0.3412 0.9125 0.051 Uiso 1 1 calc R U . . .
H13C H 0.1491 0.3534 0.8607 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2220(4) 0.2343(4) 0.8404(3) 0.033(2) Uani 1 1 d . . . . .
H14A H 0.1824 0.2303 0.8231 0.050 Uiso 1 1 calc R U . . .
H14B H 0.2184 0.2215 0.8766 0.050 Uiso 1 1 calc R U . . .
H14C H 0.2522 0.2097 0.8225 0.050 Uiso 1 1 calc R U . . .
C15 C 0.3197(4) 0.3192(4) 0.8761(4) 0.036(2) Uani 1 1 d . . . . .
H15A H 0.3516 0.2967 0.8582 0.055 Uiso 1 1 calc R U . . .
H15B H 0.3134 0.3026 0.9109 0.055 Uiso 1 1 calc R U . . .
H15C H 0.3321 0.3608 0.8791 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2602(4) 0.4143(4) 0.6870(3) 0.037(2) Uani 1 1 d . . . . .
H16A H 0.2697 0.3806 0.6642 0.055 Uiso 1 1 calc R U . . .
H16B H 0.2809 0.4499 0.6741 0.055 Uiso 1 1 calc R U . . .
H16C H 0.2161 0.4209 0.6872 0.055 Uiso 1 1 calc R U . . .
C17 C 0.3716(4) 0.3899(4) 0.7503(4) 0.035(2) Uani 1 1 d . . . . .
H17A H 0.3880 0.3809 0.7848 0.053 Uiso 1 1 calc R U . . .
H17B H 0.3894 0.4270 0.7376 0.053 Uiso 1 1 calc R U . . .
H17C H 0.3819 0.3576 0.7263 0.053 Uiso 1 1 calc R U . . .
C18 C 0.2725(5) 0.4666(4) 0.7941(4) 0.045(3) Uani 1 1 d . . . . .
H18A H 0.2285 0.4734 0.7968 0.068 Uiso 1 1 calc R U . . .
H18B H 0.2918 0.5007 0.7772 0.068 Uiso 1 1 calc R U . . .
H18C H 0.2897 0.4613 0.8290 0.068 Uiso 1 1 calc R U . . .
Tm2 Tm 0.29480(2) 0.76607(2) 0.70385(2) 0.03848(12) Uani 1 1 d . . . . .
K1 K 0.52181(9) 0.54203(8) 0.56473(8) 0.0302(5) Uani 1 1 d . . . . .
Si7 Si 0.38333(11) 0.64103(10) 0.69925(10) 0.0259(6) Uani 1 1 d . . . . .
Si8 Si 0.44802(11) 0.75609(11) 0.72684(9) 0.0267(6) Uani 1 1 d . . . . .
Si9 Si 0.17138(11) 0.74507(11) 0.62946(10) 0.0283(6) Uani 1 1 d . . . . .
Si10 Si 0.28792(11) 0.76112(10) 0.56801(9) 0.0249(5) Uani 1 1 d . . . . .
Si11 Si 0.23960(12) 0.90125(11) 0.75483(10) 0.0295(6) Uani 1 1 d . . . . .
Si12 Si 0.26224(13) 0.80010(12) 0.82843(10) 0.0345(6) Uani 1 1 d . . . . .
O1 O 0.5539(3) 0.6555(2) 0.5214(2) 0.0289(14) Uani 1 1 d . . . . .
O2 O 0.4443(3) 0.5992(3) 0.4941(2) 0.0337(15) Uani 1 1 d . . . . .
O3 O 0.4109(3) 0.4914(3) 0.5402(2) 0.0295(14) Uani 1 1 d . . . . .
O4 O 0.4590(3) 0.4629(2) 0.6371(2) 0.0318(15) Uani 1 1 d . . . . .
O5 O 0.5720(3) 0.5148(2) 0.6650(2) 0.0279(14) Uani 1 1 d . . . . .
O5AA O 0.6225(9) 0.5178(9) 0.5177(9) 0.034(5) Uiso 0.3333 1 d . . P A 2
O6 O 0.5997(3) 0.6239(2) 0.6199(2) 0.0313(15) Uani 1 1 d . . . . .
O7 O 0.6173(5) 0.5082(5) 0.4945(4) 0.035(3) Uiso 0.6667 1 d . . P A 1
O8 O 0.5668(4) 0.5309(3) 0.3972(3) 0.063(2) Uiso 1 1 d . . . . .
O9 O 0.4593(3) 0.4754(3) 0.3517(3) 0.058(2) Uiso 1 1 d . . . . .
O10 O 0.3753(4) 0.3998(4) 0.4047(3) 0.075(3) Uiso 1 1 d . . . . .
O11 O 0.4568(5) 0.3131(4) 0.4580(4) 0.082(3) Uiso 1 1 d . . . . .
O12 O 0.5462(4) 0.4153(3) 0.5327(3) 0.056(2) Uiso 1 1 d . . . . .
N4 N 0.3868(3) 0.7142(3) 0.7127(3) 0.0268(16) Uani 1 1 d . . . . .
N5 N 0.2465(3) 0.7582(3) 0.6232(3) 0.0245(16) Uani 1 1 d . . . . .
N6 N 0.2610(3) 0.8310(3) 0.7691(3) 0.0295(18) Uani 1 1 d . . . . .
C19 C 0.4272(4) 0.6188(4) 0.6397(4) 0.033(2) Uani 1 1 d . . . . .
H19C H 0.4176 0.5776 0.6308 0.050 Uiso 1 1 calc R U . . .
H19B H 0.4710 0.6225 0.6465 0.050 Uiso 1 1 calc R U . . .
H19A H 0.4159 0.6447 0.6106 0.050 Uiso 1 1 calc R U . . .
C20 C 0.4125(5) 0.5924(4) 0.7527(4) 0.040(2) Uani 1 1 d . . . . .
H20A H 0.4560 0.5998 0.7578 0.060 Uiso 1 1 calc R U . . .
H20B H 0.4062 0.5508 0.7433 0.060 Uiso 1 1 calc R U . . .
H20C H 0.3904 0.6013 0.7849 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3023(4) 0.6184(4) 0.6884(3) 0.034(2) Uani 1 1 d . . . . .
H21A H 0.2784 0.6268 0.7197 0.051 Uiso 1 1 calc R U . . .
H21B H 0.3006 0.5758 0.6808 0.051 Uiso 1 1 calc R U . . .
H21C H 0.2854 0.6406 0.6590 0.051 Uiso 1 1 calc R U . . .
C22 C 0.4803(4) 0.7427(4) 0.7932(4) 0.045(3) Uani 1 1 d . . . . .
H22A H 0.4478 0.7460 0.8191 0.067 Uiso 1 1 calc R U . . .
H22B H 0.5120 0.7721 0.8004 0.067 Uiso 1 1 calc R U . . .
H22C H 0.4980 0.7028 0.7946 0.067 Uiso 1 1 calc R U . . .
C23 C 0.4260(4) 0.8367(4) 0.7234(4) 0.033(2) Uani 1 1 d . . . . .
H23A H 0.4072 0.8449 0.6896 0.050 Uiso 1 1 calc R U . . .
H23B H 0.4624 0.8613 0.7276 0.050 Uiso 1 1 calc R U . . .
H23C H 0.3969 0.8457 0.7512 0.050 Uiso 1 1 calc R U . . .
C24 C 0.5137(4) 0.7491(4) 0.6811(4) 0.045(3) Uani 1 1 d . . . . .
H24A H 0.5294 0.7085 0.6822 0.067 Uiso 1 1 calc R U . . .
H24B H 0.5459 0.7768 0.6915 0.067 Uiso 1 1 calc R U . . .
H24C H 0.5002 0.7584 0.6458 0.067 Uiso 1 1 calc R U . . .
C25 C 0.1540(4) 0.7245(4) 0.6986(4) 0.043(2) Uani 1 1 d . . . . .
H25A H 0.1786 0.6900 0.7086 0.065 Uiso 1 1 calc R U . . .
H25B H 0.1107 0.7147 0.7019 0.065 Uiso 1 1 calc R U . . .
H25C H 0.1637 0.7579 0.7215 0.065 Uiso 1 1 calc R U . . .
C26 C 0.1225(4) 0.8108(5) 0.6144(4) 0.046(3) Uani 1 1 d . . . . .
H26A H 0.1317 0.8429 0.6388 0.069 Uiso 1 1 calc R U . . .
H26B H 0.0795 0.7998 0.6176 0.069 Uiso 1 1 calc R U . . .
H26C H 0.1306 0.8242 0.5788 0.069 Uiso 1 1 calc R U . . .
C27 C 0.1421(5) 0.6829(5) 0.5885(5) 0.064(4) Uani 1 1 d . . . . .
H27A H 0.1491 0.6921 0.5517 0.097 Uiso 1 1 calc R U . . .
H27B H 0.0984 0.6779 0.5946 0.097 Uiso 1 1 calc R U . . .
H27C H 0.1635 0.6463 0.5976 0.097 Uiso 1 1 calc R U . . .
C28 C 0.2537(4) 0.8090(5) 0.5159(4) 0.044(3) Uani 1 1 d . . . . .
H28A H 0.2119 0.7959 0.5088 0.066 Uiso 1 1 calc R U . . .
H28B H 0.2781 0.8057 0.4841 0.066 Uiso 1 1 calc R U . . .
H28C H 0.2532 0.8504 0.5275 0.066 Uiso 1 1 calc R U . . .
C29 C 0.2996(5) 0.6867(4) 0.5368(3) 0.040(2) Uani 1 1 d . . . . .
H29A H 0.3123 0.6579 0.5633 0.060 Uiso 1 1 calc R U . . .
H29B H 0.3313 0.6897 0.5101 0.060 Uiso 1 1 calc R U . . .
H29C H 0.2615 0.6735 0.5208 0.060 Uiso 1 1 calc R U . . .
C30 C 0.3657(4) 0.7910(4) 0.5823(4) 0.036(2) Uani 1 1 d . . . . .
H30A H 0.3623 0.8321 0.5942 0.054 Uiso 1 1 calc R U . . .
H30B H 0.3906 0.7894 0.5508 0.054 Uiso 1 1 calc R U . . .
H30C H 0.3848 0.7670 0.6095 0.054 Uiso 1 1 calc R U . . .
C31 C 0.1555(4) 0.9126(4) 0.7593(4) 0.042(3) Uani 1 1 d . . . . .
H31A H 0.1345 0.8813 0.7398 0.063 Uiso 1 1 calc R U . . .
H31B H 0.1449 0.9514 0.7446 0.063 Uiso 1 1 calc R U . . .
H31C H 0.1429 0.9112 0.7958 0.063 Uiso 1 1 calc R U . . .
C32 C 0.2739(5) 0.9588(4) 0.7984(5) 0.052(3) Uani 1 1 d . . . . .
H32A H 0.2569 0.9548 0.8335 0.078 Uiso 1 1 calc R U . . .
H32B H 0.2645 0.9984 0.7849 0.078 Uiso 1 1 calc R U . . .
H32C H 0.3181 0.9534 0.7998 0.078 Uiso 1 1 calc R U . . .
C33 C 0.2637(5) 0.9194(4) 0.6876(4) 0.046(3) Uani 1 1 d . . . . .
H33A H 0.3082 0.9201 0.6858 0.068 Uiso 1 1 calc R U . . .
H33B H 0.2475 0.9584 0.6779 0.068 Uiso 1 1 calc R U . . .
H33C H 0.2479 0.8893 0.6637 0.068 Uiso 1 1 calc R U . . .
C34 C 0.1956(5) 0.8190(5) 0.8712(4) 0.052(3) Uani 1 1 d . . . . .
H34A H 0.1923 0.8621 0.8745 0.079 Uiso 1 1 calc R U . . .
H34B H 0.2016 0.8014 0.9056 0.079 Uiso 1 1 calc R U . . .
H34C H 0.1582 0.8032 0.8557 0.079 Uiso 1 1 calc R U . . .
C35 C 0.2620(4) 0.7169(4) 0.8206(4) 0.042(3) Uani 1 1 d . . . . .
H35A H 0.2247 0.7046 0.8028 0.063 Uiso 1 1 calc R U . . .
H35B H 0.2637 0.6981 0.8550 0.063 Uiso 1 1 calc R U . . .
H35C H 0.2975 0.7047 0.8002 0.063 Uiso 1 1 calc R U . . .
C36 C 0.3311(5) 0.8186(5) 0.8673(4) 0.055(3) Uani 1 1 d . . . . .
H36A H 0.3675 0.8053 0.8487 0.083 Uiso 1 1 calc R U . . .
H36B H 0.3288 0.7988 0.9011 0.083 Uiso 1 1 calc R U . . .
H36C H 0.3331 0.8616 0.8724 0.083 Uiso 1 1 calc R U . . .
C37 C 0.5889(4) 0.6949(4) 0.5526(4) 0.034(2) Uani 1 1 d . . . . .
H37A H 0.5619 0.7172 0.5764 0.040 Uiso 1 1 calc R U . . .
H37B H 0.6108 0.7236 0.5304 0.040 Uiso 1 1 calc R U . . .
C38 C 0.6334(4) 0.6590(4) 0.5832(4) 0.036(2) Uani 1 1 d . . . . .
H38A H 0.6571 0.6330 0.5597 0.043 Uiso 1 1 calc R U . . .
H38B H 0.6621 0.6855 0.6017 0.043 Uiso 1 1 calc R U . . .
C39 C 0.6371(4) 0.5981(4) 0.6579(4) 0.034(2) Uani 1 1 d . . . . .
H39A H 0.6586 0.6294 0.6778 0.041 Uiso 1 1 calc R U . . .
H39B H 0.6680 0.5724 0.6413 0.041 Uiso 1 1 calc R U . . .
C40 C 0.5981(4) 0.5627(4) 0.6931(3) 0.034(2) Uani 1 1 d . . . . .
H40A H 0.6228 0.5471 0.7223 0.040 Uiso 1 1 calc R U . . .
H40B H 0.5655 0.5880 0.7077 0.040 Uiso 1 1 calc R U . . .
C41 C 0.5388(4) 0.4752(4) 0.6970(4) 0.035(2) Uani 1 1 d . . . . .
H41A H 0.5094 0.4977 0.7184 0.042 Uiso 1 1 calc R U . . .
H41B H 0.5671 0.4542 0.7206 0.042 Uiso 1 1 calc R U . . .
C42 C 0.5057(4) 0.4313(4) 0.6644(4) 0.038(2) Uani 1 1 d . . . . .
H42A H 0.5339 0.4123 0.6394 0.045 Uiso 1 1 calc R U . . .
H42B H 0.4874 0.4001 0.6865 0.045 Uiso 1 1 calc R U . . .
C43 C 0.4181(5) 0.4247(4) 0.6106(4) 0.039(3) Uani 1 1 d . . . . .
H43A H 0.3947 0.4009 0.6360 0.046 Uiso 1 1 calc R U . . .
H43B H 0.4411 0.3972 0.5880 0.046 Uiso 1 1 calc R U . . .
C44 C 0.3759(4) 0.4610(4) 0.5787(4) 0.038(3) Uani 1 1 d . . . . .
H44A H 0.3452 0.4352 0.5618 0.046 Uiso 1 1 calc R U . . .
H44B H 0.3542 0.4899 0.6010 0.046 Uiso 1 1 calc R U . . .
C45 C 0.3734(4) 0.5206(4) 0.5031(4) 0.040(2) Uiso 1 1 d . . . . .
H45A H 0.3455 0.5485 0.5208 0.048 Uiso 1 1 calc R U . . .
H45B H 0.3487 0.4912 0.4838 0.048 Uiso 1 1 calc R U . . .
C46 C 0.4137(5) 0.5538(4) 0.4664(4) 0.040(3) Uani 1 1 d . . . . .
H46B H 0.4437 0.5264 0.4507 0.048 Uiso 1 1 calc R U . . .
H46A H 0.3890 0.5713 0.4381 0.048 Uiso 1 1 calc R U . . .
C47 C 0.4745(5) 0.6403(4) 0.4610(4) 0.039(3) Uani 1 1 d . . . . .
H47A H 0.4444 0.6603 0.4383 0.046 Uiso 1 1 calc R U . . .
H47B H 0.5041 0.6192 0.4386 0.046 Uiso 1 1 calc R U . . .
C48 C 0.5066(4) 0.6850(4) 0.4936(4) 0.037(2) Uani 1 1 d . . . . .
H48A H 0.5241 0.7164 0.4713 0.044 Uiso 1 1 calc R U . . .
H48B H 0.4777 0.7035 0.5182 0.044 Uiso 1 1 calc R U . . .
C49 C 0.4838(6) 0.5287(6) 0.3346(5) 0.078(4) Uiso 1 1 d . . . . .
H49A H 0.4650 0.5621 0.3537 0.093 Uiso 1 1 calc R U . . .
H49B H 0.4754 0.5340 0.2971 0.093 Uiso 1 1 calc R U . . .
C50 C 0.5468(6) 0.5277(6) 0.3434(5) 0.067(4) Uiso 1 1 d . . . . .
H50A H 0.5652 0.5614 0.3244 0.080 Uiso 1 1 calc R U . . .
H50B H 0.5634 0.4909 0.3280 0.080 Uiso 1 1 calc R U . . .
C51 C 0.6269(6) 0.5290(6) 0.4057(5) 0.071(4) Uiso 1 1 d . . . . .
H51A H 0.6472 0.5564 0.3810 0.085 Uiso 1 1 calc R U . . .
H51B H 0.6417 0.4885 0.3980 0.085 Uiso 1 1 calc R U . . .
C52 C 0.6453(6) 0.5449(5) 0.4587(4) 0.062(3) Uiso 1 1 d . . . . .
H52A H 0.6900 0.5414 0.4621 0.074 Uiso 0.6667 1 calc R U P A 1
H52B H 0.6339 0.5866 0.4658 0.074 Uiso 0.6667 1 calc R U P A 1
H52C H 0.6378 0.5881 0.4610 0.074 Uiso 0.3333 1 calc R U P A 2
H52D H 0.6901 0.5403 0.4588 0.074 Uiso 0.3333 1 calc R U P A 2
C53 C 0.6385(6) 0.4487(6) 0.4925(6) 0.032(3) Uiso 0.6667 1 d . . P A 1
H53A H 0.6830 0.4476 0.4985 0.038 Uiso 0.6667 1 calc R U P A 1
H53B H 0.6301 0.4316 0.4578 0.038 Uiso 0.6667 1 calc R U P A 1
C54 C 0.6450(14) 0.4602(13) 0.5313(13) 0.044(8) Uiso 0.3333 1 d . . P A 2
H54B H 0.6786 0.4507 0.5070 0.053 Uiso 0.3333 1 calc R U P A 2
H54A H 0.6631 0.4631 0.5664 0.053 Uiso 0.3333 1 calc R U P A 2
C55 C 0.6080(6) 0.4151(7) 0.5316(6) 0.084(4) Uiso 1 1 d . . . . .
H55A H 0.6214 0.3733 0.5281 0.101 Uiso 0.6667 1 calc R U P A 1
H55B H 0.6226 0.4293 0.5658 0.101 Uiso 0.6667 1 calc R U P A 1
H55C H 0.6205 0.3909 0.5619 0.101 Uiso 0.3333 1 calc R U P A 2
H55D H 0.6190 0.3916 0.5005 0.101 Uiso 0.3333 1 calc R U P A 2
C56 C 0.5300(10) 0.3589(10) 0.5144(9) 0.048(6) Uiso 0.5 1 d . . P B 2
H56A H 0.5173 0.3327 0.5433 0.058 Uiso 0.5 1 calc R U P B 2
H56B H 0.5642 0.3402 0.4955 0.058 Uiso 0.5 1 calc R U P B 2
C57 C 0.5092(10) 0.3970(9) 0.4863(8) 0.048(6) Uiso 0.5 1 d . . P B 1
H57A H 0.4687 0.4161 0.4868 0.058 Uiso 0.5 1 calc R U P B 1
H57B H 0.5303 0.4079 0.4536 0.058 Uiso 0.5 1 calc R U P B 1
C58 C 0.5037(12) 0.3331(11) 0.4911(10) 0.064(7) Uiso 0.5 1 d . . P B 1
H58A H 0.5427 0.3139 0.4814 0.077 Uiso 0.5 1 calc R U P B 1
H58B H 0.4943 0.3224 0.5275 0.077 Uiso 0.5 1 calc R U P B 1
C59 C 0.4761(9) 0.3718(9) 0.4774(8) 0.034(5) Uiso 0.5 1 d . . P B 2
H59A H 0.4425 0.3916 0.4963 0.041 Uiso 0.5 1 calc R U P B 2
H59B H 0.4892 0.3976 0.4484 0.041 Uiso 0.5 1 calc R U P B 2
C60 C 0.4028(8) 0.3173(8) 0.4592(7) 0.119(6) Uiso 1 1 d . . . . .
H60A H 0.3932 0.3429 0.4894 0.143 Uiso 1 1 calc R U . . .
H60B H 0.3871 0.2773 0.4678 0.143 Uiso 1 1 calc R U . . .
C61 C 0.3664(7) 0.3385(7) 0.4173(6) 0.095(5) Uiso 1 1 d . . . . .
H61A H 0.3230 0.3323 0.4261 0.114 Uiso 1 1 calc R U . . .
H61B H 0.3755 0.3145 0.3860 0.114 Uiso 1 1 calc R U . . .
C62 C 0.3755(6) 0.4112(5) 0.3495(5) 0.070(4) Uiso 1 1 d . . . . .
H62A H 0.3337 0.4068 0.3356 0.083 Uiso 1 1 calc R U . . .
H62B H 0.4020 0.3820 0.3318 0.083 Uiso 1 1 calc R U . . .
C63 C 0.3977(6) 0.4712(5) 0.3394(5) 0.067(4) Uiso 1 1 d . . . . .
H63A H 0.3916 0.4811 0.3023 0.081 Uiso 1 1 calc R U . . .
H63B H 0.3743 0.4999 0.3605 0.081 Uiso 1 1 calc R U . . .
K2 K 0.55747(9) 1.03373(8) 0.51259(8) 0.0318(5) Uani 1 1 d . . . . .
O0AA O 0.6381(3) 1.1114(3) 0.5689(2) 0.0328(15) Uani 1 1 d . . . . .
O1AA O 0.4559(3) 1.0852(3) 0.4603(3) 0.0391(17) Uani 1 1 d . . . . .
O2AA O 0.6708(3) 0.9907(3) 0.5532(2) 0.0322(15) Uani 1 1 d . . . . .
O3AA O 0.6434(3) 0.9728(3) 0.4445(2) 0.0331(15) Uani 1 1 d . . . . .
O4AA O 0.5434(3) 0.9182(3) 0.5511(3) 0.0456(18) Uiso 1 1 d . . . . .
O14 O 0.5488(3) 1.0370(3) 0.3988(2) 0.0370(16) Uani 1 1 d . . . . .
O15 O 0.5231(3) 1.0169(3) 0.6170(2) 0.0357(16) Uiso 1 1 d . . . . .
O16 O 0.4025(3) 1.0141(3) 0.5782(3) 0.0393(17) Uiso 1 1 d . . . . .
O17 O 0.2897(4) 0.9715(3) 0.4859(3) 0.060(2) Uiso 1 1 d . . . . .
O18 O 0.5205(3) 1.1478(3) 0.5396(3) 0.0383(17) Uani 1 1 d . . . . .
O19 O 0.4723(4) 0.8315(4) 0.4521(4) 0.087(3) Uiso 1 1 d . . . . .
O34 O 0.3738(5) 0.9280(4) 0.4049(4) 0.087(3) Uiso 1 1 d . . . . .
C64 C 0.6976(4) 0.9466(4) 0.5205(3) 0.034(2) Uani 1 1 d . . . . .
H64A H 0.6725 0.9102 0.5221 0.041 Uiso 1 1 calc R U . . .
H64B H 0.7385 0.9366 0.5341 0.041 Uiso 1 1 calc R U . . .
C65 C 0.7035(4) 0.9651(4) 0.4653(4) 0.038(2) Uani 1 1 d . . . . .
H65A H 0.7265 1.0028 0.4630 0.045 Uiso 1 1 calc R U . . .
H65B H 0.7257 0.9345 0.4452 0.045 Uiso 1 1 calc R U . . .
C66 C 0.6444(5) 0.9895(5) 0.3917(4) 0.051(3) Uani 1 1 d . . . . .
H66A H 0.6680 0.9602 0.3714 0.061 Uiso 1 1 calc R U . . .
H66B H 0.6642 1.0287 0.3880 0.061 Uiso 1 1 calc R U . . .
C67 C 0.5807(5) 0.9925(5) 0.3720(4) 0.047(3) Uani 1 1 d . . . . .
H67A H 0.5809 1.0013 0.3343 0.056 Uiso 1 1 calc R U . . .
H67B H 0.5603 0.9538 0.3772 0.056 Uiso 1 1 calc R U . . .
C68 C 0.4890(4) 1.0463(5) 0.3803(4) 0.041(3) Uani 1 1 d . . . . .
H68A H 0.4635 1.0111 0.3876 0.050 Uiso 1 1 calc R U . . .
H68B H 0.4896 1.0528 0.3423 0.050 Uiso 1 1 calc R U . . .
C69 C 0.4633(5) 1.0991(5) 0.4069(4) 0.045(3) Uani 1 1 d . . . . .
H69A H 0.4911 1.1334 0.4030 0.054 Uiso 1 1 calc R U . . .
H69B H 0.4235 1.1097 0.3914 0.054 Uiso 1 1 calc R U . . .
C70 C 0.4317(5) 1.1342(5) 0.4899(4) 0.048(3) Uani 1 1 d . . . . .
H70A H 0.4109 1.1185 0.5211 0.058 Uiso 1 1 calc R U . . .
H70B H 0.4009 1.1551 0.4686 0.058 Uiso 1 1 calc R U . . .
C71 C 0.4790(5) 1.1776(4) 0.5064(4) 0.043(3) Uani 1 1 d . . . . .
H71A H 0.5007 1.1934 0.4757 0.051 Uiso 1 1 calc R U . . .
H71B H 0.4598 1.2111 0.5250 0.051 Uiso 1 1 calc R U . . .
C72 C 0.5639(5) 1.1870(4) 0.5618(4) 0.042(3) Uani 1 1 d . . . . .
H72A H 0.5428 1.2189 0.5811 0.050 Uiso 1 1 calc R U . . .
H72B H 0.5887 1.2054 0.5341 0.050 Uiso 1 1 calc R U . . .
C73 C 0.6031(4) 1.1534(4) 0.5971(4) 0.037(2) Uani 1 1 d . . . . .
H73A H 0.6306 1.1809 0.6157 0.044 Uiso 1 1 calc R U . . .
H73B H 0.5778 1.1326 0.6232 0.044 Uiso 1 1 calc R U . . .
C74 C 0.6784(4) 1.0789(4) 0.6013(4) 0.036(2) Uani 1 1 d . . . . .
H74A H 0.6550 1.0586 0.6289 0.044 Uiso 1 1 calc R U . . .
H74B H 0.7077 1.1063 0.6180 0.044 Uiso 1 1 calc R U . . .
C75 C 0.7117(4) 1.0348(4) 0.5699(3) 0.035(2) Uani 1 1 d . . . . .
H75A H 0.7304 1.0544 0.5394 0.042 Uiso 1 1 calc R U . . .
H75B H 0.7445 1.0167 0.5909 0.042 Uiso 1 1 calc R U . . .
C76 C 0.5213(5) 0.9108(5) 0.6014(4) 0.056(3) Uiso 1 1 d . . . . .
H76A H 0.5364 0.8729 0.6159 0.067 Uiso 1 1 calc R U . . .
H76B H 0.4763 0.9094 0.6009 0.067 Uiso 1 1 calc R U . . .
C77 C 0.5421(5) 0.9609(4) 0.6344(4) 0.050(3) Uiso 1 1 d . . . . .
H77A H 0.5267 0.9548 0.6702 0.059 Uiso 1 1 calc R U . . .
H77B H 0.5871 0.9604 0.6359 0.059 Uiso 1 1 calc R U . . .
C78 C 0.4718(4) 1.0405(4) 0.6434(4) 0.035(2) Uiso 1 1 d . . . . .
H78A H 0.4676 1.0828 0.6340 0.042 Uiso 1 1 calc R U . . .
H78B H 0.4796 1.0385 0.6812 0.042 Uiso 1 1 calc R U . . .
C79 C 0.4136(4) 1.0105(4) 0.6325(4) 0.036(2) Uiso 1 1 d . . . . .
H79A H 0.4158 0.9684 0.6434 0.043 Uiso 1 1 calc R U . . .
H79B H 0.3801 1.0299 0.6519 0.043 Uiso 1 1 calc R U . . .
C80 C 0.3474(4) 0.9865(4) 0.5624(4) 0.037(2) Uiso 1 1 d . . . . .
H80A H 0.3124 1.0028 0.5821 0.044 Uiso 1 1 calc R U . . .
H80B H 0.3494 0.9432 0.5684 0.044 Uiso 1 1 calc R U . . .
C81 C 0.3409(5) 0.9997(5) 0.5054(4) 0.053(3) Uiso 1 1 d . . . . .
H81A H 0.3372 1.0430 0.5001 0.064 Uiso 1 1 calc R U . . .
H81B H 0.3775 0.9858 0.4866 0.064 Uiso 1 1 calc R U . . .
C82 C 0.2833(6) 0.9770(6) 0.4311(5) 0.076(4) Uiso 1 1 d . . . . .
H82A H 0.2395 0.9799 0.4224 0.091 Uiso 1 1 calc R U . . .
H82B H 0.3033 1.0140 0.4195 0.091 Uiso 1 1 calc R U . . .
C83 C 0.3091(6) 0.9282(6) 0.4038(5) 0.071(4) Uiso 1 1 d . . . . .
H83A H 0.2939 0.8908 0.4192 0.086 Uiso 1 1 calc R U . . .
H83B H 0.2954 0.9295 0.3671 0.086 Uiso 1 1 calc R U . . .
C84 C 0.4001(7) 0.8768(7) 0.3891(6) 0.096(5) Uiso 1 1 d . . . . .
H84A H 0.3746 0.8618 0.3602 0.115 Uiso 0.75 1 calc R U P C 1
H84B H 0.4397 0.8881 0.3736 0.115 Uiso 0.75 1 calc R U P C 1
H84C H 0.4021 0.8808 0.3508 0.115 Uiso 0.25 1 calc R U P D 2
H84D H 0.3686 0.8464 0.3958 0.115 Uiso 0.25 1 calc R U P D 2
C85 C 0.4109(8) 0.8319(8) 0.4185(7) 0.071(5) Uiso 0.75 1 d . . P E 1
H85A H 0.4111 0.7960 0.3963 0.085 Uiso 0.75 1 calc R U P E 1
H85B H 0.3763 0.8278 0.4429 0.085 Uiso 0.75 1 calc R U P E 1
C86 C 0.4650(16) 0.8433(16) 0.4046(14) 0.029(9) Uiso 0.25 1 d . . P E 2
H86A H 0.4677 0.8059 0.3847 0.035 Uiso 0.25 1 calc R U P E 2
H86B H 0.4992 0.8689 0.3932 0.035 Uiso 0.25 1 calc R U P E 2
C87 C 0.4786(7) 0.8818(6) 0.4826(6) 0.085(4) Uiso 1 1 d . . . . .
H87A H 0.4414 0.8884 0.5036 0.102 Uiso 1 1 calc R U . . .
H87B H 0.4856 0.9172 0.4606 0.102 Uiso 1 1 calc R U . . .
C88 C 0.5297(6) 0.8714(6) 0.5155(5) 0.080(4) Uiso 1 1 d . . . . .
H88A H 0.5659 0.8645 0.4934 0.096 Uiso 1 1 calc R U . . .
H88B H 0.5222 0.8347 0.5356 0.096 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
Tm1 N2 2.335(7) . ?
Tm1 N1 2.353(7) . ?
Tm1 N3 2.357(6) . ?
Tm1 Si3 3.330(3) . ?
Tm1 Si2 3.353(2) . ?
Si1 N1 1.680(7) . ?
Si1 C1 1.865(10) . ?
Si1 C3 1.877(10) . ?
Si1 C2 1.881(10) . ?
Si2 N1 1.679(7) . ?
Si2 C4 1.864(10) . ?
Si2 C5 1.876(10) . ?
Si2 C6 1.881(10) . ?
Si3 N2 1.675(8) . ?
Si3 C9 1.865(10) . ?
Si3 C7 1.883(10) . ?
Si3 C8 1.897(10) . ?
Si4 N2 1.701(8) . ?
Si4 C12 1.870(11) . ?
Si4 C11 1.877(10) . ?
Si4 C10 1.890(10) . ?
Si5 N3 1.684(7) . ?
Si5 C15 1.875(9) . ?
Si5 C13 1.881(9) . ?
Si5 C14 1.886(9) . ?
Si6 N3 1.683(7) . ?
Si6 C16 1.867(9) . ?
Si6 C17 1.872(9) . ?
Si6 C18 1.886(9) . ?
Tm2 N5 2.338(7) . ?
Tm2 N4 2.346(6) . ?
Tm2 N6 2.348(7) . ?
Tm2 Si9 3.352(3) . ?
Tm2 Si12 3.373(3) . ?
K1 O5AA 2.58(2) . ?
K1 O3 2.763(6) . ?
K1 O2 2.803(6) . ?
K1 O7 2.871(11) . ?
K1 O5 2.873(6) . ?
K1 O1 2.880(6) . ?
K1 O6 2.890(6) . ?
K1 O4 2.925(6) . ?
K1 O12 3.022(8) . ?
K1 C19 3.322(9) . ?
K1 C54 3.39(3) . ?
K1 C46 3.480(9) . ?
Si7 N4 1.687(7) . ?
Si7 C20 1.871(9) . ?
Si7 C21 1.873(9) . ?
Si7 C19 1.879(9) . ?
Si8 N4 1.683(7) . ?
Si8 C24 1.867(9) . ?
Si8 C22 1.873(9) . ?
Si8 C23 1.883(9) . ?
Si9 N5 1.684(7) . ?
Si9 C27 1.868(10) . ?
Si9 C26 1.872(10) . ?
Si9 C25 1.879(9) . ?
Si10 N5 1.688(7) . ?
Si10 C30 1.871(9) . ?
Si10 C28 1.879(9) . ?
Si10 C29 1.879(9) . ?
Si11 N6 1.693(8) . ?
Si11 C33 1.854(10) . ?
Si11 C31 1.868(9) . ?
Si11 C32 1.874(10) . ?
Si12 N6 1.679(7) . ?
Si12 C36 1.859(10) . ?
Si12 C34 1.880(10) . ?
Si12 C35 1.888(10) . ?
O1 C37 1.424(10) . ?
O1 C48 1.425(10) . ?
O2 C46 1.418(11) . ?
O2 C47 1.424(10) . ?
O3 C45 1.422(11) . ?
O3 C44 1.429(10) . ?
O4 C43 1.419(11) . ?
O4 C42 1.432(11) . ?
O5 C41 1.416(10) . ?
O5 C40 1.421(10) . ?
O5AA C54 1.43(3) . ?
O5AA C52 1.71(2) . ?
O6 C39 1.404(10) . ?
O6 C38 1.437(10) . ?
O7 C52 1.384(14) . ?
O7 C53 1.420(16) . ?
O8 C51 1.338(14) . ?
O8 C50 1.454(13) . ?
O9 C49 1.388(14) . ?
O9 C63 1.393(13) . ?
O10 C61 1.432(16) . ?
O10 C62 1.443(14) . ?
O11 C60 1.189(17) . ?
O11 C58 1.41(3) . ?
O11 C59 1.48(2) . ?
O12 C55 1.357(14) . ?
O12 C56 1.40(2) . ?
O12 C57 1.50(2) . ?
C37 C38 1.492(13) . ?
C39 C40 1.482(12) . ?
C41 C42 1.488(13) . ?
C43 C44 1.484(13) . ?
C45 C46 1.494(13) . ?
C47 C48 1.488(13) . ?
C49 C50 1.404(16) . ?
C51 C52 1.468(16) . ?
C53 C55 1.426(18) . ?
C54 C55 1.30(3) . ?
C56 C59 1.54(3) . ?
C57 C58 1.45(3) . ?
C60 C61 1.43(2) . ?
C62 C63 1.462(16) . ?
K2 O18 2.787(6) . ?
K2 O4AA 2.805(7) . ?
K2 O15 2.816(6) . ?
K2 O1AA 2.852(7) . ?
K2 O2AA 2.868(6) . ?
K2 O0AA 2.882(6) . ?
K2 O3AA 2.918(6) . ?
K2 O14 2.937(7) . ?
O0AA C73 1.417(10) . ?
O0AA C74 1.419(10) . ?
O1AA C69 1.420(11) . ?
O1AA C70 1.442(12) . ?
O2AA C75 1.408(10) . ?
O2AA C64 1.430(10) . ?
O3AA C66 1.410(11) . ?
O3AA C65 1.434(11) . ?
O4AA C76 1.391(12) . ?
O4AA C88 1.430(14) . ?
O14 C67 1.405(11) . ?
O14 C68 1.412(10) . ?
O15 C77 1.403(11) . ?
O15 C78 1.419(10) . ?
O16 C79 1.419(11) . ?
O16 C80 1.421(11) . ?
O17 C81 1.385(12) . ?
O17 C82 1.424(14) . ?
O18 C71 1.417(11) . ?
O18 C72 1.418(11) . ?
O19 C86 1.26(3) . ?
O19 C87 1.388(15) . ?
O19 C85 1.600(18) . ?
O34 C84 1.354(16) . ?
O34 C83 1.420(15) . ?
C64 C65 1.488(12) . ?
C66 C67 1.491(14) . ?
C68 C69 1.486(14) . ?
C70 C71 1.489(14) . ?
C72 C73 1.463(13) . ?
C74 C75 1.476(12) . ?
C76 C77 1.486(14) . ?
C78 C79 1.473(12) . ?
C80 C81 1.504(13) . ?
C82 C83 1.423(16) . ?
C84 C85 1.29(2) . ?
C84 C86 1.66(4) . ?
C87 C88 1.425(17) . ?

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
N2 Tm1 N1 115.1(2) . . ?
N2 Tm1 N3 122.9(2) . . ?
N1 Tm1 N3 122.0(2) . . ?
N2 Tm1 Si3 27.96(19) . . ?
N1 Tm1 Si3 126.99(18) . . ?
N3 Tm1 Si3 106.18(17) . . ?
N2 Tm1 Si2 123.70(18) . . ?
N1 Tm1 Si2 27.80(17) . . ?
N3 Tm1 Si2 106.90(17) . . ?
Si3 Tm1 Si2 146.82(7) . . ?
N1 Si1 C1 111.6(4) . . ?
N1 Si1 C3 114.3(4) . . ?
C1 Si1 C3 106.8(5) . . ?
N1 Si1 C2 114.0(4) . . ?
C1 Si1 C2 103.9(5) . . ?
C3 Si1 C2 105.4(5) . . ?
N1 Si2 C4 113.6(5) . . ?
N1 Si2 C5 114.0(4) . . ?
C4 Si2 C5 106.7(5) . . ?
N1 Si2 C6 109.9(4) . . ?
C4 Si2 C6 106.5(5) . . ?
C5 Si2 C6 105.4(5) . . ?
N1 Si2 Tm1 40.8(2) . . ?
C4 Si2 Tm1 125.8(4) . . ?
C5 Si2 Tm1 126.9(4) . . ?
C6 Si2 Tm1 69.1(3) . . ?
N2 Si3 C9 113.8(4) . . ?
N2 Si3 C7 115.4(4) . . ?
C9 Si3 C7 106.6(5) . . ?
N2 Si3 C8 109.0(4) . . ?
C9 Si3 C8 105.5(5) . . ?
C7 Si3 C8 105.8(5) . . ?
N2 Si3 Tm1 40.8(2) . . ?
C9 Si3 Tm1 120.5(3) . . ?
C7 Si3 Tm1 132.6(3) . . ?
C8 Si3 Tm1 68.5(3) . . ?
N2 Si4 C12 109.6(4) . . ?
N2 Si4 C11 112.9(4) . . ?
C12 Si4 C11 105.7(5) . . ?
N2 Si4 C10 114.1(4) . . ?
C12 Si4 C10 107.1(5) . . ?
C11 Si4 C10 106.9(5) . . ?
N3 Si5 C15 115.4(4) . . ?
N3 Si5 C13 113.3(4) . . ?
C15 Si5 C13 105.5(4) . . ?
N3 Si5 C14 109.0(4) . . ?
C15 Si5 C14 106.8(4) . . ?
C13 Si5 C14 106.2(4) . . ?
N3 Si6 C16 108.9(4) . . ?
N3 Si6 C17 113.5(4) . . ?
C16 Si6 C17 106.2(4) . . ?
N3 Si6 C18 115.0(4) . . ?
C16 Si6 C18 106.7(5) . . ?
C17 Si6 C18 105.9(4) . . ?
Si2 N1 Si1 128.8(4) . . ?
Si2 N1 Tm1 111.4(3) . . ?
Si1 N1 Tm1 119.8(3) . . ?
Si3 N2 Si4 126.6(4) . . ?
Si3 N2 Tm1 111.2(4) . . ?
Si4 N2 Tm1 120.7(4) . . ?
Si6 N3 Si5 125.6(4) . . ?
Si6 N3 Tm1 117.0(3) . . ?
Si5 N3 Tm1 117.3(3) . . ?
N5 Tm2 N4 116.0(2) . . ?
N5 Tm2 N6 122.6(2) . . ?
N4 Tm2 N6 120.9(2) . . ?
N5 Tm2 Si9 27.78(17) . . ?
N4 Tm2 Si9 132.92(17) . . ?
N6 Tm2 Si9 103.96(18) . . ?
N5 Tm2 Si12 139.93(17) . . ?
N4 Tm2 Si12 101.78(18) . . ?
N6 Tm2 Si12 27.33(18) . . ?
Si9 Tm2 Si12 113.81(7) . . ?
O5AA K1 O3 124.1(5) . . ?
O5AA K1 O2 108.3(5) . . ?
O3 K1 O2 60.46(18) . . ?
O3 K1 O7 113.0(3) . . ?
O2 K1 O7 99.1(3) . . ?
O5AA K1 O5 92.7(5) . . ?
O3 K1 O5 117.05(18) . . ?
O2 K1 O5 156.00(19) . . ?
O7 K1 O5 103.2(3) . . ?
O5AA K1 O1 78.3(5) . . ?
O3 K1 O1 119.65(18) . . ?
O2 K1 O1 59.26(17) . . ?
O7 K1 O1 79.3(2) . . ?
O5 K1 O1 116.37(17) . . ?
O5AA K1 O6 81.9(5) . . ?
O3 K1 O6 153.89(19) . . ?
O2 K1 O6 112.55(18) . . ?
O7 K1 O6 92.7(3) . . ?
O5 K1 O6 57.90(16) . . ?
O1 K1 O6 58.47(17) . . ?
O5AA K1 O4 125.0(5) . . ?
O3 K1 O4 58.49(18) . . ?
O2 K1 O4 114.02(18) . . ?
O7 K1 O4 125.6(2) . . ?
O5 K1 O4 58.56(17) . . ?
O1 K1 O4 154.75(18) . . ?
O6 K1 O4 110.90(18) . . ?
O5AA K1 O12 61.3(5) . . ?
O3 K1 O12 72.75(19) . . ?
O2 K1 O12 111.4(2) . . ?
O7 K1 O12 56.4(3) . . ?
O5 K1 O12 88.56(19) . . ?
O1 K1 O12 133.7(2) . . ?
O6 K1 O12 129.3(2) . . ?
O4 K1 O12 71.36(19) . . ?
O5AA K1 C19 156.8(5) . . ?
O3 K1 C19 78.3(2) . . ?
O2 K1 C19 75.9(2) . . ?
O7 K1 C19 163.9(3) . . ?
O5 K1 C19 80.2(2) . . ?
O1 K1 C19 85.1(2) . . ?
O6 K1 C19 75.6(2) . . ?
O4 K1 C19 69.7(2) . . ?
O12 K1 C19 139.7(2) . . ?
O5AA K1 C54 23.1(7) . . ?
O3 K1 C54 114.9(5) . . ?
O2 K1 C54 124.8(6) . . ?
O5 K1 C54 78.8(6) . . ?
O1 K1 C54 101.0(5) . . ?
O6 K1 C54 90.0(6) . . ?
O4 K1 C54 101.9(5) . . ?
O12 K1 C54 43.4(5) . . ?
C19 K1 C54 158.7(6) . . ?
O5AA K1 C46 105.0(5) . . ?
O3 K1 C46 42.6(2) . . ?
O2 K1 C46 23.0(2) . . ?
O7 K1 C46 93.5(3) . . ?
O5 K1 C46 158.6(2) . . ?
O1 K1 C46 79.5(2) . . ?
O6 K1 C46 135.4(2) . . ?
O4 K1 C46 100.8(2) . . ?
O12 K1 C46 89.7(2) . . ?
C19 K1 C46 87.5(2) . . ?
C54 K1 C46 113.7(6) . . ?
N4 Si7 C20 114.0(4) . . ?
N4 Si7 C21 109.9(4) . . ?
C20 Si7 C21 105.9(4) . . ?
N4 Si7 C19 113.8(4) . . ?
C20 Si7 C19 105.6(4) . . ?
C21 Si7 C19 107.0(4) . . ?
N4 Si8 C24 115.6(4) . . ?
N4 Si8 C22 114.1(4) . . ?
C24 Si8 C22 105.5(5) . . ?
N4 Si8 C23 109.1(4) . . ?
C24 Si8 C23 104.5(4) . . ?
C22 Si8 C23 107.2(4) . . ?
N5 Si9 C27 114.5(5) . . ?
N5 Si9 C26 113.8(4) . . ?
C27 Si9 C26 106.3(5) . . ?
N5 Si9 C25 109.5(4) . . ?
C27 Si9 C25 106.2(5) . . ?
C26 Si9 C25 106.0(4) . . ?
N5 Si9 Tm2 40.3(2) . . ?
C27 Si9 Tm2 135.0(4) . . ?
C26 Si9 Tm2 118.1(4) . . ?
C25 Si9 Tm2 70.0(3) . . ?
N5 Si10 C30 109.9(4) . . ?
N5 Si10 C28 114.1(4) . . ?
C30 Si10 C28 107.4(4) . . ?
N5 Si10 C29 113.4(4) . . ?
C30 Si10 C29 106.3(4) . . ?
C28 Si10 C29 105.3(4) . . ?
N6 Si11 C33 109.2(4) . . ?
N6 Si11 C31 113.0(4) . . ?
C33 Si11 C31 108.0(5) . . ?
N6 Si11 C32 114.0(4) . . ?
C33 Si11 C32 106.9(5) . . ?
C31 Si11 C32 105.4(5) . . ?
N6 Si12 C36 114.1(4) . . ?
N6 Si12 C34 115.2(4) . . ?
C36 Si12 C34 105.5(5) . . ?
N6 Si12 C35 108.4(4) . . ?
C36 Si12 C35 106.4(5) . . ?
C34 Si12 C35 106.6(5) . . ?
N6 Si12 Tm2 39.9(3) . . ?
C36 Si12 Tm2 112.9(4) . . ?
C34 Si12 Tm2 140.6(4) . . ?
C35 Si12 Tm2 70.9(3) . . ?
C37 O1 C48 112.7(7) . . ?
C37 O1 K1 117.9(5) . . ?
C48 O1 K1 115.5(5) . . ?
C46 O2 C47 112.9(7) . . ?
C46 O2 K1 106.4(5) . . ?
C47 O2 K1 114.0(5) . . ?
C45 O3 C44 112.2(7) . . ?
C45 O3 K1 118.1(5) . . ?
C44 O3 K1 120.9(5) . . ?
C43 O4 C42 112.7(7) . . ?
C43 O4 K1 111.3(5) . . ?
C42 O4 K1 106.1(5) . . ?
C41 O5 C40 113.1(7) . . ?
C41 O5 K1 117.4(5) . . ?
C40 O5 K1 116.7(5) . . ?
C54 O5AA C52 116.0(19) . . ?
C54 O5AA K1 111.9(17) . . ?
C52 O5AA K1 126.2(11) . . ?
C39 O6 C38 112.6(7) . . ?
C39 O6 K1 115.1(5) . . ?
C38 O6 K1 109.5(5) . . ?
C52 O7 C53 113.3(11) . . ?
C52 O7 K1 125.7(8) . . ?
C53 O7 K1 120.9(8) . . ?
C51 O8 C50 116.8(10) . . ?
C49 O9 C63 111.2(9) . . ?
C61 O10 C62 113.2(10) . . ?
C60 O11 C58 133.4(16) . . ?
C60 O11 C59 101.9(14) . . ?
C55 O12 C56 104.0(12) . . ?
C55 O12 C57 121.5(12) . . ?
C55 O12 K1 100.8(8) . . ?
C56 O12 K1 154.7(10) . . ?
C57 O12 K1 112.4(9) . . ?
Si8 N4 Si7 129.1(4) . . ?
Si8 N4 Tm2 115.4(3) . . ?
Si7 N4 Tm2 115.4(3) . . ?
Si9 N5 Si10 128.0(4) . . ?
Si9 N5 Tm2 111.9(3) . . ?
Si10 N5 Tm2 120.0(4) . . ?
Si12 N6 Si11 126.2(4) . . ?
Si12 N6 Tm2 112.7(4) . . ?
Si11 N6 Tm2 121.1(4) . . ?
O1 C37 C38 108.2(7) . . ?
O6 C38 C37 107.9(7) . . ?
O6 C39 C40 108.2(7) . . ?
O5 C40 C39 109.4(7) . . ?
O5 C41 C42 110.1(7) . . ?
O4 C42 C41 107.2(7) . . ?
O4 C43 C44 109.0(7) . . ?
O3 C44 C43 108.2(8) . . ?
O3 C45 C46 108.4(8) . . ?
O2 C46 C45 108.9(8) . . ?
O2 C47 C48 108.9(8) . . ?
O1 C48 C47 108.3(7) . . ?
O9 C49 C50 108.5(11) . . ?
C49 C50 O8 116.8(11) . . ?
O8 C51 C52 114.5(11) . . ?
O7 C52 C51 110.6(11) . . ?
C51 C52 O5AA 131.2(12) . . ?
O7 C53 C55 108.8(12) . . ?
C55 C54 O5AA 120(2) . . ?
C54 C55 O12 128.3(18) . . ?
O12 C55 C53 118.8(13) . . ?
C54 C55 K1 72.7(15) . . ?
O12 C55 K1 57.1(6) . . ?
C53 C55 K1 89.5(8) . . ?
O12 C56 C59 103.4(16) . . ?
C58 C57 O12 104.5(18) . . ?
O11 C58 C57 109(2) . . ?
O11 C59 C56 105.1(15) . . ?
O11 C60 C61 124.4(17) . . ?
C60 C61 O10 114.8(14) . . ?
O10 C62 C63 110.0(11) . . ?
O9 C63 C62 110.3(11) . . ?
O18 K2 O4AA 137.5(2) . . ?
O18 K2 O15 78.96(19) . . ?
O4AA K2 O15 60.49(19) . . ?
O18 K2 O1AA 60.9(2) . . ?
O4AA K2 O1AA 117.3(2) . . ?
O15 K2 O1AA 107.1(2) . . ?
O18 K2 O2AA 118.32(19) . . ?
O4AA K2 O2AA 69.65(19) . . ?
O15 K2 O2AA 80.76(18) . . ?
O1AA K2 O2AA 171.22(19) . . ?
O18 K2 O0AA 59.45(18) . . ?
O4AA K2 O0AA 117.0(2) . . ?
O15 K2 O0AA 76.53(18) . . ?
O1AA K2 O0AA 118.04(18) . . ?
O2AA K2 O0AA 59.32(17) . . ?
O18 K2 O3AA 140.61(19) . . ?
O4AA K2 O3AA 81.17(19) . . ?
O15 K2 O3AA 133.05(18) . . ?
O1AA K2 O3AA 114.47(19) . . ?
O2AA K2 O3AA 59.91(18) . . ?
O0AA K2 O3AA 101.03(18) . . ?
O18 K2 O14 101.94(19) . . ?
O4AA K2 O14 111.7(2) . . ?
O15 K2 O14 159.63(19) . . ?
O1AA K2 O14 57.90(18) . . ?
O2AA K2 O14 115.37(18) . . ?
O0AA K2 O14 121.77(19) . . ?
O3AA K2 O14 56.96(17) . . ?
C73 O0AA C74 112.5(7) . . ?
C73 O0AA K2 109.3(5) . . ?
C74 O0AA K2 111.4(5) . . ?
C69 O1AA C70 112.5(7) . . ?
C69 O1AA K2 117.2(6) . . ?
C70 O1AA K2 110.6(6) . . ?
C75 O2AA C64 114.2(7) . . ?
C75 O2AA K2 115.1(5) . . ?
C64 O2AA K2 112.2(5) . . ?
C66 O3AA C65 112.1(7) . . ?
C66 O3AA K2 117.6(5) . . ?
C65 O3AA K2 115.4(5) . . ?
C76 O4AA C88 115.7(9) . . ?
C76 O4AA K2 118.7(6) . . ?
C88 O4AA K2 118.8(7) . . ?
C67 O14 C68 113.9(7) . . ?
C67 O14 K2 116.0(5) . . ?
C68 O14 K2 113.5(5) . . ?
C77 O15 C78 114.9(7) . . ?
C77 O15 K2 110.3(6) . . ?
C78 O15 K2 128.3(5) . . ?
C79 O16 C80 113.7(7) . . ?
C81 O17 C82 113.5(9) . . ?
C71 O18 C72 112.3(7) . . ?
C71 O18 K2 118.2(5) . . ?
C72 O18 K2 118.7(5) . . ?
C86 O19 C87 113(2) . . ?
C87 O19 C85 112.7(11) . . ?
C84 O34 C83 115.0(11) . . ?
O2AA C64 C65 113.7(7) . . ?
O3AA C65 C64 108.0(8) . . ?
O3AA C66 C67 109.0(8) . . ?
O14 C67 C66 109.4(9) . . ?
O14 C68 C69 108.5(8) . . ?
O1AA C69 C68 108.2(8) . . ?
O1AA C70 C71 113.4(8) . . ?
O18 C71 C70 108.1(8) . . ?
O18 C72 C73 108.8(8) . . ?
O0AA C73 C72 110.4(8) . . ?
O0AA C74 C75 109.6(7) . . ?
O2AA C75 C74 109.2(8) . . ?
O4AA C76 C77 109.4(9) . . ?
O15 C77 C76 114.2(9) . . ?
O15 C78 C79 115.1(8) . . ?
O16 C79 C78 108.1(8) . . ?
O16 C80 C81 105.9(8) . . ?
O17 C81 C80 109.8(9) . . ?
C83 C82 O17 112.6(11) . . ?
O34 C83 C82 112.9(11) . . ?
C85 C84 O34 124.9(16) . . ?
O34 C84 C86 133.0(18) . . ?
C84 C85 O19 118.5(15) . . ?
O19 C86 C84 116(3) . . ?
O19 C87 C88 106.3(12) . . ?
C87 C88 O4AA 115.1(12) . . ?

_refine_diff_density_max         0.981
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.105

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

data_ajr32
_database_code_depnum_ccdc_archive 'CCDC 1950295'
loop_
_audit_author_name
_audit_author_address
'Austin Ryan'
;University of California Irvine
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2020-01-20 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         ?
_chemical_formula_sum            'C52 H124 Gd2 K2 N4 O16 Si8'
_chemical_formula_weight         1678.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
Si Si 0.0817 0.0704 '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                   12.6614(13)
_cell_length_b                   15.5498(15)
_cell_length_c                   21.205(2)
_cell_angle_alpha                94.4758(13)
_cell_angle_beta                 94.0831(13)
_cell_angle_gamma                105.7458(12)
_cell_volume                     3987.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.41

_exptl_crystal_description       irregular
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             1740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.119
_exptl_absorpt_coefficient_mu    1.929
_shelx_estimated_absorpt_T_min   0.654
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3793
_exptl_absorpt_correction_T_max  0.4316
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
   48467 Corrected reflections written to file ajr32s.hkl 
 Estimated minimum and maximum transmission:  0.3793  0.4316 
 The ratio of these values is more reliable than their absolute values! 
 Additional spherical absorption correction applied with mu*r =  0.6000 
 Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48467
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.968
_diffrn_reflns_theta_max         28.896
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19003
_reflns_number_gt                14746
_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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_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)+(0.0294P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         19003
_refine_ls_number_parameters     769
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0672
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_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 0.07803(2) 0.12295(2) 0.53090(2) 0.01438(4) Uani 1 1 d . . . . .
K1 K 0.28702(5) 0.25217(5) 0.36017(3) 0.02399(15) Uani 1 1 d . . . . .
Si1 Si 0.20677(7) 0.17429(6) 0.68597(4) 0.02067(19) Uani 1 1 d . . . . .
Si2 Si 0.36052(7) 0.16518(6) 0.58867(4) 0.02272(19) Uani 1 1 d . . . . .
Si3 Si -0.16913(7) 0.16606(6) 0.56789(4) 0.02253(19) Uani 1 1 d . . . . .
Si4 Si 0.01737(8) 0.32536(6) 0.55042(4) 0.0235(2) Uani 1 1 d . . . . .
O1 O 0.13131(16) 0.18101(13) 0.43970(9) 0.0217(5) Uani 1 1 d . . . . .
O2 O -0.02958(16) 0.02239(13) 0.44576(9) 0.0186(4) Uani 1 1 d . . . . .
O5 O 0.2541(2) 0.42333(15) 0.33946(11) 0.0388(6) Uani 1 1 d . . . . .
O6 O 0.11852(17) 0.27111(14) 0.26580(9) 0.0238(5) Uani 1 1 d . . . . .
O7 O 0.19739(17) 0.12211(14) 0.24699(10) 0.0275(5) Uani 1 1 d . . . . .
O8 O 0.3881(2) 0.12063(18) 0.31989(11) 0.0413(7) Uani 1 1 d . . . . .
O9 O 0.5275(6) 0.2601(6) 0.3618(4) 0.0249(18) Uiso 0.3 1 d . . P A 2
O10 O 0.5262(3) 0.2986(2) 0.37296(16) 0.0244(8) Uiso 0.7 1 d . . P A 1
O11 O 0.4626(7) 0.4114(5) 0.4072(4) 0.0247(18) Uiso 0.3 1 d . . P A 2
O12 O 0.4329(3) 0.4319(2) 0.42074(17) 0.0296(9) Uiso 0.7 1 d . . P A 1
N1 N 0.23060(19) 0.15939(16) 0.60808(11) 0.0193(5) Uani 1 1 d . . . . .
N2 N -0.0343(2) 0.21350(16) 0.55717(11) 0.0191(5) Uani 1 1 d . . . . .
C1 C 0.0401(2) 0.15383(19) 0.39775(14) 0.0199(6) Uani 1 1 d . . . . .
H1 H 0.0314 0.1913 0.3656 0.024 Uiso 1 1 calc R U . . .
C2 C -0.0382(2) 0.07704(19) 0.39934(13) 0.0187(6) Uani 1 1 d . . . . .
H2 H -0.0999 0.0603 0.3682 0.022 Uiso 1 1 calc R U . . .
C5 C 0.0576(3) 0.1271(2) 0.69712(15) 0.0308(8) Uani 1 1 d . . . . .
H5A H 0.0138 0.1593 0.6734 0.046 Uiso 1 1 calc R U . . .
H5B H 0.0471 0.1342 0.7424 0.046 Uiso 1 1 calc R U . . .
H5C H 0.0337 0.0632 0.6814 0.046 Uiso 1 1 calc R U . . .
C6 C 0.2839(3) 0.1176(2) 0.74069(15) 0.0328(8) Uani 1 1 d . . . . .
H6A H 0.2685 0.0540 0.7249 0.049 Uiso 1 1 calc R U . . .
H6B H 0.2601 0.1226 0.7835 0.049 Uiso 1 1 calc R U . . .
H6C H 0.3632 0.1466 0.7421 0.049 Uiso 1 1 calc R U . . .
C7 C 0.2450(3) 0.2949(2) 0.71966(17) 0.0410(9) Uani 1 1 d . . . . .
H7A H 0.3204 0.3247 0.7109 0.062 Uiso 1 1 calc R U . . .
H7B H 0.2405 0.2982 0.7657 0.062 Uiso 1 1 calc R U . . .
H7C H 0.1941 0.3248 0.7000 0.062 Uiso 1 1 calc R U . . .
C8 C 0.4027(3) 0.0596(2) 0.59878(17) 0.0355(9) Uani 1 1 d . . . . .
H8A H 0.4140 0.0531 0.6442 0.053 Uiso 1 1 calc R U . . .
H8B H 0.4713 0.0631 0.5792 0.053 Uiso 1 1 calc R U . . .
H8C H 0.3446 0.0077 0.5782 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4725(3) 0.2585(2) 0.63492(18) 0.0414(10) Uani 1 1 d . . . . .
H9A H 0.4546 0.3156 0.6320 0.062 Uiso 1 1 calc R U . . .
H9B H 0.5428 0.2618 0.6173 0.062 Uiso 1 1 calc R U . . .
H9C H 0.4784 0.2467 0.6796 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3733(3) 0.1892(2) 0.50396(16) 0.0321(8) Uani 1 1 d . . . . .
H10A H 0.3139 0.1458 0.4765 0.048 Uiso 1 1 calc R U . . .
H10B H 0.4447 0.1841 0.4917 0.048 Uiso 1 1 calc R U . . .
H10C H 0.3680 0.2501 0.4994 0.048 Uiso 1 1 calc R U . . .
C11 C -0.2043(3) 0.0403(2) 0.55588(16) 0.0297(8) Uani 1 1 d . . . . .
H11A H -0.2009 0.0211 0.5111 0.045 Uiso 1 1 calc R U . . .
H11B H -0.2789 0.0145 0.5678 0.045 Uiso 1 1 calc R U . . .
H11C H -0.1515 0.0196 0.5825 0.045 Uiso 1 1 calc R U . . .
C12 C -0.2105(3) 0.1936(2) 0.64858(16) 0.0361(9) Uani 1 1 d . . . . .
H12A H -0.1663 0.1733 0.6810 0.054 Uiso 1 1 calc R U . . .
H12B H -0.2888 0.1633 0.6503 0.054 Uiso 1 1 calc R U . . .
H12C H -0.1981 0.2587 0.6566 0.054 Uiso 1 1 calc R U . . .
C13 C -0.2691(3) 0.1971(3) 0.51050(17) 0.0400(9) Uani 1 1 d . . . . .
H13A H -0.2667 0.2602 0.5207 0.060 Uiso 1 1 calc R U . . .
H13B H -0.3438 0.1590 0.5137 0.060 Uiso 1 1 calc R U . . .
H13C H -0.2492 0.1883 0.4671 0.060 Uiso 1 1 calc R U . . .
C14 C -0.0335(3) 0.3613(2) 0.47400(16) 0.0370(9) Uani 1 1 d . . . . .
H14A H -0.0257 0.3204 0.4382 0.055 Uiso 1 1 calc R U . . .
H14B H 0.0100 0.4225 0.4690 0.055 Uiso 1 1 calc R U . . .
H14C H -0.1113 0.3596 0.4750 0.055 Uiso 1 1 calc R U . . .
C15 C -0.0164(3) 0.3986(2) 0.61654(17) 0.0407(9) Uani 1 1 d . . . . .
H15A H -0.0964 0.3890 0.6144 0.061 Uiso 1 1 calc R U . . .
H15B H 0.0197 0.4618 0.6121 0.061 Uiso 1 1 calc R U . . .
H15C H 0.0099 0.3832 0.6576 0.061 Uiso 1 1 calc R U . . .
C16 C 0.1716(3) 0.3595(2) 0.55072(17) 0.0324(8) Uani 1 1 d . . . . .
H16A H 0.2045 0.3413 0.5889 0.049 Uiso 1 1 calc R U . . .
H16B H 0.1984 0.4248 0.5506 0.049 Uiso 1 1 calc R U . . .
H16C H 0.1923 0.3302 0.5128 0.049 Uiso 1 1 calc R U . . .
C29 C 0.1461(3) 0.4191(2) 0.31361(17) 0.0344(9) Uani 1 1 d . . . . .
H29A H 0.1410 0.4799 0.3060 0.041 Uiso 1 1 calc R U . . .
H29B H 0.0918 0.3942 0.3435 0.041 Uiso 1 1 calc R U . . .
C30 C 0.1231(3) 0.3601(2) 0.25272(15) 0.0277(8) Uani 1 1 d . . . . .
H30A H 0.0521 0.3614 0.2307 0.033 Uiso 1 1 calc R U . . .
H30B H 0.1820 0.3818 0.2247 0.033 Uiso 1 1 calc R U . . .
C31 C 0.0845(2) 0.2086(2) 0.21041(14) 0.0262(7) Uani 1 1 d . . . . .
H31A H 0.1348 0.2269 0.1772 0.031 Uiso 1 1 calc R U . . .
H31B H 0.0090 0.2072 0.1934 0.031 Uiso 1 1 calc R U . . .
C32 C 0.0866(3) 0.1184(2) 0.22780(15) 0.0308(8) Uani 1 1 d . . . . .
H32A H 0.0400 0.1017 0.2629 0.037 Uiso 1 1 calc R U . . .
H32B H 0.0576 0.0729 0.1909 0.037 Uiso 1 1 calc R U . . .
C33 C 0.1884(11) 0.0390(8) 0.2674(6) 0.017(3) Uiso 0.3 1 d . . P A 2
H33A H 0.1374 -0.0092 0.2378 0.021 Uiso 0.3 1 calc R U P A 2
H33B H 0.1631 0.0357 0.3105 0.021 Uiso 0.3 1 calc R U P A 2
C34 C 0.2197(5) 0.0433(4) 0.2718(3) 0.0303(17) Uiso 0.7 1 d . . P A 1
H34A H 0.1815 -0.0111 0.2429 0.036 Uiso 0.7 1 calc R U P A 1
H34B H 0.1912 0.0358 0.3140 0.036 Uiso 0.7 1 calc R U P A 1
C35 C 0.3038(9) 0.0335(7) 0.2675(5) 0.016(2) Uiso 0.3 1 d . . P A 2
H35A H 0.3278 0.0385 0.2242 0.019 Uiso 0.3 1 calc R U P A 2
H35B H 0.3086 -0.0250 0.2809 0.019 Uiso 0.3 1 calc R U P A 2
C36 C 0.3405(5) 0.0539(4) 0.2779(3) 0.0313(14) Uiso 0.7 1 d . . P A 1
H36A H 0.3552 -0.0018 0.2910 0.038 Uiso 0.7 1 calc R U P A 1
H36B H 0.3701 0.0653 0.2364 0.038 Uiso 0.7 1 calc R U P A 1
C37 C 0.4855(9) 0.1152(8) 0.3054(5) 0.023(2) Uiso 0.3 1 d . . P A 2
H37A H 0.5032 0.1367 0.2636 0.028 Uiso 0.3 1 calc R U P A 2
H37B H 0.4938 0.0539 0.3069 0.028 Uiso 0.3 1 calc R U P A 2
C38 C 0.5096(4) 0.1558(3) 0.3163(2) 0.0251(11) Uiso 0.7 1 d . . P A 1
H38A H 0.5425 0.1048 0.3139 0.030 Uiso 0.7 1 calc R U P A 1
H38B H 0.5227 0.1859 0.2770 0.030 Uiso 0.7 1 calc R U P A 1
C39 C 0.5493(9) 0.1780(7) 0.3588(5) 0.020(2) Uiso 0.3 1 d . . P A 2
H39A H 0.5324 0.1511 0.3990 0.024 Uiso 0.3 1 calc R U P A 2
H39B H 0.6288 0.1869 0.3547 0.024 Uiso 0.3 1 calc R U P A 2
C40 C 0.5652(4) 0.2207(4) 0.3724(2) 0.0262(11) Uiso 0.7 1 d . . P A 1
H40A H 0.5495 0.1920 0.4120 0.031 Uiso 0.7 1 calc R U P A 1
H40B H 0.6459 0.2381 0.3701 0.031 Uiso 0.7 1 calc R U P A 1
C41 C 0.5912(10) 0.3249(8) 0.4114(6) 0.030(3) Uiso 0.3 1 d . . P A 2
H41A H 0.6703 0.3285 0.4102 0.036 Uiso 0.3 1 calc R U P A 2
H41B H 0.5691 0.3060 0.4532 0.036 Uiso 0.3 1 calc R U P A 2
C42 C 0.5788(4) 0.3627(4) 0.4254(2) 0.0297(12) Uiso 0.7 1 d . . P A 1
H42A H 0.6598 0.3741 0.4265 0.036 Uiso 0.7 1 calc R U P A 1
H42B H 0.5554 0.3387 0.4657 0.036 Uiso 0.7 1 calc R U P A 1
C43 C 0.5747(9) 0.4123(8) 0.4040(6) 0.026(2) Uiso 0.3 1 d . . P A 2
H43A H 0.6213 0.4567 0.4378 0.032 Uiso 0.3 1 calc R U P A 2
H43B H 0.5981 0.4313 0.3625 0.032 Uiso 0.3 1 calc R U P A 2
C44 C 0.5489(4) 0.4481(3) 0.4194(2) 0.0293(11) Uiso 0.7 1 d . . P A 1
H44A H 0.5880 0.4934 0.4548 0.035 Uiso 0.7 1 calc R U P A 1
H44B H 0.5714 0.4719 0.3789 0.035 Uiso 0.7 1 calc R U P A 1
C45 C 0.4431(10) 0.4952(8) 0.3976(6) 0.033(3) Uiso 0.3 1 d . . P A 2
H45A H 0.4763 0.5173 0.3590 0.039 Uiso 0.3 1 calc R U P A 2
H45B H 0.4790 0.5395 0.4342 0.039 Uiso 0.3 1 calc R U P A 2
C46 C 0.4004(5) 0.5090(4) 0.4058(3) 0.0364(13) Uiso 0.7 1 d . . P A 1
H46A H 0.4330 0.5308 0.3670 0.044 Uiso 0.7 1 calc R U P A 1
H46B H 0.4280 0.5574 0.4411 0.044 Uiso 0.7 1 calc R U P A 1
C47 C 0.2781(5) 0.4865(4) 0.3955(3) 0.0399(15) Uiso 0.7 1 d . . P A 1
H47A H 0.2431 0.4588 0.4321 0.048 Uiso 0.7 1 calc R U P A 1
H47B H 0.2534 0.5404 0.3881 0.048 Uiso 0.7 1 calc R U P A 1
C48 C 0.3238(11) 0.4879(8) 0.3904(6) 0.029(3) Uiso 0.3 1 d . . P A 2
H48A H 0.2941 0.4721 0.4312 0.034 Uiso 0.3 1 calc R U P A 2
H48B H 0.3155 0.5481 0.3837 0.034 Uiso 0.3 1 calc R U P A 2
Gd2 Gd 0.89803(2) 0.38228(2) -0.02403(2) 0.01286(4) Uani 1 1 d . . . . .
K2 K 0.66348(5) 0.26474(4) 0.14034(3) 0.02074(14) Uani 1 1 d . . . . .
Si5 Si 0.60431(6) 0.34849(5) -0.05537(4) 0.01779(18) Uani 1 1 d . . . . .
Si6 Si 0.73196(7) 0.32374(6) -0.16456(4) 0.01849(18) Uani 1 1 d . . . . .
Si7 Si 0.92652(7) 0.16570(5) -0.03299(4) 0.01785(18) Uani 1 1 d . . . . .
Si8 Si 1.13075(7) 0.30676(6) -0.05061(4) 0.01986(18) Uani 1 1 d . . . . .
O3 O 0.83174(15) 0.34820(13) 0.06982(9) 0.0197(5) Uani 1 1 d . . . . .
O4 O 1.01979(15) 0.48157(13) 0.05708(9) 0.0176(4) Uani 1 1 d . . . . .
O13 O 0.79821(16) 0.15514(14) 0.18525(10) 0.0230(5) Uani 1 1 d . . . . .
O14 O 0.59641(16) 0.06717(13) 0.11165(10) 0.0232(5) Uani 1 1 d . . . . .
O15 O 0.43224(16) 0.15144(13) 0.12995(10) 0.0206(5) Uani 1 1 d . . . . .
O16 O 0.48174(16) 0.33447(13) 0.16705(10) 0.0217(5) Uani 1 1 d . . . . .
O17 O 0.6663(6) 0.4143(5) 0.2454(4) 0.0224(16) Uiso 0.3 1 d . . P B 2
O18 O 0.7042(3) 0.4258(2) 0.21829(15) 0.0220(7) Uiso 0.7 1 d . . P B 1
O19 O 0.77168(19) 0.29047(16) 0.26774(11) 0.0389(6) Uani 1 1 d . . . . .
N3 N 0.72707(18) 0.35177(15) -0.08546(11) 0.0160(5) Uani 1 1 d . . . . .
N4 N 0.99234(19) 0.27449(15) -0.04142(11) 0.0167(5) Uani 1 1 d . . . . .
C3 C 0.9160(2) 0.3732(2) 0.11627(14) 0.0204(7) Uani 1 1 d . . . . .
H3 H 0.9095 0.3437 0.1539 0.025 Uiso 1 1 calc R U . . .
C4 C 1.0078(2) 0.43779(19) 0.11128(14) 0.0198(6) Uani 1 1 d . . . . .
H4 H 1.0651 0.4537 0.1451 0.024 Uiso 1 1 calc R U . . .
C17 C 0.5028(3) 0.3847(2) -0.10858(16) 0.0326(8) Uani 1 1 d . . . . .
H17A H 0.5375 0.4448 -0.1207 0.049 Uiso 1 1 calc R U . . .
H17B H 0.4383 0.3863 -0.0860 0.049 Uiso 1 1 calc R U . . .
H17C H 0.4795 0.3421 -0.1469 0.049 Uiso 1 1 calc R U . . .
C18 C 0.5278(3) 0.2325(2) -0.03794(16) 0.0286(8) Uani 1 1 d . . . . .
H18A H 0.5106 0.1920 -0.0774 0.043 Uiso 1 1 calc R U . . .
H18B H 0.4591 0.2343 -0.0200 0.043 Uiso 1 1 calc R U . . .
H18C H 0.5737 0.2106 -0.0074 0.043 Uiso 1 1 calc R U . . .
C19 C 0.6212(3) 0.4220(2) 0.02054(15) 0.0267(7) Uani 1 1 d . . . . .
H19A H 0.6761 0.4088 0.0504 0.040 Uiso 1 1 calc R U . . .
H19B H 0.5505 0.4108 0.0390 0.040 Uiso 1 1 calc R U . . .
H19C H 0.6460 0.4851 0.0122 0.040 Uiso 1 1 calc R U . . .
C20 C 0.6447(3) 0.2073(2) -0.19394(15) 0.0285(8) Uani 1 1 d . . . . .
H20A H 0.6683 0.1637 -0.1696 0.043 Uiso 1 1 calc R U . . .
H20B H 0.6530 0.1947 -0.2390 0.043 Uiso 1 1 calc R U . . .
H20C H 0.5672 0.2029 -0.1886 0.043 Uiso 1 1 calc R U . . .
C21 C 0.6896(3) 0.4008(2) -0.21925(15) 0.0303(8) Uani 1 1 d . . . . .
H21A H 0.6095 0.3906 -0.2212 0.046 Uiso 1 1 calc R U . . .
H21B H 0.7106 0.3884 -0.2619 0.046 Uiso 1 1 calc R U . . .
H21C H 0.7265 0.4633 -0.2031 0.046 Uiso 1 1 calc R U . . .
C22 C 0.8768(2) 0.3281(2) -0.18120(14) 0.0248(7) Uani 1 1 d . . . . .
H22A H 0.9255 0.3881 -0.1669 0.037 Uiso 1 1 calc R U . . .
H22B H 0.8792 0.3152 -0.2270 0.037 Uiso 1 1 calc R U . . .
H22C H 0.9012 0.2834 -0.1585 0.037 Uiso 1 1 calc R U . . .
C23 C 0.9142(3) 0.0868(2) -0.10665(15) 0.0314(8) Uani 1 1 d . . . . .
H23A H 0.8798 0.1089 -0.1425 0.047 Uiso 1 1 calc R U . . .
H23B H 0.8686 0.0269 -0.0999 0.047 Uiso 1 1 calc R U . . .
H23C H 0.9877 0.0833 -0.1160 0.047 Uiso 1 1 calc R U . . .
C24 C 0.7808(2) 0.1545(2) -0.01558(15) 0.0228(7) Uani 1 1 d . . . . .
H24A H 0.7804 0.1919 0.0237 0.034 Uiso 1 1 calc R U . . .
H24B H 0.7442 0.0916 -0.0105 0.034 Uiso 1 1 calc R U . . .
H24C H 0.7416 0.1740 -0.0508 0.034 Uiso 1 1 calc R U . . .
C25 C 0.9941(2) 0.1196(2) 0.03332(15) 0.0250(7) Uani 1 1 d . . . . .
H25A H 1.0679 0.1179 0.0232 0.037 Uiso 1 1 calc R U . . .
H25B H 0.9495 0.0587 0.0383 0.037 Uiso 1 1 calc R U . . .
H25C H 1.0000 0.1581 0.0730 0.037 Uiso 1 1 calc R U . . .
C26 C 1.1870(3) 0.2148(2) -0.08628(17) 0.0348(9) Uani 1 1 d . . . . .
H26A H 1.1776 0.1667 -0.0582 0.052 Uiso 1 1 calc R U . . .
H26B H 1.2655 0.2395 -0.0912 0.052 Uiso 1 1 calc R U . . .
H26C H 1.1469 0.1906 -0.1280 0.052 Uiso 1 1 calc R U . . .
C27 C 1.2139(2) 0.3484(2) 0.02820(15) 0.0288(8) Uani 1 1 d . . . . .
H27A H 1.1979 0.4033 0.0456 0.043 Uiso 1 1 calc R U . . .
H27B H 1.2926 0.3613 0.0225 0.043 Uiso 1 1 calc R U . . .
H27C H 1.1945 0.3023 0.0577 0.043 Uiso 1 1 calc R U . . .
C28 C 1.1629(2) 0.3958(2) -0.10612(15) 0.0249(7) Uani 1 1 d . . . . .
H28A H 1.1249 0.3717 -0.1483 0.037 Uiso 1 1 calc R U . . .
H28B H 1.2426 0.4152 -0.1090 0.037 Uiso 1 1 calc R U . . .
H28C H 1.1379 0.4471 -0.0902 0.037 Uiso 1 1 calc R U . . .
C49 C 0.6173(3) 0.4688(2) 0.20645(17) 0.0308(8) Uani 1 1 d . . . . .
H49A H 0.6219 0.4894 0.1635 0.037 Uiso 0.7 1 calc R U P B 1
H49B H 0.6320 0.5229 0.2372 0.037 Uiso 0.7 1 calc R U P B 1
H49C H 0.6391 0.4682 0.1625 0.037 Uiso 0.3 1 calc R U P B 2
H49D H 0.6315 0.5314 0.2259 0.037 Uiso 0.3 1 calc R U P B 2
C50 C 0.5014(3) 0.4130(2) 0.21059(16) 0.0280(8) Uani 1 1 d . . . . .
H50A H 0.4920 0.3963 0.2544 0.034 Uiso 1 1 calc R U . . .
H50B H 0.4485 0.4474 0.1995 0.034 Uiso 1 1 calc R U . . .
C51 C 0.3741(2) 0.2764(2) 0.16937(15) 0.0235(7) Uani 1 1 d . . . . .
H51A H 0.3185 0.3098 0.1632 0.028 Uiso 1 1 calc R U . . .
H51B H 0.3678 0.2525 0.2113 0.028 Uiso 1 1 calc R U . . .
C52 C 0.3546(2) 0.2010(2) 0.11796(15) 0.0231(7) Uani 1 1 d . . . . .
H52A H 0.2786 0.1613 0.1171 0.028 Uiso 1 1 calc R U . . .
H52B H 0.3634 0.2251 0.0762 0.028 Uiso 1 1 calc R U . . .
C53 C 0.4133(2) 0.0747(2) 0.08472(15) 0.0246(7) Uani 1 1 d . . . . .
H53A H 0.4327 0.0937 0.0426 0.030 Uiso 1 1 calc R U . . .
H53B H 0.3345 0.0403 0.0807 0.030 Uiso 1 1 calc R U . . .
C54 C 0.4832(2) 0.0173(2) 0.10705(16) 0.0252(7) Uani 1 1 d . . . . .
H54A H 0.4633 -0.0019 0.1491 0.030 Uiso 1 1 calc R U . . .
H54B H 0.4703 -0.0371 0.0768 0.030 Uiso 1 1 calc R U . . .
C55 C 0.6633(3) 0.0159(2) 0.13688(17) 0.0297(8) Uani 1 1 d . . . . .
H55A H 0.6564 -0.0384 0.1075 0.036 Uiso 1 1 calc R U . . .
H55B H 0.6392 -0.0033 0.1782 0.036 Uiso 1 1 calc R U . . .
C56 C 0.7815(2) 0.0732(2) 0.14561(16) 0.0272(7) Uani 1 1 d . . . . .
H56A H 0.8282 0.0381 0.1643 0.033 Uiso 1 1 calc R U . . .
H56B H 0.8060 0.0874 0.1034 0.033 Uiso 1 1 calc R U . . .
C57 C 0.7888(3) 0.1439(2) 0.25067(14) 0.0251(7) Uani 1 1 d . . . . .
H57A H 0.8307 0.1022 0.2643 0.030 Uiso 1 1 calc R U . . .
H57B H 0.7106 0.1184 0.2578 0.030 Uiso 1 1 calc R U . . .
C58 C 0.8336(3) 0.2328(2) 0.28783(15) 0.0273(7) Uani 1 1 d . . . . .
H58A H 0.8286 0.2266 0.3337 0.033 Uiso 1 1 calc R U . . .
H58B H 0.9120 0.2581 0.2810 0.033 Uiso 1 1 calc R U . . .
C59 C 0.8198(3) 0.3819(2) 0.29342(17) 0.0336(8) Uani 1 1 d . . . . .
H59A H 0.8841 0.4101 0.2708 0.040 Uiso 0.7 1 calc R U P B 1
H59B H 0.8444 0.3851 0.3391 0.040 Uiso 0.7 1 calc R U P B 1
H59C H 0.9011 0.3952 0.2961 0.040 Uiso 0.3 1 calc R U P B 2
H59D H 0.7986 0.3899 0.3371 0.040 Uiso 0.3 1 calc R U P B 2
C60 C 0.7316(4) 0.4286(3) 0.2843(2) 0.0279(11) Uiso 0.7 1 d . . P B 1
H60A H 0.6659 0.3981 0.3050 0.034 Uiso 0.7 1 calc R U P B 1
H60B H 0.7586 0.4916 0.3035 0.034 Uiso 0.7 1 calc R U P B 1
C61 C 0.7816(8) 0.4520(7) 0.2511(5) 0.025(2) Uiso 0.3 1 d . . P B 2
H61A H 0.8034 0.5135 0.2733 0.030 Uiso 0.3 1 calc R U P B 2
H61B H 0.8115 0.4530 0.2092 0.030 Uiso 0.3 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
Gd1 O1 2.2667(19) . ?
Gd1 O2 2.2791(19) 2_556 ?
Gd1 N2 2.322(2) . ?
Gd1 N1 2.354(2) . ?
Gd1 O2 2.3694(19) . ?
Gd1 C1 2.929(3) . ?
Gd1 C2 2.999(3) . ?
Gd1 Si4 3.4382(9) . ?
Gd1 Gd1 3.8719(4) 2_556 ?
K1 O1 2.745(2) . ?
K1 O8 2.803(2) . ?
K1 O5 2.865(2) . ?
K1 O11 2.895(8) . ?
K1 O10 2.904(3) . ?
K1 O6 2.910(2) . ?
K1 O7 2.957(2) . ?
K1 O9 3.011(8) . ?
K1 O12 3.028(4) . ?
K1 C1 3.271(3) . ?
K1 C10 3.467(3) . ?
K1 C34 3.479(7) . ?
Si1 N1 1.709(3) . ?
Si1 C5 1.871(3) . ?
Si1 C7 1.874(3) . ?
Si1 C6 1.882(3) . ?
Si2 N1 1.705(3) . ?
Si2 C10 1.872(3) . ?
Si2 C8 1.881(3) . ?
Si2 C9 1.882(3) . ?
Si3 N2 1.706(3) . ?
Si3 C11 1.876(3) . ?
Si3 C12 1.877(3) . ?
Si3 C13 1.877(3) . ?
Si4 N2 1.705(3) . ?
Si4 C16 1.879(3) . ?
Si4 C14 1.882(3) . ?
Si4 C15 1.884(3) . ?
O1 C1 1.354(3) . ?
O2 C2 1.367(3) . ?
O2 Gd1 2.2791(19) 2_556 ?
O5 C29 1.419(4) . ?
O5 C47 1.440(6) . ?
O5 C48 1.473(13) . ?
O6 C30 1.419(3) . ?
O6 C31 1.425(4) . ?
O7 C33 1.373(12) . ?
O7 C32 1.417(4) . ?
O7 C34 1.459(6) . ?
O8 C36 1.294(6) . ?
O8 C37 1.314(10) . ?
O8 C38 1.495(5) . ?
O8 C35 1.738(11) . ?
O9 C39 1.376(13) . ?
O9 C41 1.430(14) . ?
O10 C40 1.425(6) . ?
O10 C42 1.427(6) . ?
O11 C45 1.418(14) . ?
O11 C43 1.421(13) . ?
O12 C46 1.419(6) . ?
O12 C44 1.424(6) . ?
C1 C2 1.334(4) . ?
C29 C30 1.486(5) . ?
C31 C32 1.485(4) . ?
C33 C35 1.486(16) . ?
C34 C36 1.489(8) . ?
C37 C39 1.468(15) . ?
C38 C40 1.495(7) . ?
C41 C43 1.450(16) . ?
C42 C44 1.489(7) . ?
C45 C48 1.479(17) . ?
C46 C47 1.488(8) . ?
Gd2 O3 2.2598(19) . ?
Gd2 O4 2.2795(19) 2_765 ?
Gd2 N4 2.329(2) . ?
Gd2 N3 2.356(2) . ?
Gd2 O4 2.3738(19) . ?
Gd2 C3 2.985(3) . ?
Gd2 C4 3.050(3) . ?
Gd2 Si6 3.4316(9) . ?
Gd2 Gd2 3.8758(4) 2_765 ?
K2 O3 2.778(2) . ?
K2 O18 2.794(3) . ?
K2 O16 2.870(2) . ?
K2 O13 2.885(2) . ?
K2 O19 2.888(2) . ?
K2 O14 2.958(2) . ?
K2 O15 2.962(2) . ?
K2 O17 3.083(7) . ?
K2 C3 3.282(3) . ?
K2 C61 3.507(11) . ?
Si5 N3 1.711(2) . ?
Si5 C19 1.864(3) . ?
Si5 C17 1.879(3) . ?
Si5 C18 1.881(3) . ?
Si6 N3 1.710(2) . ?
Si6 C22 1.876(3) . ?
Si6 C20 1.878(3) . ?
Si6 C21 1.883(3) . ?
Si7 N4 1.700(2) . ?
Si7 C24 1.871(3) . ?
Si7 C23 1.879(3) . ?
Si7 C25 1.882(3) . ?
Si8 N4 1.717(2) . ?
Si8 C28 1.866(3) . ?
Si8 C27 1.879(3) . ?
Si8 C26 1.893(3) . ?
O3 C3 1.351(3) . ?
O4 C4 1.378(3) . ?
O4 Gd2 2.2794(19) 2_765 ?
O13 C57 1.421(3) . ?
O13 C56 1.427(4) . ?
O14 C55 1.416(4) . ?
O14 C54 1.425(3) . ?
O15 C52 1.425(3) . ?
O15 C53 1.427(3) . ?
O16 C51 1.422(3) . ?
O16 C50 1.426(3) . ?
O17 C61 1.410(12) . ?
O17 C49 1.452(8) . ?
O18 C60 1.412(5) . ?
O18 C49 1.451(4) . ?
O19 C58 1.411(4) . ?
O19 C59 1.432(4) . ?
C3 C4 1.331(4) . ?
C49 C50 1.501(4) . ?
C51 C52 1.493(4) . ?
C53 C54 1.496(4) . ?
C55 C56 1.509(4) . ?
C57 C58 1.481(4) . ?
C59 C60 1.497(5) . ?
C59 C61 1.614(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O2 130.15(7) . 2_556 ?
O1 Gd1 N2 97.91(8) . . ?
O2 Gd1 N2 118.86(8) 2_556 . ?
O1 Gd1 N1 109.37(8) . . ?
O2 Gd1 N1 91.14(7) 2_556 . ?
N2 Gd1 N1 107.81(8) . . ?
O1 Gd1 O2 72.99(7) . . ?
O2 Gd1 O2 67.21(8) 2_556 . ?
N2 Gd1 O2 102.76(8) . . ?
N1 Gd1 O2 148.52(8) . . ?
O1 Gd1 C1 26.51(7) . . ?
O2 Gd1 C1 116.95(7) 2_556 . ?
N2 Gd1 C1 88.50(8) . . ?
N1 Gd1 C1 135.85(8) . . ?
O2 Gd1 C1 51.05(7) . . ?
O1 Gd1 C2 51.09(7) . . ?
O2 Gd1 C2 93.52(7) 2_556 . ?
N2 Gd1 C2 90.55(8) . . ?
N1 Gd1 C2 155.87(8) . . ?
O2 Gd1 C2 26.31(7) . . ?
C1 Gd1 C2 25.97(8) . . ?
O1 Gd1 Si4 79.24(5) . . ?
O2 Gd1 Si4 144.61(5) 2_556 . ?
N2 Gd1 Si4 26.38(6) . . ?
N1 Gd1 Si4 96.69(6) . . ?
O2 Gd1 Si4 114.28(5) . . ?
C1 Gd1 Si4 79.94(6) . . ?
C2 Gd1 Si4 93.13(6) . . ?
O1 Gd1 Gd1 101.57(5) . 2_556 ?
O2 Gd1 Gd1 34.34(5) 2_556 2_556 ?
N2 Gd1 Gd1 114.79(6) . 2_556 ?
N1 Gd1 Gd1 122.24(6) . 2_556 ?
O2 Gd1 Gd1 32.87(4) . 2_556 ?
C1 Gd1 Gd1 83.23(6) . 2_556 ?
C2 Gd1 Gd1 59.18(5) . 2_556 ?
Si4 Gd1 Gd1 137.007(17) . 2_556 ?
O1 K1 O8 108.87(7) . . ?
O1 K1 O5 104.47(7) . . ?
O8 K1 O5 145.73(7) . . ?
O1 K1 O11 118.69(16) . . ?
O8 K1 O11 106.67(18) . . ?
O5 K1 O11 62.14(17) . . ?
O1 K1 O10 132.77(8) . . ?
O8 K1 O10 61.77(9) . . ?
O5 K1 O10 100.35(9) . . ?
O1 K1 O6 91.54(6) . . ?
O8 K1 O6 112.78(7) . . ?
O5 K1 O6 57.94(6) . . ?
O11 K1 O6 117.76(16) . . ?
O10 K1 O6 135.59(8) . . ?
O1 K1 O7 98.05(6) . . ?
O8 K1 O7 57.63(7) . . ?
O5 K1 O7 110.32(7) . . ?
O11 K1 O7 143.25(16) . . ?
O10 K1 O7 110.06(8) . . ?
O6 K1 O7 56.41(6) . . ?
O1 K1 O9 131.47(16) . . ?
O8 K1 O9 49.70(17) . . ?
O5 K1 O9 110.68(18) . . ?
O11 K1 O9 57.0(2) . . ?
O6 K1 O9 135.43(16) . . ?
O7 K1 O9 99.87(16) . . ?
O1 K1 O12 109.81(8) . . ?
O8 K1 O12 118.16(9) . . ?
O5 K1 O12 54.73(9) . . ?
O10 K1 O12 56.47(10) . . ?
O6 K1 O12 112.37(8) . . ?
O7 K1 O12 150.70(8) . . ?
O1 K1 C1 24.04(6) . . ?
O8 K1 C1 109.08(8) . . ?
O5 K1 C1 98.12(8) . . ?
O11 K1 C1 136.42(17) . . ?
O10 K1 C1 155.03(9) . . ?
O6 K1 C1 69.02(7) . . ?
O7 K1 C1 78.61(7) . . ?
O9 K1 C1 149.44(17) . . ?
O12 K1 C1 125.33(9) . . ?
O1 K1 C10 61.33(7) . . ?
O8 K1 C10 78.40(8) . . ?
O5 K1 C10 126.03(8) . . ?
O11 K1 C10 79.50(16) . . ?
O10 K1 C10 71.53(8) . . ?
O6 K1 C10 152.86(7) . . ?
O7 K1 C10 122.75(8) . . ?
O9 K1 C10 71.04(16) . . ?
O12 K1 C10 80.17(9) . . ?
C1 K1 C10 84.04(7) . . ?
O1 K1 C34 88.63(12) . . ?
O8 K1 C34 40.54(11) . . ?
O5 K1 C34 134.80(12) . . ?
O10 K1 C34 101.43(13) . . ?
O6 K1 C34 79.02(11) . . ?
O7 K1 C34 24.52(11) . . ?
O12 K1 C34 157.35(13) . . ?
C1 K1 C34 76.58(12) . . ?
C10 K1 C34 98.40(12) . . ?
N1 Si1 C5 111.40(13) . . ?
N1 Si1 C7 113.85(15) . . ?
C5 Si1 C7 106.04(16) . . ?
N1 Si1 C6 113.58(14) . . ?
C5 Si1 C6 105.80(15) . . ?
C7 Si1 C6 105.52(16) . . ?
N1 Si2 C10 110.31(13) . . ?
N1 Si2 C8 113.88(14) . . ?
C10 Si2 C8 107.58(16) . . ?
N1 Si2 C9 114.76(15) . . ?
C10 Si2 C9 104.02(16) . . ?
C8 Si2 C9 105.59(17) . . ?
N2 Si3 C11 111.00(13) . . ?
N2 Si3 C12 115.32(14) . . ?
C11 Si3 C12 105.69(16) . . ?
N2 Si3 C13 113.84(15) . . ?
C11 Si3 C13 105.17(16) . . ?
C12 Si3 C13 104.98(16) . . ?
N2 Si4 C16 112.14(13) . . ?
N2 Si4 C14 113.56(14) . . ?
C16 Si4 C14 104.45(16) . . ?
N2 Si4 C15 112.98(15) . . ?
C16 Si4 C15 106.70(16) . . ?
C14 Si4 C15 106.37(16) . . ?
N2 Si4 Gd1 37.22(8) . . ?
C16 Si4 Gd1 76.94(10) . . ?
C14 Si4 Gd1 113.29(11) . . ?
C15 Si4 Gd1 137.91(12) . . ?
C1 O1 Gd1 105.15(16) . . ?
C1 O1 K1 100.29(16) . . ?
Gd1 O1 K1 152.98(9) . . ?
C2 O2 Gd1 143.72(18) . 2_556 ?
C2 O2 Gd1 103.49(16) . . ?
Gd1 O2 Gd1 112.79(8) 2_556 . ?
C29 O5 C47 106.7(3) . . ?
C29 O5 C48 128.1(6) . . ?
C29 O5 K1 114.22(18) . . ?
C47 O5 K1 114.2(3) . . ?
C48 O5 K1 106.2(5) . . ?
C30 O6 C31 112.2(2) . . ?
C30 O6 K1 116.20(17) . . ?
C31 O6 K1 120.29(17) . . ?
C33 O7 C32 103.0(6) . . ?
C32 O7 C34 118.2(3) . . ?
C33 O7 K1 105.5(6) . . ?
C32 O7 K1 111.69(17) . . ?
C34 O7 K1 98.2(3) . . ?
C36 O8 C38 113.7(4) . . ?
C37 O8 C35 100.0(6) . . ?
C36 O8 K1 122.9(3) . . ?
C37 O8 K1 138.9(6) . . ?
C38 O8 K1 114.0(2) . . ?
C35 O8 K1 114.2(4) . . ?
C39 O9 C41 115.1(9) . . ?
C39 O9 K1 114.9(6) . . ?
C41 O9 K1 110.6(7) . . ?
C40 O10 C42 111.3(4) . . ?
C40 O10 K1 111.8(3) . . ?
C42 O10 K1 115.0(3) . . ?
C45 O11 C43 113.2(9) . . ?
C45 O11 K1 116.6(6) . . ?
C43 O11 K1 120.4(7) . . ?
C46 O12 C44 110.3(4) . . ?
C46 O12 K1 116.6(3) . . ?
C44 O12 K1 117.5(3) . . ?
Si2 N1 Si1 120.02(14) . . ?
Si2 N1 Gd1 122.01(13) . . ?
Si1 N1 Gd1 117.88(12) . . ?
Si4 N2 Si3 122.48(14) . . ?
Si4 N2 Gd1 116.40(12) . . ?
Si3 N2 Gd1 120.02(12) . . ?
C2 C1 O1 123.2(3) . . ?
C2 C1 Gd1 79.96(18) . . ?
O1 C1 Gd1 48.34(13) . . ?
C2 C1 K1 147.3(2) . . ?
O1 C1 K1 55.67(13) . . ?
Gd1 C1 K1 103.54(9) . . ?
C1 C2 O2 119.9(3) . . ?
C1 C2 Gd1 74.07(18) . . ?
O2 C2 Gd1 50.20(13) . . ?
Si2 C10 K1 154.42(15) . . ?
O5 C29 C30 107.6(3) . . ?
O6 C30 C29 109.0(2) . . ?
O6 C31 C32 108.6(2) . . ?
O7 C32 C31 107.9(2) . . ?
O7 C33 C35 101.7(9) . . ?
O7 C34 C36 109.9(5) . . ?
O7 C34 K1 57.3(2) . . ?
C36 C34 K1 85.3(3) . . ?
C33 C35 O8 108.6(8) . . ?
O8 C36 C34 108.9(5) . . ?
O8 C37 C39 96.2(8) . . ?
C40 C38 O8 112.3(4) . . ?
O9 C39 C37 113.1(10) . . ?
O10 C40 C38 109.8(4) . . ?
O9 C41 C43 110.3(10) . . ?
O10 C42 C44 109.9(4) . . ?
O11 C43 C41 111.9(9) . . ?
O12 C44 C42 109.3(4) . . ?
O11 C45 C48 111.6(10) . . ?
O12 C46 C47 110.0(5) . . ?
O5 C47 C46 102.1(4) . . ?
O5 C48 C45 118.1(10) . . ?
O3 Gd2 O4 129.92(7) . 2_765 ?
O3 Gd2 N4 101.00(8) . . ?
O4 Gd2 N4 114.53(7) 2_765 . ?
O3 Gd2 N3 97.50(7) . . ?
O4 Gd2 N3 98.44(7) 2_765 . ?
N4 Gd2 N3 114.43(8) . . ?
O3 Gd2 O4 72.65(7) . . ?
O4 Gd2 O4 67.22(8) 2_765 . ?
N4 Gd2 O4 100.60(7) . . ?
N3 Gd2 O4 144.90(7) . . ?
O3 Gd2 C3 25.36(7) . . ?
O4 Gd2 C3 115.65(7) 2_765 . ?
N4 Gd2 C3 92.49(8) . . ?
N3 Gd2 C3 122.51(8) . . ?
O4 Gd2 C3 50.35(7) . . ?
O3 Gd2 C4 49.89(7) . . ?
O4 Gd2 C4 92.88(7) 2_765 . ?
N4 Gd2 C4 92.42(8) . . ?
N3 Gd2 C4 142.54(8) . . ?
O4 Gd2 C4 25.77(7) . . ?
C3 Gd2 C4 25.44(7) . . ?
O3 Gd2 Si6 121.53(5) . . ?
O4 Gd2 Si6 90.02(5) 2_765 . ?
N4 Gd2 Si6 95.49(6) . . ?
N3 Gd2 Si6 27.03(6) . . ?
O4 Gd2 Si6 156.06(5) . . ?
C3 Gd2 Si6 146.78(6) . . ?
C4 Gd2 Si6 169.56(6) . . ?
O3 Gd2 Gd2 101.23(5) . 2_765 ?
O4 Gd2 Gd2 34.38(5) 2_765 2_765 ?
N4 Gd2 Gd2 110.90(6) . 2_765 ?
N3 Gd2 Gd2 125.97(6) . 2_765 ?
O4 Gd2 Gd2 32.84(4) . 2_765 ?
C3 Gd2 Gd2 82.17(6) . 2_765 ?
C4 Gd2 Gd2 58.54(5) . 2_765 ?
Si6 Gd2 Gd2 124.056(15) . 2_765 ?
O3 K2 O18 88.70(8) . . ?
O3 K2 O16 123.68(6) . . ?
O18 K2 O16 61.07(8) . . ?
O3 K2 O13 89.11(6) . . ?
O18 K2 O13 111.40(8) . . ?
O16 K2 O13 144.25(6) . . ?
O3 K2 O19 103.02(7) . . ?
O18 K2 O19 57.41(8) . . ?
O16 K2 O19 98.33(6) . . ?
O13 K2 O19 56.62(6) . . ?
O3 K2 O14 112.21(6) . . ?
O18 K2 O14 155.10(8) . . ?
O16 K2 O14 112.64(6) . . ?
O13 K2 O14 58.04(6) . . ?
O19 K2 O14 102.94(7) . . ?
O3 K2 O15 143.41(6) . . ?
O18 K2 O15 114.46(8) . . ?
O16 K2 O15 56.90(6) . . ?
O13 K2 O15 106.41(6) . . ?
O19 K2 O15 113.24(7) . . ?
O14 K2 O15 55.92(5) . . ?
O3 K2 O17 102.70(14) . . ?
O16 K2 O17 53.89(14) . . ?
O13 K2 O17 109.65(14) . . ?
O19 K2 O17 53.11(14) . . ?
O14 K2 O17 141.98(15) . . ?
O15 K2 O17 102.76(14) . . ?
O3 K2 C3 23.96(6) . . ?
O18 K2 C3 76.47(8) . . ?
O16 K2 C3 129.17(7) . . ?
O13 K2 C3 75.05(7) . . ?
O19 K2 C3 79.07(7) . . ?
O14 K2 C3 117.41(7) . . ?
O15 K2 C3 166.45(7) . . ?
O17 K2 C3 89.09(15) . . ?
O3 K2 C61 83.25(18) . . ?
O16 K2 C61 76.08(17) . . ?
O13 K2 C61 96.36(17) . . ?
O19 K2 C61 45.41(18) . . ?
O14 K2 C61 148.21(18) . . ?
O15 K2 C61 126.03(18) . . ?
O17 K2 C61 23.6(2) . . ?
C3 K2 C61 66.40(18) . . ?
N3 Si5 C19 112.85(13) . . ?
N3 Si5 C17 115.23(13) . . ?
C19 Si5 C17 104.66(15) . . ?
N3 Si5 C18 112.58(13) . . ?
C19 Si5 C18 106.08(15) . . ?
C17 Si5 C18 104.57(15) . . ?
N3 Si6 C22 110.23(13) . . ?
N3 Si6 C20 113.46(13) . . ?
C22 Si6 C20 106.52(15) . . ?
N3 Si6 C21 115.09(14) . . ?
C22 Si6 C21 104.80(14) . . ?
C20 Si6 C21 106.05(15) . . ?
N3 Si6 Gd2 38.78(8) . . ?
C22 Si6 Gd2 71.46(9) . . ?
C20 Si6 Gd2 125.36(11) . . ?
C21 Si6 Gd2 127.73(11) . . ?
N4 Si7 C24 110.40(13) . . ?
N4 Si7 C23 113.96(14) . . ?
C24 Si7 C23 104.54(15) . . ?
N4 Si7 C25 113.00(13) . . ?
C24 Si7 C25 107.34(14) . . ?
C23 Si7 C25 107.05(15) . . ?
N4 Si8 C28 110.89(13) . . ?
N4 Si8 C27 110.76(13) . . ?
C28 Si8 C27 109.86(14) . . ?
N4 Si8 C26 114.99(13) . . ?
C28 Si8 C26 104.37(15) . . ?
C27 Si8 C26 105.65(16) . . ?
C3 O3 Gd2 108.88(16) . . ?
C3 O3 K2 99.43(16) . . ?
Gd2 O3 K2 151.28(9) . . ?
C4 O4 Gd2 141.13(17) . 2_765 ?
C4 O4 Gd2 105.71(16) . . ?
Gd2 O4 Gd2 112.79(8) 2_765 . ?
C57 O13 C56 114.1(2) . . ?
C57 O13 K2 111.14(17) . . ?
C56 O13 K2 112.90(17) . . ?
C55 O14 C54 110.1(2) . . ?
C55 O14 K2 119.85(17) . . ?
C54 O14 K2 120.80(16) . . ?
C52 O15 C53 111.5(2) . . ?
C52 O15 K2 112.68(16) . . ?
C53 O15 K2 112.20(16) . . ?
C51 O16 C50 111.2(2) . . ?
C51 O16 K2 121.29(16) . . ?
C50 O16 K2 118.85(17) . . ?
C61 O17 C49 107.8(7) . . ?
C61 O17 K2 95.3(6) . . ?
C49 O17 K2 97.7(4) . . ?
C60 O18 C49 110.3(3) . . ?
C60 O18 K2 120.2(3) . . ?
C49 O18 K2 110.9(2) . . ?
C58 O19 C59 112.6(2) . . ?
C58 O19 K2 120.96(18) . . ?
C59 O19 K2 115.69(19) . . ?
Si6 N3 Si5 120.85(14) . . ?
Si6 N3 Gd2 114.19(11) . . ?
Si5 N3 Gd2 124.78(12) . . ?
Si7 N4 Si8 120.75(14) . . ?
Si7 N4 Gd2 118.36(12) . . ?
Si8 N4 Gd2 120.17(12) . . ?
C4 C3 O3 122.5(3) . . ?
C4 C3 Gd2 80.03(18) . . ?
O3 C3 Gd2 45.76(12) . . ?
C3 C4 O4 120.0(3) . . ?
C3 C4 Gd2 74.52(18) . . ?
O4 C4 Gd2 48.52(13) . . ?
O18 C49 C50 116.7(3) . . ?
O17 C49 C50 94.0(4) . . ?
O16 C50 C49 107.7(3) . . ?
O16 C51 C52 108.4(2) . . ?
O15 C52 C51 108.7(2) . . ?
O15 C53 C54 108.4(3) . . ?
O14 C54 C53 109.4(2) . . ?
O14 C55 C56 108.6(3) . . ?
O13 C56 C55 113.8(3) . . ?
O13 C57 C58 108.5(3) . . ?
O19 C58 C57 108.6(3) . . ?
O19 C59 C60 106.2(3) . . ?
O19 C59 C61 112.5(5) . . ?
O18 C60 C59 107.8(4) . . ?
O17 C61 C59 100.2(7) . . ?
O17 C61 K2 61.1(5) . . ?
C59 C61 K2 85.3(4) . . ?

_refine_diff_density_max         1.126
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_ajr46
_database_code_depnum_ccdc_archive 'CCDC 1950299'
loop_
_audit_author_name
_audit_author_address
'Austin Ryan'
;University of California Irvine
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2020-01-20 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         ?
_chemical_formula_sum            'C36 H90 Gd K N5 O6 Si6'
_chemical_formula_weight         1053.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_H-M_alt        'R 3 2 :H'
_space_group_name_Hall           'R 3 2"'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'

_cell_length_a                   18.564(3)
_cell_length_b                   18.564(3)
_cell_length_c                   18.050(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5387(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    5028
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      24.95

_exptl_crystal_description       irregular
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.975
_exptl_crystal_F_000             1668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.103
_exptl_absorpt_coefficient_mu    1.112
_shelx_estimated_absorpt_T_min   0.744
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6134
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
 Reflections not merged 
   13308 Corrected reflections written to file sad.hkl 
 Estimated minimum and maximum transmission:  0.6134  0.7454 
 The ratio of these values is more reliable than their absolute values! 
 Additional spherical absorption correction applied with mu*r =  0.2000 
 Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13308
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.696
_diffrn_reflns_theta_max         26.389
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2478
_reflns_number_gt                2264
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_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)+(0.0194P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 941 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.026(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2478
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0426
_refine_ls_wR_factor_gt          0.0411
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_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 0.0000 0.0000 0.5000 0.02827(13) Uani 1 6 d S T P . .
Si1 Si 0.19528(5) 0.05417(6) 0.56786(5) 0.0257(2) Uani 1 1 d . . . . .
N1 N 0.12473(17) 0.0000 0.5000 0.0213(8) Uani 1 2 d S T P . .
C1 C 0.1678(2) 0.1265(2) 0.6170(2) 0.0395(9) Uani 1 1 d . . . . .
H1A H 0.1698 0.1676 0.5818 0.059 Uiso 1 1 calc R U . . .
H1B H 0.2076 0.1550 0.6571 0.059 Uiso 1 1 calc R U . . .
H1C H 0.1116 0.0945 0.6377 0.059 Uiso 1 1 calc R U . . .
C2 C 0.2027(2) -0.0140(2) 0.64058(18) 0.0353(8) Uani 1 1 d . . . . .
H2A H 0.1472 -0.0514 0.6608 0.053 Uiso 1 1 calc R U . . .
H2B H 0.2395 0.0207 0.6805 0.053 Uiso 1 1 calc R U . . .
H2C H 0.2252 -0.0469 0.6185 0.053 Uiso 1 1 calc R U . . .
C3 C 0.3044(2) 0.1225(2) 0.53219(19) 0.0457(11) Uani 1 1 d . . . . .
H3A H 0.3248 0.0877 0.5104 0.069 Uiso 1 1 calc R U . . .
H3B H 0.3407 0.1549 0.5732 0.069 Uiso 1 1 calc R U . . .
H3C H 0.3043 0.1603 0.4944 0.069 Uiso 1 1 calc R U . . .
K1 K 0.6667 0.3333 0.3333 0.0194(3) Uani 1 6 d S T P . .
O1 O 0.54114(13) 0.19318(13) 0.41035(12) 0.0316(6) Uani 1 1 d . . . . .
N2 N 0.6667 0.3333 0.4986(2) 0.0241(8) Uani 1 3 d S T P . .
C4 C 0.6102(2) 0.24823(18) 0.52562(16) 0.0315(10) Uani 1 1 d . . . . .
H4A H 0.6002 0.2509 0.5792 0.038 Uiso 1 1 calc R U . . .
H4B H 0.6382 0.2150 0.5200 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5282(2) 0.2042(2) 0.48679(18) 0.0346(8) Uani 1 1 d . . . . .
H5A H 0.4924 0.1494 0.5102 0.041 Uiso 1 1 calc R U . . .
H5B H 0.4999 0.2372 0.4908 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4640(2) 0.1466(2) 0.37183(18) 0.0394(9) Uani 1 1 d . . . . .
H6A H 0.4340 0.1781 0.3713 0.047 Uiso 1 1 calc R U . . .
H6B H 0.4288 0.0931 0.3976 0.047 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 N1 2.315(3) . ?
Gd1 N1 2.316(3) 3 ?
Gd1 N1 2.316(3) 2 ?
Si1 N1 1.7059(18) . ?
Si1 C2 1.875(3) . ?
Si1 C1 1.880(3) . ?
Si1 C3 1.886(3) . ?
N1 Si1 1.7059(18) 5_556 ?
K1 O1 2.841(2) 17 ?
K1 O1 2.841(2) 16_545 ?
K1 O1 2.841(2) 2_655 ?
K1 O1 2.841(2) 18_655 ?
K1 O1 2.841(2) . ?
K1 O1 2.841(2) 3_665 ?
K1 N2 2.983(4) 16_545 ?
K1 N2 2.983(4) . ?
O1 C6 1.429(4) . ?
O1 C5 1.433(4) . ?
N2 C4 1.475(3) 2_655 ?
N2 C4 1.475(3) . ?
N2 C4 1.475(3) 3_665 ?
C4 C5 1.494(5) . ?
C6 C6 1.481(7) 16_545 ?

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
N1 Gd1 N1 120.0 . 3 ?
N1 Gd1 N1 120.000(1) . 2 ?
N1 Gd1 N1 120.0 3 2 ?
N1 Si1 C2 113.49(12) . . ?
N1 Si1 C1 110.92(15) . . ?
C2 Si1 C1 106.80(15) . . ?
N1 Si1 C3 113.64(13) . . ?
C2 Si1 C3 106.05(16) . . ?
C1 Si1 C3 105.35(17) . . ?
Si1 N1 Si1 123.5(2) . 5_556 ?
Si1 N1 Gd1 118.23(10) . . ?
Si1 N1 Gd1 118.23(10) 5_556 . ?
O1 K1 O1 98.09(6) 17 16_545 ?
O1 K1 O1 119.23(9) 17 2_655 ?
O1 K1 O1 137.51(9) 16_545 2_655 ?
O1 K1 O1 98.09(6) 17 18_655 ?
O1 K1 O1 98.09(6) 16_545 18_655 ?
O1 K1 O1 59.51(9) 2_655 18_655 ?
O1 K1 O1 137.51(9) 17 . ?
O1 K1 O1 59.52(9) 16_545 . ?
O1 K1 O1 98.09(6) 2_655 . ?
O1 K1 O1 119.23(9) 18_655 . ?
O1 K1 O1 59.52(9) 17 3_665 ?
O1 K1 O1 119.24(9) 16_545 3_665 ?
O1 K1 O1 98.09(6) 2_655 3_665 ?
O1 K1 O1 137.51(9) 18_655 3_665 ?
O1 K1 O1 98.09(6) . 3_665 ?
O1 K1 N2 60.70(4) 17 16_545 ?
O1 K1 N2 60.70(4) 16_545 16_545 ?
O1 K1 N2 119.30(4) 2_655 16_545 ?
O1 K1 N2 60.70(4) 18_655 16_545 ?
O1 K1 N2 119.30(4) . 16_545 ?
O1 K1 N2 119.30(4) 3_665 16_545 ?
O1 K1 N2 119.30(4) 17 . ?
O1 K1 N2 119.30(4) 16_545 . ?
O1 K1 N2 60.70(4) 2_655 . ?
O1 K1 N2 119.30(4) 18_655 . ?
O1 K1 N2 60.70(4) . . ?
O1 K1 N2 60.70(4) 3_665 . ?
N2 K1 N2 180.0 16_545 . ?
C6 O1 C5 111.5(2) . . ?
C6 O1 K1 115.51(18) . . ?
C5 O1 K1 117.35(17) . . ?
C4 N2 C4 109.62(18) 2_655 . ?
C4 N2 C4 109.62(18) 2_655 3_665 ?
C4 N2 C4 109.62(18) . 3_665 ?
C4 N2 K1 109.32(18) 2_655 . ?
C4 N2 K1 109.32(18) . . ?
C4 N2 K1 109.32(18) 3_665 . ?
N2 C4 C5 114.5(3) . . ?
O1 C5 C4 109.4(3) . . ?
O1 C6 C6 109.7(3) . 16_545 ?

_refine_diff_density_max         0.372
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.043



####################################################################### 
# 
# 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_ajr20
_database_code_depnum_ccdc_archive 'CCDC 1950290'
loop_
_audit_author_name
_audit_author_address
'Austin Ryan'
;University of California Irvine
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2020-01-20 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         ?
_chemical_formula_sum            'C42 H102 Er K N3 O12 Si6'
_chemical_formula_weight         1216.16

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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      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                   11.064(3)
_cell_length_b                   27.080(6)
_cell_length_c                   21.797(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.991(3)
_cell_angle_gamma                90
_cell_volume                     6337(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9846
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.86

_exptl_crystal_description       irregular
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             2568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.227
_exptl_absorpt_coefficient_mu    1.553
_shelx_estimated_absorpt_T_min   0.614
_shelx_estimated_absorpt_T_max   0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6642
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
   77198 Corrected reflections written to file ajr20s.hkl 
 Estimated minimum and maximum transmission:  0.6642  0.7458 
 The ratio of these values is more reliable than their absolute values! 
 Additional spherical absorption correction applied with mu*r =  0.2000 
 Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76237
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.222
_diffrn_reflns_theta_max         28.872
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15353
_reflns_number_gt                12133
_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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;           
X-ray Data Collection, Structure Solution and Refinement for ajr20.

A dark blue crystal of approximate dimensions 0.252 x 0.229 x 0.205 mm 
was mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer.  The APEX21 program package was used to determine the 
unit-cell parameters and for data collection (60 sec/frame scan time 
for a sphere of diffraction data).  The raw frame data was processed 
using SAINT2 and SADABS3 to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL4 program.  The diffraction 
symmetry was 2/m and the systematic absences were consistent with the 
monoclinic space group P21/n that was later determined to be correct.

The structure was solved by dual space methods and refined on F2 by 
full-matrix least-squares techniques.  The analytical scattering factors 
for neutral atoms were used throughout the analysis.  Hydrogen atoms were 
included using a riding model. Several atoms were disordered and included 
using multiple components, partial site-occupancy factors and isotropic 
thermal parameters.

Least-squares analysis yielded wR2 = 0.1081 and Goof = 1.091 for 553 variables 
refined against 15353 data (0.74, R1 = 0.0496 for those 12133 data with 
I > 2.0 sigma(I).  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+14.4456P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         15353
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form 
_vrf_PLAT201_ajr20               
; 
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         12 Report 
RESPONSE: Disordered atoms were refined isotropically 
;
# end Validation Reply Form 

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 -0.02891(2) 0.71716(2) 0.51387(2) 0.02689(7) Uani 0.97 1 d . . P A 1
Er2 Er -0.0167(7) 0.7395(3) 0.4883(4) 0.0372(16) Uani 0.03 1 d . . P A 2
Si1 Si 0.13879(11) 0.62126(4) 0.47879(6) 0.0336(3) Uani 1 1 d . . . . .
Si2 Si 0.01908(10) 0.68447(4) 0.36822(5) 0.0282(2) Uani 1 1 d . . . . .
Si3 Si 0.06865(11) 0.76079(5) 0.66301(5) 0.0340(3) Uani 1 1 d . . . . .
Si4 Si 0.23257(10) 0.78790(4) 0.57759(5) 0.0290(2) Uani 1 1 d . . . . .
Si5 Si -0.34062(10) 0.69991(4) 0.46592(5) 0.0278(2) Uani 1 1 d . . . . .
Si6 Si -0.26001(9) 0.80537(4) 0.47566(5) 0.0242(2) Uani 1 1 d . . . . .
N1 N 0.0527(3) 0.67160(11) 0.44755(14) 0.0241(6) Uani 1 1 d . . . . .
N2 N -0.2264(3) 0.74387(11) 0.48054(14) 0.0222(6) Uani 1 1 d . . . . .
N3 N 0.1012(3) 0.76043(11) 0.58998(14) 0.0242(7) Uani 1 1 d . . . . .
C1 C 0.0423(5) 0.56414(16) 0.4755(2) 0.0494(12) Uani 1 1 d . . . . .
H1A H -0.0149 0.5681 0.5032 0.074 Uiso 1 1 calc R U . . .
H1B H 0.0969 0.5358 0.4896 0.074 Uiso 1 1 calc R U . . .
H1C H -0.0057 0.5587 0.4320 0.074 Uiso 1 1 calc R U . . .
C2 C 0.2193(5) 0.63167(19) 0.5640(2) 0.0627(17) Uani 1 1 d . . . . .
H2A H 0.2786 0.6590 0.5672 0.094 Uiso 1 1 calc R U . . .
H2B H 0.2640 0.6016 0.5815 0.094 Uiso 1 1 calc R U . . .
H2C H 0.1574 0.6398 0.5879 0.094 Uiso 1 1 calc R U . . .
C3 C 0.2664(5) 0.60478(19) 0.4389(3) 0.0547(14) Uani 1 1 d . . . . .
H3A H 0.2298 0.5962 0.3946 0.082 Uiso 1 1 calc R U . . .
H3B H 0.3133 0.5765 0.4605 0.082 Uiso 1 1 calc R U . . .
H3C H 0.3225 0.6330 0.4409 0.082 Uiso 1 1 calc R U . . .
C4 C -0.0498(4) 0.63057(17) 0.3177(2) 0.0419(11) Uani 1 1 d . . . . .
H4A H 0.0107 0.6035 0.3239 0.063 Uiso 1 1 calc R U . . .
H4B H -0.0709 0.6405 0.2731 0.063 Uiso 1 1 calc R U . . .
H4C H -0.1253 0.6195 0.3296 0.063 Uiso 1 1 calc R U . . .
C5 C -0.0950(4) 0.73665(18) 0.3484(2) 0.0409(11) Uani 1 1 d . . . . .
H5A H -0.1727 0.7275 0.3596 0.061 Uiso 1 1 calc R U . A 1
H5B H -0.1122 0.7437 0.3031 0.061 Uiso 1 1 calc R U . A 1
H5C H -0.0600 0.7661 0.3723 0.061 Uiso 1 1 calc R U . A 1
C6 C 0.1552(4) 0.70503(18) 0.3372(2) 0.0456(12) Uani 1 1 d . . . . .
H6A H 0.1949 0.7336 0.3616 0.068 Uiso 1 1 calc R U . . .
H6B H 0.1261 0.7142 0.2926 0.068 Uiso 1 1 calc R U . . .
H6C H 0.2155 0.6780 0.3413 0.068 Uiso 1 1 calc R U . . .
C7 C 0.1333(6) 0.70561(19) 0.7115(2) 0.0629(16) Uani 1 1 d . . . . .
H7A H 0.0921 0.6757 0.6913 0.094 Uiso 1 1 calc R U . . .
H7B H 0.1188 0.7089 0.7539 0.094 Uiso 1 1 calc R U . . .
H7C H 0.2230 0.7033 0.7147 0.094 Uiso 1 1 calc R U . . .
C8 C -0.1021(4) 0.76279(19) 0.6570(2) 0.0453(11) Uani 1 1 d . . . . .
H8A H -0.1369 0.7933 0.6358 0.068 Uiso 1 1 calc R U . . .
H8B H -0.1171 0.7618 0.6995 0.068 Uiso 1 1 calc R U . . .
H8C H -0.1422 0.7343 0.6326 0.068 Uiso 1 1 calc R U . . .
C9 C 0.1296(5) 0.81652(19) 0.7124(2) 0.0477(12) Uani 1 1 d . . . . .
H9A H 0.2203 0.8183 0.7188 0.072 Uiso 1 1 calc R U . . .
H9B H 0.1088 0.8139 0.7535 0.072 Uiso 1 1 calc R U . . .
H9C H 0.0915 0.8464 0.6907 0.072 Uiso 1 1 calc R U . . .
C10 C 0.3795(4) 0.76883(17) 0.6360(2) 0.0430(11) Uani 1 1 d . . . . .
H10A H 0.3756 0.7792 0.6785 0.065 Uiso 1 1 calc R U . . .
H10B H 0.4512 0.7845 0.6249 0.065 Uiso 1 1 calc R U . . .
H10C H 0.3883 0.7329 0.6350 0.065 Uiso 1 1 calc R U . . .
C11 C 0.2323(4) 0.85730(15) 0.5796(2) 0.0422(11) Uani 1 1 d . . . . .
H11A H 0.1636 0.8698 0.5459 0.063 Uiso 1 1 calc R U . . .
H11B H 0.3115 0.8697 0.5732 0.063 Uiso 1 1 calc R U . . .
H11C H 0.2216 0.8686 0.6207 0.063 Uiso 1 1 calc R U . . .
C12 C 0.2521(4) 0.77245(17) 0.4968(2) 0.0432(11) Uani 1 1 d . . . . .
H12A H 0.2595 0.7366 0.4930 0.065 Uiso 1 1 calc R U . . .
H12B H 0.3276 0.7884 0.4904 0.065 Uiso 1 1 calc R U . . .
H12C H 0.1796 0.7843 0.4649 0.065 Uiso 1 1 calc R U . . .
C13 C -0.4070(4) 0.68730(17) 0.5360(2) 0.0408(11) Uani 1 1 d . . . . .
H13A H -0.3405 0.6761 0.5716 0.061 Uiso 1 1 calc R U . . .
H13B H -0.4711 0.6616 0.5251 0.061 Uiso 1 1 calc R U . . .
H13C H -0.4441 0.7176 0.5479 0.061 Uiso 1 1 calc R U . . .
C14 C -0.2789(4) 0.63988(17) 0.4437(2) 0.0439(11) Uani 1 1 d . . . . .
H14A H -0.2646 0.6425 0.4012 0.066 Uiso 1 1 calc R U . . .
H14B H -0.3396 0.6136 0.4442 0.066 Uiso 1 1 calc R U . . .
H14C H -0.2003 0.6320 0.4740 0.066 Uiso 1 1 calc R U . . .
C15 C -0.4761(4) 0.7153(2) 0.3985(2) 0.0472(12) Uani 1 1 d . . . . .
H15A H -0.5218 0.7433 0.4102 0.071 Uiso 1 1 calc R U . . .
H15B H -0.5316 0.6867 0.3889 0.071 Uiso 1 1 calc R U . . .
H15C H -0.4457 0.7239 0.3612 0.071 Uiso 1 1 calc R U . . .
C16 C -0.3725(4) 0.82478(16) 0.5240(2) 0.0341(9) Uani 1 1 d . . . . .
H16A H -0.4534 0.8091 0.5070 0.051 Uiso 1 1 calc R U . . .
H16B H -0.3823 0.8608 0.5220 0.051 Uiso 1 1 calc R U . . .
H16C H -0.3400 0.8146 0.5680 0.051 Uiso 1 1 calc R U . . .
C17 C -0.1155(4) 0.84300(15) 0.5040(2) 0.0344(9) Uani 1 1 d . . . . .
H17A H -0.0810 0.8369 0.5492 0.052 Uiso 1 1 calc R U . . .
H17B H -0.1357 0.8781 0.4973 0.052 Uiso 1 1 calc R U . . .
H17C H -0.0540 0.8337 0.4804 0.052 Uiso 1 1 calc R U . . .
C18 C -0.3280(4) 0.82851(17) 0.39321(19) 0.0361(10) Uani 1 1 d . . . . .
H18A H -0.2752 0.8180 0.3654 0.054 Uiso 1 1 calc R U . . .
H18B H -0.3323 0.8647 0.3936 0.054 Uiso 1 1 calc R U . . .
H18C H -0.4120 0.8150 0.3776 0.054 Uiso 1 1 calc R U . . .
K1 K 0.73538(11) 0.52992(3) 0.75841(5) 0.0475(3) Uani 1 1 d . . . . .
O1 O 0.7931(7) 0.5488(3) 0.9157(4) 0.047(2) Uiso 0.5 1 d . . P B 2
O2 O 0.7828(6) 0.5545(2) 0.8944(3) 0.0321(16) Uiso 0.5 1 d . . P B 1
O3 O 0.6203(6) 0.4929(3) 0.9612(4) 0.0483(16) Uiso 0.5 1 d . . P B 1
O4 O 0.4693(7) 0.5795(3) 0.7700(3) 0.0287(17) Uiso 0.4 1 d . . P B 1
O5 O 0.6060(6) 0.4860(2) 0.9218(3) 0.0393(14) Uiso 0.5 1 d . . P B 2
O6 O 0.3908(6) 0.5355(2) 0.8720(3) 0.0380(14) Uiso 0.5 1 d . . P B 1
O7 O 0.3732(5) 0.5222(2) 0.8362(3) 0.0348(13) Uiso 0.5 1 d . . P B 2
O8 O 0.4704(5) 0.6006(2) 0.7748(3) 0.0378(13) Uiso 0.6 1 d . . P B 2
O9 O 0.6491(3) 0.62492(11) 0.70994(14) 0.0359(7) Uiso 1 1 d . . . . .
O10 O 0.8532(5) 0.62177(19) 0.8128(3) 0.0354(13) Uiso 0.6 1 d . . P B 1
O11 O 0.8215(8) 0.6237(3) 0.8317(4) 0.0343(18) Uiso 0.4 1 d . . P B 2
O12 O 0.9869(3) 0.50410(13) 0.82714(16) 0.0518(9) Uiso 1 1 d . . . . .
O13 O 0.8294(3) 0.42485(14) 0.78820(17) 0.0563(9) Uiso 1 1 d . . . . .
O14 O 0.5612(6) 0.4462(2) 0.7743(3) 0.0451(15) Uiso 0.5 1 d . . P B 2
O15 O 0.5873(7) 0.4324(3) 0.7429(3) 0.0480(17) Uiso 0.5 1 d . . P B 1
O16 O 0.4906(8) 0.4989(3) 0.6622(4) 0.048(2) Uiso 0.5 1 d . . P B 1
O17 O 0.5278(7) 0.5138(3) 0.6623(3) 0.0423(18) Uiso 0.5 1 d . . P B 2
O18 O 0.6999(8) 0.5271(3) 0.6186(3) 0.0382(17) Uiso 0.5 1 d . . P B 1
O19 O 0.7507(8) 0.5282(3) 0.6217(4) 0.0458(19) Uiso 0.5 1 d . . P B 2
O20 O 0.9269(8) 0.5524(3) 0.7041(4) 0.046(2) Uiso 0.5 1 d . . P B 1
O21 O 0.9673(10) 0.5526(3) 0.7133(4) 0.049(2) Uiso 0.5 1 d . . P B 2
C19 C 0.8196(5) 0.5123(2) 0.9469(3) 0.0611(14) Uiso 1 1 d . . . . .
H19A H 0.8983 0.4966 0.9432 0.073 Uiso 0.5 1 calc R U P B 1
H19B H 0.8346 0.5277 0.9893 0.073 Uiso 0.5 1 calc R U P B 1
H19C H 0.8152 0.5189 0.9910 0.073 Uiso 0.5 1 calc R U P B 2
H19D H 0.9056 0.5019 0.9473 0.073 Uiso 0.5 1 calc R U P B 2
C20 C 0.7228(11) 0.4737(5) 0.9417(6) 0.051(3) Uiso 0.5 1 d . . P B 1
H20A H 0.6959 0.4622 0.8974 0.061 Uiso 0.5 1 calc R U P B 1
H20B H 0.7574 0.4451 0.9685 0.061 Uiso 0.5 1 calc R U P B 1
C21 C 0.7276(9) 0.4716(4) 0.9183(5) 0.037(2) Uiso 0.5 1 d . . P B 2
H21A H 0.7295 0.4660 0.8737 0.044 Uiso 0.5 1 calc R U P B 2
H21B H 0.7510 0.4404 0.9418 0.044 Uiso 0.5 1 calc R U P B 2
C22 C 0.5039(10) 0.4692(4) 0.9363(5) 0.057(3) Uiso 0.5 1 d . . P B 1
H22A H 0.4908 0.4430 0.9658 0.068 Uiso 0.5 1 calc R U P B 1
H22B H 0.5044 0.4535 0.8953 0.068 Uiso 0.5 1 calc R U P B 1
C23 C 0.5109(8) 0.4557(3) 0.8857(4) 0.039(2) Uiso 0.5 1 d . . P B 2
H23A H 0.5096 0.4237 0.9073 0.046 Uiso 0.5 1 calc R U P B 2
H23B H 0.5276 0.4493 0.8438 0.046 Uiso 0.5 1 calc R U P B 2
C24 C 0.4007(10) 0.5059(4) 0.9271(5) 0.050(2) Uiso 0.5 1 d . . P B 1
H24A H 0.3211 0.4882 0.9239 0.060 Uiso 0.5 1 calc R U P B 1
H24B H 0.4146 0.5277 0.9647 0.060 Uiso 0.5 1 calc R U P B 1
C25 C 0.3885(9) 0.4807(4) 0.8775(5) 0.043(2) Uiso 0.5 1 d . . P B 2
H25A H 0.3216 0.4565 0.8607 0.051 Uiso 0.5 1 calc R U P B 2
H25B H 0.3791 0.4916 0.9194 0.051 Uiso 0.5 1 calc R U P B 2
C26 C 0.4791(10) 0.5736(4) 0.8802(5) 0.039(2) Uiso 0.5 1 d . . P B 1
H26A H 0.5633 0.5594 0.8849 0.046 Uiso 0.5 1 calc R U P B 1
H26B H 0.4785 0.5922 0.9192 0.046 Uiso 0.5 1 calc R U P B 1
C27 C 0.4253(10) 0.5671(4) 0.8668(5) 0.038(2) Uiso 0.5 1 d . . P B 2
H27A H 0.5163 0.5634 0.8838 0.046 Uiso 0.5 1 calc R U P B 2
H27B H 0.3872 0.5748 0.9024 0.046 Uiso 0.5 1 calc R U P B 2
C28 C 0.4505(11) 0.6075(4) 0.8250(5) 0.042(2) Uiso 0.5 1 d . . P B 1
H28A H 0.3633 0.6192 0.8171 0.050 Uiso 0.5 1 calc R U P B 1
H28B H 0.5065 0.6366 0.8330 0.050 Uiso 0.5 1 calc R U P B 1
C29 C 0.3991(10) 0.6076(3) 0.8190(4) 0.033(2) Uiso 0.5 1 d . . P B 2
H29A H 0.3094 0.6077 0.7973 0.040 Uiso 0.5 1 calc R U P B 2
H29B H 0.4197 0.6399 0.8402 0.040 Uiso 0.5 1 calc R U P B 2
C30 C 0.4500(7) 0.6409(3) 0.7303(4) 0.0414(17) Uiso 0.6 1 d . . P B 2
H30A H 0.3750 0.6340 0.6961 0.050 Uiso 0.6 1 calc R U P B 2
H30B H 0.4347 0.6715 0.7521 0.050 Uiso 0.6 1 calc R U P B 2
C31 C 0.4372(9) 0.6062(4) 0.7126(5) 0.028(2) Uiso 0.4 1 d . . P B 1
H31A H 0.3748 0.6309 0.7182 0.034 Uiso 0.4 1 calc R U P B 1
H31B H 0.3922 0.5825 0.6805 0.034 Uiso 0.4 1 calc R U P B 1
C32 C 0.5307(10) 0.6464(4) 0.7096(6) 0.034(2) Uiso 0.4 1 d . . P B 2
H32B H 0.5537 0.6811 0.7213 0.041 Uiso 0.4 1 calc R U P B 2
H32A H 0.4904 0.6476 0.6638 0.041 Uiso 0.4 1 calc R U P B 2
C33 C 0.5210(7) 0.6322(3) 0.6830(4) 0.0376(17) Uiso 0.6 1 d . . P B 1
H33A H 0.5031 0.6222 0.6380 0.045 Uiso 0.6 1 calc R U P B 1
H33B H 0.5030 0.6680 0.6840 0.045 Uiso 0.6 1 calc R U P B 1
C34 C 0.7116(8) 0.6698(3) 0.7332(4) 0.0380(17) Uiso 0.6 1 d . . P B 2
H34A H 0.7672 0.6791 0.7057 0.046 Uiso 0.6 1 calc R U P B 2
H34B H 0.6488 0.6963 0.7300 0.046 Uiso 0.6 1 calc R U P B 2
C35 C 0.7529(11) 0.6553(5) 0.7278(6) 0.038(3) Uiso 0.4 1 d . . P B 1
H35A H 0.7813 0.6575 0.6881 0.046 Uiso 0.4 1 calc R U P B 1
H35B H 0.7145 0.6878 0.7317 0.046 Uiso 0.4 1 calc R U P B 1
C36 C 0.7820(11) 0.6673(4) 0.7956(5) 0.041(3) Uiso 0.4 1 d . . P B 2
H36A H 0.7354 0.6869 0.8206 0.050 Uiso 0.4 1 calc R U P B 2
H36B H 0.8592 0.6861 0.7964 0.050 Uiso 0.4 1 calc R U P B 2
C37 C 0.8424(7) 0.6579(3) 0.7645(4) 0.0418(18) Uiso 0.6 1 d . . P B 1
H37A H 0.8492 0.6911 0.7839 0.050 Uiso 0.6 1 calc R U P B 1
H37B H 0.9125 0.6539 0.7440 0.050 Uiso 0.6 1 calc R U P B 1
C38 C 0.8068(9) 0.6373(3) 0.8639(5) 0.0340(19) Uiso 0.5 1 d . . P B 1
H38A H 0.7149 0.6397 0.8510 0.041 Uiso 0.5 1 calc R U P B 1
H38B H 0.8408 0.6702 0.8785 0.041 Uiso 0.5 1 calc R U P B 1
C39 C 0.8357(10) 0.6308(4) 0.8940(6) 0.048(2) Uiso 0.5 1 d . . P B 2
H39A H 0.7545 0.6400 0.9024 0.058 Uiso 0.5 1 calc R U P B 2
H39B H 0.8944 0.6584 0.9082 0.058 Uiso 0.5 1 calc R U P B 2
C40 C 0.8449(9) 0.6007(4) 0.9152(5) 0.035(2) Uiso 0.5 1 d . . P B 1
H40A H 0.9363 0.5960 0.9253 0.043 Uiso 0.5 1 calc R U P B 1
H40B H 0.8215 0.6124 0.9538 0.043 Uiso 0.5 1 calc R U P B 1
C41 C 0.8835(10) 0.5859(4) 0.9303(5) 0.045(2) Uiso 0.5 1 d . . P B 2
H41A H 0.9610 0.5748 0.9193 0.053 Uiso 0.5 1 calc R U P B 2
H41B H 0.9030 0.5931 0.9761 0.053 Uiso 0.5 1 calc R U P B 2
C42 C 1.0332(5) 0.4561(2) 0.8195(3) 0.0601(14) Uiso 1 1 d . . . . .
H42A H 1.1159 0.4515 0.8489 0.072 Uiso 1 1 calc R U . . .
H42B H 1.0426 0.4519 0.7757 0.072 Uiso 1 1 calc R U . . .
C43 C 0.9447(5) 0.4193(2) 0.8327(3) 0.0627(15) Uiso 1 1 d . . . . .
H43A H 0.9776 0.3855 0.8298 0.075 Uiso 1 1 calc R U . . .
H43B H 0.9335 0.4241 0.8760 0.075 Uiso 1 1 calc R U . . .
C44 C 0.7642(10) 0.3838(4) 0.7933(5) 0.036(2) Uiso 0.5 1 d . . P B 1
H44A H 0.7400 0.3831 0.8342 0.043 Uiso 0.5 1 calc R U P B 1
H44B H 0.8131 0.3538 0.7898 0.043 Uiso 0.5 1 calc R U P B 1
C45 C 0.7203(12) 0.3898(5) 0.7873(6) 0.054(3) Uiso 0.5 1 d . . P B 2
H45A H 0.7429 0.3568 0.7741 0.065 Uiso 0.5 1 calc R U P B 2
H45B H 0.7104 0.3867 0.8310 0.065 Uiso 0.5 1 calc R U P B 2
C46 C 0.6518(10) 0.3875(4) 0.7390(5) 0.044(2) Uiso 0.5 1 d . . P B 1
H46A H 0.6778 0.3865 0.6986 0.053 Uiso 0.5 1 calc R U P B 1
H46B H 0.5959 0.3591 0.7398 0.053 Uiso 0.5 1 calc R U P B 1
C47 C 0.6058(11) 0.4028(5) 0.7485(5) 0.051(3) Uiso 0.5 1 d . . P B 2
H47A H 0.5458 0.3754 0.7463 0.061 Uiso 0.5 1 calc R U P B 2
H47B H 0.6147 0.4097 0.7052 0.061 Uiso 0.5 1 calc R U P B 2
C48 C 0.4705(11) 0.4350(4) 0.6992(6) 0.059(3) Uiso 0.5 1 d . . P B 1
H48A H 0.4829 0.4158 0.6626 0.071 Uiso 0.5 1 calc R U P B 1
H48B H 0.4160 0.4143 0.7186 0.071 Uiso 0.5 1 calc R U P B 1
C49 C 0.4372(9) 0.4580(4) 0.7471(5) 0.049(2) Uiso 0.5 1 d . . P B 2
H49A H 0.4018 0.4775 0.7769 0.059 Uiso 0.5 1 calc R U P B 2
H49B H 0.3873 0.4275 0.7360 0.059 Uiso 0.5 1 calc R U P B 2
C50 C 0.4101(12) 0.4651(5) 0.6776(6) 0.062(3) Uiso 0.5 1 d . . P B 1
H50A H 0.3654 0.4793 0.7076 0.075 Uiso 0.5 1 calc R U P B 1
H50B H 0.3485 0.4537 0.6393 0.075 Uiso 0.5 1 calc R U P B 1
C51 C 0.4360(12) 0.4875(5) 0.6889(6) 0.054(3) Uiso 0.5 1 d . . P B 2
H51A H 0.3961 0.4648 0.6543 0.065 Uiso 0.5 1 calc R U P B 2
H51B H 0.3727 0.5132 0.6895 0.065 Uiso 0.5 1 calc R U P B 2
C52 C 0.4883(12) 0.5001(5) 0.5989(6) 0.052(3) Uiso 0.5 1 d . . P B 1
H52A H 0.4026 0.5076 0.5745 0.062 Uiso 0.5 1 calc R U P B 1
H52B H 0.5107 0.4670 0.5857 0.062 Uiso 0.5 1 calc R U P B 1
C53 C 0.5351(12) 0.5030(5) 0.6007(6) 0.051(3) Uiso 0.5 1 d . . P B 2
H53A H 0.4522 0.5071 0.5712 0.061 Uiso 0.5 1 calc R U P B 2
H53B H 0.5618 0.4683 0.5981 0.061 Uiso 0.5 1 calc R U P B 2
C54 C 0.5750(11) 0.5373(4) 0.5836(5) 0.048(3) Uiso 0.5 1 d . . P B 1
H54A H 0.5708 0.5364 0.5378 0.057 Uiso 0.5 1 calc R U P B 1
H54B H 0.5503 0.5707 0.5944 0.057 Uiso 0.5 1 calc R U P B 1
C55 C 0.6248(11) 0.5363(4) 0.5829(5) 0.045(3) Uiso 0.5 1 d . . P B 2
H55A H 0.6241 0.5311 0.5379 0.054 Uiso 0.5 1 calc R U P B 2
H55B H 0.5999 0.5709 0.5879 0.054 Uiso 0.5 1 calc R U P B 2
C56 C 0.7858(12) 0.5615(5) 0.6023(6) 0.055(3) Uiso 0.5 1 d . . P B 1
H56A H 0.7654 0.5954 0.6136 0.066 Uiso 0.5 1 calc R U P B 1
H56B H 0.7782 0.5605 0.5561 0.066 Uiso 0.5 1 calc R U P B 1
C57 C 0.8358(14) 0.5607(5) 0.6102(7) 0.059(3) Uiso 0.5 1 d . . P B 2
H57A H 0.8134 0.5945 0.6208 0.070 Uiso 0.5 1 calc R U P B 2
H57B H 0.8348 0.5599 0.5647 0.070 Uiso 0.5 1 calc R U P B 2
C58 C 0.9169(13) 0.5491(5) 0.6366(6) 0.050(3) Uiso 0.5 1 d . . P B 1
H58A H 0.9380 0.5152 0.6254 0.060 Uiso 0.5 1 calc R U P B 1
H58B H 0.9757 0.5724 0.6243 0.060 Uiso 0.5 1 calc R U P B 1
C59 C 0.9654(14) 0.5482(6) 0.6489(7) 0.068(4) Uiso 0.5 1 d . . P B 2
H59A H 0.9875 0.5141 0.6395 0.082 Uiso 0.5 1 calc R U P B 2
H59B H 1.0269 0.5711 0.6380 0.082 Uiso 0.5 1 calc R U P B 2
C60 C 1.0600(13) 0.5459(5) 0.7380(6) 0.044(3) Uiso 0.5 1 d . . P B 1
H60A H 1.0932 0.5149 0.7242 0.052 Uiso 0.5 1 calc R U P B 1
H60B H 1.1103 0.5738 0.7286 0.052 Uiso 0.5 1 calc R U P B 1
C61 C 1.0808(17) 0.5444(7) 0.7577(9) 0.085(6) Uiso 0.5 1 d . . P B 2
H61A H 1.1380 0.5722 0.7558 0.102 Uiso 0.5 1 calc R U P B 2
H61B H 1.1193 0.5139 0.7462 0.102 Uiso 0.5 1 calc R U P B 2
C62 C 1.0667(12) 0.5439(5) 0.8060(7) 0.042(3) Uiso 0.5 1 d . . P B 1
H62A H 1.0414 0.5765 0.8193 0.050 Uiso 0.5 1 calc R U P B 1
H62B H 1.1547 0.5385 0.8287 0.050 Uiso 0.5 1 calc R U P B 1
C63 C 1.0662(15) 0.5397(6) 0.8227(7) 0.062(5) Uiso 0.5 1 d . . P B 2
H63A H 1.1482 0.5325 0.8515 0.074 Uiso 0.5 1 calc R U P B 2
H63B H 1.0358 0.5714 0.8361 0.074 Uiso 0.5 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
Er1 N3 2.246(3) . ?
Er1 N1 2.249(3) . ?
Er1 N2 2.249(3) . ?
Er1 Si3 3.3812(13) . ?
Er1 Si1 3.3850(12) . ?
Er1 Si5 3.3856(13) . ?
Er2 N1 2.256(8) . ?
Er2 N2 2.289(8) . ?
Er2 N3 2.354(8) . ?
Er2 C5 2.961(9) . ?
Er2 Si2 3.119(8) . ?
Er2 Si6 3.185(7) . ?
Er2 Si4 3.243(8) . ?
Si1 N1 1.708(3) . ?
Si1 C1 1.871(5) . ?
Si1 C2 1.877(5) . ?
Si1 C3 1.882(5) . ?
Si2 N1 1.714(3) . ?
Si2 C5 1.875(4) . ?
Si2 C4 1.876(4) . ?
Si2 C6 1.877(5) . ?
Si3 N3 1.715(3) . ?
Si3 C8 1.863(5) . ?
Si3 C7 1.870(5) . ?
Si3 C9 1.882(5) . ?
Si4 N3 1.711(3) . ?
Si4 C12 1.872(5) . ?
Si4 C10 1.878(4) . ?
Si4 C11 1.880(4) . ?
Si5 N2 1.709(3) . ?
Si5 C14 1.872(5) . ?
Si5 C15 1.875(5) . ?
Si5 C13 1.880(4) . ?
Si6 N2 1.704(3) . ?
Si6 C17 1.871(4) . ?
Si6 C18 1.880(4) . ?
Si6 C16 1.889(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
K1 O20 2.733(9) . ?
K1 O17 2.744(8) . ?
K1 O9 2.856(3) . ?
K1 O12 2.909(4) . ?
K1 O10 2.923(5) . ?
K1 O2 2.958(7) . ?
K1 O18 2.979(7) . ?
K1 O21 3.025(10) . ?
K1 O19 3.025(8) . ?
K1 O11 3.029(9) . ?
K1 O13 3.045(4) . ?
K1 O14 3.049(7) . ?
O1 C19 1.196(9) . ?
O1 C41 1.398(13) . ?
O2 C40 1.446(12) . ?
O2 C19 1.599(9) . ?
O3 C20 1.404(13) . ?
O3 C22 1.424(13) . ?
O4 C31 1.414(12) . ?
O4 C28 1.476(13) . ?
O5 C23 1.414(11) . ?
O5 C21 1.421(12) . ?
O6 C26 1.403(12) . ?
O6 C24 1.427(11) . ?
O7 C25 1.425(11) . ?
O7 C27 1.439(12) . ?
O8 C29 1.398(11) . ?
O8 C30 1.440(9) . ?
O9 C35 1.389(12) . ?
O9 C33 1.411(8) . ?
O9 C34 1.430(8) . ?
O9 C32 1.432(11) . ?
O10 C38 1.398(11) . ?
O10 C37 1.421(9) . ?
O11 C39 1.343(14) . ?
O11 C36 1.428(14) . ?
O12 C63 1.323(16) . ?
O12 C42 1.423(6) . ?
O12 C62 1.533(14) . ?
O13 C44 1.344(10) . ?
O13 C43 1.412(6) . ?
O13 C45 1.532(13) . ?
O14 C49 1.393(11) . ?
O14 C47 1.441(14) . ?
O15 C48 1.410(13) . ?
O15 C46 1.422(12) . ?
O16 C50 1.374(15) . ?
O16 C52 1.375(14) . ?
O17 C53 1.395(13) . ?
O17 C51 1.469(14) . ?
O18 C54 1.434(13) . ?
O18 C56 1.436(15) . ?
O19 C57 1.356(15) . ?
O19 C55 1.461(14) . ?
O20 C58 1.453(14) . ?
O20 C60 1.490(16) . ?
O21 C59 1.404(16) . ?
O21 C61 1.405(19) . ?
C19 C20 1.483(13) . ?
C19 C21 1.528(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.491(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C25 1.485(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C28 1.485(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C29 1.493(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C32 1.104(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C33 1.437(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32A 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.395(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C37 1.115(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C40 1.479(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C41 1.477(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.473(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C46 1.499(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C47 1.388(17) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C50 1.085(15) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C51 1.497(15) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C54 1.483(17) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C55 1.462(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C58 1.500(17) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C59 1.515(19) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C62 1.466(19) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C63 1.47(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Er1 N1 118.42(11) . . ?
N3 Er1 N2 118.03(11) . . ?
N1 Er1 N2 118.58(11) . . ?
N3 Er1 Si3 26.97(8) . . ?
N1 Er1 Si3 136.49(8) . . ?
N2 Er1 Si3 104.92(8) . . ?
N3 Er1 Si1 106.19(8) . . ?
N1 Er1 Si1 26.72(8) . . ?
N2 Er1 Si1 135.77(8) . . ?
Si3 Er1 Si1 114.85(3) . . ?
N3 Er1 Si5 136.32(8) . . ?
N1 Er1 Si5 105.26(8) . . ?
N2 Er1 Si5 26.74(8) . . ?
Si3 Er1 Si5 114.18(3) . . ?
Si1 Er1 Si5 113.42(3) . . ?
N1 Er2 N2 116.6(4) . . ?
N1 Er2 N3 113.8(3) . . ?
N2 Er2 N3 112.2(3) . . ?
N1 Er2 C5 67.4(2) . . ?
N2 Er2 C5 83.5(2) . . ?
N3 Er2 C5 159.0(4) . . ?
N1 Er2 Si2 32.42(13) . . ?
N2 Er2 Si2 107.2(3) . . ?
N3 Er2 Si2 138.7(3) . . ?
C5 Er2 Si2 35.79(12) . . ?
N1 Er2 Si6 141.6(3) . . ?
N2 Er2 Si6 31.14(13) . . ?
N3 Er2 Si6 102.2(3) . . ?
C5 Er2 Si6 84.0(2) . . ?
Si2 Er2 Si6 118.1(2) . . ?
N1 Er2 Si4 104.2(3) . . ?
N2 Er2 Si4 136.3(3) . . ?
N3 Er2 Si4 30.69(13) . . ?
C5 Er2 Si4 128.6(3) . . ?
Si2 Er2 Si4 115.8(2) . . ?
Si6 Er2 Si4 113.8(2) . . ?
N1 Si1 C1 112.7(2) . . ?
N1 Si1 C2 111.12(19) . . ?
C1 Si1 C2 107.0(3) . . ?
N1 Si1 C3 114.4(2) . . ?
C1 Si1 C3 105.7(2) . . ?
C2 Si1 C3 105.2(3) . . ?
N1 Si1 Er1 36.31(11) . . ?
C1 Si1 Er1 107.71(16) . . ?
C2 Si1 Er1 79.41(16) . . ?
C3 Si1 Er1 143.10(17) . . ?
N1 Si2 C5 110.79(17) . . ?
N1 Si2 C4 113.12(19) . . ?
C5 Si2 C4 107.2(2) . . ?
N1 Si2 C6 115.2(2) . . ?
C5 Si2 C6 104.4(2) . . ?
C4 Si2 C6 105.5(2) . . ?
N1 Si2 Er2 44.88(18) . . ?
C5 Si2 Er2 67.5(2) . . ?
C4 Si2 Er2 138.5(2) . . ?
C6 Si2 Er2 115.8(2) . . ?
N3 Si3 C8 111.85(18) . . ?
N3 Si3 C7 112.5(2) . . ?
C8 Si3 C7 107.8(3) . . ?
N3 Si3 C9 114.1(2) . . ?
C8 Si3 C9 103.5(2) . . ?
C7 Si3 C9 106.4(2) . . ?
N3 Si3 Er1 36.43(10) . . ?
C8 Si3 Er1 81.96(15) . . ?
C7 Si3 Er1 104.71(17) . . ?
C9 Si3 Er1 144.83(17) . . ?
N3 Si4 C12 110.30(18) . . ?
N3 Si4 C10 113.7(2) . . ?
C12 Si4 C10 107.3(2) . . ?
N3 Si4 C11 115.13(18) . . ?
C12 Si4 C11 104.3(2) . . ?
C10 Si4 C11 105.4(2) . . ?
N3 Si4 Er2 44.57(19) . . ?
C12 Si4 Er2 67.7(2) . . ?
C10 Si4 Er2 140.1(2) . . ?
C11 Si4 Er2 114.3(2) . . ?
N2 Si5 C14 110.73(18) . . ?
N2 Si5 C15 114.0(2) . . ?
C14 Si5 C15 105.2(2) . . ?
N2 Si5 C13 113.05(18) . . ?
C14 Si5 C13 106.9(2) . . ?
C15 Si5 C13 106.4(2) . . ?
N2 Si5 Er1 36.32(10) . . ?
C14 Si5 Er1 77.98(14) . . ?
C15 Si5 Er1 140.64(16) . . ?
C13 Si5 Er1 110.08(15) . . ?
N2 Si6 C17 110.83(17) . . ?
N2 Si6 C18 114.59(18) . . ?
C17 Si6 C18 104.3(2) . . ?
N2 Si6 C16 113.59(18) . . ?
C17 Si6 C16 106.9(2) . . ?
C18 Si6 C16 105.96(19) . . ?
N2 Si6 Er2 43.98(19) . . ?
C17 Si6 Er2 68.9(2) . . ?
C18 Si6 Er2 113.8(2) . . ?
C16 Si6 Er2 139.9(2) . . ?
Si1 N1 Si2 121.91(18) . . ?
Si1 N1 Er1 116.97(16) . . ?
Si2 N1 Er1 120.93(16) . . ?
Si1 N1 Er2 134.7(3) . . ?
Si2 N1 Er2 102.7(3) . . ?
Si6 N2 Si5 121.94(18) . . ?
Si6 N2 Er1 120.97(15) . . ?
Si5 N2 Er1 116.93(16) . . ?
Si6 N2 Er2 104.9(3) . . ?
Si5 N2 Er2 132.0(3) . . ?
Si4 N3 Si3 121.40(18) . . ?
Si4 N3 Er1 121.83(17) . . ?
Si3 N3 Er1 116.60(16) . . ?
Si4 N3 Er2 104.7(3) . . ?
Si3 N3 Er2 133.1(3) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 Er2 76.7(2) . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si5 C13 H13A 109.5 . . ?
Si5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O20 K1 O9 82.20(19) . . ?
O17 K1 O9 73.62(17) . . ?
O20 K1 O12 62.0(2) . . ?
O17 K1 O12 151.02(17) . . ?
O9 K1 O12 126.83(10) . . ?
O20 K1 O10 70.7(2) . . ?
O9 K1 O10 57.32(12) . . ?
O12 K1 O10 73.63(13) . . ?
O20 K1 O2 114.5(2) . . ?
O9 K1 O2 97.49(15) . . ?
O12 K1 O2 67.80(15) . . ?
O10 K1 O2 56.52(18) . . ?
O20 K1 O18 59.1(2) . . ?
O9 K1 O18 72.26(15) . . ?
O12 K1 O18 113.18(17) . . ?
O10 K1 O18 111.89(18) . . ?
O2 K1 O18 168.15(19) . . ?
O17 K1 O21 113.8(2) . . ?
O9 K1 O21 86.00(19) . . ?
O12 K1 O21 55.6(2) . . ?
O17 K1 O19 58.7(2) . . ?
O9 K1 O19 75.10(16) . . ?
O12 K1 O19 103.25(17) . . ?
O21 K1 O19 55.2(2) . . ?
O17 K1 O11 129.4(2) . . ?
O9 K1 O11 58.28(16) . . ?
O12 K1 O11 77.88(17) . . ?
O21 K1 O11 79.5(3) . . ?
O19 K1 O11 116.6(2) . . ?
O20 K1 O13 92.3(2) . . ?
O17 K1 O13 101.17(17) . . ?
O9 K1 O13 170.70(10) . . ?
O12 K1 O13 55.29(10) . . ?
O10 K1 O13 127.77(13) . . ?
O2 K1 O13 91.60(15) . . ?
O18 K1 O13 98.49(15) . . ?
O21 K1 O13 89.22(19) . . ?
O19 K1 O13 95.62(16) . . ?
O11 K1 O13 128.56(17) . . ?
O17 K1 O14 62.2(2) . . ?
O9 K1 O14 123.23(15) . . ?
O12 K1 O14 108.36(15) . . ?
O21 K1 O14 142.9(2) . . ?
O19 K1 O14 106.7(2) . . ?
O11 K1 O14 133.7(2) . . ?
O13 K1 O14 58.25(15) . . ?
C19 O1 C41 113.6(9) . . ?
C19 O1 K1 114.5(6) . . ?
C41 O1 K1 106.8(6) . . ?
C40 O2 C19 111.9(7) . . ?
C40 O2 K1 117.7(6) . . ?
C19 O2 K1 120.7(4) . . ?
C20 O3 C22 116.0(8) . . ?
C31 O4 C28 113.7(8) . . ?
C31 O4 K1 100.3(5) . . ?
C28 O4 K1 125.1(6) . . ?
C23 O5 C21 113.4(7) . . ?
C26 O6 C24 113.4(7) . . ?
C25 O7 C27 113.6(7) . . ?
C29 O8 C30 109.8(6) . . ?
C35 O9 C33 135.4(7) . . ?
C34 O9 C32 91.2(6) . . ?
C35 O9 K1 104.5(5) . . ?
C33 O9 K1 119.5(4) . . ?
C34 O9 K1 123.0(4) . . ?
C32 O9 K1 126.3(5) . . ?
C38 O10 C37 113.7(6) . . ?
C38 O10 K1 111.4(5) . . ?
C37 O10 K1 109.6(4) . . ?
C39 O11 C36 112.6(10) . . ?
C39 O11 K1 126.7(7) . . ?
C36 O11 K1 112.8(6) . . ?
C63 O12 C42 113.2(8) . . ?
C42 O12 C62 110.9(6) . . ?
C63 O12 K1 110.9(8) . . ?
C42 O12 K1 119.1(3) . . ?
C62 O12 K1 103.0(5) . . ?
C44 O13 C43 105.6(6) . . ?
C43 O13 C45 121.4(6) . . ?
C44 O13 K1 128.9(5) . . ?
C43 O13 K1 116.9(3) . . ?
C45 O13 K1 110.4(5) . . ?
C49 O14 C47 114.5(8) . . ?
C49 O14 K1 111.5(5) . . ?
C47 O14 K1 106.1(6) . . ?
C48 O15 C46 113.3(8) . . ?
C48 O15 K1 114.0(6) . . ?
C46 O15 K1 118.5(6) . . ?
C50 O16 C52 113.8(10) . . ?
C50 O16 K1 121.7(7) . . ?
C52 O16 K1 118.2(7) . . ?
C53 O17 C51 119.0(9) . . ?
C53 O17 K1 122.4(7) . . ?
C51 O17 K1 107.8(6) . . ?
C54 O18 C56 110.7(9) . . ?
C54 O18 K1 114.2(6) . . ?
C56 O18 K1 107.8(6) . . ?
C57 O19 C55 113.7(10) . . ?
C57 O19 K1 112.3(7) . . ?
C55 O19 K1 107.2(6) . . ?
C58 O20 C60 108.6(9) . . ?
C58 O20 K1 123.2(7) . . ?
C60 O20 K1 122.4(6) . . ?
C59 O21 C61 118.0(13) . . ?
C59 O21 K1 119.9(8) . . ?
C61 O21 K1 115.5(10) . . ?
O1 C19 C21 108.5(7) . . ?
C20 C19 O2 113.3(7) . . ?
C20 C19 H19A 108.9 . . ?
O2 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
O2 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
O1 C19 H19C 110.0 . . ?
C21 C19 H19C 110.0 . . ?
O1 C19 H19D 110.0 . . ?
C21 C19 H19D 110.0 . . ?
H19C C19 H19D 108.4 . . ?
O3 C20 C19 109.6(9) . . ?
O3 C20 H20A 109.8 . . ?
C19 C20 H20A 109.8 . . ?
O3 C20 H20B 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
O5 C21 C19 109.0(7) . . ?
O5 C21 H21A 109.9 . . ?
C19 C21 H21A 109.9 . . ?
O5 C21 H21B 109.9 . . ?
C19 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
O3 C22 C24 110.0(9) . . ?
O3 C22 H22A 109.7 . . ?
C24 C22 H22A 109.7 . . ?
O3 C22 H22B 109.7 . . ?
C24 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
O5 C23 C25 109.7(7) . . ?
O5 C23 H23A 109.7 . . ?
C25 C23 H23A 109.7 . . ?
O5 C23 H23B 109.7 . . ?
C25 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
O6 C24 C22 112.8(8) . . ?
O6 C24 H24A 109.0 . . ?
C22 C24 H24A 109.0 . . ?
O6 C24 H24B 109.0 . . ?
C22 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
O7 C25 C23 113.6(8) . . ?
O7 C25 H25A 108.8 . . ?
C23 C25 H25A 108.8 . . ?
O7 C25 H25B 108.8 . . ?
C23 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
O6 C26 C28 110.3(9) . . ?
O6 C26 H26A 109.6 . . ?
C28 C26 H26A 109.6 . . ?
O6 C26 H26B 109.6 . . ?
C28 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
O7 C27 C29 108.0(8) . . ?
O7 C27 H27A 110.1 . . ?
C29 C27 H27A 110.1 . . ?
O7 C27 H27B 110.1 . . ?
C29 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
O4 C28 C26 107.2(8) . . ?
O4 C28 H28A 110.3 . . ?
C26 C28 H28A 110.3 . . ?
O4 C28 H28B 110.3 . . ?
C26 C28 H28B 110.3 . . ?
H28A C28 H28B 108.5 . . ?
O8 C29 C27 109.6(8) . . ?
O8 C29 H29A 109.8 . . ?
C27 C29 H29A 109.8 . . ?
O8 C29 H29B 109.8 . . ?
C27 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C32 C30 O8 111.6(9) . . ?
C32 C30 H30A 109.3 . . ?
O8 C30 H30A 109.3 . . ?
C32 C30 H30B 109.3 . . ?
O8 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
O4 C31 C33 126.7(8) . . ?
O4 C31 H31A 105.6 . . ?
C33 C31 H31A 105.6 . . ?
O4 C31 H31B 105.6 . . ?
C33 C31 H31B 105.6 . . ?
H31A C31 H31B 106.1 . . ?
C30 C32 O9 140.5(11) . . ?
C30 C32 H32B 101.9 . . ?
O9 C32 H32B 101.9 . . ?
C30 C32 H32A 101.9 . . ?
O9 C32 H32A 101.9 . . ?
H32B C32 H32A 104.7 . . ?
O9 C33 C31 115.8(7) . . ?
O9 C33 H33A 108.3 . . ?
C31 C33 H33A 108.3 . . ?
O9 C33 H33B 108.3 . . ?
C31 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C36 C34 O9 114.4(7) . . ?
C36 C34 H34A 108.7 . . ?
O9 C34 H34A 108.7 . . ?
C36 C34 H34B 108.7 . . ?
O9 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C37 C35 O9 140.2(11) . . ?
C37 C35 K1 90.2(8) . . ?
O9 C35 K1 52.7(4) . . ?
C37 C35 H35A 102.0 . . ?
O9 C35 H35A 102.0 . . ?
K1 C35 H35A 105.7 . . ?
C37 C35 H35B 102.0 . . ?
O9 C35 H35B 102.0 . . ?
K1 C35 H35B 143.8 . . ?
H35A C35 H35B 104.8 . . ?
C34 C36 O11 127.0(10) . . ?
C34 C36 H36A 105.6 . . ?
O11 C36 H36A 105.6 . . ?
C34 C36 H36B 105.6 . . ?
O11 C36 H36B 105.6 . . ?
H36A C36 H36B 106.1 . . ?
C35 C37 O10 112.9(9) . . ?
C35 C37 H37A 109.0 . . ?
O10 C37 H37A 109.0 . . ?
C35 C37 H37B 109.0 . . ?
O10 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
O10 C38 C40 107.9(7) . . ?
O10 C38 H38A 110.1 . . ?
C40 C38 H38A 110.1 . . ?
O10 C38 H38B 110.1 . . ?
C40 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
O11 C39 C41 111.2(9) . . ?
O11 C39 H39A 109.4 . . ?
C41 C39 H39A 109.4 . . ?
O11 C39 H39B 109.4 . . ?
C41 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
O2 C40 C38 108.4(8) . . ?
O2 C40 H40A 110.0 . . ?
C38 C40 H40A 110.0 . . ?
O2 C40 H40B 110.0 . . ?
C38 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
O1 C41 C39 109.0(9) . . ?
O1 C41 H41A 109.9 . . ?
C39 C41 H41A 109.9 . . ?
O1 C41 H41B 109.9 . . ?
C39 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
O12 C42 C43 108.7(5) . . ?
O12 C42 H42A 110.0 . . ?
C43 C42 H42A 110.0 . . ?
O12 C42 H42B 110.0 . . ?
C43 C42 H42B 110.0 . . ?
H42A C42 H42B 108.3 . . ?
O13 C43 C42 109.0(5) . . ?
O13 C43 H43A 109.9 . . ?
C42 C43 H43A 109.9 . . ?
O13 C43 H43B 109.9 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
O13 C44 C46 103.8(8) . . ?
O13 C44 H44A 111.0 . . ?
C46 C44 H44A 111.0 . . ?
O13 C44 H44B 111.0 . . ?
C46 C44 H44B 111.0 . . ?
H44A C44 H44B 109.0 . . ?
C47 C45 O13 116.8(10) . . ?
C47 C45 H45A 108.1 . . ?
O13 C45 H45A 108.1 . . ?
C47 C45 H45B 108.1 . . ?
O13 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
O15 C46 C44 110.0(8) . . ?
O15 C46 H46A 109.7 . . ?
C44 C46 H46A 109.7 . . ?
O15 C46 H46B 109.7 . . ?
C44 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
C45 C47 O14 108.5(10) . . ?
C45 C47 H47A 110.0 . . ?
O14 C47 H47A 110.0 . . ?
C45 C47 H47B 110.0 . . ?
O14 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
C50 C48 O15 134.3(13) . . ?
C50 C48 H48A 103.6 . . ?
O15 C48 H48A 103.6 . . ?
C50 C48 H48B 103.6 . . ?
O15 C48 H48B 103.6 . . ?
H48A C48 H48B 105.3 . . ?
O14 C49 C51 106.8(9) . . ?
O14 C49 H49A 110.4 . . ?
C51 C49 H49A 110.4 . . ?
O14 C49 H49B 110.4 . . ?
C51 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
C48 C50 O16 103.8(12) . . ?
C48 C50 H50A 111.0 . . ?
O16 C50 H50A 111.0 . . ?
C48 C50 H50B 111.0 . . ?
O16 C50 H50B 111.0 . . ?
H50A C50 H50B 109.0 . . ?
O17 C51 C49 136.7(10) . . ?
O17 C51 K1 48.5(5) . . ?
C49 C51 K1 89.7(7) . . ?
O17 C51 H51A 103.0 . . ?
C49 C51 H51A 103.0 . . ?
K1 C51 H51A 137.6 . . ?
O17 C51 H51B 103.0 . . ?
C49 C51 H51B 103.0 . . ?
K1 C51 H51B 111.3 . . ?
H51A C51 H51B 105.1 . . ?
O16 C52 C54 112.6(10) . . ?
O16 C52 H52A 109.1 . . ?
C54 C52 H52A 109.1 . . ?
O16 C52 H52B 109.1 . . ?
C54 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
O17 C53 C55 109.1(10) . . ?
O17 C53 H53A 109.9 . . ?
C55 C53 H53A 109.9 . . ?
O17 C53 H53B 109.9 . . ?
C55 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
O18 C54 C52 110.1(10) . . ?
O18 C54 H54A 109.6 . . ?
C52 C54 H54A 109.6 . . ?
O18 C54 H54B 109.6 . . ?
C52 C54 H54B 109.6 . . ?
H54A C54 H54B 108.2 . . ?
O19 C55 C53 111.5(10) . . ?
O19 C55 H55A 109.3 . . ?
C53 C55 H55A 109.3 . . ?
O19 C55 H55B 109.3 . . ?
C53 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
O18 C56 C58 110.4(10) . . ?
O18 C56 H56A 109.6 . . ?
C58 C56 H56A 109.6 . . ?
O18 C56 H56B 109.6 . . ?
C58 C56 H56B 109.6 . . ?
H56A C56 H56B 108.1 . . ?
O19 C57 C59 111.0(12) . . ?
O19 C57 H57A 109.4 . . ?
C59 C57 H57A 109.4 . . ?
O19 C57 H57B 109.4 . . ?
C59 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
O20 C58 C56 108.6(10) . . ?
O20 C58 H58A 110.0 . . ?
C56 C58 H58A 110.0 . . ?
O20 C58 H58B 110.0 . . ?
C56 C58 H58B 110.0 . . ?
H58A C58 H58B 108.4 . . ?
O21 C59 C57 108.7(12) . . ?
O21 C59 H59A 109.9 . . ?
C57 C59 H59A 109.9 . . ?
O21 C59 H59B 109.9 . . ?
C57 C59 H59B 109.9 . . ?
H59A C59 H59B 108.3 . . ?
C62 C60 O20 107.9(10) . . ?
C62 C60 H60A 110.1 . . ?
O20 C60 H60A 110.1 . . ?
C62 C60 H60B 110.1 . . ?
O20 C60 H60B 110.1 . . ?
H60A C60 H60B 108.4 . . ?
O21 C61 C63 112.9(16) . . ?
O21 C61 H61A 109.0 . . ?
C63 C61 H61A 109.0 . . ?
O21 C61 H61B 109.0 . . ?
C63 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C60 C62 O12 115.9(10) . . ?
C60 C62 H62A 108.3 . . ?
O12 C62 H62A 108.3 . . ?
C60 C62 H62B 108.3 . . ?
O12 C62 H62B 108.3 . . ?
H62A C62 H62B 107.4 . . ?
O12 C63 C61 111.3(13) . . ?
O12 C63 H63A 109.4 . . ?
C61 C63 H63A 109.4 . . ?
O12 C63 H63B 109.4 . . ?
C61 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?

_refine_diff_density_max         1.060
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_ajr43
_database_code_depnum_ccdc_archive 'CCDC 1950298'
loop_
_audit_author_name
_audit_author_address
'Austin Ryan'
;University of California Irvine
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2020-01-20 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         ?
_chemical_formula_sum            'C42 H102 Ho K N3 O12 Si6'
_chemical_formula_weight         1213.83

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.0476(11)
_cell_length_b                   27.157(3)
_cell_length_c                   21.797(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.9052(12)
_cell_angle_gamma                90
_cell_volume                     6347.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9289
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.85

_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             2564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.367
_exptl_absorpt_coefficient_mu    1.475
_shelx_estimated_absorpt_T_min   0.606
_shelx_estimated_absorpt_T_max   0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6626
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
 Reflections not merged 
   76866 Corrected reflections written to file ajr43s.hkl 
 Estimated minimum and maximum transmission:  0.6626  0.7458 
 The ratio of these values is more reliable than their absolute values! 
 Additional spherical absorption correction applied with mu*r =  0.2000 
 Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75935
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.220
_diffrn_reflns_theta_max         28.873
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15608
_reflns_number_gt                14019
_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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_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)+(0.0331P)²+14.8627P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15608
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT201_ajr43               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         12 Report
RESPONSE: Disordered atoms were modeled isotropically
;
# end Validation Reply Form

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
Ho1 Ho -0.03044(2) 0.71430(2) 0.51735(2) 0.01994(5) Uani 0.97 1 d . . P A 1
Ho2 Ho -0.0132(4) 0.73870(16) 0.4912(2) 0.0232(8) Uani 0.03 1 d . . P A 2
Si1 Si 0.14111(8) 0.62087(3) 0.47943(4) 0.03238(18) Uani 1 1 d . . . . .
Si2 Si 0.02204(7) 0.68527(3) 0.36997(4) 0.02616(16) Uani 1 1 d . . . . .
Si3 Si 0.06980(9) 0.76131(3) 0.66457(4) 0.0367(2) Uani 1 1 d . . . . .
Si4 Si 0.23135(8) 0.78820(3) 0.57833(4) 0.02983(18) Uani 1 1 d . . . . .
Si5 Si -0.34142(7) 0.69978(3) 0.46602(4) 0.02535(16) Uani 1 1 d . . . . .
Si6 Si -0.25950(7) 0.80495(3) 0.47605(3) 0.02135(14) Uani 1 1 d . . . . .
N1 N 0.0552(2) 0.67149(8) 0.44865(11) 0.0239(5) Uani 1 1 d . . . . .
N2 N -0.2265(2) 0.74365(8) 0.48120(10) 0.0201(4) Uani 1 1 d . . . . .
N3 N 0.1009(2) 0.76031(8) 0.59090(11) 0.0252(5) Uani 1 1 d . . . . .
C1 C 0.0429(4) 0.56467(12) 0.47722(18) 0.0448(8) Uani 1 1 d . . . . .
H1A H -0.0194 0.5705 0.5017 0.067 Uiso 1 1 calc R U . . .
H1B H 0.0959 0.5368 0.4955 0.067 Uiso 1 1 calc R U . . .
H1C H 0.0006 0.5571 0.4333 0.067 Uiso 1 1 calc R U . . .
C2 C 0.2241(4) 0.63166(15) 0.56395(19) 0.0593(12) Uani 1 1 d . . . . .
H2A H 0.2843 0.6585 0.5663 0.089 Uiso 1 1 calc R U . . .
H2B H 0.2681 0.6016 0.5815 0.089 Uiso 1 1 calc R U . . .
H2C H 0.1634 0.6405 0.5883 0.089 Uiso 1 1 calc R U . . .
C3 C 0.2676(4) 0.60371(14) 0.4390(2) 0.0520(10) Uani 1 1 d . . . . .
H3A H 0.2300 0.5940 0.3952 0.078 Uiso 1 1 calc R U . . .
H3B H 0.3161 0.5762 0.4614 0.078 Uiso 1 1 calc R U . . .
H3C H 0.3227 0.6320 0.4392 0.078 Uiso 1 1 calc R U . . .
C4 C -0.0493(3) 0.63202(14) 0.31858(16) 0.0419(8) Uani 1 1 d . . . . .
H4A H 0.0079 0.6039 0.3266 0.063 Uiso 1 1 calc R U . . .
H4B H -0.0645 0.6416 0.2740 0.063 Uiso 1 1 calc R U . . .
H4C H -0.1283 0.6229 0.3284 0.063 Uiso 1 1 calc R U . . .
C5 C -0.0887(3) 0.73840(13) 0.35200(15) 0.0391(7) Uani 1 1 d . . . . .
H5A H -0.1684 0.7291 0.3611 0.059 Uiso 1 1 calc R U . A 1
H5B H -0.1024 0.7472 0.3073 0.059 Uiso 1 1 calc R U . A 1
H5C H -0.0535 0.7667 0.3782 0.059 Uiso 1 1 calc R U . A 1
C6 C 0.1593(3) 0.70483(14) 0.33902(19) 0.0435(8) Uani 1 1 d . . . . .
H6A H 0.2009 0.7328 0.3638 0.065 Uiso 1 1 calc R U . . .
H6B H 0.1305 0.7146 0.2946 0.065 Uiso 1 1 calc R U . . .
H6C H 0.2180 0.6773 0.3425 0.065 Uiso 1 1 calc R U . . .
C7 C 0.1354(5) 0.70598(15) 0.71321(19) 0.0676(14) Uani 1 1 d . . . . .
H7A H 0.0997 0.6759 0.6912 0.101 Uiso 1 1 calc R U . . .
H7B H 0.1144 0.7077 0.7544 0.101 Uiso 1 1 calc R U . . .
H7C H 0.2263 0.7054 0.7195 0.101 Uiso 1 1 calc R U . . .
C8 C -0.1017(4) 0.76397(14) 0.65880(17) 0.0440(8) Uani 1 1 d . . . . .
H8A H -0.1357 0.7947 0.6380 0.066 Uiso 1 1 calc R U . . .
H8B H -0.1166 0.7628 0.7013 0.066 Uiso 1 1 calc R U . . .
H8C H -0.1426 0.7358 0.6341 0.066 Uiso 1 1 calc R U . . .
C9 C 0.1332(4) 0.81669(15) 0.71371(19) 0.0506(9) Uani 1 1 d . . . . .
H9A H 0.2241 0.8176 0.7205 0.076 Uiso 1 1 calc R U . . .
H9B H 0.1112 0.8147 0.7546 0.076 Uiso 1 1 calc R U . . .
H9C H 0.0973 0.8467 0.6916 0.076 Uiso 1 1 calc R U . . .
C10 C 0.3796(3) 0.76850(14) 0.63527(18) 0.0431(8) Uani 1 1 d . . . . .
H10A H 0.3753 0.7768 0.6785 0.065 Uiso 1 1 calc R U . . .
H10B H 0.4505 0.7856 0.6252 0.065 Uiso 1 1 calc R U . . .
H10C H 0.3903 0.7329 0.6319 0.065 Uiso 1 1 calc R U . . .
C11 C 0.2321(3) 0.85712(12) 0.5808(2) 0.0459(9) Uani 1 1 d . . . . .
H11A H 0.1642 0.8698 0.5470 0.069 Uiso 1 1 calc R U . . .
H11B H 0.3120 0.8694 0.5749 0.069 Uiso 1 1 calc R U . . .
H11C H 0.2207 0.8682 0.6218 0.069 Uiso 1 1 calc R U . . .
C12 C 0.2492(3) 0.77329(15) 0.49655(18) 0.0448(8) Uani 1 1 d . . . . .
H12A H 0.2553 0.7375 0.4920 0.067 Uiso 1 1 calc R U . . .
H12B H 0.3249 0.7890 0.4899 0.067 Uiso 1 1 calc R U . . .
H12C H 0.1766 0.7856 0.4651 0.067 Uiso 1 1 calc R U . . .
C13 C -0.4080(3) 0.68743(13) 0.53598(16) 0.0383(7) Uani 1 1 d . . . . .
H13A H -0.3419 0.6755 0.5713 0.057 Uiso 1 1 calc R U . . .
H13B H -0.4736 0.6624 0.5248 0.057 Uiso 1 1 calc R U . . .
H13C H -0.4434 0.7179 0.5484 0.057 Uiso 1 1 calc R U . . .
C14 C -0.2794(3) 0.64010(12) 0.44408(17) 0.0395(7) Uani 1 1 d . . . . .
H14A H -0.2596 0.6434 0.4028 0.059 Uiso 1 1 calc R U . . .
H14B H -0.3423 0.6143 0.4419 0.059 Uiso 1 1 calc R U . . .
H14C H -0.2037 0.6313 0.4760 0.059 Uiso 1 1 calc R U . . .
C15 C -0.4761(3) 0.71543(15) 0.39815(17) 0.0446(9) Uani 1 1 d . . . . .
H15A H -0.5221 0.7434 0.4098 0.067 Uiso 1 1 calc R U . . .
H15B H -0.5318 0.6869 0.3881 0.067 Uiso 1 1 calc R U . . .
H15C H -0.4448 0.7241 0.3611 0.067 Uiso 1 1 calc R U . . .
C16 C -0.3712(3) 0.82491(12) 0.52465(15) 0.0329(6) Uani 1 1 d . . . . .
H16A H -0.4519 0.8087 0.5087 0.049 Uiso 1 1 calc R U . . .
H16B H -0.3822 0.8607 0.5216 0.049 Uiso 1 1 calc R U . . .
H16C H -0.3374 0.8157 0.5689 0.049 Uiso 1 1 calc R U . . .
C17 C -0.1130(3) 0.84171(10) 0.50379(15) 0.0299(6) Uani 1 1 d . . . . .
H17A H -0.0759 0.8343 0.5483 0.045 Uiso 1 1 calc R U . . .
H17B H -0.1327 0.8769 0.4991 0.045 Uiso 1 1 calc R U . . .
H17C H -0.0538 0.8332 0.4784 0.045 Uiso 1 1 calc R U . . .
C18 C -0.3274(3) 0.82827(12) 0.39403(14) 0.0332(6) Uani 1 1 d . . . . .
H18A H -0.2741 0.8182 0.3662 0.050 Uiso 1 1 calc R U . . .
H18B H -0.3324 0.8643 0.3947 0.050 Uiso 1 1 calc R U . . .
H18C H -0.4111 0.8145 0.3783 0.050 Uiso 1 1 calc R U . . .
K1 K 0.73521(9) 0.52975(2) 0.75800(3) 0.0452(2) Uani 1 1 d . . . . .
O1 O 0.7942(5) 0.5480(2) 0.9162(3) 0.0407(13) Uiso 0.5 1 d . . P B 2
O2 O 0.7845(4) 0.55362(17) 0.8942(2) 0.0281(10) Uiso 0.5 1 d . . P B 1
O3 O 0.6208(5) 0.49268(18) 0.9621(2) 0.0397(10) Uiso 0.5 1 d . . P B 1
O4 O 0.4699(4) 0.5792(2) 0.7707(2) 0.0209(10) Uiso 0.4 1 d . . P B 1
O5 O 0.6080(4) 0.48612(16) 0.9211(2) 0.0334(9) Uiso 0.5 1 d . . P B 2
O6 O 0.3911(4) 0.53543(17) 0.8733(2) 0.0341(9) Uiso 0.5 1 d . . P B 1
O7 O 0.3742(4) 0.52190(16) 0.8361(2) 0.0302(9) Uiso 0.5 1 d . . P B 2
O8 O 0.4707(4) 0.60027(17) 0.77475(19) 0.0345(9) Uiso 0.6 1 d . . P B 2
O9 O 0.65021(19) 0.62459(8) 0.70984(10) 0.0304(4) Uiso 1 1 d . . . . .
O10 O 0.8559(4) 0.62111(14) 0.81216(19) 0.0332(8) Uiso 0.6 1 d . . P B 1
O11 O 0.8217(5) 0.62354(19) 0.8313(3) 0.0263(11) Uiso 0.4 1 d . . P B 2
O12 O 0.9885(2) 0.50415(10) 0.82579(12) 0.0451(6) Uiso 1 1 d . . . . .
O13 O 0.8306(3) 0.42469(10) 0.78785(13) 0.0519(7) Uiso 1 1 d . . . . .
O14 O 0.5595(4) 0.44608(17) 0.7752(2) 0.0366(10) Uiso 0.5 1 d . . P B 2
O15 O 0.5873(4) 0.43203(19) 0.7429(2) 0.0364(10) Uiso 0.5 1 d . . P B 1
O16 O 0.4897(5) 0.4991(2) 0.6630(2) 0.0388(12) Uiso 0.5 1 d . . P B 1
O17 O 0.5258(5) 0.51433(19) 0.6637(2) 0.0324(10) Uiso 0.5 1 d . . P B 2
O18 O 0.6965(6) 0.52701(19) 0.6178(2) 0.0367(12) Uiso 0.5 1 d . . P B 1
O19 O 0.7436(5) 0.52677(19) 0.6208(2) 0.0348(12) Uiso 0.5 1 d . . P B 2
O20 O 0.9242(7) 0.5513(2) 0.7042(3) 0.0442(18) Uiso 0.5 1 d . . P B 1
O21 O 0.9619(7) 0.5525(2) 0.7088(3) 0.0378(15) Uiso 0.5 1 d . . P B 2
C19 C 0.8205(4) 0.51178(17) 0.9467(2) 0.0577(10) Uiso 1 1 d . . . . .
H19A H 0.8993 0.4961 0.9430 0.069 Uiso 0.5 1 calc R U P B 1
H19B H 0.8357 0.5273 0.9889 0.069 Uiso 0.5 1 calc R U P B 1
H19C H 0.8158 0.5179 0.9908 0.069 Uiso 0.5 1 calc R U P B 2
H19D H 0.9067 0.5015 0.9470 0.069 Uiso 0.5 1 calc R U P B 2
C20 C 0.7219(8) 0.4722(3) 0.9422(4) 0.0460(18) Uiso 0.5 1 d . . P B 1
H20A H 0.6940 0.4604 0.8980 0.055 Uiso 0.5 1 calc R U P B 1
H20B H 0.7565 0.4439 0.9694 0.055 Uiso 0.5 1 calc R U P B 1
C21 C 0.7294(6) 0.4720(3) 0.9175(4) 0.0346(14) Uiso 0.5 1 d . . P B 2
H21A H 0.7317 0.4671 0.8728 0.042 Uiso 0.5 1 calc R U P B 2
H21B H 0.7526 0.4406 0.9404 0.042 Uiso 0.5 1 calc R U P B 2
C22 C 0.5031(7) 0.4692(3) 0.9384(4) 0.0438(16) Uiso 0.5 1 d . . P B 1
H22A H 0.4897 0.4439 0.9688 0.053 Uiso 0.5 1 calc R U P B 1
H22B H 0.5023 0.4527 0.8978 0.053 Uiso 0.5 1 calc R U P B 1
C23 C 0.5132(6) 0.4555(2) 0.8847(3) 0.0351(13) Uiso 0.5 1 d . . P B 2
H23A H 0.5125 0.4234 0.9063 0.042 Uiso 0.5 1 calc R U P B 2
H23B H 0.5300 0.4493 0.8428 0.042 Uiso 0.5 1 calc R U P B 2
C24 C 0.4011(7) 0.5067(3) 0.9288(3) 0.0398(14) Uiso 0.5 1 d . . P B 1
H24A H 0.3208 0.4896 0.9263 0.048 Uiso 0.5 1 calc R U P B 1
H24B H 0.4164 0.5288 0.9660 0.048 Uiso 0.5 1 calc R U P B 1
C25 C 0.3891(6) 0.4804(2) 0.8767(3) 0.0358(13) Uiso 0.5 1 d . . P B 2
H25A H 0.3222 0.4563 0.8596 0.043 Uiso 0.5 1 calc R U P B 2
H25B H 0.3792 0.4910 0.9187 0.043 Uiso 0.5 1 calc R U P B 2
C26 C 0.4816(7) 0.5735(2) 0.8806(3) 0.0315(13) Uiso 0.5 1 d . . P B 1
H26A H 0.5652 0.5590 0.8842 0.038 Uiso 0.5 1 calc R U P B 1
H26B H 0.4834 0.5922 0.9198 0.038 Uiso 0.5 1 calc R U P B 1
C27 C 0.4244(7) 0.5666(2) 0.8670(3) 0.0319(13) Uiso 0.5 1 d . . P B 2
H27A H 0.5155 0.5632 0.8842 0.038 Uiso 0.5 1 calc R U P B 2
H27B H 0.3855 0.5738 0.9025 0.038 Uiso 0.5 1 calc R U P B 2
C28 C 0.4508(8) 0.6074(3) 0.8252(3) 0.0352(14) Uiso 0.5 1 d . . P B 1
H28A H 0.3632 0.6186 0.8176 0.042 Uiso 0.5 1 calc R U P B 1
H28B H 0.5060 0.6366 0.8327 0.042 Uiso 0.5 1 calc R U P B 1
C29 C 0.3979(7) 0.6072(2) 0.8197(3) 0.0284(12) Uiso 0.5 1 d . . P B 2
H29A H 0.3082 0.6072 0.7980 0.034 Uiso 0.5 1 calc R U P B 2
H29B H 0.4184 0.6393 0.8412 0.034 Uiso 0.5 1 calc R U P B 2
C30 C 0.4498(6) 0.6414(2) 0.7311(3) 0.0398(12) Uiso 0.6 1 d . . P B 2
H30A H 0.3731 0.6355 0.6976 0.048 Uiso 0.6 1 calc R U P B 2
H30B H 0.4377 0.6718 0.7539 0.048 Uiso 0.6 1 calc R U P B 2
C31 C 0.4363(6) 0.6064(2) 0.7131(3) 0.0208(12) Uiso 0.4 1 d . . P B 1
H31A H 0.3736 0.6308 0.7189 0.025 Uiso 0.4 1 calc R U P B 1
H31B H 0.3918 0.5829 0.6807 0.025 Uiso 0.4 1 calc R U P B 1
C32 C 0.5289(7) 0.6463(3) 0.7095(4) 0.0268(14) Uiso 0.4 1 d . . P B 2
H32A H 0.5511 0.6812 0.7193 0.032 Uiso 0.4 1 calc R U P B 2
H32B H 0.4873 0.6461 0.6639 0.032 Uiso 0.4 1 calc R U P B 2
C33 C 0.5237(5) 0.6332(2) 0.6840(3) 0.0334(11) Uiso 0.6 1 d . . P B 1
H33A H 0.5049 0.6245 0.6386 0.040 Uiso 0.6 1 calc R U P B 1
H33B H 0.5078 0.6689 0.6869 0.040 Uiso 0.6 1 calc R U P B 1
C34 C 0.7150(6) 0.6699(2) 0.7321(3) 0.0379(12) Uiso 0.6 1 d . . P B 2
H34A H 0.7724 0.6780 0.7049 0.045 Uiso 0.6 1 calc R U P B 2
H34B H 0.6533 0.6969 0.7278 0.045 Uiso 0.6 1 calc R U P B 2
C35 C 0.7534(8) 0.6553(3) 0.7277(4) 0.0309(16) Uiso 0.4 1 d . . P B 1
H35A H 0.7782 0.6597 0.6873 0.037 Uiso 0.4 1 calc R U P B 1
H35B H 0.7143 0.6870 0.7345 0.037 Uiso 0.4 1 calc R U P B 1
C36 C 0.7850(7) 0.6674(3) 0.7965(4) 0.0320(15) Uiso 0.4 1 d . . P B 2
H36A H 0.8627 0.6861 0.7983 0.038 Uiso 0.4 1 calc R U P B 2
H36B H 0.7370 0.6867 0.8212 0.038 Uiso 0.4 1 calc R U P B 2
C37 C 0.8464(5) 0.6577(2) 0.7634(3) 0.0395(12) Uiso 0.6 1 d . . P B 1
H37A H 0.8562 0.6909 0.7828 0.047 Uiso 0.6 1 calc R U P B 1
H37B H 0.9145 0.6528 0.7417 0.047 Uiso 0.6 1 calc R U P B 1
C38 C 0.8107(6) 0.6365(2) 0.8636(3) 0.0306(12) Uiso 0.5 1 d . . P B 1
H38A H 0.7187 0.6393 0.8511 0.037 Uiso 0.5 1 calc R U P B 1
H38B H 0.8457 0.6691 0.8784 0.037 Uiso 0.5 1 calc R U P B 1
C39 C 0.8375(7) 0.6304(3) 0.8960(4) 0.0423(16) Uiso 0.5 1 d . . P B 2
H39A H 0.7566 0.6394 0.9050 0.051 Uiso 0.5 1 calc R U P B 2
H39B H 0.8967 0.6578 0.9104 0.051 Uiso 0.5 1 calc R U P B 2
C40 C 0.8483(7) 0.5996(3) 0.9148(3) 0.0329(14) Uiso 0.5 1 d . . P B 1
H40A H 0.9397 0.5946 0.9245 0.040 Uiso 0.5 1 calc R U P B 1
H40B H 0.8259 0.6115 0.9535 0.040 Uiso 0.5 1 calc R U P B 1
C41 C 0.8849(7) 0.5855(3) 0.9303(4) 0.0386(15) Uiso 0.5 1 d . . P B 2
H41A H 0.9616 0.5747 0.9183 0.046 Uiso 0.5 1 calc R U P B 2
H41B H 0.9063 0.5921 0.9763 0.046 Uiso 0.5 1 calc R U P B 2
C42 C 1.0355(4) 0.45636(16) 0.8182(2) 0.0565(10) Uiso 1 1 d . . . . .
H42A H 1.1182 0.4519 0.8476 0.068 Uiso 1 1 calc R U . . .
H42B H 1.0450 0.4523 0.7744 0.068 Uiso 1 1 calc R U . . .
C43 C 0.9466(4) 0.41919(17) 0.8316(2) 0.0555(10) Uiso 1 1 d . . . . .
H43A H 0.9796 0.3857 0.8283 0.067 Uiso 1 1 calc R U . . .
H43B H 0.9362 0.4237 0.8751 0.067 Uiso 1 1 calc R U . . .
C44 C 0.7645(7) 0.3836(3) 0.7903(3) 0.0307(14) Uiso 0.5 1 d . . P B 1
H44A H 0.7409 0.3814 0.8312 0.037 Uiso 0.5 1 calc R U P B 1
H44B H 0.8137 0.3541 0.7853 0.037 Uiso 0.5 1 calc R U P B 1
C45 C 0.7233(8) 0.3892(3) 0.7920(4) 0.0434(19) Uiso 0.5 1 d . . P B 2
H45A H 0.7457 0.3555 0.7815 0.052 Uiso 0.5 1 calc R U P B 2
H45B H 0.7139 0.3888 0.8361 0.052 Uiso 0.5 1 calc R U P B 2
C46 C 0.6513(6) 0.3874(3) 0.7372(3) 0.0354(13) Uiso 0.5 1 d . . P B 1
H46A H 0.6757 0.3869 0.6964 0.043 Uiso 0.5 1 calc R U P B 1
H46B H 0.5957 0.3590 0.7382 0.043 Uiso 0.5 1 calc R U P B 1
C47 C 0.6059(7) 0.4026(3) 0.7505(4) 0.0420(15) Uiso 0.5 1 d . . P B 2
H47A H 0.5455 0.3753 0.7477 0.050 Uiso 0.5 1 calc R U P B 2
H47B H 0.6172 0.4093 0.7076 0.050 Uiso 0.5 1 calc R U P B 2
C48 C 0.4686(7) 0.4348(3) 0.6999(3) 0.0413(15) Uiso 0.5 1 d . . P B 1
H48A H 0.4797 0.4154 0.6632 0.050 Uiso 0.5 1 calc R U P B 1
H48B H 0.4152 0.4142 0.7202 0.050 Uiso 0.5 1 calc R U P B 1
C49 C 0.4338(7) 0.4577(3) 0.7486(3) 0.0423(15) Uiso 0.5 1 d . . P B 2
H49A H 0.3985 0.4770 0.7787 0.051 Uiso 0.5 1 calc R U P B 2
H49B H 0.3838 0.4273 0.7373 0.051 Uiso 0.5 1 calc R U P B 2
C50 C 0.4072(8) 0.4641(3) 0.6785(4) 0.0463(17) Uiso 0.5 1 d . . P B 1
H50A H 0.3617 0.4780 0.7085 0.056 Uiso 0.5 1 calc R U P B 1
H50B H 0.3461 0.4525 0.6402 0.056 Uiso 0.5 1 calc R U P B 1
C51 C 0.4347(7) 0.4889(3) 0.6878(3) 0.0393(15) Uiso 0.5 1 d . . P B 2
H51A H 0.3961 0.4664 0.6528 0.047 Uiso 0.5 1 calc R U P B 2
H51B H 0.3710 0.5145 0.6880 0.047 Uiso 0.5 1 calc R U P B 2
C52 C 0.4856(8) 0.5002(3) 0.5980(4) 0.0396(17) Uiso 0.5 1 d . . P B 1
H52A H 0.3995 0.5075 0.5737 0.048 Uiso 0.5 1 calc R U P B 1
H52B H 0.5095 0.4675 0.5844 0.048 Uiso 0.5 1 calc R U P B 1
C53 C 0.5315(8) 0.5019(3) 0.6009(3) 0.0364(16) Uiso 0.5 1 d . . P B 2
H53A H 0.4483 0.5056 0.5717 0.044 Uiso 0.5 1 calc R U P B 2
H53B H 0.5590 0.4674 0.5992 0.044 Uiso 0.5 1 calc R U P B 2
C54 C 0.5720(8) 0.5383(3) 0.5846(4) 0.0393(16) Uiso 0.5 1 d . . P B 1
H54A H 0.5666 0.5396 0.5386 0.047 Uiso 0.5 1 calc R U P B 1
H54B H 0.5480 0.5710 0.5980 0.047 Uiso 0.5 1 calc R U P B 1
C55 C 0.6213(7) 0.5355(3) 0.5827(3) 0.0332(14) Uiso 0.5 1 d . . P B 2
H55A H 0.6205 0.5304 0.5376 0.040 Uiso 0.5 1 calc R U P B 2
H55B H 0.5970 0.5700 0.5881 0.040 Uiso 0.5 1 calc R U P B 2
C56 C 0.7824(9) 0.5614(3) 0.6024(4) 0.045(2) Uiso 0.5 1 d . . P B 1
H56A H 0.7632 0.5950 0.6150 0.055 Uiso 0.5 1 calc R U P B 1
H56B H 0.7747 0.5614 0.5562 0.055 Uiso 0.5 1 calc R U P B 1
C57 C 0.8300(9) 0.5603(3) 0.6075(4) 0.0431(19) Uiso 0.5 1 d . . P B 2
H57A H 0.8078 0.5940 0.6182 0.052 Uiso 0.5 1 calc R U P B 2
H57B H 0.8272 0.5594 0.5618 0.052 Uiso 0.5 1 calc R U P B 2
C58 C 0.9103(10) 0.5478(4) 0.6357(4) 0.049(2) Uiso 0.5 1 d . . P B 1
H58A H 0.9282 0.5138 0.6243 0.059 Uiso 0.5 1 calc R U P B 1
H58B H 0.9705 0.5702 0.6228 0.059 Uiso 0.5 1 calc R U P B 1
C59 C 0.9571(9) 0.5483(3) 0.6441(4) 0.048(2) Uiso 0.5 1 d . . P B 2
H59A H 0.9792 0.5144 0.6343 0.058 Uiso 0.5 1 calc R U P B 2
H59B H 1.0179 0.5712 0.6326 0.058 Uiso 0.5 1 calc R U P B 2
C60 C 1.0528(12) 0.5450(4) 0.7368(5) 0.052(3) Uiso 0.5 1 d . . P B 1
H60A H 1.1019 0.5726 0.7254 0.062 Uiso 0.5 1 calc R U P B 1
H60B H 1.0843 0.5141 0.7222 0.062 Uiso 0.5 1 calc R U P B 1
C61 C 1.0828(11) 0.5453(5) 0.7488(5) 0.054(3) Uiso 0.5 1 d . . P B 2
H61A H 1.1380 0.5734 0.7457 0.065 Uiso 0.5 1 calc R U P B 2
H61B H 1.1209 0.5147 0.7374 0.065 Uiso 0.5 1 calc R U P B 2
C62 C 1.0738(12) 0.5433(5) 0.8060(6) 0.052(3) Uiso 0.5 1 d . . P B 1
H62A H 1.0562 0.5760 0.8219 0.062 Uiso 0.5 1 calc R U P B 1
H62B H 1.1622 0.5352 0.8250 0.062 Uiso 0.5 1 calc R U P B 1
C63 C 1.0612(10) 0.5415(4) 0.8166(5) 0.040(3) Uiso 0.5 1 d . . P B 2
H63A H 1.1433 0.5381 0.8470 0.048 Uiso 0.5 1 calc R U P B 2
H63B H 1.0234 0.5727 0.8264 0.048 Uiso 0.5 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
Ho1 N3 2.262(2) . ?
Ho1 N2 2.264(2) . ?
Ho1 N1 2.274(2) . ?
Ho1 Si5 3.3709(8) . ?
Ho1 Si3 3.3832(9) . ?
Ho1 Si1 3.3860(9) . ?
Ho2 N1 2.258(5) . ?
Ho2 N3 2.311(5) . ?
Ho2 N2 2.318(4) . ?
Ho2 C5 2.947(6) . ?
Ho2 Si2 3.120(4) . ?
Ho2 Si4 3.201(4) . ?
Ho2 Si6 3.212(4) . ?
Si1 N1 1.713(2) . ?
Si1 C1 1.867(4) . ?
Si1 C2 1.873(4) . ?
Si1 C3 1.882(4) . ?
Si2 N1 1.707(2) . ?
Si2 C5 1.872(3) . ?
Si2 C6 1.878(4) . ?
Si2 C4 1.882(3) . ?
Si3 N3 1.721(3) . ?
Si3 C8 1.870(4) . ?
Si3 C7 1.881(4) . ?
Si3 C9 1.881(4) . ?
Si4 N3 1.708(3) . ?
Si4 C11 1.872(3) . ?
Si4 C10 1.879(3) . ?
Si4 C12 1.884(4) . ?
Si5 N2 1.714(2) . ?
Si5 C14 1.866(3) . ?
Si5 C13 1.876(3) . ?
Si5 C15 1.878(4) . ?
Si6 N2 1.702(2) . ?
Si6 C17 1.874(3) . ?
Si6 C18 1.875(3) . ?
Si6 C16 1.888(3) . ?
K1 O20 2.693(7) . ?
K1 O17 2.733(5) . ?
K1 O9 2.854(2) . ?
K1 O12 2.917(3) . ?
K1 O10 2.928(4) . ?
K1 O2 2.958(5) . ?
K1 O18 2.983(5) . ?
K1 O21 3.015(7) . ?
K1 O19 3.015(5) . ?
K1 O11 3.036(6) . ?
K1 O13 3.057(3) . ?
K1 O14 3.069(5) . ?
O1 C19 1.183(7) . ?
O1 C41 1.411(9) . ?
O2 C40 1.451(8) . ?
O2 C19 1.594(7) . ?
O3 C20 1.408(10) . ?
O3 C22 1.428(9) . ?
O4 C31 1.427(8) . ?
O4 C28 1.470(8) . ?
O5 C21 1.415(8) . ?
O5 C23 1.420(8) . ?
O6 C26 1.421(8) . ?
O6 C24 1.423(8) . ?
O7 C25 1.419(8) . ?
O7 C27 1.433(8) . ?
O8 C29 1.421(7) . ?
O8 C30 1.449(7) . ?
O9 C35 1.391(8) . ?
O9 C33 1.396(6) . ?
O9 C34 1.447(6) . ?
O9 C32 1.463(8) . ?
O10 C38 1.396(7) . ?
O10 C37 1.439(7) . ?
O11 C39 1.391(9) . ?
O11 C36 1.419(9) . ?
O12 C63 1.339(11) . ?
O12 C42 1.422(5) . ?
O12 C62 1.550(13) . ?
O13 C44 1.341(7) . ?
O13 C43 1.409(5) . ?
O13 C45 1.547(9) . ?
O14 C49 1.406(8) . ?
O14 C47 1.441(9) . ?
O15 C48 1.419(8) . ?
O15 C46 1.424(8) . ?
O16 C52 1.408(9) . ?
O16 C50 1.413(10) . ?
O17 C51 1.421(9) . ?
O17 C53 1.425(9) . ?
O18 C54 1.425(10) . ?
O18 C56 1.429(10) . ?
O19 C57 1.399(10) . ?
O19 C55 1.425(9) . ?
O20 C60 1.439(13) . ?
O20 C58 1.466(11) . ?
O21 C59 1.404(11) . ?
O21 C61 1.422(13) . ?
C19 C21 1.509(8) . ?
C19 C20 1.517(9) . ?
C22 C24 1.495(10) . ?
C23 C25 1.502(9) . ?
C26 C28 1.491(9) . ?
C27 C29 1.491(9) . ?
C30 C32 1.095(9) . ?
C31 C33 1.469(8) . ?
C34 C36 1.432(10) . ?
C35 C37 1.132(10) . ?
C38 C40 1.482(9) . ?
C39 C41 1.461(11) . ?
C42 C43 1.485(6) . ?
C44 C46 1.489(10) . ?
C45 C47 1.439(11) . ?
C48 C50 1.077(10) . ?
C49 C51 1.576(10) . ?
C52 C54 1.484(11) . ?
C53 C55 1.470(10) . ?
C56 C58 1.472(13) . ?
C57 C59 1.475(12) . ?
C60 C62 1.470(16) . ?
C61 C63 1.555(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
N3 Ho1 N2 116.68(8) . . ?
N3 Ho1 N1 116.84(8) . . ?
N2 Ho1 N1 117.74(8) . . ?
N3 Ho1 Si5 136.77(6) . . ?
N2 Ho1 Si5 27.41(6) . . ?
N1 Ho1 Si5 105.90(6) . . ?
N3 Ho1 Si3 27.31(7) . . ?
N2 Ho1 Si3 105.36(6) . . ?
N1 Ho1 Si3 136.42(6) . . ?
Si5 Ho1 Si3 115.73(2) . . ?
N3 Ho1 Si1 106.60(6) . . ?
N2 Ho1 Si1 136.35(6) . . ?
N1 Ho1 Si1 27.16(6) . . ?
Si5 Ho1 Si1 114.64(2) . . ?
Si3 Ho1 Si1 116.07(2) . . ?
N1 Ho2 N3 115.5(2) . . ?
N1 Ho2 N2 116.20(19) . . ?
N3 Ho2 N2 112.7(2) . . ?
N1 Ho2 C5 67.35(14) . . ?
N3 Ho2 C5 157.6(2) . . ?
N2 Ho2 C5 82.73(15) . . ?
N1 Ho2 Si2 32.23(9) . . ?
N3 Ho2 Si2 139.80(17) . . ?
N2 Ho2 Si2 106.16(15) . . ?
C5 Ho2 Si2 35.79(8) . . ?
N1 Ho2 Si4 105.36(15) . . ?
N3 Ho2 Si4 31.08(8) . . ?
N2 Ho2 Si4 136.51(17) . . ?
C5 Ho2 Si4 127.00(17) . . ?
Si2 Ho2 Si4 116.00(13) . . ?
N1 Ho2 Si6 140.30(18) . . ?
N3 Ho2 Si6 102.21(15) . . ?
N2 Ho2 Si6 30.78(8) . . ?
C5 Ho2 Si6 82.67(13) . . ?
Si2 Ho2 Si6 116.65(14) . . ?
Si4 Ho2 Si6 113.52(12) . . ?
N1 Si1 C1 112.48(15) . . ?
N1 Si1 C2 110.72(14) . . ?
C1 Si1 C2 107.3(2) . . ?
N1 Si1 C3 114.77(16) . . ?
C1 Si1 C3 106.14(18) . . ?
C2 Si1 C3 104.9(2) . . ?
N1 Si1 Ho1 37.29(8) . . ?
C1 Si1 Ho1 105.25(12) . . ?
C2 Si1 Ho1 79.23(13) . . ?
C3 Si1 Ho1 145.32(13) . . ?
N1 Si2 C5 110.56(13) . . ?
N1 Si2 C6 115.21(15) . . ?
C5 Si2 C6 104.51(17) . . ?
N1 Si2 C4 112.81(15) . . ?
C5 Si2 C4 107.97(17) . . ?
C6 Si2 C4 105.19(17) . . ?
N1 Si2 Ho2 44.88(12) . . ?
C5 Si2 Ho2 67.06(13) . . ?
C6 Si2 Ho2 116.65(15) . . ?
C4 Si2 Ho2 137.89(15) . . ?
N3 Si3 C8 111.34(14) . . ?
N3 Si3 C7 112.15(18) . . ?
C8 Si3 C7 108.4(2) . . ?
N3 Si3 C9 114.43(17) . . ?
C8 Si3 C9 103.88(18) . . ?
C7 Si3 C9 106.1(2) . . ?
N3 Si3 Ho1 37.08(8) . . ?
C8 Si3 Ho1 81.68(12) . . ?
C7 Si3 Ho1 103.13(14) . . ?
C9 Si3 Ho1 146.51(14) . . ?
N3 Si4 C11 115.92(15) . . ?
N3 Si4 C10 113.76(16) . . ?
C11 Si4 C10 105.57(17) . . ?
N3 Si4 C12 109.92(14) . . ?
C11 Si4 C12 103.95(19) . . ?
C10 Si4 C12 106.93(18) . . ?
N3 Si4 Ho2 44.30(12) . . ?
C11 Si4 Ho2 115.73(14) . . ?
C10 Si4 Ho2 138.55(15) . . ?
C12 Si4 Ho2 67.27(14) . . ?
N2 Si5 C14 110.64(13) . . ?
N2 Si5 C13 112.60(13) . . ?
C14 Si5 C13 107.04(16) . . ?
N2 Si5 C15 113.88(14) . . ?
C14 Si5 C15 105.37(17) . . ?
C13 Si5 C15 106.83(17) . . ?
N2 Si5 Ho1 37.46(8) . . ?
C14 Si5 Ho1 77.22(11) . . ?
C13 Si5 Ho1 108.58(12) . . ?
C15 Si5 Ho1 141.87(12) . . ?
N2 Si6 C17 110.19(12) . . ?
N2 Si6 C18 115.06(13) . . ?
C17 Si6 C18 104.14(14) . . ?
N2 Si6 C16 113.71(13) . . ?
C17 Si6 C16 107.22(14) . . ?
C18 Si6 C16 105.81(15) . . ?
N2 Si6 Ho2 44.17(11) . . ?
C17 Si6 Ho2 67.70(12) . . ?
C18 Si6 Ho2 114.97(13) . . ?
C16 Si6 Ho2 138.98(14) . . ?
Si2 N1 Si1 122.31(14) . . ?
Si2 N1 Ho2 102.89(16) . . ?
Si1 N1 Ho2 134.13(18) . . ?
Si2 N1 Ho1 121.78(12) . . ?
Si1 N1 Ho1 115.55(12) . . ?
Si6 N2 Si5 122.01(13) . . ?
Si6 N2 Ho1 122.62(11) . . ?
Si5 N2 Ho1 115.12(11) . . ?
Si6 N2 Ho2 105.05(15) . . ?
Si5 N2 Ho2 131.83(16) . . ?
Si4 N3 Si3 120.53(14) . . ?
Si4 N3 Ho1 123.61(13) . . ?
Si3 N3 Ho1 115.61(13) . . ?
Si4 N3 Ho2 104.62(16) . . ?
Si3 N3 Ho2 134.07(17) . . ?
Si2 C5 Ho2 77.14(13) . . ?
O20 K1 O9 82.24(15) . . ?
O17 K1 O9 73.58(12) . . ?
O20 K1 O12 61.50(15) . . ?
O17 K1 O12 151.67(11) . . ?
O9 K1 O12 126.32(7) . . ?
O20 K1 O10 70.50(17) . . ?
O9 K1 O10 57.39(9) . . ?
O12 K1 O10 73.10(9) . . ?
O20 K1 O2 114.49(17) . . ?
O9 K1 O2 97.83(10) . . ?
O12 K1 O2 67.73(10) . . ?
O10 K1 O2 56.87(12) . . ?
O20 K1 O18 59.63(19) . . ?
O9 K1 O18 72.07(11) . . ?
O12 K1 O18 113.39(13) . . ?
O10 K1 O18 111.93(13) . . ?
O2 K1 O18 168.49(14) . . ?
O17 K1 O21 112.92(16) . . ?
O9 K1 O21 84.97(13) . . ?
O12 K1 O21 56.73(14) . . ?
O17 K1 O19 58.15(15) . . ?
O9 K1 O19 75.24(11) . . ?
O12 K1 O19 103.98(13) . . ?
O21 K1 O19 55.03(17) . . ?
O17 K1 O11 128.80(14) . . ?
O9 K1 O11 58.02(11) . . ?
O12 K1 O11 77.96(12) . . ?
O21 K1 O11 80.32(17) . . ?
O19 K1 O11 117.61(15) . . ?
O20 K1 O13 91.82(15) . . ?
O17 K1 O13 101.73(12) . . ?
O9 K1 O13 170.68(7) . . ?
O12 K1 O13 55.26(8) . . ?
O10 K1 O13 127.23(10) . . ?
O2 K1 O13 91.15(11) . . ?
O18 K1 O13 98.75(12) . . ?
O21 K1 O13 89.64(13) . . ?
O19 K1 O13 95.44(11) . . ?
O11 K1 O13 128.49(11) . . ?
O17 K1 O14 62.12(14) . . ?
O9 K1 O14 123.45(10) . . ?
O12 K1 O14 108.63(10) . . ?
O21 K1 O14 143.01(15) . . ?
O19 K1 O14 105.80(14) . . ?
O11 K1 O14 133.24(15) . . ?
O13 K1 O14 58.58(10) . . ?
C19 O1 C41 114.3(6) . . ?
C19 O1 K1 114.3(4) . . ?
C41 O1 K1 106.3(4) . . ?
C40 O2 C19 111.9(5) . . ?
C40 O2 K1 117.2(4) . . ?
C19 O2 K1 121.2(3) . . ?
C20 O3 C22 115.6(6) . . ?
C31 O4 C28 112.6(5) . . ?
C31 O4 K1 100.6(3) . . ?
C28 O4 K1 125.7(4) . . ?
C21 O5 C23 113.1(5) . . ?
C26 O6 C24 113.4(5) . . ?
C25 O7 C27 113.9(5) . . ?
C29 O8 C30 108.9(4) . . ?
C35 O9 C33 133.4(5) . . ?
C34 O9 C32 92.2(4) . . ?
C35 O9 K1 105.3(4) . . ?
C33 O9 K1 120.6(3) . . ?
C34 O9 K1 123.5(3) . . ?
C32 O9 K1 125.8(3) . . ?
C38 O10 C37 114.2(4) . . ?
C38 O10 K1 111.2(3) . . ?
C37 O10 K1 110.0(3) . . ?
C39 O11 C36 112.3(6) . . ?
C39 O11 K1 126.4(4) . . ?
C36 O11 K1 114.2(4) . . ?
C63 O12 C42 115.1(5) . . ?
C42 O12 C62 109.3(5) . . ?
C63 O12 K1 106.3(5) . . ?
C42 O12 K1 119.4(2) . . ?
C62 O12 K1 105.6(5) . . ?
C44 O13 C43 107.5(4) . . ?
C43 O13 C45 118.6(4) . . ?
C44 O13 K1 128.5(4) . . ?
C43 O13 K1 117.0(2) . . ?
C45 O13 K1 111.4(4) . . ?
C49 O14 C47 115.7(5) . . ?
C49 O14 K1 112.0(4) . . ?
C47 O14 K1 105.6(4) . . ?
C48 O15 C46 112.8(5) . . ?
C48 O15 K1 113.9(4) . . ?
C46 O15 K1 118.6(4) . . ?
C52 O16 C50 112.8(6) . . ?
C52 O16 K1 118.6(5) . . ?
C50 O16 K1 122.1(4) . . ?
C51 O17 C53 116.1(6) . . ?
C51 O17 K1 110.1(4) . . ?
C53 O17 K1 122.2(4) . . ?
C54 O18 C56 110.7(6) . . ?
C54 O18 K1 113.5(4) . . ?
C56 O18 K1 106.5(4) . . ?
C57 O19 C55 111.7(6) . . ?
C57 O19 K1 111.9(4) . . ?
C55 O19 K1 108.8(4) . . ?
C60 O20 C58 110.2(8) . . ?
C60 O20 K1 122.4(6) . . ?
C58 O20 K1 121.8(6) . . ?
C59 O21 C61 114.1(8) . . ?
C59 O21 K1 120.5(6) . . ?
C61 O21 K1 119.4(6) . . ?
O1 C19 C21 108.0(5) . . ?
C20 C19 O2 114.0(5) . . ?
O3 C20 C19 108.1(6) . . ?
O5 C21 C19 109.1(5) . . ?
O3 C22 C24 109.7(6) . . ?
O5 C23 C25 109.3(5) . . ?
O6 C24 C22 113.2(6) . . ?
O7 C25 C23 113.3(5) . . ?
O6 C26 C28 109.9(6) . . ?
O7 C27 C29 108.1(5) . . ?
O4 C28 C26 106.5(5) . . ?
O8 C29 C27 109.2(5) . . ?
C32 C30 O8 111.0(6) . . ?
O4 C31 C33 125.3(5) . . ?
C30 C32 O9 140.7(7) . . ?
O9 C33 C31 116.2(5) . . ?
C36 C34 O9 113.3(5) . . ?
C37 C35 O9 140.7(8) . . ?
C37 C35 K1 90.5(6) . . ?
O9 C35 K1 52.1(3) . . ?
O11 C36 C34 125.5(7) . . ?
C35 C37 O10 111.2(6) . . ?
O10 C38 C40 108.3(5) . . ?
O11 C39 C41 110.5(6) . . ?
O2 C40 C38 108.7(6) . . ?
O1 C41 C39 110.0(7) . . ?
O12 C42 C43 108.6(4) . . ?
O13 C43 C42 109.4(4) . . ?
O13 C44 C46 105.9(5) . . ?
C47 C45 O13 113.1(6) . . ?
O15 C46 C44 109.4(6) . . ?
C45 C47 O14 108.6(6) . . ?
C50 C48 O15 135.4(8) . . ?
O14 C49 C51 105.2(6) . . ?
C48 C50 O16 103.0(8) . . ?
O17 C51 C49 136.1(6) . . ?
O17 C51 K1 47.4(3) . . ?
C49 C51 K1 90.0(4) . . ?
O16 C52 C54 110.2(7) . . ?
O17 C53 C55 107.6(6) . . ?
O18 C54 C52 109.8(6) . . ?
O19 C55 C53 110.2(6) . . ?
O18 C56 C58 109.4(7) . . ?
O19 C57 C59 110.7(7) . . ?
O20 C58 C56 109.8(8) . . ?
O21 C59 C57 109.1(8) . . ?
O20 C60 C62 113.9(10) . . ?
O21 C61 C63 104.8(9) . . ?
C60 C62 O12 110.5(9) . . ?
O12 C63 C61 115.2(9) . . ?
O12 C63 K1 52.4(4) . . ?
C61 C63 K1 92.2(6) . . ?

_refine_diff_density_max         2.859
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_ajr40
_database_code_depnum_ccdc_archive 'CCDC 1950296'
loop_
_audit_author_name
_audit_author_address
'Austin Ryan'
;University of California Irvine
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2020-01-20 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         ?
_chemical_formula_sum            'C42 H102 Gd K N3 O12 Si6'
_chemical_formula_weight         1206.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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      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                   11.1493(11)
_cell_length_b                   27.059(3)
_cell_length_c                   21.755(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.0069(13)
_cell_angle_gamma                90
_cell_volume                     6368.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9857
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.96

_exptl_crystal_description       Plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             2552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.192
_exptl_absorpt_coefficient_mu    1.269
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3744
_exptl_absorpt_correction_T_max  0.4319
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
79704 Corrected reflections written to file ajr40s.hkl 
Estimated minimum and maximum transmission:  0.3744  0.4319 
The ratio of these values is more reliable than their absolute values! 
Additional spherical absorption correction applied with mu*r =  0.6000 
Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78726
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.223
_diffrn_reflns_theta_max         29.134
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16163
_reflns_number_gt                13374
_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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_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)+(0.0197P)²+17.1322P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         16163
_refine_ls_number_parameters     544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT201_ajr40               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         12 Report
RESPONSE: Disordered atoms were modeled isotropically
;
# end Validation Reply Form 

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 -0.02795(2) 0.72122(2) 0.51033(2) 0.01870(5) Uani 1 1 d . . . . .
Si1 Si 0.13951(9) 0.62055(3) 0.47891(5) 0.0227(2) Uani 1 1 d . . . . .
Si2 Si 0.01698(9) 0.68175(3) 0.36588(4) 0.02109(19) Uani 1 1 d . . . . .
Si3 Si 0.06895(9) 0.76262(3) 0.66487(4) 0.02084(19) Uani 1 1 d . . . . .
Si4 Si 0.23468(8) 0.78876(3) 0.57957(4) 0.01783(18) Uani 1 1 d . . . . .
Si5 Si -0.34397(8) 0.69982(4) 0.46603(4) 0.02024(19) Uani 1 1 d . . . . .
Si6 Si -0.26650(8) 0.80613(3) 0.47685(4) 0.01821(18) Uani 1 1 d . . . . .
N1 N 0.0525(2) 0.66997(10) 0.44538(13) 0.0187(5) Uani 1 1 d . . . . .
N2 N -0.2329(2) 0.74472(10) 0.48093(12) 0.0178(5) Uani 1 1 d . . . . .
N3 N 0.1041(2) 0.76238(10) 0.59263(12) 0.0170(5) Uani 1 1 d . . . . .
C1 C 0.0466(4) 0.56232(14) 0.4756(2) 0.0381(10) Uani 1 1 d . . . . .
H1A H -0.0156 0.5668 0.5002 0.057 Uiso 1 1 calc R U . . .
H1B H 0.1015 0.5349 0.4935 0.057 Uiso 1 1 calc R U . . .
H1C H 0.0053 0.5549 0.4315 0.057 Uiso 1 1 calc R U . . .
C2 C 0.2130(4) 0.63218(14) 0.56504(18) 0.0383(10) Uani 1 1 d . . . . .
H2A H 0.2740 0.6588 0.5689 0.057 Uiso 1 1 calc R U . . .
H2B H 0.2540 0.6020 0.5844 0.057 Uiso 1 1 calc R U . . .
H2C H 0.1492 0.6419 0.5868 0.057 Uiso 1 1 calc R U . . .
C3 C 0.2706(4) 0.60474(15) 0.4421(2) 0.0385(10) Uani 1 1 d . . . . .
H3A H 0.2374 0.5928 0.3988 0.058 Uiso 1 1 calc R U . . .
H3B H 0.3217 0.5789 0.4672 0.058 Uiso 1 1 calc R U . . .
H3C H 0.3210 0.6343 0.4411 0.058 Uiso 1 1 calc R U . . .
C4 C -0.0478(4) 0.62666(14) 0.31604(18) 0.0328(9) Uani 1 1 d . . . . .
H4A H 0.0149 0.6006 0.3219 0.049 Uiso 1 1 calc R U . . .
H4B H -0.0713 0.6363 0.2713 0.049 Uiso 1 1 calc R U . . .
H4C H -0.1207 0.6144 0.3289 0.049 Uiso 1 1 calc R U . . .
C5 C -0.1010(4) 0.73261(14) 0.34585(17) 0.0307(8) Uani 1 1 d . . . . .
H5A H -0.1774 0.7222 0.3568 0.046 Uiso 1 1 calc R U . A 1
H5B H -0.1182 0.7398 0.3004 0.046 Uiso 1 1 calc R U . A 1
H5C H -0.0689 0.7624 0.3699 0.046 Uiso 1 1 calc R U . A 1
C6 C 0.1507(4) 0.70409(16) 0.33500(18) 0.0336(9) Uani 1 1 d . . . . .
H6A H 0.1866 0.7336 0.3586 0.050 Uiso 1 1 calc R U . . .
H6B H 0.1218 0.7123 0.2900 0.050 Uiso 1 1 calc R U . . .
H6C H 0.2136 0.6781 0.3403 0.050 Uiso 1 1 calc R U . . .
C7 C 0.1315(4) 0.70726(15) 0.71438(17) 0.0365(9) Uani 1 1 d . . . . .
H7A H 0.0954 0.6771 0.6925 0.055 Uiso 1 1 calc R U . . .
H7B H 0.1102 0.7096 0.7554 0.055 Uiso 1 1 calc R U . . .
H7C H 0.2216 0.7062 0.7210 0.055 Uiso 1 1 calc R U . . .
C8 C -0.1026(3) 0.76286(15) 0.65649(17) 0.0314(8) Uani 1 1 d . . . . .
H8A H -0.1383 0.7929 0.6342 0.047 Uiso 1 1 calc R U . . .
H8B H -0.1197 0.7621 0.6986 0.047 Uiso 1 1 calc R U . . .
H8C H -0.1393 0.7338 0.6323 0.047 Uiso 1 1 calc R U . . .
C9 C 0.1268(3) 0.81898(14) 0.71414(17) 0.0288(8) Uani 1 1 d . . . . .
H9A H 0.2165 0.8217 0.7200 0.043 Uiso 1 1 calc R U . . .
H9B H 0.1072 0.8160 0.7555 0.043 Uiso 1 1 calc R U . . .
H9C H 0.0867 0.8485 0.6924 0.043 Uiso 1 1 calc R U . . .
C10 C 0.3802(3) 0.77007(14) 0.63898(17) 0.0279(8) Uani 1 1 d . . . . .
H10A H 0.3765 0.7815 0.6812 0.042 Uiso 1 1 calc R U . . .
H10B H 0.4518 0.7850 0.6274 0.042 Uiso 1 1 calc R U . . .
H10C H 0.3882 0.7340 0.6393 0.042 Uiso 1 1 calc R U . . .
C11 C 0.2336(3) 0.85858(13) 0.57989(19) 0.0292(8) Uani 1 1 d . . . . .
H11A H 0.1625 0.8706 0.5475 0.044 Uiso 1 1 calc R U . . .
H11B H 0.3101 0.8709 0.5707 0.044 Uiso 1 1 calc R U . . .
H11C H 0.2278 0.8705 0.6216 0.044 Uiso 1 1 calc R U . . .
C12 C 0.2553(3) 0.77094(14) 0.49931(17) 0.0293(8) Uani 1 1 d . . . . .
H12A H 0.2568 0.7348 0.4960 0.044 Uiso 1 1 calc R U . . .
H12B H 0.3333 0.7846 0.4936 0.044 Uiso 1 1 calc R U . . .
H12C H 0.1864 0.7841 0.4665 0.044 Uiso 1 1 calc R U . . .
C13 C -0.4103(3) 0.68684(14) 0.53581(17) 0.0296(8) Uani 1 1 d . . . . .
H13A H -0.3446 0.6751 0.5714 0.044 Uiso 1 1 calc R U . . .
H13B H -0.4745 0.6614 0.5244 0.044 Uiso 1 1 calc R U . . .
H13C H -0.4465 0.7172 0.5481 0.044 Uiso 1 1 calc R U . . .
C14 C -0.2780(4) 0.63983(14) 0.4450(2) 0.0330(9) Uani 1 1 d . . . . .
H14A H -0.2610 0.6427 0.4030 0.049 Uiso 1 1 calc R U . . .
H14B H -0.3377 0.6131 0.4445 0.049 Uiso 1 1 calc R U . . .
H14C H -0.2011 0.6324 0.4765 0.049 Uiso 1 1 calc R U . . .
C15 C -0.4788(3) 0.71408(15) 0.39747(17) 0.0324(9) Uani 1 1 d . . . . .
H15A H -0.5252 0.7422 0.4084 0.049 Uiso 1 1 calc R U . . .
H15B H -0.5331 0.6852 0.3883 0.049 Uiso 1 1 calc R U . . .
H15C H -0.4484 0.7223 0.3601 0.049 Uiso 1 1 calc R U . . .
C16 C -0.3777(3) 0.82516(14) 0.52530(17) 0.0270(8) Uani 1 1 d . . . . .
H16A H -0.4568 0.8082 0.5095 0.040 Uiso 1 1 calc R U . . .
H16B H -0.3906 0.8610 0.5219 0.040 Uiso 1 1 calc R U . . .
H16C H -0.3435 0.8162 0.5697 0.040 Uiso 1 1 calc R U . . .
C17 C -0.1226(3) 0.84413(12) 0.50619(17) 0.0253(7) Uani 1 1 d . . . . .
H17A H -0.0882 0.8374 0.5513 0.038 Uiso 1 1 calc R U . . .
H17B H -0.1431 0.8793 0.5003 0.038 Uiso 1 1 calc R U . . .
H17C H -0.0616 0.8354 0.4823 0.038 Uiso 1 1 calc R U . . .
C18 C -0.3328(3) 0.82985(14) 0.39426(16) 0.0284(8) Uani 1 1 d . . . . .
H18A H -0.2817 0.8184 0.3662 0.043 Uiso 1 1 calc R U . . .
H18B H -0.3339 0.8661 0.3948 0.043 Uiso 1 1 calc R U . . .
H18C H -0.4173 0.8174 0.3788 0.043 Uiso 1 1 calc R U . . .
K1 K 0.73982(8) 0.53178(3) 0.75905(4) 0.02980(18) Uani 1 1 d . . . . .
O1 O 0.7900(8) 0.5525(3) 0.9097(4) 0.037(2) Uiso 0.5 1 d . . P B 2
O2 O 0.7768(6) 0.5570(3) 0.8963(3) 0.0211(17) Uiso 0.5 1 d . . P B 1
O3 O 0.6199(6) 0.4934(2) 0.9549(3) 0.0430(16) Uiso 0.5 1 d . . P B 1
O8 O 0.4704(7) 0.5842(3) 0.7694(4) 0.0367(18) Uiso 0.4 1 d . . P B 1
O4 O 0.6075(5) 0.48711(19) 0.9262(3) 0.0262(11) Uiso 0.5 1 d . . P B 2
O5 O 0.3894(5) 0.5337(2) 0.8663(3) 0.0295(12) Uiso 0.5 1 d . . P B 1
O6 O 0.3754(5) 0.52416(19) 0.8382(3) 0.0244(11) Uiso 0.5 1 d . . P B 2
O7 O 0.4716(4) 0.60408(16) 0.77736(19) 0.0182(8) Uiso 0.6 1 d . . P B 2
O9 O 0.6484(2) 0.62635(9) 0.70862(11) 0.0241(5) Uiso 1 1 d . . . . .
O11 O 0.8511(4) 0.62337(16) 0.8128(2) 0.0178(10) Uiso 0.6 1 d . . P B 1
O10 O 0.8270(8) 0.6258(3) 0.8261(4) 0.033(2) Uiso 0.4 1 d . . P B 2
O12 O 0.9851(3) 0.50440(11) 0.83078(14) 0.0405(7) Uiso 1 1 d . . . . .
O13 O 0.8281(3) 0.42562(11) 0.78865(14) 0.0395(7) Uiso 1 1 d . . . . .
O15 O 0.5687(6) 0.4497(2) 0.7700(3) 0.0440(15) Uiso 0.5 1 d . . P B 2
O14 O 0.5825(7) 0.4353(3) 0.7445(4) 0.0495(17) Uiso 0.5 1 d . . P B 1
O16 O 0.5049(8) 0.5039(3) 0.6622(4) 0.050(2) Uiso 0.5 1 d . . P B 1
O17 O 0.5326(7) 0.5149(3) 0.6579(4) 0.0405(19) Uiso 0.5 1 d . . P B 2
O18 O 0.7151(6) 0.5279(2) 0.6195(3) 0.0304(15) Uiso 0.5 1 d . . P B 1
O19 O 0.7598(7) 0.5314(2) 0.6235(3) 0.0363(16) Uiso 0.5 1 d . . P B 2
O21 O 0.9399(6) 0.5548(2) 0.7058(3) 0.0313(17) Uiso 0.5 1 d . . P B 1
O20 O 0.9704(8) 0.5524(3) 0.7216(4) 0.041(2) Uiso 0.5 1 d . . P B 2
C19 C 0.8173(4) 0.51684(17) 0.9470(2) 0.0426(10) Uiso 1 1 d . . . . .
H19A H 0.8991 0.5039 0.9445 0.051 Uiso 0.5 1 calc R U P B 1
H19B H 0.8265 0.5318 0.9894 0.051 Uiso 0.5 1 calc R U P B 1
H19C H 0.8087 0.5263 0.9896 0.051 Uiso 0.5 1 calc R U P B 2
H19D H 0.9039 0.5065 0.9504 0.051 Uiso 0.5 1 calc R U P B 2
C20 C 0.7283(9) 0.4753(4) 0.9395(5) 0.036(3) Uiso 0.5 1 d . . P B 1
H20A H 0.7088 0.4630 0.8953 0.043 Uiso 0.5 1 calc R U P B 1
H20B H 0.7639 0.4478 0.9681 0.043 Uiso 0.5 1 calc R U P B 1
C21 C 0.7281(8) 0.4741(3) 0.9203(5) 0.027(2) Uiso 0.5 1 d . . P B 2
H21A H 0.7270 0.4684 0.8753 0.032 Uiso 0.5 1 calc R U P B 2
H21B H 0.7559 0.4434 0.9442 0.032 Uiso 0.5 1 calc R U P B 2
C22 C 0.5098(10) 0.4669(4) 0.9269(6) 0.061(3) Uiso 0.5 1 d . . P B 1
H22A H 0.4998 0.4387 0.9543 0.073 Uiso 0.5 1 calc R U P B 1
H22B H 0.5145 0.4538 0.8851 0.073 Uiso 0.5 1 calc R U P B 1
C23 C 0.5132(7) 0.4574(3) 0.8897(4) 0.0278(15) Uiso 0.5 1 d . . P B 2
H23A H 0.5112 0.4252 0.9109 0.033 Uiso 0.5 1 calc R U P B 2
H23B H 0.5294 0.4513 0.8476 0.033 Uiso 0.5 1 calc R U P B 2
C24 C 0.4016(10) 0.5014(4) 0.9193(5) 0.054(2) Uiso 0.5 1 d . . P B 1
H24A H 0.3249 0.4817 0.9141 0.064 Uiso 0.5 1 calc R U P B 1
H24B H 0.4113 0.5214 0.9583 0.064 Uiso 0.5 1 calc R U P B 1
C25 C 0.3899(7) 0.4834(3) 0.8820(4) 0.0288(16) Uiso 0.5 1 d . . P B 2
H25A H 0.3224 0.4593 0.8666 0.035 Uiso 0.5 1 calc R U P B 2
H25B H 0.3826 0.4957 0.9238 0.035 Uiso 0.5 1 calc R U P B 2
C26 C 0.4705(9) 0.5743(3) 0.8795(4) 0.033(2) Uiso 0.5 1 d . . P B 1
H26A H 0.5570 0.5628 0.8862 0.040 Uiso 0.5 1 calc R U P B 1
H26B H 0.4616 0.5910 0.9186 0.040 Uiso 0.5 1 calc R U P B 1
C27 C 0.4284(8) 0.5688(3) 0.8699(4) 0.0267(18) Uiso 0.5 1 d . . P B 2
H27A H 0.5189 0.5649 0.8858 0.032 Uiso 0.5 1 calc R U P B 2
H27B H 0.3925 0.5757 0.9064 0.032 Uiso 0.5 1 calc R U P B 2
C28 C 0.4407(11) 0.6095(4) 0.8253(5) 0.045(3) Uiso 0.5 1 d . . P B 1
H28A H 0.4904 0.6400 0.8358 0.054 Uiso 0.5 1 calc R U P B 1
H28B H 0.3521 0.6185 0.8157 0.054 Uiso 0.5 1 calc R U P B 1
C29 C 0.4009(9) 0.6109(3) 0.8235(4) 0.0241(18) Uiso 0.5 1 d . . P B 2
H29A H 0.3116 0.6116 0.8025 0.029 Uiso 0.5 1 calc R U P B 2
H29B H 0.4231 0.6427 0.8458 0.029 Uiso 0.5 1 calc R U P B 2
C30 C 0.4465(5) 0.64227(19) 0.7318(2) 0.0169(10) Uiso 0.6 1 d . . P B 2
H30A H 0.3652 0.6365 0.7022 0.020 Uiso 0.6 1 calc R U P B 2
H30B H 0.4430 0.6743 0.7533 0.020 Uiso 0.6 1 calc R U P B 2
C31 C 0.4413(12) 0.6092(5) 0.7115(6) 0.052(3) Uiso 0.4 1 d . . P B 1
H31A H 0.3944 0.5851 0.6807 0.063 Uiso 0.4 1 calc R U P B 1
H31B H 0.3812 0.6350 0.7163 0.063 Uiso 0.4 1 calc R U P B 1
C32 C 0.5280(12) 0.6439(5) 0.7019(6) 0.045(3) Uiso 0.4 1 d . . P B 2
H32A H 0.5370 0.6798 0.6955 0.054 Uiso 0.4 1 calc R U P B 2
H32B H 0.4846 0.6310 0.6597 0.054 Uiso 0.4 1 calc R U P B 2
C33 C 0.5188(5) 0.6316(2) 0.6815(3) 0.0198(12) Uiso 0.6 1 d . . P B 1
H33A H 0.4991 0.6673 0.6787 0.024 Uiso 0.6 1 calc R U P B 1
H33B H 0.5012 0.6187 0.6376 0.024 Uiso 0.6 1 calc R U P B 1
C34 C 0.7044(6) 0.6725(2) 0.7329(3) 0.0206(12) Uiso 0.6 1 d . . P B 2
H34A H 0.7485 0.6863 0.7023 0.025 Uiso 0.6 1 calc R U P B 2
H34B H 0.6382 0.6961 0.7360 0.025 Uiso 0.6 1 calc R U P B 2
C35 C 0.7454(13) 0.6599(5) 0.7277(7) 0.055(3) Uiso 0.4 1 d . . P B 1
H35A H 0.7687 0.6678 0.6877 0.066 Uiso 0.4 1 calc R U P B 1
H35B H 0.7037 0.6899 0.7381 0.066 Uiso 0.4 1 calc R U P B 1
C36 C 0.7862(14) 0.6689(6) 0.7913(7) 0.067(4) Uiso 0.4 1 d . . P B 2
H36A H 0.7512 0.6900 0.8199 0.081 Uiso 0.4 1 calc R U P B 2
H36B H 0.8622 0.6859 0.7867 0.081 Uiso 0.4 1 calc R U P B 2
C37 C 0.8398(5) 0.66016(19) 0.7651(2) 0.0149(10) Uiso 0.6 1 d . . P B 1
H37A H 0.8515 0.6930 0.7857 0.018 Uiso 0.6 1 calc R U P B 1
H37B H 0.9068 0.6555 0.7430 0.018 Uiso 0.6 1 calc R U P B 1
C38 C 0.7984(6) 0.6400(2) 0.8632(4) 0.0162(13) Uiso 0.5 1 d . . P B 1
H38A H 0.7071 0.6414 0.8486 0.019 Uiso 0.5 1 calc R U P B 1
H38B H 0.8292 0.6735 0.8772 0.019 Uiso 0.5 1 calc R U P B 1
C39 C 0.8266(10) 0.6341(4) 0.8858(5) 0.048(3) Uiso 0.5 1 d . . P B 2
H39A H 0.7411 0.6414 0.8887 0.058 Uiso 0.5 1 calc R U P B 2
H39B H 0.8781 0.6635 0.9011 0.058 Uiso 0.5 1 calc R U P B 2
C40 C 0.8357(7) 0.6041(3) 0.9164(3) 0.0180(14) Uiso 0.5 1 d . . P B 1
H40A H 0.9267 0.6002 0.9278 0.022 Uiso 0.5 1 calc R U P B 1
H40B H 0.8099 0.6164 0.9540 0.022 Uiso 0.5 1 calc R U P B 1
C41 C 0.8737(9) 0.5921(4) 0.9262(5) 0.040(2) Uiso 0.5 1 d . . P B 2
H41A H 0.9559 0.5824 0.9205 0.048 Uiso 0.5 1 calc R U P B 2
H41B H 0.8826 0.6011 0.9712 0.048 Uiso 0.5 1 calc R U P B 2
C42 C 1.0311(4) 0.45612(17) 0.8235(2) 0.0464(11) Uiso 1 1 d . . . . .
H42A H 1.1119 0.4513 0.8541 0.056 Uiso 1 1 calc R U . . .
H42B H 1.0431 0.4521 0.7802 0.056 Uiso 1 1 calc R U . . .
C43 C 0.9412(4) 0.41914(18) 0.8350(2) 0.0455(11) Uiso 1 1 d . . . . .
H43A H 0.9734 0.3854 0.8321 0.055 Uiso 1 1 calc R U . . .
H43B H 0.9275 0.4236 0.8780 0.055 Uiso 1 1 calc R U . . .
C44 C 0.7567(9) 0.3856(3) 0.7947(4) 0.0243(19) Uiso 0.5 1 d . . P B 1
H44A H 0.7326 0.3866 0.8356 0.029 Uiso 0.5 1 calc R U P B 1
H44B H 0.8018 0.3544 0.7923 0.029 Uiso 0.5 1 calc R U P B 1
C45 C 0.7216(11) 0.3903(4) 0.7848(6) 0.048(3) Uiso 0.5 1 d . . P B 2
H45A H 0.7446 0.3576 0.7706 0.058 Uiso 0.5 1 calc R U P B 2
H45B H 0.7072 0.3861 0.8276 0.058 Uiso 0.5 1 calc R U P B 2
C46 C 0.6474(9) 0.3895(4) 0.7413(5) 0.041(2) Uiso 0.5 1 d . . P B 1
H46A H 0.6734 0.3882 0.7009 0.049 Uiso 0.5 1 calc R U P B 1
H46B H 0.5914 0.3613 0.7422 0.049 Uiso 0.5 1 calc R U P B 1
C47 C 0.6090(9) 0.4064(4) 0.7424(5) 0.041(2) Uiso 0.5 1 d . . P B 2
H47A H 0.5455 0.3802 0.7369 0.050 Uiso 0.5 1 calc R U P B 2
H47B H 0.6236 0.4144 0.7003 0.050 Uiso 0.5 1 calc R U P B 2
C48 C 0.4663(10) 0.4369(4) 0.6985(5) 0.053(2) Uiso 0.5 1 d . . P B 1
H48A H 0.4677 0.4094 0.6685 0.064 Uiso 0.5 1 calc R U P B 1
H48B H 0.4023 0.4283 0.7213 0.064 Uiso 0.5 1 calc R U P B 1
C49 C 0.4462(10) 0.4625(4) 0.7406(5) 0.057(3) Uiso 0.5 1 d . . P B 2
H49A H 0.3971 0.4318 0.7300 0.069 Uiso 0.5 1 calc R U P B 2
H49B H 0.4111 0.4814 0.7710 0.069 Uiso 0.5 1 calc R U P B 2
C50 C 0.4276(14) 0.4736(6) 0.6658(7) 0.080(4) Uiso 0.5 1 d . . P B 1
H50A H 0.3871 0.4623 0.6224 0.095 Uiso 0.5 1 calc R U P B 1
H50B H 0.3637 0.4898 0.6834 0.095 Uiso 0.5 1 calc R U P B 1
C51 C 0.4356(11) 0.4865(5) 0.6933(6) 0.056(3) Uiso 0.5 1 d . . P B 2
H51A H 0.3775 0.5130 0.6982 0.067 Uiso 0.5 1 calc R U P B 2
H51B H 0.3877 0.4646 0.6598 0.067 Uiso 0.5 1 calc R U P B 2
C52 C 0.5112(10) 0.4994(4) 0.6020(5) 0.038(2) Uiso 0.5 1 d . . P B 1
H52A H 0.4270 0.5031 0.5743 0.045 Uiso 0.5 1 calc R U P B 1
H52B H 0.5407 0.4658 0.5955 0.045 Uiso 0.5 1 calc R U P B 1
C53 C 0.5423(13) 0.5088(5) 0.5936(6) 0.058(3) Uiso 0.5 1 d . . P B 2
H53A H 0.4623 0.5167 0.5638 0.070 Uiso 0.5 1 calc R U P B 2
H53B H 0.5643 0.4742 0.5862 0.070 Uiso 0.5 1 calc R U P B 2
C54 C 0.5922(9) 0.5353(4) 0.5828(4) 0.0332(19) Uiso 0.5 1 d . . P B 1
H54A H 0.5892 0.5313 0.5373 0.040 Uiso 0.5 1 calc R U P B 1
H54B H 0.5646 0.5693 0.5895 0.040 Uiso 0.5 1 calc R U P B 1
C55 C 0.6390(10) 0.5427(4) 0.5834(5) 0.040(2) Uiso 0.5 1 d . . P B 2
H55A H 0.6431 0.5408 0.5385 0.048 Uiso 0.5 1 calc R U P B 2
H55B H 0.6164 0.5770 0.5918 0.048 Uiso 0.5 1 calc R U P B 2
C56 C 0.7991(10) 0.5623(4) 0.6037(5) 0.041(2) Uiso 0.5 1 d . . P B 1
H56A H 0.7769 0.5961 0.6142 0.049 Uiso 0.5 1 calc R U P B 1
H56B H 0.7928 0.5609 0.5575 0.049 Uiso 0.5 1 calc R U P B 1
C57 C 0.8490(11) 0.5631(4) 0.6151(5) 0.043(2) Uiso 0.5 1 d . . P B 2
H57A H 0.8284 0.5971 0.6259 0.052 Uiso 0.5 1 calc R U P B 2
H57B H 0.8528 0.5627 0.5701 0.052 Uiso 0.5 1 calc R U P B 2
C58 C 0.9295(10) 0.5513(4) 0.6387(5) 0.040(2) Uiso 0.5 1 d . . P B 1
H58A H 0.9527 0.5176 0.6280 0.048 Uiso 0.5 1 calc R U P B 1
H58B H 0.9865 0.5751 0.6261 0.048 Uiso 0.5 1 calc R U P B 1
C59 C 0.9717(10) 0.5486(4) 0.6560(5) 0.047(3) Uiso 0.5 1 d . . P B 2
H59A H 0.9912 0.5143 0.6463 0.056 Uiso 0.5 1 calc R U P B 2
H59B H 1.0367 0.5705 0.6471 0.056 Uiso 0.5 1 calc R U P B 2
C60 C 1.0644(9) 0.5468(3) 0.7413(5) 0.032(2) Uiso 0.5 1 d . . P B 1
H60A H 1.1183 0.5736 0.7327 0.038 Uiso 0.5 1 calc R U P B 1
H60B H 1.0954 0.5151 0.7284 0.038 Uiso 0.5 1 calc R U P B 1
C61 C 1.0837(10) 0.5447(4) 0.7655(6) 0.051(3) Uiso 0.5 1 d . . P B 2
H61A H 1.1396 0.5729 0.7642 0.061 Uiso 0.5 1 calc R U P B 2
H61B H 1.1232 0.5144 0.7542 0.061 Uiso 0.5 1 calc R U P B 2
C62 C 1.0673(7) 0.5455(3) 0.8097(4) 0.0253(18) Uiso 0.5 1 d . . P B 1
H62A H 1.0401 0.5782 0.8219 0.030 Uiso 0.5 1 calc R U P B 1
H62B H 1.1540 0.5407 0.8338 0.030 Uiso 0.5 1 calc R U P B 1
C63 C 1.0647(9) 0.5396(4) 0.8305(5) 0.039(2) Uiso 0.5 1 d . . P B 2
H63A H 1.1441 0.5317 0.8607 0.046 Uiso 0.5 1 calc R U P B 2
H63B H 1.0333 0.5711 0.8438 0.046 Uiso 0.5 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
Gd1 N2 2.308(3) . ?
Gd1 N1 2.310(3) . ?
Gd1 N3 2.310(3) . ?
Gd1 Si6 3.4562(9) . ?
Gd1 Si3 3.4595(10) . ?
Si1 N1 1.708(3) . ?
Si1 C3 1.878(4) . ?
Si1 C1 1.878(4) . ?
Si1 C2 1.881(4) . ?
Si2 N1 1.708(3) . ?
Si2 C6 1.878(4) . ?
Si2 C5 1.881(4) . ?
Si2 C4 1.882(4) . ?
Si3 N3 1.709(3) . ?
Si3 C8 1.877(4) . ?
Si3 C7 1.878(4) . ?
Si3 C9 1.886(4) . ?
Si4 N3 1.706(3) . ?
Si4 C12 1.878(4) . ?
Si4 C10 1.883(3) . ?
Si4 C11 1.889(4) . ?
Si5 N2 1.709(3) . ?
Si5 C13 1.876(4) . ?
Si5 C15 1.884(4) . ?
Si5 C14 1.884(4) . ?
Si6 N2 1.701(3) . ?
Si6 C17 1.882(4) . ?
Si6 C18 1.883(3) . ?
Si6 C16 1.883(3) . ?
K1 O17 2.816(8) . ?
K1 O21 2.822(7) . ?
K1 O9 2.872(3) . ?
K1 O11 2.889(4) . ?
K1 O12 2.898(3) . ?
K1 O20 2.933(8) . ?
K1 O15 2.976(7) . ?
K1 O10 2.976(8) . ?
K1 O18 2.984(6) . ?
K1 O2 2.993(7) . ?
K1 O19 3.010(7) . ?
K1 O16 3.033(9) . ?
O1 C19 1.249(9) . ?
O1 C41 1.410(12) . ?
O2 C40 1.452(10) . ?
O2 C19 1.536(8) . ?
O3 C20 1.417(12) . ?
O3 C22 1.426(13) . ?
O8 C31 1.395(14) . ?
O8 C28 1.500(13) . ?
O4 C23 1.406(9) . ?
O4 C21 1.425(10) . ?
O5 C26 1.408(11) . ?
O5 C24 1.427(11) . ?
O6 C25 1.440(9) . ?
O6 C27 1.444(10) . ?
O7 C30 1.412(6) . ?
O7 C29 1.429(9) . ?
O9 C35 1.395(14) . ?
O9 C32 1.398(13) . ?
O9 C33 1.430(6) . ?
O9 C34 1.439(6) . ?
O11 C37 1.422(6) . ?
O11 C38 1.436(8) . ?
O10 C39 1.318(13) . ?
O10 C36 1.406(16) . ?
O12 C63 1.303(10) . ?
O12 C42 1.426(5) . ?
O12 C62 1.578(9) . ?
O13 C44 1.369(9) . ?
O13 C43 1.422(5) . ?
O13 C45 1.511(12) . ?
O15 C49 1.404(12) . ?
O15 C47 1.436(13) . ?
O14 C48 1.434(12) . ?
O14 C46 1.444(12) . ?
O16 C50 1.206(15) . ?
O16 C52 1.333(12) . ?
O17 C53 1.439(14) . ?
O17 C51 1.660(14) . ?
O18 C56 1.420(12) . ?
O18 C54 1.422(11) . ?
O19 C57 1.358(12) . ?
O19 C55 1.449(12) . ?
O21 C60 1.432(11) . ?
O21 C58 1.437(12) . ?
O20 C61 1.404(13) . ?
O20 C59 1.433(13) . ?
C19 C20 1.482(11) . ?
C19 C21 1.543(10) . ?
C22 C24 1.501(14) . ?
C23 C25 1.516(10) . ?
C26 C28 1.488(14) . ?
C27 C29 1.503(12) . ?
C30 C32 1.240(13) . ?
C31 C33 1.348(14) . ?
C34 C36 1.378(16) . ?
C35 C37 1.164(14) . ?
C38 C40 1.490(10) . ?
C39 C41 1.454(14) . ?
C42 C43 1.480(6) . ?
C44 C46 1.470(13) . ?
C45 C47 1.435(15) . ?
C48 C50 1.237(17) . ?
C49 C51 1.197(14) . ?
C52 C54 1.455(13) . ?
C53 C55 1.473(15) . ?
C56 C58 1.499(14) . ?
C57 C59 1.492(14) . ?
C60 C62 1.483(12) . ?
C61 C63 1.486(14) . ?

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
N2 Gd1 N1 120.05(9) . . ?
N2 Gd1 N3 118.97(9) . . ?
N1 Gd1 N3 119.63(9) . . ?
N2 Gd1 Si6 25.68(7) . . ?
N1 Gd1 Si6 131.53(7) . . ?
N3 Gd1 Si6 98.99(7) . . ?
N2 Gd1 Si3 103.61(7) . . ?
N1 Gd1 Si3 135.45(7) . . ?
N3 Gd1 Si3 25.87(7) . . ?
Si6 Gd1 Si3 91.88(2) . . ?
N1 Si1 C3 114.61(17) . . ?
N1 Si1 C1 112.93(17) . . ?
C3 Si1 C1 105.77(19) . . ?
N1 Si1 C2 111.08(15) . . ?
C3 Si1 C2 105.5(2) . . ?
C1 Si1 C2 106.3(2) . . ?
N1 Si2 C6 114.38(16) . . ?
N1 Si2 C5 110.42(15) . . ?
C6 Si2 C5 104.66(19) . . ?
N1 Si2 C4 113.47(16) . . ?
C6 Si2 C4 106.03(18) . . ?
C5 Si2 C4 107.27(18) . . ?
N3 Si3 C8 111.45(15) . . ?
N3 Si3 C7 112.85(16) . . ?
C8 Si3 C7 106.67(19) . . ?
N3 Si3 C9 113.75(15) . . ?
C8 Si3 C9 104.64(18) . . ?
C7 Si3 C9 106.89(18) . . ?
N3 Si3 Gd1 36.14(9) . . ?
C8 Si3 Gd1 80.54(12) . . ?
C7 Si3 Gd1 106.52(13) . . ?
C9 Si3 Gd1 142.91(12) . . ?
N3 Si4 C12 110.41(15) . . ?
N3 Si4 C10 113.69(15) . . ?
C12 Si4 C10 106.87(17) . . ?
N3 Si4 C11 114.29(15) . . ?
C12 Si4 C11 105.22(17) . . ?
C10 Si4 C11 105.73(17) . . ?
N2 Si5 C13 112.90(15) . . ?
N2 Si5 C15 114.05(16) . . ?
C13 Si5 C15 106.47(17) . . ?
N2 Si5 C14 110.55(15) . . ?
C13 Si5 C14 106.80(18) . . ?
C15 Si5 C14 105.53(18) . . ?
N2 Si6 C17 110.91(14) . . ?
N2 Si6 C18 114.43(15) . . ?
C17 Si6 C18 104.06(17) . . ?
N2 Si6 C16 113.86(16) . . ?
C17 Si6 C16 106.48(17) . . ?
C18 Si6 C16 106.34(16) . . ?
N2 Si6 Gd1 36.00(9) . . ?
C17 Si6 Gd1 75.07(11) . . ?
C18 Si6 Gd1 122.15(12) . . ?
C16 Si6 Gd1 129.88(12) . . ?
Si2 N1 Si1 123.15(16) . . ?
Si2 N1 Gd1 118.56(13) . . ?
Si1 N1 Gd1 118.23(14) . . ?
Si6 N2 Si5 122.96(16) . . ?
Si6 N2 Gd1 118.33(14) . . ?
Si5 N2 Gd1 118.70(14) . . ?
Si4 N3 Si3 123.12(16) . . ?
Si4 N3 Gd1 118.82(14) . . ?
Si3 N3 Gd1 118.00(14) . . ?
O17 K1 O9 72.43(16) . . ?
O21 K1 O9 83.61(15) . . ?
O21 K1 O11 70.84(17) . . ?
O9 K1 O11 57.88(10) . . ?
O17 K1 O12 150.25(17) . . ?
O21 K1 O12 62.66(16) . . ?
O9 K1 O12 129.40(8) . . ?
O11 K1 O12 75.19(11) . . ?
O17 K1 O20 115.0(2) . . ?
O9 K1 O20 88.74(16) . . ?
O12 K1 O20 54.67(17) . . ?
O17 K1 O15 61.3(2) . . ?
O9 K1 O15 121.38(14) . . ?
O12 K1 O15 107.81(14) . . ?
O20 K1 O15 141.9(2) . . ?
O17 K1 O10 129.1(2) . . ?
O9 K1 O10 57.96(16) . . ?
O12 K1 O10 78.50(17) . . ?
O20 K1 O10 76.7(2) . . ?
O15 K1 O10 137.6(2) . . ?
O21 K1 O18 58.5(2) . . ?
O9 K1 O18 72.88(13) . . ?
O11 K1 O18 111.53(15) . . ?
O12 K1 O18 112.45(15) . . ?
O21 K1 O2 115.3(2) . . ?
O9 K1 O2 97.38(14) . . ?
O11 K1 O2 57.22(16) . . ?
O12 K1 O2 68.70(15) . . ?
O18 K1 O2 168.50(18) . . ?
O17 K1 O19 58.4(2) . . ?
O9 K1 O19 74.47(14) . . ?
O12 K1 O19 104.04(15) . . ?
O20 K1 O19 56.7(2) . . ?
O15 K1 O19 106.1(2) . . ?
O10 K1 O19 113.0(2) . . ?
O21 K1 O16 113.9(2) . . ?
O9 K1 O16 77.86(17) . . ?
O11 K1 O16 135.15(18) . . ?
O12 K1 O16 148.67(17) . . ?
O18 K1 O16 55.4(2) . . ?
O2 K1 O16 129.6(2) . . ?
C19 O1 C41 112.3(8) . . ?
C19 O1 K1 118.7(5) . . ?
C41 O1 K1 109.3(6) . . ?
C40 O2 C19 111.9(6) . . ?
C40 O2 K1 116.3(5) . . ?
C19 O2 K1 120.0(4) . . ?
C20 O3 C22 114.9(8) . . ?
C31 O8 C28 117.6(9) . . ?
C31 O8 K1 99.2(6) . . ?
C28 O8 K1 128.3(6) . . ?
C23 O4 C21 113.7(6) . . ?
C26 O5 C24 112.5(7) . . ?
C25 O6 C27 111.0(6) . . ?
C30 O7 C29 110.4(5) . . ?
C35 O9 C33 133.8(7) . . ?
C32 O9 C34 93.7(6) . . ?
C35 O9 K1 106.8(6) . . ?
C32 O9 K1 125.8(6) . . ?
C33 O9 K1 118.4(3) . . ?
C34 O9 K1 123.5(3) . . ?
C37 O11 C38 110.9(5) . . ?
C37 O11 K1 110.6(3) . . ?
C38 O11 K1 111.3(4) . . ?
C39 O10 C36 108.1(10) . . ?
C39 O10 K1 123.4(7) . . ?
C36 O10 K1 114.9(8) . . ?
C63 O12 C42 114.0(5) . . ?
C42 O12 C62 111.4(4) . . ?
C63 O12 K1 111.4(5) . . ?
C42 O12 K1 119.5(3) . . ?
C62 O12 K1 101.6(3) . . ?
C44 O13 C43 105.7(5) . . ?
C43 O13 C45 120.8(5) . . ?
C44 O13 K1 126.8(4) . . ?
C43 O13 K1 116.8(2) . . ?
C45 O13 K1 112.0(5) . . ?
C49 O15 C47 112.3(8) . . ?
C49 O15 K1 110.5(6) . . ?
C47 O15 K1 107.6(5) . . ?
C48 O14 C46 111.7(8) . . ?
C48 O14 K1 115.9(6) . . ?
C46 O14 K1 116.5(5) . . ?
C50 O16 C52 102.2(11) . . ?
C50 O16 K1 129.4(9) . . ?
C52 O16 K1 117.6(7) . . ?
C53 O17 C51 127.5(9) . . ?
C53 O17 K1 122.5(7) . . ?
C51 O17 K1 102.5(5) . . ?
C56 O18 C54 112.0(7) . . ?
C56 O18 K1 108.6(5) . . ?
C54 O18 K1 113.9(5) . . ?
C57 O19 C55 113.0(8) . . ?
C57 O19 K1 111.1(6) . . ?
C55 O19 K1 108.1(5) . . ?
C60 O21 C58 111.5(7) . . ?
C60 O21 K1 120.3(5) . . ?
C58 O21 K1 121.6(6) . . ?
C61 O20 C59 116.3(9) . . ?
C61 O20 K1 119.2(6) . . ?
C59 O20 K1 118.9(6) . . ?
C20 C19 O2 112.7(6) . . ?
O1 C19 C21 107.5(6) . . ?
O3 C20 C19 107.4(7) . . ?
O4 C21 C19 108.6(6) . . ?
O3 C22 C24 108.7(9) . . ?
O4 C23 C25 109.4(6) . . ?
O5 C24 C22 112.8(9) . . ?
O6 C25 C23 112.4(6) . . ?
O5 C26 C28 109.1(8) . . ?
O6 C27 C29 108.7(7) . . ?
C26 C28 O8 107.5(9) . . ?
O7 C29 C27 108.4(7) . . ?
C32 C30 O7 110.4(7) . . ?
C33 C31 O8 128.2(11) . . ?
C30 C32 O9 137.7(11) . . ?
C31 C33 O9 117.3(7) . . ?
C36 C34 O9 114.1(8) . . ?
C37 C35 O9 135.7(12) . . ?
C37 C35 K1 85.8(8) . . ?
O9 C35 K1 51.0(5) . . ?
C34 C36 O10 127.7(12) . . ?
C35 C37 O11 114.3(8) . . ?
O11 C38 C40 107.4(5) . . ?
O10 C39 C41 112.0(9) . . ?
O2 C40 C38 108.5(6) . . ?
O1 C41 C39 108.7(9) . . ?
O12 C42 C43 108.9(4) . . ?
O13 C43 C42 108.5(4) . . ?
O13 C44 C46 104.8(7) . . ?
C47 C45 O13 113.3(9) . . ?
O14 C46 C44 110.7(8) . . ?
C45 C47 O15 107.1(9) . . ?
C50 C48 O14 123.8(11) . . ?
C51 C49 O15 114.1(10) . . ?
O16 C50 C48 115.3(14) . . ?
C49 C51 O17 135.2(11) . . ?
O16 C52 C54 113.9(9) . . ?
O16 C52 C50 36.6(6) . . ?
C54 C52 C50 150.3(9) . . ?
O17 C53 C55 107.8(10) . . ?
O18 C54 C52 109.0(8) . . ?
O19 C55 C53 112.7(9) . . ?
O18 C56 C58 111.3(8) . . ?
O19 C57 C59 110.5(9) . . ?
O21 C58 C56 109.5(8) . . ?
O20 C59 C57 110.2(9) . . ?
O21 C60 C62 109.1(7) . . ?
O20 C61 C63 110.5(9) . . ?
C60 C62 O12 115.7(6) . . ?
O12 C63 C61 109.0(8) . . ?

_refine_diff_density_max         1.009
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_ajr23
_database_code_depnum_ccdc_archive 'CCDC 1950291'
loop_
_audit_author_name
_audit_author_address
'Austin Ryan'
;University of California Irvine
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2020-01-20 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         ?
_chemical_formula_sum            'C42 H102 K N3 O12 Si6 Tb'
_chemical_formula_weight         1207.82

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'
K K 0.2009 0.2494 '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'
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      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                   11.1324(18)
_cell_length_b                   27.081(4)
_cell_length_c                   21.775(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.924(2)
_cell_angle_gamma                90
_cell_volume                     6372.0(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9573
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.77

_exptl_crystal_description       irregular
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             2556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.227
_exptl_absorpt_coefficient_mu    1.337
_shelx_estimated_absorpt_T_min   0.653
_shelx_estimated_absorpt_T_max   0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3744
_exptl_absorpt_correction_T_max  0.4318
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
   79507 Corrected reflections written to file ajr23s.hkl 
 Estimated minimum and maximum transmission:  0.3744  0.4318 
 The ratio of these values is more reliable than their absolute values! 
 Additional spherical absorption correction applied with mu*r =  0.6000 
 Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78537
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.786
_diffrn_reflns_theta_max         29.178
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16174
_reflns_number_gt                13695
_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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_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)+(0.0338P)²+9.4743P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         16174
_refine_ls_number_parameters     544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT201_ajr23               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         12 Report
RESPONSE: Disordered atoms were modeled isotropically
;
# end Validation Reply Form

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 -0.02791(2) 0.71984(2) 0.51165(2) 0.02310(4) Uani 1 1 d . . . . .
Si1 Si 0.13965(7) 0.62073(2) 0.47911(4) 0.02465(15) Uani 1 1 d . . . . .
Si2 Si 0.01854(6) 0.68270(3) 0.36680(3) 0.02242(14) Uani 1 1 d . . . . .
Si3 Si 0.06930(7) 0.76211(3) 0.66456(3) 0.02397(14) Uani 1 1 d . . . . .
Si4 Si 0.23418(6) 0.78855(2) 0.57899(3) 0.02084(13) Uani 1 1 d . . . . .
Si5 Si -0.34248(6) 0.69954(3) 0.46611(3) 0.02148(14) Uani 1 1 d . . . . .
Si6 Si -0.26407(6) 0.80574(2) 0.47649(3) 0.01940(13) Uani 1 1 d . . . . .
N1 N 0.05329(19) 0.67043(7) 0.44609(9) 0.0199(4) Uani 1 1 d . . . . .
N2 N -0.23060(18) 0.74425(7) 0.48093(9) 0.0186(4) Uani 1 1 d . . . . .
N3 N 0.10356(18) 0.76185(7) 0.59194(9) 0.0192(4) Uani 1 1 d . . . . .
C1 C 0.0452(3) 0.56303(10) 0.47578(16) 0.0385(7) Uani 1 1 d . . . . .
H1A H -0.0158 0.5675 0.5011 0.058 Uiso 1 1 calc R U . . .
H1B H 0.0997 0.5353 0.4927 0.058 Uiso 1 1 calc R U . . .
H1C H 0.0023 0.5561 0.4318 0.058 Uiso 1 1 calc R U . . .
C2 C 0.2150(3) 0.63218(11) 0.56481(15) 0.0441(8) Uani 1 1 d . . . . .
H2A H 0.2764 0.6586 0.5683 0.066 Uiso 1 1 calc R U . . .
H2B H 0.2560 0.6019 0.5838 0.066 Uiso 1 1 calc R U . . .
H2C H 0.1520 0.6420 0.5870 0.066 Uiso 1 1 calc R U . . .
C3 C 0.2697(3) 0.60465(12) 0.44156(17) 0.0420(7) Uani 1 1 d . . . . .
H3A H 0.2357 0.5929 0.3983 0.063 Uiso 1 1 calc R U . . .
H3B H 0.3207 0.5786 0.4663 0.063 Uiso 1 1 calc R U . . .
H3C H 0.3207 0.6340 0.4405 0.063 Uiso 1 1 calc R U . . .
C4 C -0.0470(3) 0.62796(11) 0.31677(13) 0.0344(6) Uani 1 1 d . . . . .
H4A H 0.0150 0.6016 0.3228 0.052 Uiso 1 1 calc R U . . .
H4B H -0.0695 0.6377 0.2721 0.052 Uiso 1 1 calc R U . . .
H4C H -0.1208 0.6160 0.3293 0.052 Uiso 1 1 calc R U . . .
C5 C -0.0981(3) 0.73394(11) 0.34692(13) 0.0338(6) Uani 1 1 d . . . . .
H5A H -0.1742 0.7242 0.3588 0.051 Uiso 1 1 calc R U . A 1
H5B H -0.1165 0.7406 0.3014 0.051 Uiso 1 1 calc R U . A 1
H5C H -0.0644 0.7638 0.3702 0.051 Uiso 1 1 calc R U . A 1
C6 C 0.1533(3) 0.70436(12) 0.33586(14) 0.0356(6) Uani 1 1 d . . . . .
H6A H 0.1902 0.7336 0.3595 0.053 Uiso 1 1 calc R U . . .
H6B H 0.1246 0.7127 0.2909 0.053 Uiso 1 1 calc R U . . .
H6C H 0.2154 0.6780 0.3410 0.053 Uiso 1 1 calc R U . . .
C7 C 0.1321(4) 0.70667(12) 0.71340(14) 0.0432(8) Uani 1 1 d . . . . .
H7A H 0.0945 0.6767 0.6918 0.065 Uiso 1 1 calc R U . . .
H7B H 0.1126 0.7091 0.7548 0.065 Uiso 1 1 calc R U . . .
H7C H 0.2221 0.7052 0.7191 0.065 Uiso 1 1 calc R U . . .
C8 C -0.1022(3) 0.76303(12) 0.65691(13) 0.0342(6) Uani 1 1 d . . . . .
H8A H -0.1369 0.7939 0.6366 0.051 Uiso 1 1 calc R U . . .
H8B H -0.1188 0.7608 0.6990 0.051 Uiso 1 1 calc R U . . .
H8C H -0.1404 0.7349 0.6311 0.051 Uiso 1 1 calc R U . . .
C9 C 0.1285(3) 0.81824(11) 0.71369(14) 0.0347(6) Uani 1 1 d . . . . .
H9A H 0.2185 0.8204 0.7200 0.052 Uiso 1 1 calc R U . . .
H9B H 0.1078 0.8156 0.7548 0.052 Uiso 1 1 calc R U . . .
H9C H 0.0899 0.8479 0.6918 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3804(3) 0.76987(11) 0.63773(14) 0.0319(6) Uani 1 1 d . . . . .
H10A H 0.3763 0.7805 0.6802 0.048 Uiso 1 1 calc R U . . .
H10B H 0.4516 0.7855 0.6265 0.048 Uiso 1 1 calc R U . . .
H10C H 0.3895 0.7339 0.6371 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2331(3) 0.85819(10) 0.57953(15) 0.0322(6) Uani 1 1 d . . . . .
H11A H 0.1629 0.8702 0.5467 0.048 Uiso 1 1 calc R U . . .
H11B H 0.3104 0.8706 0.5712 0.048 Uiso 1 1 calc R U . . .
H11C H 0.2255 0.8700 0.6210 0.048 Uiso 1 1 calc R U . . .
C12 C 0.2546(3) 0.77162(11) 0.49832(14) 0.0336(6) Uani 1 1 d . . . . .
H12A H 0.2586 0.7356 0.4948 0.050 Uiso 1 1 calc R U . . .
H12B H 0.3315 0.7862 0.4923 0.050 Uiso 1 1 calc R U . . .
H12C H 0.1844 0.7842 0.4659 0.050 Uiso 1 1 calc R U . . .
C13 C -0.4086(3) 0.68689(11) 0.53628(13) 0.0307(6) Uani 1 1 d . . . . .
H13A H -0.3427 0.6754 0.5718 0.046 Uiso 1 1 calc R U . . .
H13B H -0.4728 0.6614 0.5252 0.046 Uiso 1 1 calc R U . . .
H13C H -0.4449 0.7173 0.5484 0.046 Uiso 1 1 calc R U . . .
C14 C -0.2775(3) 0.63961(10) 0.44502(15) 0.0341(6) Uani 1 1 d . . . . .
H14A H -0.2604 0.6424 0.4031 0.051 Uiso 1 1 calc R U . . .
H14B H -0.3376 0.6131 0.4446 0.051 Uiso 1 1 calc R U . . .
H14C H -0.2006 0.6320 0.4764 0.051 Uiso 1 1 calc R U . . .
C15 C -0.4775(3) 0.71417(12) 0.39775(14) 0.0354(7) Uani 1 1 d . . . . .
H15A H -0.5236 0.7423 0.4089 0.053 Uiso 1 1 calc R U . . .
H15B H -0.5322 0.6854 0.3884 0.053 Uiso 1 1 calc R U . . .
H15C H -0.4470 0.7225 0.3604 0.053 Uiso 1 1 calc R U . . .
C16 C -0.3757(2) 0.82501(11) 0.52492(13) 0.0289(6) Uani 1 1 d . . . . .
H16A H -0.4558 0.8090 0.5082 0.043 Uiso 1 1 calc R U . . .
H16B H -0.3863 0.8609 0.5226 0.043 Uiso 1 1 calc R U . . .
H16C H -0.3429 0.8151 0.5691 0.043 Uiso 1 1 calc R U . . .
C17 C -0.1195(2) 0.84327(10) 0.50545(13) 0.0282(6) Uani 1 1 d . . . . .
H17A H -0.0836 0.8358 0.5502 0.042 Uiso 1 1 calc R U . . .
H17B H -0.1399 0.8785 0.5007 0.042 Uiso 1 1 calc R U . . .
H17C H -0.0596 0.8351 0.4806 0.042 Uiso 1 1 calc R U . . .
C18 C -0.3311(3) 0.82917(11) 0.39403(12) 0.0302(6) Uani 1 1 d . . . . .
H18A H -0.2781 0.8189 0.3663 0.045 Uiso 1 1 calc R U . . .
H18B H -0.3357 0.8653 0.3947 0.045 Uiso 1 1 calc R U . . .
H18C H -0.4143 0.8155 0.3782 0.045 Uiso 1 1 calc R U . . .
K1 K 0.73918(6) 0.53119(2) 0.75898(3) 0.03326(14) Uani 1 1 d . . . . .
O1 O 0.7919(6) 0.5509(2) 0.9118(3) 0.0406(16) Uiso 0.5 1 d . . P B 2
O2 O 0.7789(4) 0.55629(17) 0.8959(2) 0.0231(11) Uiso 0.5 1 d . . P B 1
O3 O 0.6208(4) 0.49387(18) 0.9578(2) 0.0445(11) Uiso 0.5 1 d . . P B 1
O3AA O 0.4708(5) 0.5819(2) 0.7693(2) 0.0311(11) Uiso 0.4 1 d . . P B 1
O4 O 0.6074(4) 0.48684(14) 0.9248(2) 0.0281(8) Uiso 0.5 1 d . . P B 2
O5 O 0.3907(4) 0.53445(16) 0.8685(2) 0.0331(9) Uiso 0.5 1 d . . P B 1
O6 O 0.3756(3) 0.52347(14) 0.83746(19) 0.0267(8) Uiso 0.5 1 d . . P B 2
O8 O 0.4719(3) 0.60320(13) 0.77659(15) 0.0236(6) Uiso 0.6 1 d . . P B 2
O9 O 0.64960(17) 0.62584(7) 0.70885(8) 0.0267(4) Uiso 1 1 d . . . . .
O10 O 0.8527(3) 0.62312(12) 0.81321(16) 0.0216(7) Uiso 0.6 1 d . . P B 1
O11 O 0.8243(6) 0.6251(2) 0.8279(3) 0.0333(13) Uiso 0.4 1 d . . P B 2
O12 O 0.9866(2) 0.50454(8) 0.82950(11) 0.0415(5) Uiso 1 1 d . . . . .
O13 O 0.8299(2) 0.42545(8) 0.78914(10) 0.0410(5) Uiso 1 1 d . . . . .
O14 O 0.5686(4) 0.44791(18) 0.7732(2) 0.0433(11) Uiso 0.5 1 d . . P B 2
O15 O 0.5844(5) 0.4339(2) 0.7439(2) 0.0444(11) Uiso 0.5 1 d . . P B 1
O16 O 0.4998(6) 0.5000(2) 0.6618(3) 0.0518(15) Uiso 0.5 1 d . . P B 1
O17 O 0.5290(4) 0.51499(19) 0.6620(2) 0.0340(11) Uiso 0.5 1 d . . P B 2
O18 O 0.7104(5) 0.52715(17) 0.6189(2) 0.0303(10) Uiso 0.5 1 d . . P B 1
O19 O 0.7551(5) 0.52994(19) 0.6235(2) 0.0388(13) Uiso 0.5 1 d . . P B 2
O20 O 0.9359(5) 0.55383(18) 0.7046(2) 0.0319(12) Uiso 0.5 1 d . . P B 1
O21 O 0.9698(6) 0.5526(2) 0.7186(3) 0.0439(16) Uiso 0.5 1 d . . P B 2
C19 C 0.8184(3) 0.51548(13) 0.94730(17) 0.0478(8) Uiso 1 1 d . . . . .
H19A H 0.8991 0.5016 0.9444 0.057 Uiso 0.5 1 calc R U P B 1
H19B H 0.8293 0.5306 0.9897 0.057 Uiso 0.5 1 calc R U P B 1
H19C H 0.8104 0.5243 0.9902 0.057 Uiso 0.5 1 calc R U P B 2
H19D H 0.9049 0.5051 0.9501 0.057 Uiso 0.5 1 calc R U P B 2
C20 C 0.7262(7) 0.4750(3) 0.9403(4) 0.042(2) Uiso 0.5 1 d . . P B 1
H20A H 0.7035 0.4633 0.8959 0.051 Uiso 0.5 1 calc R U P B 1
H20B H 0.7612 0.4469 0.9678 0.051 Uiso 0.5 1 calc R U P B 1
C21 C 0.7294(6) 0.4736(2) 0.9203(4) 0.0306(15) Uiso 0.5 1 d . . P B 2
H21A H 0.7300 0.4678 0.8755 0.037 Uiso 0.5 1 calc R U P B 2
H21B H 0.7557 0.4428 0.9443 0.037 Uiso 0.5 1 calc R U P B 2
C22 C 0.5079(7) 0.4685(3) 0.9326(4) 0.0578(19) Uiso 0.5 1 d . . P B 1
H22A H 0.4970 0.4418 0.9618 0.069 Uiso 0.5 1 calc R U P B 1
H22B H 0.5101 0.4534 0.8915 0.069 Uiso 0.5 1 calc R U P B 1
C23 C 0.5129(5) 0.4569(2) 0.8887(3) 0.0303(11) Uiso 0.5 1 d . . P B 2
H23A H 0.5107 0.4250 0.9106 0.036 Uiso 0.5 1 calc R U P B 2
H23B H 0.5301 0.4501 0.8470 0.036 Uiso 0.5 1 calc R U P B 2
C24 C 0.4017(7) 0.5041(3) 0.9235(4) 0.0535(18) Uiso 0.5 1 d . . P B 1
H24A H 0.3239 0.4853 0.9197 0.064 Uiso 0.5 1 calc R U P B 1
H24B H 0.4131 0.5255 0.9613 0.064 Uiso 0.5 1 calc R U P B 1
C25 C 0.3898(6) 0.4825(2) 0.8797(3) 0.0336(12) Uiso 0.5 1 d . . P B 2
H25A H 0.3230 0.4583 0.8632 0.040 Uiso 0.5 1 calc R U P B 2
H25B H 0.3801 0.4941 0.9214 0.040 Uiso 0.5 1 calc R U P B 2
C26 C 0.4751(7) 0.5745(2) 0.8798(3) 0.0342(14) Uiso 0.5 1 d . . P B 1
H26A H 0.5606 0.5621 0.8853 0.041 Uiso 0.5 1 calc R U P B 1
H26B H 0.4697 0.5920 0.9190 0.041 Uiso 0.5 1 calc R U P B 1
C27 C 0.4279(6) 0.5682(2) 0.8687(3) 0.0295(13) Uiso 0.5 1 d . . P B 2
H27A H 0.5185 0.5645 0.8850 0.035 Uiso 0.5 1 calc R U P B 2
H27B H 0.3912 0.5754 0.9049 0.035 Uiso 0.5 1 calc R U P B 2
C28 C 0.4448(8) 0.6092(3) 0.8251(4) 0.045(2) Uiso 0.5 1 d . . P B 1
H28A H 0.4966 0.6393 0.8343 0.054 Uiso 0.5 1 calc R U P B 1
H28B H 0.3566 0.6190 0.8163 0.054 Uiso 0.5 1 calc R U P B 1
C29 C 0.4006(6) 0.6098(2) 0.8217(3) 0.0256(12) Uiso 0.5 1 d . . P B 2
H29A H 0.3114 0.6100 0.8003 0.031 Uiso 0.5 1 calc R U P B 2
H29B H 0.4214 0.6418 0.8437 0.031 Uiso 0.5 1 calc R U P B 2
C30 C 0.4481(4) 0.64194(16) 0.7314(2) 0.0233(8) Uiso 0.6 1 d . . P B 2
H30A H 0.3695 0.6353 0.6999 0.028 Uiso 0.6 1 calc R U P B 2
H30B H 0.4392 0.6735 0.7529 0.028 Uiso 0.6 1 calc R U P B 2
C31 C 0.4397(7) 0.6071(3) 0.7117(4) 0.0378(17) Uiso 0.4 1 d . . P B 1
H31A H 0.3762 0.6316 0.7162 0.045 Uiso 0.4 1 calc R U P B 1
H31B H 0.3966 0.5827 0.6803 0.045 Uiso 0.4 1 calc R U P B 1
C32 C 0.5308(8) 0.6454(3) 0.7051(4) 0.0388(18) Uiso 0.4 1 d . . P B 2
H32B H 0.5467 0.6814 0.7067 0.047 Uiso 0.4 1 calc R U P B 2
H32A H 0.4881 0.6387 0.6605 0.047 Uiso 0.4 1 calc R U P B 2
C33 C 0.5203(4) 0.63250(17) 0.6822(2) 0.0227(9) Uiso 0.6 1 d . . P B 1
H33A H 0.5016 0.6682 0.6828 0.027 Uiso 0.6 1 calc R U P B 1
H33B H 0.5021 0.6221 0.6373 0.027 Uiso 0.6 1 calc R U P B 1
C34 C 0.7075(4) 0.67185(17) 0.7330(2) 0.0250(9) Uiso 0.6 1 d . . P B 2
H34A H 0.7567 0.6840 0.7038 0.030 Uiso 0.6 1 calc R U P B 2
H34B H 0.6421 0.6965 0.7334 0.030 Uiso 0.6 1 calc R U P B 2
C35 C 0.7503(8) 0.6578(3) 0.7267(4) 0.0409(18) Uiso 0.4 1 d . . P B 1
H35A H 0.7785 0.6613 0.6871 0.049 Uiso 0.4 1 calc R U P B 1
H35B H 0.7103 0.6897 0.7317 0.049 Uiso 0.4 1 calc R U P B 1
C36 C 0.7843(9) 0.6684(3) 0.7936(4) 0.049(2) Uiso 0.4 1 d . . P B 2
H36A H 0.7437 0.6884 0.8209 0.059 Uiso 0.4 1 calc R U P B 2
H36B H 0.8608 0.6864 0.7917 0.059 Uiso 0.4 1 calc R U P B 2
C37 C 0.8412(4) 0.65983(15) 0.76498(19) 0.0224(8) Uiso 0.6 1 d . . P B 1
H37A H 0.8477 0.6929 0.7850 0.027 Uiso 0.6 1 calc R U P B 1
H37B H 0.9112 0.6563 0.7446 0.027 Uiso 0.6 1 calc R U P B 1
C38 C 0.8022(5) 0.63915(19) 0.8639(3) 0.0199(10) Uiso 0.5 1 d . . P B 1
H38A H 0.7109 0.6407 0.8500 0.024 Uiso 0.5 1 calc R U P B 1
H38B H 0.8337 0.6725 0.8781 0.024 Uiso 0.5 1 calc R U P B 1
C39 C 0.8315(8) 0.6329(3) 0.8897(4) 0.0497(18) Uiso 0.5 1 d . . P B 2
H39A H 0.7483 0.6412 0.8955 0.060 Uiso 0.5 1 calc R U P B 2
H39B H 0.8867 0.6614 0.9045 0.060 Uiso 0.5 1 calc R U P B 2
C40 C 0.8404(5) 0.6029(2) 0.9167(3) 0.0217(10) Uiso 0.5 1 d . . P B 1
H40A H 0.9314 0.5984 0.9272 0.026 Uiso 0.5 1 calc R U P B 1
H40B H 0.8161 0.6150 0.9549 0.026 Uiso 0.5 1 calc R U P B 1
C41 C 0.8790(7) 0.5893(3) 0.9280(4) 0.0441(17) Uiso 0.5 1 d . . P B 2
H41A H 0.9590 0.5790 0.9198 0.053 Uiso 0.5 1 calc R U P B 2
H41B H 0.8926 0.5973 0.9735 0.053 Uiso 0.5 1 calc R U P B 2
C42 C 1.0332(3) 0.45624(13) 0.82261(17) 0.0468(8) Uiso 1 1 d . . . . .
H42A H 1.1144 0.4517 0.8529 0.056 Uiso 1 1 calc R U . . .
H42B H 1.0447 0.4520 0.7792 0.056 Uiso 1 1 calc R U . . .
C43 C 0.9437(3) 0.41927(13) 0.83491(17) 0.0469(8) Uiso 1 1 d . . . . .
H43A H 0.9761 0.3855 0.8321 0.056 Uiso 1 1 calc R U . . .
H43B H 0.9309 0.4239 0.8780 0.056 Uiso 1 1 calc R U . . .
C44 C 0.7606(7) 0.3847(3) 0.7948(3) 0.0305(16) Uiso 0.5 1 d . . P B 1
H44A H 0.7362 0.3851 0.8356 0.037 Uiso 0.5 1 calc R U P B 1
H44B H 0.8075 0.3540 0.7921 0.037 Uiso 0.5 1 calc R U P B 1
C45 C 0.7255(8) 0.3894(3) 0.7881(4) 0.044(2) Uiso 0.5 1 d . . P B 2
H45A H 0.7488 0.3567 0.7743 0.053 Uiso 0.5 1 calc R U P B 2
H45B H 0.7139 0.3858 0.8315 0.053 Uiso 0.5 1 calc R U P B 2
C46 C 0.6493(7) 0.3883(3) 0.7404(3) 0.0395(15) Uiso 0.5 1 d . . P B 1
H46A H 0.6754 0.3870 0.7000 0.047 Uiso 0.5 1 calc R U P B 1
H46B H 0.5936 0.3600 0.7414 0.047 Uiso 0.5 1 calc R U P B 1
C47 C 0.6108(7) 0.4046(3) 0.7469(4) 0.0456(16) Uiso 0.5 1 d . . P B 2
H47A H 0.5487 0.3779 0.7430 0.055 Uiso 0.5 1 calc R U P B 2
H47B H 0.6229 0.4119 0.7042 0.055 Uiso 0.5 1 calc R U P B 2
C48 C 0.4685(7) 0.4354(3) 0.6998(4) 0.0483(16) Uiso 0.5 1 d . . P B 1
H48A H 0.4758 0.4120 0.6659 0.058 Uiso 0.5 1 calc R U P B 1
H48B H 0.4095 0.4202 0.7217 0.058 Uiso 0.5 1 calc R U P B 1
C49 C 0.4441(7) 0.4596(3) 0.7454(4) 0.0555(18) Uiso 0.5 1 d . . P B 2
H49A H 0.4086 0.4781 0.7760 0.067 Uiso 0.5 1 calc R U P B 2
H49B H 0.3959 0.4288 0.7343 0.067 Uiso 0.5 1 calc R U P B 2
C50 C 0.4218(9) 0.4664(4) 0.6760(5) 0.066(2) Uiso 0.5 1 d . . P B 1
H50A H 0.3726 0.4820 0.7029 0.080 Uiso 0.5 1 calc R U P B 1
H50B H 0.3638 0.4553 0.6365 0.080 Uiso 0.5 1 calc R U P B 1
C51 C 0.4347(7) 0.4890(3) 0.6891(4) 0.0470(17) Uiso 0.5 1 d . . P B 2
H51A H 0.3747 0.5152 0.6926 0.056 Uiso 0.5 1 calc R U P B 2
H51B H 0.3908 0.4672 0.6544 0.056 Uiso 0.5 1 calc R U P B 2
C52 C 0.5005(8) 0.4993(3) 0.6001(4) 0.0421(19) Uiso 0.5 1 d . . P B 1
H52A H 0.4158 0.5061 0.5746 0.051 Uiso 0.5 1 calc R U P B 1
H52B H 0.5240 0.4658 0.5889 0.051 Uiso 0.5 1 calc R U P B 1
C53 C 0.5393(9) 0.5051(3) 0.5992(4) 0.048(2) Uiso 0.5 1 d . . P B 2
H53A H 0.4581 0.5098 0.5690 0.058 Uiso 0.5 1 calc R U P B 2
H53B H 0.5657 0.4704 0.5959 0.058 Uiso 0.5 1 calc R U P B 2
C54 C 0.5855(7) 0.5352(3) 0.5833(3) 0.0382(16) Uiso 0.5 1 d . . P B 1
H54A H 0.5820 0.5326 0.5375 0.046 Uiso 0.5 1 calc R U P B 1
H54B H 0.5593 0.5690 0.5916 0.046 Uiso 0.5 1 calc R U P B 1
C55 C 0.6314(7) 0.5391(3) 0.5836(3) 0.0368(16) Uiso 0.5 1 d . . P B 2
H55A H 0.6328 0.5350 0.5386 0.044 Uiso 0.5 1 calc R U P B 2
H55B H 0.6071 0.5736 0.5896 0.044 Uiso 0.5 1 calc R U P B 2
C56 C 0.7948(7) 0.5609(3) 0.6031(4) 0.0397(17) Uiso 0.5 1 d . . P B 1
H56A H 0.7728 0.5948 0.6134 0.048 Uiso 0.5 1 calc R U P B 1
H56B H 0.7883 0.5594 0.5570 0.048 Uiso 0.5 1 calc R U P B 1
C57 C 0.8417(8) 0.5626(3) 0.6126(4) 0.0451(19) Uiso 0.5 1 d . . P B 2
H57A H 0.8203 0.5965 0.6232 0.054 Uiso 0.5 1 calc R U P B 2
H57B H 0.8431 0.5619 0.5673 0.054 Uiso 0.5 1 calc R U P B 2
C58 C 0.9232(8) 0.5503(3) 0.6373(4) 0.0411(17) Uiso 0.5 1 d . . P B 1
H58A H 0.9462 0.5166 0.6266 0.049 Uiso 0.5 1 calc R U P B 1
H58B H 0.9799 0.5740 0.6243 0.049 Uiso 0.5 1 calc R U P B 1
C59 C 0.9672(8) 0.5486(3) 0.6528(4) 0.049(2) Uiso 0.5 1 d . . P B 2
H59A H 0.9869 0.5143 0.6430 0.059 Uiso 0.5 1 calc R U P B 2
H59B H 1.0308 0.5707 0.6427 0.059 Uiso 0.5 1 calc R U P B 2
C60 C 1.0634(7) 0.5464(3) 0.7396(3) 0.0317(14) Uiso 0.5 1 d . . P B 1
H60A H 1.1159 0.5736 0.7307 0.038 Uiso 0.5 1 calc R U P B 1
H60B H 1.0953 0.5149 0.7265 0.038 Uiso 0.5 1 calc R U P B 1
C61 C 1.0832(9) 0.5454(4) 0.7619(5) 0.058(3) Uiso 0.5 1 d . . P B 2
H61A H 1.1385 0.5737 0.7600 0.070 Uiso 0.5 1 calc R U P B 2
H61B H 1.1230 0.5152 0.7505 0.070 Uiso 0.5 1 calc R U P B 2
C62 C 1.0677(6) 0.5449(3) 0.8077(4) 0.0321(16) Uiso 0.5 1 d . . P B 1
H62A H 1.0415 0.5776 0.8202 0.039 Uiso 0.5 1 calc R U P B 1
H62B H 1.1547 0.5399 0.8312 0.039 Uiso 0.5 1 calc R U P B 1
C63 C 1.0657(7) 0.5405(3) 0.8268(4) 0.0409(19) Uiso 0.5 1 d . . P B 2
H63A H 1.1463 0.5334 0.8564 0.049 Uiso 0.5 1 calc R U P B 2
H63B H 1.0340 0.5720 0.8397 0.049 Uiso 0.5 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
Tb1 N2 2.291(2) . ?
Tb1 N3 2.294(2) . ?
Tb1 N1 2.295(2) . ?
Si1 N1 1.709(2) . ?
Si1 C1 1.875(3) . ?
Si1 C3 1.878(3) . ?
Si1 C2 1.879(3) . ?
Si2 N1 1.709(2) . ?
Si2 C5 1.878(3) . ?
Si2 C4 1.880(3) . ?
Si2 C6 1.880(3) . ?
Si3 N3 1.714(2) . ?
Si3 C7 1.875(3) . ?
Si3 C8 1.876(3) . ?
Si3 C9 1.884(3) . ?
Si4 N3 1.707(2) . ?
Si4 C10 1.881(3) . ?
Si4 C12 1.882(3) . ?
Si4 C11 1.886(3) . ?
Si5 N2 1.711(2) . ?
Si5 C14 1.878(3) . ?
Si5 C13 1.881(3) . ?
Si5 C15 1.886(3) . ?
Si6 N2 1.704(2) . ?
Si6 C17 1.879(3) . ?
Si6 C18 1.881(3) . ?
Si6 C16 1.886(3) . ?
K1 O17 2.783(5) . ?
K1 O20 2.796(5) . ?
K1 O9 2.869(2) . ?
K1 O12 2.903(2) . ?
K1 O10 2.911(3) . ?
K1 O21 2.964(6) . ?
K1 O2 2.984(5) . ?
K1 O11 2.989(6) . ?
K1 O18 2.991(5) . ?
K1 O19 2.998(5) . ?
K1 O14 3.012(5) . ?
K1 O13 3.055(2) . ?
O1 C19 1.223(7) . ?
O1 C41 1.408(9) . ?
O2 C40 1.456(7) . ?
O2 C19 1.560(6) . ?
O3 C20 1.415(9) . ?
O3 C22 1.421(9) . ?
O3AA C31 1.397(9) . ?
O3AA C28 1.508(9) . ?
O4 C23 1.409(7) . ?
O4 C21 1.430(8) . ?
O5 C26 1.417(8) . ?
O5 C24 1.434(8) . ?
O6 C25 1.426(7) . ?
O6 C27 1.443(8) . ?
O8 C29 1.416(7) . ?
O8 C30 1.418(5) . ?
O9 C35 1.396(9) . ?
O9 C32 1.408(8) . ?
O9 C33 1.429(5) . ?
O9 C34 1.442(5) . ?
O10 C38 1.422(6) . ?
O10 C37 1.429(5) . ?
O11 C39 1.346(10) . ?
O11 C36 1.405(11) . ?
O12 C63 1.325(8) . ?
O12 C42 1.429(4) . ?
O12 C62 1.562(8) . ?
O13 C44 1.368(7) . ?
O13 C43 1.421(4) . ?
O13 C45 1.514(9) . ?
O14 C49 1.409(9) . ?
O14 C47 1.433(10) . ?
O15 C48 1.413(9) . ?
O15 C46 1.441(8) . ?
O16 C50 1.344(11) . ?
O16 C52 1.346(9) . ?
O17 C53 1.426(9) . ?
O17 C51 1.498(9) . ?
O18 C56 1.412(9) . ?
O18 C54 1.436(9) . ?
O19 C57 1.370(10) . ?
O19 C55 1.462(9) . ?
O20 C58 1.441(9) . ?
O20 C60 1.455(9) . ?
O21 C61 1.395(11) . ?
O21 C59 1.432(10) . ?
C19 C20 1.484(9) . ?
C19 C21 1.527(8) . ?
C22 C24 1.500(11) . ?
C23 C25 1.506(8) . ?
C26 C28 1.489(10) . ?
C27 C29 1.503(8) . ?
C30 C32 1.200(9) . ?
C31 C33 1.402(9) . ?
C34 C36 1.392(10) . ?
C35 C37 1.147(9) . ?
C38 C40 1.493(7) . ?
C39 C41 1.467(11) . ?
C42 C43 1.482(5) . ?
C44 C46 1.497(10) . ?
C45 C47 1.433(12) . ?
C48 C50 1.054(11) . ?
C49 C51 1.443(11) . ?
C52 C54 1.464(11) . ?
C53 C55 1.479(11) . ?
C56 C58 1.473(11) . ?
C57 C59 1.507(11) . ?
C60 C62 1.473(10) . ?
C61 C63 1.478(12) . ?

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
N2 Tb1 N3 118.84(7) . . ?
N2 Tb1 N1 119.62(7) . . ?
N3 Tb1 N1 119.26(7) . . ?
N1 Si1 C1 112.75(13) . . ?
N1 Si1 C3 114.48(13) . . ?
C1 Si1 C3 105.90(15) . . ?
N1 Si1 C2 111.07(12) . . ?
C1 Si1 C2 106.75(15) . . ?
C3 Si1 C2 105.30(17) . . ?
N1 Si2 C5 110.64(11) . . ?
N1 Si2 C4 113.21(12) . . ?
C5 Si2 C4 107.37(14) . . ?
N1 Si2 C6 114.62(12) . . ?
C5 Si2 C6 104.70(14) . . ?
C4 Si2 C6 105.69(14) . . ?
N3 Si3 C7 112.62(13) . . ?
N3 Si3 C8 111.45(11) . . ?
C7 Si3 C8 107.07(16) . . ?
N3 Si3 C9 113.71(12) . . ?
C7 Si3 C9 107.00(14) . . ?
C8 Si3 C9 104.43(14) . . ?
N3 Si4 C10 113.94(12) . . ?
N3 Si4 C12 110.50(11) . . ?
C10 Si4 C12 106.85(14) . . ?
N3 Si4 C11 114.56(12) . . ?
C10 Si4 C11 105.70(13) . . ?
C12 Si4 C11 104.59(14) . . ?
N2 Si5 C14 110.60(12) . . ?
N2 Si5 C13 112.66(11) . . ?
C14 Si5 C13 106.88(14) . . ?
N2 Si5 C15 113.96(12) . . ?
C14 Si5 C15 105.62(14) . . ?
C13 Si5 C15 106.61(13) . . ?
N2 Si6 C17 110.58(11) . . ?
N2 Si6 C18 114.50(11) . . ?
C17 Si6 C18 104.40(13) . . ?
N2 Si6 C16 113.77(12) . . ?
C17 Si6 C16 106.79(13) . . ?
C18 Si6 C16 106.09(13) . . ?
Si1 N1 Si2 123.09(12) . . ?
Si1 N1 Tb1 117.61(10) . . ?
Si2 N1 Tb1 119.20(10) . . ?
Si6 N2 Si5 122.78(12) . . ?
Si6 N2 Tb1 119.02(10) . . ?
Si5 N2 Tb1 118.16(10) . . ?
Si4 N3 Si3 122.56(12) . . ?
Si4 N3 Tb1 119.79(10) . . ?
Si3 N3 Tb1 117.55(10) . . ?
O17 K1 O9 72.57(11) . . ?
O20 K1 O9 83.05(11) . . ?
O17 K1 O12 151.57(11) . . ?
O20 K1 O12 62.51(12) . . ?
O9 K1 O12 128.45(6) . . ?
O20 K1 O10 71.11(13) . . ?
O9 K1 O10 57.82(7) . . ?
O12 K1 O10 74.57(8) . . ?
O17 K1 O21 115.85(16) . . ?
O9 K1 O21 87.66(13) . . ?
O12 K1 O21 54.98(13) . . ?
O20 K1 O2 115.44(14) . . ?
O9 K1 O2 97.52(10) . . ?
O12 K1 O2 68.56(10) . . ?
O10 K1 O2 56.93(11) . . ?
O17 K1 O11 128.48(15) . . ?
O9 K1 O11 58.01(12) . . ?
O12 K1 O11 78.45(12) . . ?
O21 K1 O11 77.88(17) . . ?
O20 K1 O18 58.62(15) . . ?
O9 K1 O18 72.70(10) . . ?
O12 K1 O18 112.68(11) . . ?
O10 K1 O18 111.99(11) . . ?
O2 K1 O18 168.65(13) . . ?
O17 K1 O19 59.33(15) . . ?
O9 K1 O19 74.52(10) . . ?
O12 K1 O19 104.15(12) . . ?
O21 K1 O19 56.62(16) . . ?
O11 K1 O19 114.66(16) . . ?
O17 K1 O14 61.60(14) . . ?
O9 K1 O14 122.56(10) . . ?
O12 K1 O14 107.50(10) . . ?
O21 K1 O14 142.13(15) . . ?
O11 K1 O14 135.79(16) . . ?
O19 K1 O14 106.32(15) . . ?
O17 K1 O13 100.92(11) . . ?
O20 K1 O13 92.55(11) . . ?
O9 K1 O13 170.36(6) . . ?
O12 K1 O13 55.30(6) . . ?
O10 K1 O13 128.73(8) . . ?
O21 K1 O13 88.95(12) . . ?
O2 K1 O13 92.12(10) . . ?
O11 K1 O13 129.86(12) . . ?
O18 K1 O13 97.69(10) . . ?
O19 K1 O13 96.10(11) . . ?
O14 K1 O13 57.32(10) . . ?
C19 O1 C41 112.0(6) . . ?
C19 O1 K1 118.1(4) . . ?
C41 O1 K1 108.6(4) . . ?
C40 O2 C19 111.1(4) . . ?
C40 O2 K1 117.0(3) . . ?
C19 O2 K1 120.3(3) . . ?
C20 O3 C22 115.8(6) . . ?
C31 O3AA C28 115.4(6) . . ?
C31 O3AA K1 99.9(4) . . ?
C28 O3AA K1 127.1(4) . . ?
C23 O4 C21 114.3(5) . . ?
C26 O5 C24 112.0(5) . . ?
C25 O6 C27 112.4(4) . . ?
C29 O8 C30 110.2(4) . . ?
C35 O9 C33 134.3(4) . . ?
C32 O9 C34 91.6(4) . . ?
C35 O9 K1 105.4(4) . . ?
C32 O9 K1 126.4(4) . . ?
C33 O9 K1 119.4(2) . . ?
C34 O9 K1 123.3(2) . . ?
C38 O10 C37 112.1(3) . . ?
C38 O10 K1 111.2(3) . . ?
C37 O10 K1 110.1(2) . . ?
C39 O11 C36 109.7(7) . . ?
C39 O11 K1 124.9(5) . . ?
C36 O11 K1 114.9(5) . . ?
C63 O12 C42 114.0(4) . . ?
C42 O12 C62 111.0(3) . . ?
C63 O12 K1 110.5(4) . . ?
C42 O12 K1 119.63(19) . . ?
C62 O12 K1 102.1(3) . . ?
C44 O13 C43 105.6(4) . . ?
C43 O13 C45 119.1(4) . . ?
C44 O13 K1 127.6(4) . . ?
C43 O13 K1 117.02(19) . . ?
C45 O13 K1 112.8(4) . . ?
C49 O14 C47 113.2(6) . . ?
C49 O14 K1 111.5(4) . . ?
C47 O14 K1 107.2(4) . . ?
C48 O15 C46 112.1(6) . . ?
C48 O15 K1 115.9(4) . . ?
C46 O15 K1 117.2(4) . . ?
C50 O16 C52 112.3(7) . . ?
C50 O16 K1 121.7(5) . . ?
C52 O16 K1 118.4(5) . . ?
C53 O17 C51 121.0(6) . . ?
C53 O17 K1 120.7(5) . . ?
C51 O17 K1 108.4(4) . . ?
C56 O18 C54 112.6(6) . . ?
C56 O18 K1 108.1(4) . . ?
C54 O18 K1 113.4(4) . . ?
C57 O19 C55 112.9(6) . . ?
C57 O19 K1 111.9(4) . . ?
C55 O19 K1 108.2(4) . . ?
C58 O20 C60 111.6(5) . . ?
C58 O20 K1 121.4(4) . . ?
C60 O20 K1 120.8(4) . . ?
C61 O21 C59 117.5(7) . . ?
C61 O21 K1 118.7(5) . . ?
C59 O21 K1 118.2(5) . . ?
O1 C19 C21 107.7(5) . . ?
C20 C19 O2 112.4(4) . . ?
O3 C20 C19 107.7(6) . . ?
O4 C21 C19 109.1(5) . . ?
O3 C22 C24 109.7(7) . . ?
O4 C23 C25 110.0(5) . . ?
O5 C24 C22 112.6(6) . . ?
O6 C25 C23 113.4(5) . . ?
O5 C26 C28 109.4(6) . . ?
O6 C27 C29 108.4(5) . . ?
C26 C28 O3AA 106.5(6) . . ?
O8 C29 C27 108.8(5) . . ?
C32 C30 O8 110.6(5) . . ?
O3AA C31 C33 127.1(7) . . ?
C30 C32 O9 139.5(7) . . ?
C31 C33 O9 116.4(5) . . ?
C36 C34 O9 114.0(5) . . ?
C37 C35 O9 137.8(8) . . ?
C37 C35 K1 88.2(5) . . ?
O9 C35 K1 52.0(3) . . ?
C34 C36 O11 127.2(8) . . ?
C35 C37 O10 114.1(5) . . ?
O10 C38 C40 107.7(4) . . ?
O11 C39 C41 111.6(7) . . ?
O2 C40 C38 107.7(4) . . ?
O1 C41 C39 108.6(7) . . ?
O12 C42 C43 108.8(3) . . ?
O13 C43 C42 108.6(3) . . ?
O13 C44 C46 104.7(5) . . ?
C47 C45 O13 112.9(7) . . ?
O15 C46 C44 110.1(6) . . ?
C45 C47 O14 108.2(6) . . ?
C50 C48 O15 128.3(9) . . ?
O14 C49 C51 110.6(7) . . ?
C48 C50 O16 112.5(10) . . ?
C49 C51 O17 132.8(7) . . ?
O16 C52 C54 113.6(7) . . ?
O17 C53 C55 108.8(7) . . ?
O18 C54 C52 111.3(6) . . ?
O19 C55 C53 111.3(6) . . ?
O18 C56 C58 111.8(6) . . ?
O19 C57 C59 109.3(7) . . ?
O20 C58 C56 110.3(6) . . ?
O21 C59 C57 110.8(7) . . ?
O20 C60 C62 108.8(6) . . ?
O21 C61 C63 110.6(8) . . ?
C60 C62 O12 116.3(5) . . ?
O12 C63 C61 110.5(7) . . ?

_refine_diff_density_max         1.489
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_ajr55
_database_code_depnum_ccdc_archive 'CCDC 1950300'
loop_
_audit_author_name
_audit_author_address
'Austin Ryan'
;University of California Irvine
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2020-01-20 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         ?
_chemical_formula_sum            'C78 H190 Gd2 K2 N6 O21 Si12'
_chemical_formula_weight         2278.13

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.507(11)
_cell_length_b                   18.806(8)
_cell_length_c                   25.726(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.210(6)
_cell_angle_gamma                90
_cell_volume                     12014(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    4524
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      20.98

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             4808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    1.340
_shelx_estimated_absorpt_T_min   0.783
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5093
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
 Reflections not merged 
   50673 Corrected reflections written to file ajr55s.hkl 
 Estimated minimum and maximum transmission:  0.5093  0.7449 
 The ratio of these values is more reliable than their absolute values! 
 Additional spherical absorption correction applied with mu*r =  0.2000 
 Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49730
_diffrn_reflns_av_unetI/netI     0.1518
_diffrn_reflns_av_R_equivalents  0.2154
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.358
_diffrn_reflns_theta_max         23.418
_diffrn_reflns_theta_full        23.418
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8761
_reflns_number_gt                5141
_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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_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)+(0.1611P)²+128.1010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8761
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.1015
_refine_ls_wR_factor_ref         0.2892
_refine_ls_wR_factor_gt          0.2455
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_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 0.66024(3) 0.16559(4) 0.29851(3) 0.0268(3) Uani 1 1 d . . . . .
K1 K 1.02676(13) 0.19963(18) 0.42676(13) 0.0292(8) Uani 1 1 d . . . . .
Si1 Si 0.6244(2) 0.3421(2) 0.29376(19) 0.0390(12) Uani 1 1 d . . . . .
Si2 Si 0.71932(19) 0.3029(3) 0.3822(2) 0.0398(12) Uani 1 1 d . . . . .
Si3 Si 0.63563(19) 0.0900(2) 0.17483(19) 0.0359(11) Uani 1 1 d . . . . .
Si4 Si 0.73564(17) 0.1804(2) 0.20014(18) 0.0341(11) Uani 1 1 d . . . . .
Si5 Si 0.71922(18) 0.0147(2) 0.36958(18) 0.0352(11) Uani 1 1 d . . . . .
Si6 Si 0.61779(19) 0.0707(2) 0.39417(19) 0.0361(11) Uani 1 1 d . . . . .
N1 N 0.6709(5) 0.2818(6) 0.3277(5) 0.032(3) Uani 1 1 d . . . . .
N3 N 0.6814(5) 0.1422(6) 0.2167(5) 0.030(3) Uani 1 1 d . . . . .
N2 N 0.6697(5) 0.0769(6) 0.3621(5) 0.030(3) Uani 1 1 d . . . . .
O1 O 0.5765(4) 0.1655(5) 0.2729(4) 0.033(2) Uani 1 1 d . . . . .
O2 O 1.0943(4) 0.0949(6) 0.3937(4) 0.033(3) Uani 1 1 d . . . . .
O3 O 1.1405(4) 0.2018(6) 0.4643(4) 0.037(3) Uani 1 1 d . . . . .
O4 O 1.0819(4) 0.3308(6) 0.4625(4) 0.037(3) Uani 1 1 d . . . . .
O5 O 0.9695(4) 0.3283(6) 0.4278(4) 0.035(3) Uani 1 1 d . . . . .
O6 O 0.9314(4) 0.2280(5) 0.3485(4) 0.037(3) Uani 1 1 d . . . . .
O7 O 0.9842(4) 0.0979(5) 0.3476(4) 0.034(3) Uani 1 1 d . . . . .
O8 O 0.9159(4) -0.0375(5) 0.4550(4) 0.033(3) Uani 1 1 d . . . . .
O9 O 0.9414(4) 0.1499(5) 0.4738(4) 0.028(2) Uani 1 1 d . . . . .
O10 O 1.0430(4) 0.1804(5) 0.5360(4) 0.028(2) Uani 1 1 d . . . . .
C1 C 0.5236(6) 0.1651(8) 0.2571(6) 0.028(3) Uani 1 1 d . . . . .
C2 C 0.6493(8) 0.4397(10) 0.2962(8) 0.065(6) Uani 1 1 d . . . . .
H2A H 0.6504 0.4597 0.3316 0.098 Uiso 1 1 calc R U . . .
H2B H 0.6247 0.4677 0.2690 0.098 Uiso 1 1 calc R U . . .
H2C H 0.6855 0.4410 0.2893 0.098 Uiso 1 1 calc R U . . .
C3 C 0.6036(8) 0.3203(10) 0.2208(7) 0.053(5) Uani 1 1 d . . . . .
H3A H 0.6347 0.3252 0.2046 0.079 Uiso 1 1 calc R U . . .
H3B H 0.5751 0.3531 0.2033 0.079 Uiso 1 1 calc R U . . .
H3C H 0.5902 0.2714 0.2163 0.079 Uiso 1 1 calc R U . . .
C4 C 0.5620(6) 0.3437(8) 0.3199(7) 0.038(4) Uani 1 1 d . . . . .
H4A H 0.5457 0.2962 0.3165 0.057 Uiso 1 1 calc R U . . .
H4B H 0.5364 0.3779 0.2994 0.057 Uiso 1 1 calc R U . . .
H4C H 0.5710 0.3578 0.3576 0.057 Uiso 1 1 calc R U . . .
C5 C 0.7690(7) 0.3706(9) 0.3712(8) 0.052(5) Uani 1 1 d . . . . .
H5A H 0.7834 0.3567 0.3404 0.079 Uiso 1 1 calc R U . . .
H5B H 0.7986 0.3737 0.4030 0.079 Uiso 1 1 calc R U . . .
H5C H 0.7513 0.4169 0.3642 0.079 Uiso 1 1 calc R U . . .
C6 C 0.6917(8) 0.3393(11) 0.4397(8) 0.065(6) Uani 1 1 d . . . . .
H6A H 0.6672 0.3790 0.4269 0.098 Uiso 1 1 calc R U . . .
H6B H 0.7215 0.3561 0.4682 0.098 Uiso 1 1 calc R U . . .
H6C H 0.6721 0.3017 0.4536 0.098 Uiso 1 1 calc R U . . .
C7 C 0.7590(7) 0.2201(9) 0.4083(7) 0.051(5) Uani 1 1 d . . . . .
H7A H 0.7348 0.1847 0.4183 0.076 Uiso 1 1 calc R U . . .
H7B H 0.7874 0.2322 0.4396 0.076 Uiso 1 1 calc R U . . .
H7C H 0.7752 0.2003 0.3804 0.076 Uiso 1 1 calc R U . . .
C8 C 0.5753(6) 0.1408(9) 0.1391(6) 0.040(4) Uani 1 1 d . . . . .
H8A H 0.5550 0.1574 0.1648 0.061 Uiso 1 1 calc R U . . .
H8B H 0.5524 0.1100 0.1126 0.061 Uiso 1 1 calc R U . . .
H8C H 0.5869 0.1818 0.1210 0.061 Uiso 1 1 calc R U . . .
C9 C 0.6124(7) 0.0159(8) 0.2132(6) 0.046(5) Uani 1 1 d . . . . .
H9A H 0.6404 -0.0206 0.2216 0.069 Uiso 1 1 calc R U . . .
H9B H 0.5793 -0.0050 0.1916 0.069 Uiso 1 1 calc R U . . .
H9C H 0.6053 0.0348 0.2464 0.069 Uiso 1 1 calc R U . . .
C10 C 0.6631(8) 0.0455(10) 0.1213(7) 0.053(5) Uani 1 1 d . . . . .
H10A H 0.6732 0.0817 0.0980 0.080 Uiso 1 1 calc R U . . .
H10B H 0.6356 0.0141 0.1003 0.080 Uiso 1 1 calc R U . . .
H10C H 0.6950 0.0175 0.1379 0.080 Uiso 1 1 calc R U . . .
C11 C 0.7908(7) 0.1175(9) 0.1933(7) 0.042(4) Uani 1 1 d . . . . .
H11A H 0.8017 0.0893 0.2260 0.063 Uiso 1 1 calc R U . . .
H11B H 0.8217 0.1446 0.1875 0.063 Uiso 1 1 calc R U . . .
H11C H 0.7777 0.0858 0.1629 0.063 Uiso 1 1 calc R U . . .
C12 C 0.7188(6) 0.2317(9) 0.1354(6) 0.041(4) Uani 1 1 d . . . . .
H12A H 0.7036 0.1992 0.1060 0.062 Uiso 1 1 calc R U . . .
H12B H 0.7516 0.2535 0.1289 0.062 Uiso 1 1 calc R U . . .
H12C H 0.6925 0.2688 0.1376 0.062 Uiso 1 1 calc R U . . .
C13 C 0.7669(6) 0.2484(8) 0.2513(6) 0.030(4) Uani 1 1 d . . . . .
H13A H 0.7409 0.2864 0.2522 0.046 Uiso 1 1 calc R U . . .
H13B H 0.7989 0.2684 0.2418 0.046 Uiso 1 1 calc R U . . .
H13C H 0.7771 0.2258 0.2865 0.046 Uiso 1 1 calc R U . . .
C14 C 0.7636(6) 0.0338(9) 0.3220(6) 0.039(4) Uani 1 1 d . . . . .
H14A H 0.7418 0.0340 0.2853 0.059 Uiso 1 1 calc R U . . .
H14B H 0.7914 -0.0030 0.3256 0.059 Uiso 1 1 calc R U . . .
H14C H 0.7807 0.0803 0.3303 0.059 Uiso 1 1 calc R U . . .
C15 C 0.7660(7) 0.0111(11) 0.4370(7) 0.054(5) Uani 1 1 d . . . . .
H15A H 0.7807 0.0586 0.4468 0.081 Uiso 1 1 calc R U . . .
H15B H 0.7955 -0.0220 0.4362 0.081 Uiso 1 1 calc R U . . .
H15C H 0.7463 -0.0052 0.4633 0.081 Uiso 1 1 calc R U . . .
C16 C 0.6929(8) -0.0782(10) 0.3543(8) 0.058(5) Uani 1 1 d . . . . .
H16A H 0.6710 -0.0917 0.3794 0.087 Uiso 1 1 calc R U . . .
H16B H 0.7232 -0.1112 0.3577 0.087 Uiso 1 1 calc R U . . .
H16C H 0.6708 -0.0800 0.3177 0.087 Uiso 1 1 calc R U . . .
C17 C 0.6350(8) 0.0287(10) 0.4617(8) 0.063(6) Uani 1 1 d . . . . .
H17A H 0.6456 -0.0209 0.4585 0.094 Uiso 1 1 calc R U . . .
H17B H 0.6035 0.0303 0.4776 0.094 Uiso 1 1 calc R U . . .
H17C H 0.6648 0.0547 0.4846 0.094 Uiso 1 1 calc R U . . .
C18 C 0.5588(7) 0.0189(8) 0.3545(7) 0.049(5) Uani 1 1 d . . . . .
H18A H 0.5467 0.0404 0.3191 0.073 Uiso 1 1 calc R U . . .
H18B H 0.5293 0.0198 0.3731 0.073 Uiso 1 1 calc R U . . .
H18C H 0.5698 -0.0304 0.3506 0.073 Uiso 1 1 calc R U . . .
C19 C 0.5914(7) 0.1600(8) 0.4055(7) 0.044(4) Uani 1 1 d . . . . .
H19A H 0.6196 0.1874 0.4295 0.066 Uiso 1 1 calc R U . . .
H19B H 0.5603 0.1548 0.4216 0.066 Uiso 1 1 calc R U . . .
H19C H 0.5803 0.1850 0.3713 0.066 Uiso 1 1 calc R U . . .
C20 C 1.0197(6) 0.0488(9) 0.3311(6) 0.039(4) Uani 1 1 d . . . . .
H20A H 1.0353 0.0699 0.3027 0.047 Uiso 1 1 calc R U . . .
H20B H 1.0002 0.0048 0.3170 0.047 Uiso 1 1 calc R U . . .
C21 C 1.0639(6) 0.0322(8) 0.3803(6) 0.034(4) Uani 1 1 d . . . . .
H21A H 1.0479 0.0174 0.4102 0.040 Uiso 1 1 calc R U . . .
H21B H 1.0871 -0.0067 0.3726 0.040 Uiso 1 1 calc R U . . .
C22 C 1.1438(6) 0.0823(9) 0.4346(6) 0.037(4) Uani 1 1 d . . . . .
H22A H 1.1666 0.0465 0.4221 0.044 Uiso 1 1 calc R U . . .
H22B H 1.1351 0.0649 0.4680 0.044 Uiso 1 1 calc R U . . .
C23 C 1.1720(6) 0.1520(8) 0.4436(7) 0.036(4) Uani 1 1 d . . . . .
H23A H 1.2072 0.1460 0.4690 0.043 Uiso 1 1 calc R U . . .
H23B H 1.1786 0.1699 0.4095 0.043 Uiso 1 1 calc R U . . .
C24 C 1.1660(6) 0.2699(9) 0.4725(7) 0.040(4) Uani 1 1 d . . . . .
H24A H 1.1693 0.2903 0.4379 0.048 Uiso 1 1 calc R U . . .
H24B H 1.2025 0.2653 0.4958 0.048 Uiso 1 1 calc R U . . .
C25 C 1.1311(7) 0.3179(8) 0.4987(7) 0.045(5) Uani 1 1 d . . . . .
H25A H 1.1246 0.2947 0.5312 0.054 Uiso 1 1 calc R U . . .
H25B H 1.1500 0.3635 0.5093 0.054 Uiso 1 1 calc R U . . .
C26 C 1.0483(6) 0.3714(9) 0.4874(7) 0.041(4) Uani 1 1 d . . . . .
H26A H 1.0676 0.4142 0.5040 0.049 Uiso 1 1 calc R U . . .
H26B H 1.0375 0.3430 0.5156 0.049 Uiso 1 1 calc R U . . .
C27 C 0.9993(7) 0.3926(9) 0.4459(7) 0.047(5) Uani 1 1 d . . . . .
H27A H 0.9769 0.4259 0.4613 0.056 Uiso 1 1 calc R U . . .
H27B H 1.0100 0.4165 0.4156 0.056 Uiso 1 1 calc R U . . .
C28 C 0.9252(8) 0.3443(10) 0.3855(8) 0.056(5) Uani 1 1 d . . . . .
H28A H 0.9376 0.3661 0.3554 0.068 Uiso 1 1 calc R U . . .
H28B H 0.9005 0.3779 0.3976 0.068 Uiso 1 1 calc R U . . .
C29 C 0.8968(7) 0.2744(10) 0.3684(8) 0.055(5) Uani 1 1 d . . . . .
H29A H 0.8861 0.2520 0.3992 0.066 Uiso 1 1 calc R U . . .
H29B H 0.8638 0.2833 0.3403 0.066 Uiso 1 1 calc R U . . .
C30 C 0.9048(7) 0.1663(9) 0.3248(7) 0.045(4) Uani 1 1 d . . . . .
H30A H 0.8739 0.1795 0.2955 0.054 Uiso 1 1 calc R U . . .
H30B H 0.8909 0.1389 0.3517 0.054 Uiso 1 1 calc R U . . .
C31 C 0.9432(6) 0.1234(9) 0.3041(6) 0.037(4) Uani 1 1 d . . . . .
H31A H 0.9243 0.0827 0.2835 0.045 Uiso 1 1 calc R U . . .
H31B H 0.9595 0.1525 0.2799 0.045 Uiso 1 1 calc R U . . .
C32 C 0.9081(6) -0.0828(8) 0.4098(6) 0.030(4) Uani 1 1 d . . . . .
H32A H 0.9375 -0.0756 0.3909 0.036 Uiso 1 1 calc R U . . .
H32B H 0.8735 -0.0714 0.3848 0.036 Uiso 1 1 calc R U . . .
C33 C 0.9167(6) 0.0346(8) 0.4404(6) 0.028(4) Uani 1 1 d . . . . .
H33A H 0.8805 0.0496 0.4204 0.034 Uiso 1 1 calc R U . . .
H33B H 0.9424 0.0417 0.4172 0.034 Uiso 1 1 calc R U . . .
C34 C 0.9334(6) 0.0775(8) 0.4898(6) 0.029(4) Uani 1 1 d . . . . .
H34A H 0.9052 0.0760 0.5106 0.035 Uiso 1 1 calc R U . . .
H34B H 0.9673 0.0584 0.5123 0.035 Uiso 1 1 calc R U . . .
C35 C 0.9486(6) 0.1988(9) 0.5169(6) 0.032(4) Uani 1 1 d . . . . .
H35A H 0.9164 0.1972 0.5323 0.039 Uiso 1 1 calc R U . . .
H35B H 0.9512 0.2475 0.5030 0.039 Uiso 1 1 calc R U . . .
C36 C 0.9978(6) 0.1845(8) 0.5605(6) 0.032(4) Uani 1 1 d . . . . .
H36A H 1.0032 0.2232 0.5873 0.038 Uiso 1 1 calc R U . . .
H36B H 0.9936 0.1391 0.5788 0.038 Uiso 1 1 calc R U . . .
C37 C 1.0922(6) 0.1584(8) 0.5724(6) 0.029(4) Uani 1 1 d . . . . .
H37A H 1.0987 0.1895 0.6042 0.034 Uiso 1 1 calc R U . . .
H37B H 1.1225 0.1650 0.5548 0.034 Uiso 1 1 calc R U . . .
O11 O 1.0000 0.2753(9) 0.2500 0.049(4) Uani 1 2 d S T P . .
C44 C 1.0290(18) 0.312(2) 0.2946(17) 0.065(12) Uiso 0.5 1 d . . P A 1
H44A H 1.0076 0.3150 0.3221 0.078 Uiso 0.5 1 calc R U P A 1
H44B H 1.0369 0.3607 0.2843 0.078 Uiso 0.5 1 calc R U P A 1
C45 C 1.0543(16) 0.310(2) 0.2688(16) 0.058(11) Uiso 0.5 1 d . . P A 2
H45A H 1.0755 0.3061 0.2411 0.070 Uiso 0.5 1 calc R U P A 2
H45B H 1.0501 0.3610 0.2766 0.070 Uiso 0.5 1 calc R U P A 2
C46 C 1.0809(9) 0.2726(13) 0.3167(9) 0.080(7) Uiso 1 1 d . . . . .
H46A H 1.0728 0.2238 0.3258 0.120 Uiso 0.5 1 calc R U P A 1
H46B H 1.1010 0.2969 0.3488 0.120 Uiso 0.5 1 calc R U P A 1
H46C H 1.1026 0.2714 0.2898 0.120 Uiso 0.5 1 calc R U P A 1
H46D H 1.0560 0.2675 0.3404 0.120 Uiso 0.5 1 calc R U P A 2
H46E H 1.1127 0.2995 0.3350 0.120 Uiso 0.5 1 calc R U P A 2
H46F H 1.0920 0.2253 0.3071 0.120 Uiso 0.5 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
Gd1 O1 2.087(10) . ?
Gd1 N1 2.307(12) . ?
Gd1 N2 2.310(12) . ?
Gd1 N3 2.330(12) . ?
Gd1 Si3 3.409(5) . ?
Gd1 Si6 3.411(5) . ?
Gd1 Si1 3.438(5) . ?
K1 O10 2.770(10) . ?
K1 O7 2.825(10) . ?
K1 O5 2.829(11) . ?
K1 O6 2.832(10) . ?
K1 O3 2.841(10) . ?
K1 O2 2.871(11) . ?
K1 O9 2.877(10) . ?
K1 O4 2.884(11) . ?
K1 C35 3.387(15) . ?
Si1 N1 1.726(13) . ?
Si1 C4 1.866(16) . ?
Si1 C3 1.876(18) . ?
Si1 C2 1.94(2) . ?
Si2 N1 1.691(14) . ?
Si2 C5 1.863(17) . ?
Si2 C7 1.895(19) . ?
Si2 C6 1.905(17) . ?
Si3 N3 1.706(13) . ?
Si3 C8 1.865(16) . ?
Si3 C10 1.878(17) . ?
Si3 C9 1.880(16) . ?
Si4 N3 1.699(13) . ?
Si4 C13 1.875(15) . ?
Si4 C11 1.877(16) . ?
Si4 C12 1.887(16) . ?
Si5 N2 1.700(13) . ?
Si5 C15 1.868(17) . ?
Si5 C16 1.879(19) . ?
Si5 C14 1.882(15) . ?
Si6 N2 1.717(12) . ?
Si6 C19 1.858(16) . ?
Si6 C17 1.868(18) . ?
Si6 C18 1.884(17) . ?
O1 C1 1.316(17) . ?
O2 C21 1.410(17) . ?
O2 C22 1.466(17) . ?
O3 C23 1.414(17) . ?
O3 C24 1.430(19) . ?
O4 C25 1.403(19) . ?
O4 C26 1.407(18) . ?
O5 C28 1.41(2) . ?
O5 C27 1.449(19) . ?
O6 C30 1.410(19) . ?
O6 C29 1.417(18) . ?
O7 C20 1.425(17) . ?
O7 C31 1.428(17) . ?
O8 C33 1.409(17) . ?
O8 C32 1.420(17) . ?
O9 C35 1.422(17) . ?
O9 C34 1.450(17) . ?
O10 C36 1.437(16) . ?
O10 C37 1.445(17) . ?
C1 C1 1.18(3) 2_655 ?
C20 C21 1.52(2) . ?
C22 C23 1.49(2) . ?
C24 C25 1.53(2) . ?
C26 C27 1.50(2) . ?
C28 C29 1.52(3) . ?
C30 C31 1.46(2) . ?
C32 C37 1.49(2) 5_756 ?
C33 C34 1.48(2) . ?
C35 C36 1.51(2) . ?
C37 C32 1.49(2) 5_756 ?
O11 C44 1.40(4) . ?
O11 C44 1.40(4) 2_755 ?
O11 C45 1.51(4) . ?
O11 C45 1.51(4) 2_755 ?
C44 C46 1.51(5) . ?
C45 C46 1.45(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 N1 98.0(4) . . ?
O1 Gd1 N2 99.0(4) . . ?
N1 Gd1 N2 117.9(4) . . ?
O1 Gd1 N3 98.4(4) . . ?
N1 Gd1 N3 116.0(4) . . ?
N2 Gd1 N3 119.6(4) . . ?
O1 Gd1 Si3 75.4(3) . . ?
N1 Gd1 Si3 133.0(3) . . ?
N2 Gd1 Si3 109.1(3) . . ?
N3 Gd1 Si3 27.1(3) . . ?
O1 Gd1 Si6 75.9(3) . . ?
N1 Gd1 Si6 107.1(3) . . ?
N2 Gd1 Si6 27.2(3) . . ?
N3 Gd1 Si6 136.9(3) . . ?
Si3 Gd1 Si6 115.73(12) . . ?
O1 Gd1 Si1 75.3(3) . . ?
N1 Gd1 Si1 26.8(3) . . ?
N2 Gd1 Si1 135.0(3) . . ?
N3 Gd1 Si1 105.4(3) . . ?
Si3 Gd1 Si1 112.25(11) . . ?
Si6 Gd1 Si1 113.92(11) . . ?
O10 K1 O7 126.0(3) . . ?
O10 K1 O5 93.4(3) . . ?
O7 K1 O5 118.1(3) . . ?
O10 K1 O6 130.6(3) . . ?
O7 K1 O6 59.2(3) . . ?
O5 K1 O6 58.9(3) . . ?
O10 K1 O3 75.7(3) . . ?
O7 K1 O3 116.7(3) . . ?
O5 K1 O3 118.3(3) . . ?
O6 K1 O3 152.1(3) . . ?
O10 K1 O2 104.5(3) . . ?
O7 K1 O2 58.6(3) . . ?
O5 K1 O2 159.3(3) . . ?
O6 K1 O2 113.2(3) . . ?
O3 K1 O2 58.4(3) . . ?
O10 K1 O9 58.9(3) . . ?
O7 K1 O9 83.1(3) . . ?
O5 K1 O9 80.3(3) . . ?
O6 K1 O9 75.6(3) . . ?
O3 K1 O9 132.3(3) . . ?
O2 K1 O9 117.6(3) . . ?
O10 K1 O4 80.8(3) . . ?
O7 K1 O4 152.6(3) . . ?
O5 K1 O4 58.7(3) . . ?
O6 K1 O4 110.0(3) . . ?
O3 K1 O4 59.6(3) . . ?
O2 K1 O4 113.5(3) . . ?
O9 K1 O4 120.3(3) . . ?
O10 K1 C35 43.9(3) . . ?
O7 K1 C35 107.5(3) . . ?
O5 K1 C35 67.1(3) . . ?
O6 K1 C35 86.8(3) . . ?
O3 K1 C35 118.9(3) . . ?
O2 K1 C35 133.4(4) . . ?
O9 K1 C35 24.5(3) . . ?
O4 K1 C35 96.1(3) . . ?
N1 Si1 C4 111.8(7) . . ?
N1 Si1 C3 111.6(7) . . ?
C4 Si1 C3 107.1(8) . . ?
N1 Si1 C2 115.1(8) . . ?
C4 Si1 C2 105.9(7) . . ?
C3 Si1 C2 104.8(9) . . ?
N1 Si1 Gd1 37.0(4) . . ?
C4 Si1 Gd1 104.1(5) . . ?
C3 Si1 Gd1 80.6(6) . . ?
C2 Si1 Gd1 146.2(6) . . ?
N1 Si2 C5 115.3(8) . . ?
N1 Si2 C7 109.3(7) . . ?
C5 Si2 C7 106.8(8) . . ?
N1 Si2 C6 113.5(8) . . ?
C5 Si2 C6 105.0(8) . . ?
C7 Si2 C6 106.5(9) . . ?
N3 Si3 C8 112.6(7) . . ?
N3 Si3 C10 113.8(8) . . ?
C8 Si3 C10 105.7(8) . . ?
N3 Si3 C9 110.3(7) . . ?
C8 Si3 C9 108.4(8) . . ?
C10 Si3 C9 105.7(8) . . ?
N3 Si3 Gd1 38.5(4) . . ?
C8 Si3 Gd1 101.7(6) . . ?
C10 Si3 Gd1 148.2(6) . . ?
C9 Si3 Gd1 80.3(5) . . ?
N3 Si4 C13 110.6(6) . . ?
N3 Si4 C11 115.3(7) . . ?
C13 Si4 C11 106.7(7) . . ?
N3 Si4 C12 113.8(7) . . ?
C13 Si4 C12 104.2(8) . . ?
C11 Si4 C12 105.3(7) . . ?
N2 Si5 C15 115.5(7) . . ?
N2 Si5 C16 113.3(8) . . ?
C15 Si5 C16 106.4(9) . . ?
N2 Si5 C14 109.7(7) . . ?
C15 Si5 C14 105.0(8) . . ?
C16 Si5 C14 106.3(8) . . ?
N2 Si6 C19 111.2(7) . . ?
N2 Si6 C17 115.7(8) . . ?
C19 Si6 C17 104.6(9) . . ?
N2 Si6 C18 112.5(7) . . ?
C19 Si6 C18 106.2(8) . . ?
C17 Si6 C18 105.9(9) . . ?
N2 Si6 Gd1 37.9(4) . . ?
C19 Si6 Gd1 80.0(5) . . ?
C17 Si6 Gd1 147.9(7) . . ?
C18 Si6 Gd1 103.0(6) . . ?
Si2 N1 Si1 123.5(8) . . ?
Si2 N1 Gd1 120.1(7) . . ?
Si1 N1 Gd1 116.2(6) . . ?
Si4 N3 Si3 124.3(7) . . ?
Si4 N3 Gd1 121.1(6) . . ?
Si3 N3 Gd1 114.4(6) . . ?
Si5 N2 Si6 122.3(7) . . ?
Si5 N2 Gd1 122.1(6) . . ?
Si6 N2 Gd1 115.0(6) . . ?
C1 O1 Gd1 179.5(11) . . ?
C21 O2 C22 112.1(12) . . ?
C21 O2 K1 108.2(8) . . ?
C22 O2 K1 112.0(8) . . ?
C23 O3 C24 111.7(11) . . ?
C23 O3 K1 119.1(9) . . ?
C24 O3 K1 117.2(8) . . ?
C25 O4 C26 109.7(12) . . ?
C25 O4 K1 111.2(9) . . ?
C26 O4 K1 107.7(8) . . ?
C28 O5 C27 109.7(13) . . ?
C28 O5 K1 120.0(9) . . ?
C27 O5 K1 118.9(9) . . ?
C30 O6 C29 112.6(13) . . ?
C30 O6 K1 113.7(9) . . ?
C29 O6 K1 111.3(9) . . ?
C20 O7 C31 112.8(11) . . ?
C20 O7 K1 119.2(9) . . ?
C31 O7 K1 115.4(9) . . ?
C33 O8 C32 111.5(11) . . ?
C35 O9 C34 112.8(11) . . ?
C35 O9 K1 98.2(8) . . ?
C34 O9 K1 126.4(7) . . ?
C36 O10 C37 113.3(11) . . ?
C36 O10 K1 119.3(8) . . ?
C37 O10 K1 126.9(8) . . ?
C1 C1 O1 179.7(17) 2_655 . ?
O7 C20 C21 106.6(12) . . ?
O2 C21 C20 107.1(13) . . ?
O2 C22 C23 106.0(12) . . ?
O3 C23 C22 110.2(12) . . ?
O3 C24 C25 107.7(12) . . ?
O4 C25 C24 109.3(14) . . ?
O4 C26 C27 108.4(13) . . ?
O5 C27 C26 107.2(13) . . ?
O5 C28 C29 106.5(14) . . ?
O6 C29 C28 110.1(15) . . ?
O6 C30 C31 108.4(14) . . ?
O7 C31 C30 109.4(13) . . ?
O8 C32 C37 109.2(12) . 5_756 ?
O8 C33 C34 108.2(12) . . ?
O9 C34 C33 107.3(12) . . ?
O9 C35 C36 113.7(12) . . ?
O9 C35 K1 57.2(6) . . ?
C36 C35 K1 89.4(8) . . ?
O10 C36 C35 107.4(12) . . ?
O10 C37 C32 114.1(12) . 5_756 ?
C44 O11 C44 121(4) . 2_755 ?
C45 O11 C45 129(3) . 2_755 ?
O11 C44 C46 109(3) . . ?
C46 C45 O11 106(3) . . ?

_refine_diff_density_max         4.989
_refine_diff_density_min         -1.908
_refine_diff_density_rms         0.210

####################################################################### 
# 
# 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_ajr28
_database_code_depnum_ccdc_archive 'CCDC 1950293'
loop_
_audit_author_name
_audit_author_address
'Austin Ryan'
;University of California Irvine
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2020-01-20 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         ?
_chemical_formula_sum            'C42 H102 K N3 O12 Si6 Y'
_chemical_formula_weight         1137.81

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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      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                   11.0774(7)
_cell_length_b                   27.0905(18)
_cell_length_c                   21.7959(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.0003(9)
_cell_angle_gamma                90
_cell_volume                     6346.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9025
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.33

_exptl_crystal_description       square
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             2452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.227
_exptl_absorpt_coefficient_mu    1.147
_shelx_estimated_absorpt_T_min   0.691
_shelx_estimated_absorpt_T_max   0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6480
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
77263 Corrected reflections written to file ajr28s.hkl 
Estimated minimum and maximum transmission:  0.6480  0.7458 
The ratio of these values is more reliable than their absolute values! 
Additional spherical absorption correction applied with mu*r =  0.2000 
Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76302
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.221
_diffrn_reflns_theta_max         28.909
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15678
_reflns_number_gt                12476
_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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_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)+(0.0669P)²+6.8680P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         15678
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1384
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
# start Validation Reply Form
_vrf_PLAT201_ajr28               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         12 Report
RESPONSE: Disordered atoms were modeled isotropically
;
# end Validation Reply Form 

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 -0.02802(2) 0.71748(2) 0.51381(2) 0.02791(8) Uani 0.97 1 d . . P A 1
Y2 Y -0.0148(7) 0.7391(3) 0.4886(4) 0.0208(14) Uani 0.03 1 d . . P A 2
Si1 Si 0.14020(7) 0.62099(3) 0.47884(4) 0.03412(17) Uani 1 1 d . . . . .
Si2 Si 0.02016(7) 0.68404(3) 0.36814(3) 0.02907(15) Uani 1 1 d . . . . .
Si3 Si 0.07025(7) 0.76128(3) 0.66377(3) 0.03420(17) Uani 1 1 d . . . . .
Si4 Si 0.23351(6) 0.78812(3) 0.57832(4) 0.02936(16) Uani 1 1 d . . . . .
Si5 Si -0.34078(6) 0.69997(3) 0.46596(3) 0.02816(15) Uani 1 1 d . . . . .
Si6 Si -0.26058(6) 0.80550(3) 0.47592(3) 0.02452(14) Uani 1 1 d . . . . .
N1 N 0.05434(19) 0.67124(7) 0.44708(10) 0.0261(4) Uani 1 1 d . . . . .
N2 N -0.22719(17) 0.74412(7) 0.48085(9) 0.0231(4) Uani 1 1 d . . . . .
N3 N 0.10274(18) 0.76095(7) 0.59081(9) 0.0256(4) Uani 1 1 d . . . . .
C1 C 0.0442(3) 0.56395(11) 0.47577(17) 0.0488(8) Uani 1 1 d . . . . .
H1A H -0.0168 0.5688 0.5011 0.073 Uiso 1 1 calc R U . . .
H1B H 0.0984 0.5361 0.4928 0.073 Uiso 1 1 calc R U . . .
H1C H 0.0008 0.5570 0.4318 0.073 Uiso 1 1 calc R U . . .
C2 C 0.2198(4) 0.63176(13) 0.56378(17) 0.0617(11) Uani 1 1 d . . . . .
H2A H 0.2804 0.6585 0.5668 0.093 Uiso 1 1 calc R U . . .
H2B H 0.2627 0.6015 0.5818 0.093 Uiso 1 1 calc R U . . .
H2C H 0.1579 0.6409 0.5872 0.093 Uiso 1 1 calc R U . . .
C3 C 0.2682(3) 0.60438(13) 0.4395(2) 0.0561(9) Uani 1 1 d . . . . .
H3A H 0.2320 0.5951 0.3954 0.084 Uiso 1 1 calc R U . . .
H3B H 0.3160 0.5766 0.4618 0.084 Uiso 1 1 calc R U . . .
H3C H 0.3234 0.6328 0.4407 0.084 Uiso 1 1 calc R U . . .
C4 C -0.0485(3) 0.62991(12) 0.31763(14) 0.0440(7) Uani 1 1 d . . . . .
H4A H 0.0105 0.6024 0.3255 0.066 Uiso 1 1 calc R U . . .
H4B H -0.0659 0.6393 0.2729 0.066 Uiso 1 1 calc R U . . .
H4C H -0.1261 0.6198 0.3282 0.066 Uiso 1 1 calc R U . . .
C5 C -0.0935(3) 0.73623(12) 0.34855(14) 0.0433(7) Uani 1 1 d . . . . .
H5A H -0.1713 0.7270 0.3594 0.065 Uiso 1 1 calc R U . A 1
H5B H -0.1101 0.7435 0.3032 0.065 Uiso 1 1 calc R U . A 1
H5C H -0.0585 0.7656 0.3727 0.065 Uiso 1 1 calc R U . A 1
C6 C 0.1561(3) 0.70456(13) 0.33726(16) 0.0456(7) Uani 1 1 d . . . . .
H6A H 0.1944 0.7337 0.3609 0.068 Uiso 1 1 calc R U . . .
H6B H 0.1275 0.7129 0.2923 0.068 Uiso 1 1 calc R U . . .
H6C H 0.2174 0.6778 0.3425 0.068 Uiso 1 1 calc R U . . .
C7 C 0.1350(4) 0.70619(13) 0.71259(15) 0.0608(10) Uani 1 1 d . . . . .
H7A H 0.0998 0.6760 0.6905 0.091 Uiso 1 1 calc R U . . .
H7B H 0.1135 0.7080 0.7536 0.091 Uiso 1 1 calc R U . . .
H7C H 0.2257 0.7057 0.7192 0.091 Uiso 1 1 calc R U . . .
C8 C -0.1012(3) 0.76295(13) 0.65735(14) 0.0457(7) Uani 1 1 d . . . . .
H8A H -0.1359 0.7937 0.6368 0.069 Uiso 1 1 calc R U . . .
H8B H -0.1166 0.7612 0.6997 0.069 Uiso 1 1 calc R U . . .
H8C H -0.1409 0.7348 0.6322 0.069 Uiso 1 1 calc R U . . .
C9 C 0.1308(3) 0.81715(13) 0.71286(15) 0.0478(8) Uani 1 1 d . . . . .
H9A H 0.2215 0.8187 0.7199 0.072 Uiso 1 1 calc R U . . .
H9B H 0.1087 0.8149 0.7537 0.072 Uiso 1 1 calc R U . . .
H9C H 0.0937 0.8470 0.6906 0.072 Uiso 1 1 calc R U . . .
C10 C 0.3805(3) 0.76921(12) 0.63632(16) 0.0443(7) Uani 1 1 d . . . . .
H10A H 0.3770 0.7796 0.6789 0.066 Uiso 1 1 calc R U . . .
H10B H 0.4519 0.7849 0.6250 0.066 Uiso 1 1 calc R U . . .
H10C H 0.3896 0.7333 0.6353 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2331(3) 0.85765(10) 0.57977(17) 0.0444(7) Uani 1 1 d . . . . .
H11A H 0.1636 0.8700 0.5465 0.067 Uiso 1 1 calc R U . . .
H11B H 0.3117 0.8700 0.5726 0.067 Uiso 1 1 calc R U . . .
H11C H 0.2237 0.8691 0.6210 0.067 Uiso 1 1 calc R U . . .
C12 C 0.2536(3) 0.77238(12) 0.49740(15) 0.0444(7) Uani 1 1 d . . . . .
H12A H 0.2616 0.7365 0.4938 0.067 Uiso 1 1 calc R U . . .
H12B H 0.3287 0.7885 0.4909 0.067 Uiso 1 1 calc R U . . .
H12C H 0.1810 0.7839 0.4654 0.067 Uiso 1 1 calc R U . . .
C13 C -0.4073(3) 0.68752(12) 0.53579(14) 0.0409(7) Uani 1 1 d . . . . .
H13A H -0.3412 0.6757 0.5712 0.061 Uiso 1 1 calc R U . . .
H13B H -0.4724 0.6623 0.5246 0.061 Uiso 1 1 calc R U . . .
H13C H -0.4430 0.7180 0.5480 0.061 Uiso 1 1 calc R U . . .
C14 C -0.2782(3) 0.64005(11) 0.44442(16) 0.0441(7) Uani 1 1 d . . . . .
H14A H -0.2600 0.6430 0.4028 0.066 Uiso 1 1 calc R U . . .
H14B H -0.3401 0.6140 0.4432 0.066 Uiso 1 1 calc R U . . .
H14C H -0.2017 0.6317 0.4760 0.066 Uiso 1 1 calc R U . . .
C15 C -0.4755(3) 0.71496(13) 0.39810(15) 0.0468(8) Uani 1 1 d . . . . .
H15A H -0.5226 0.7426 0.4098 0.070 Uiso 1 1 calc R U . . .
H15B H -0.5298 0.6860 0.3879 0.070 Uiso 1 1 calc R U . . .
H15C H -0.4446 0.7241 0.3612 0.070 Uiso 1 1 calc R U . . .
C16 C -0.3725(3) 0.82499(11) 0.52410(14) 0.0372(6) Uani 1 1 d . . . . .
H16A H -0.4533 0.8092 0.5073 0.056 Uiso 1 1 calc R U . . .
H16B H -0.3825 0.8609 0.5219 0.056 Uiso 1 1 calc R U . . .
H16C H -0.3398 0.8150 0.5682 0.056 Uiso 1 1 calc R U . . .
C17 C -0.1157(2) 0.84304(10) 0.50450(14) 0.0343(6) Uani 1 1 d . . . . .
H17A H -0.0785 0.8353 0.5490 0.052 Uiso 1 1 calc R U . . .
H17B H -0.1365 0.8782 0.5004 0.052 Uiso 1 1 calc R U . . .
H17C H -0.0562 0.8352 0.4791 0.052 Uiso 1 1 calc R U . . .
C18 C -0.3282(3) 0.82870(11) 0.39371(13) 0.0375(6) Uani 1 1 d . . . . .
H18A H -0.2738 0.8193 0.3663 0.056 Uiso 1 1 calc R U . . .
H18B H -0.3355 0.8647 0.3944 0.056 Uiso 1 1 calc R U . . .
H18C H -0.4108 0.8142 0.3774 0.056 Uiso 1 1 calc R U . . .
K1 K 0.73560(7) 0.53019(2) 0.75851(3) 0.04753(18) Uani 1 1 d . . . . .
O1 O 0.7928(5) 0.5489(2) 0.9149(3) 0.0483(14) Uiso 0.5 1 d . . P B 2
O2 O 0.7816(4) 0.55458(16) 0.8947(2) 0.0302(10) Uiso 0.5 1 d . . P B 1
O3 O 0.6199(4) 0.49320(17) 0.9609(2) 0.0472(10) Uiso 0.5 1 d . . P B 1
O4 O 0.4696(4) 0.5794(2) 0.7704(2) 0.0276(10) Uiso 0.4 1 d . . P B 1
O5 O 0.6059(4) 0.48656(15) 0.9219(2) 0.0372(9) Uiso 0.5 1 d . . P B 2
O6 O 0.3904(4) 0.53538(16) 0.8718(2) 0.0408(9) Uiso 0.5 1 d . . P B 1
O7 O 0.3731(4) 0.52270(15) 0.83596(19) 0.0355(8) Uiso 0.5 1 d . . P B 2
O8 O 0.4707(3) 0.60109(15) 0.77452(17) 0.0383(8) Uiso 0.6 1 d . . P B 2
O9 O 0.64946(17) 0.62503(7) 0.70973(9) 0.0351(4) Uiso 1 1 d . . . . .
O10 O 0.8535(3) 0.62189(13) 0.81272(17) 0.0349(8) Uiso 0.6 1 d . . P B 1
O11 O 0.8211(5) 0.62435(19) 0.8307(3) 0.0342(11) Uiso 0.4 1 d . . P B 2
O12 O 0.9864(2) 0.50427(9) 0.82736(11) 0.0514(5) Uiso 1 1 d . . . . .
O13 O 0.8292(2) 0.42505(9) 0.78850(12) 0.0550(6) Uiso 1 1 d . . . . .
O14 O 0.5622(4) 0.44650(16) 0.7744(2) 0.0440(10) Uiso 0.5 1 d . . P B 2
O15 O 0.5862(4) 0.4328(2) 0.7431(2) 0.0497(11) Uiso 0.5 1 d . . P B 1
O16 O 0.4911(5) 0.4988(2) 0.6623(2) 0.0495(12) Uiso 0.5 1 d . . P B 1
O17 O 0.5275(5) 0.51407(19) 0.6622(2) 0.0425(11) Uiso 0.5 1 d . . P B 2
O18 O 0.6999(5) 0.52701(18) 0.6184(2) 0.0424(11) Uiso 0.5 1 d . . P B 1
O19 O 0.7501(5) 0.52847(18) 0.6221(2) 0.0441(12) Uiso 0.5 1 d . . P B 2
O20 O 0.9269(6) 0.5525(2) 0.7041(3) 0.0476(16) Uiso 0.5 1 d . . P B 1
O21 O 0.9658(7) 0.5527(2) 0.7130(3) 0.0508(16) Uiso 0.5 1 d . . P B 2
C19 C 0.8185(4) 0.51320(15) 0.94688(19) 0.0601(9) Uiso 1 1 d . . . . .
H19A H 0.8981 0.4981 0.9436 0.072 Uiso 0.5 1 calc R U P B 1
H19B H 0.8323 0.5288 0.9891 0.072 Uiso 0.5 1 calc R U P B 1
H19C H 0.8126 0.5203 0.9906 0.072 Uiso 0.5 1 calc R U P B 2
H19D H 0.9047 0.5027 0.9482 0.072 Uiso 0.5 1 calc R U P B 2
C20 C 0.7232(7) 0.4734(3) 0.9419(4) 0.0531(19) Uiso 0.5 1 d . . P B 1
H20A H 0.6971 0.4614 0.8978 0.064 Uiso 0.5 1 calc R U P B 1
H20B H 0.7584 0.4453 0.9695 0.064 Uiso 0.5 1 calc R U P B 1
C21 C 0.7271(6) 0.4724(2) 0.9182(4) 0.0386(14) Uiso 0.5 1 d . . P B 2
H21A H 0.7288 0.4670 0.8735 0.046 Uiso 0.5 1 calc R U P B 2
H21B H 0.7509 0.4411 0.9416 0.046 Uiso 0.5 1 calc R U P B 2
C22 C 0.5045(7) 0.4692(3) 0.9369(4) 0.0543(16) Uiso 0.5 1 d . . P B 1
H22A H 0.4919 0.4436 0.9672 0.065 Uiso 0.5 1 calc R U P B 1
H22B H 0.5048 0.4528 0.8964 0.065 Uiso 0.5 1 calc R U P B 1
C23 C 0.5114(5) 0.4559(2) 0.8859(3) 0.0399(13) Uiso 0.5 1 d . . P B 2
H23A H 0.5099 0.4241 0.9080 0.048 Uiso 0.5 1 calc R U P B 2
H23B H 0.5287 0.4491 0.8443 0.048 Uiso 0.5 1 calc R U P B 2
C24 C 0.4006(6) 0.5062(3) 0.9270(3) 0.0505(15) Uiso 0.5 1 d . . P B 1
H24A H 0.3212 0.4885 0.9239 0.061 Uiso 0.5 1 calc R U P B 1
H24B H 0.4143 0.5282 0.9643 0.061 Uiso 0.5 1 calc R U P B 1
C25 C 0.3875(6) 0.4812(2) 0.8769(3) 0.0396(13) Uiso 0.5 1 d . . P B 2
H25A H 0.3208 0.4571 0.8595 0.048 Uiso 0.5 1 calc R U P B 2
H25B H 0.3768 0.4920 0.9186 0.048 Uiso 0.5 1 calc R U P B 2
C26 C 0.4791(7) 0.5742(2) 0.8798(3) 0.0392(13) Uiso 0.5 1 d . . P B 1
H26A H 0.5633 0.5601 0.8842 0.047 Uiso 0.5 1 calc R U P B 1
H26B H 0.4787 0.5928 0.9188 0.047 Uiso 0.5 1 calc R U P B 1
C27 C 0.4248(6) 0.5674(2) 0.8668(3) 0.0369(13) Uiso 0.5 1 d . . P B 2
H27A H 0.5157 0.5637 0.8836 0.044 Uiso 0.5 1 calc R U P B 2
H27B H 0.3869 0.5748 0.9025 0.044 Uiso 0.5 1 calc R U P B 2
C28 C 0.4495(8) 0.6076(3) 0.8252(3) 0.0441(16) Uiso 0.5 1 d . . P B 1
H28A H 0.5042 0.6369 0.8330 0.053 Uiso 0.5 1 calc R U P B 1
H28B H 0.3619 0.6187 0.8172 0.053 Uiso 0.5 1 calc R U P B 1
C29 C 0.3981(6) 0.6083(2) 0.8193(3) 0.0332(12) Uiso 0.5 1 d . . P B 2
H29A H 0.3086 0.6084 0.7976 0.040 Uiso 0.5 1 calc R U P B 2
H29B H 0.4189 0.6405 0.8408 0.040 Uiso 0.5 1 calc R U P B 2
C30 C 0.4497(5) 0.64173(19) 0.7302(2) 0.0401(11) Uiso 0.6 1 d . . P B 2
H30A H 0.3733 0.6355 0.6967 0.048 Uiso 0.6 1 calc R U P B 2
H30B H 0.4372 0.6725 0.7524 0.048 Uiso 0.6 1 calc R U P B 2
C31 C 0.4368(6) 0.6063(2) 0.7127(3) 0.0294(13) Uiso 0.4 1 d . . P B 1
H31A H 0.3743 0.6309 0.7184 0.035 Uiso 0.4 1 calc R U P B 1
H31B H 0.3921 0.5827 0.6805 0.035 Uiso 0.4 1 calc R U P B 1
C32 C 0.5289(7) 0.6464(3) 0.7087(4) 0.0358(15) Uiso 0.4 1 d . . P B 2
H32B H 0.5504 0.6816 0.7178 0.043 Uiso 0.4 1 calc R U P B 2
H32A H 0.4876 0.6455 0.6630 0.043 Uiso 0.4 1 calc R U P B 2
C33 C 0.5220(4) 0.63290(19) 0.6830(3) 0.0367(10) Uiso 0.6 1 d . . P B 1
H33A H 0.5038 0.6234 0.6378 0.044 Uiso 0.6 1 calc R U P B 1
H33B H 0.5048 0.6687 0.6847 0.044 Uiso 0.6 1 calc R U P B 1
C34 C 0.7108(5) 0.6704(2) 0.7325(2) 0.0387(11) Uiso 0.6 1 d . . P B 2
H34A H 0.7651 0.6802 0.7045 0.046 Uiso 0.6 1 calc R U P B 2
H34B H 0.6472 0.6966 0.7299 0.046 Uiso 0.6 1 calc R U P B 2
C35 C 0.7517(8) 0.6565(3) 0.7280(4) 0.0392(17) Uiso 0.4 1 d . . P B 1
H35A H 0.7771 0.6613 0.6879 0.047 Uiso 0.4 1 calc R U P B 1
H35B H 0.7120 0.6881 0.7351 0.047 Uiso 0.4 1 calc R U P B 1
C36 C 0.7842(7) 0.6678(3) 0.7961(4) 0.0418(16) Uiso 0.4 1 d . . P B 2
H36A H 0.8619 0.6860 0.7965 0.050 Uiso 0.4 1 calc R U P B 2
H36B H 0.7393 0.6876 0.8217 0.050 Uiso 0.4 1 calc R U P B 2
C37 C 0.8433(5) 0.65835(19) 0.7642(2) 0.0393(10) Uiso 0.6 1 d . . P B 1
H37A H 0.8529 0.6915 0.7838 0.047 Uiso 0.6 1 calc R U P B 1
H37B H 0.9117 0.6536 0.7428 0.047 Uiso 0.6 1 calc R U P B 1
C38 C 0.8064(5) 0.6377(2) 0.8637(3) 0.0331(11) Uiso 0.5 1 d . . P B 1
H38A H 0.7145 0.6400 0.8506 0.040 Uiso 0.5 1 calc R U P B 1
H38B H 0.8399 0.6707 0.8782 0.040 Uiso 0.5 1 calc R U P B 1
C39 C 0.8354(7) 0.6316(3) 0.8941(4) 0.0509(16) Uiso 0.5 1 d . . P B 2
H39A H 0.7544 0.6409 0.9024 0.061 Uiso 0.5 1 calc R U P B 2
H39B H 0.8944 0.6591 0.9084 0.061 Uiso 0.5 1 calc R U P B 2
C40 C 0.8442(6) 0.6014(2) 0.9153(3) 0.0351(12) Uiso 0.5 1 d . . P B 1
H40A H 0.9355 0.5968 0.9255 0.042 Uiso 0.5 1 calc R U P B 1
H40B H 0.8206 0.6134 0.9537 0.042 Uiso 0.5 1 calc R U P B 1
C41 C 0.8823(7) 0.5866(3) 0.9297(3) 0.0443(15) Uiso 0.5 1 d . . P B 2
H41A H 0.9600 0.5758 0.9190 0.053 Uiso 0.5 1 calc R U P B 2
H41B H 0.9013 0.5936 0.9756 0.053 Uiso 0.5 1 calc R U P B 2
C42 C 1.0329(4) 0.45637(14) 0.81996(19) 0.0599(9) Uiso 1 1 d . . . . .
H42A H 1.1154 0.4519 0.8496 0.072 Uiso 1 1 calc R U . . .
H42B H 1.0428 0.4522 0.7763 0.072 Uiso 1 1 calc R U . . .
C43 C 0.9449(4) 0.41930(15) 0.83298(19) 0.0594(9) Uiso 1 1 d . . . . .
H43A H 0.9779 0.3857 0.8297 0.071 Uiso 1 1 calc R U . . .
H43B H 0.9339 0.4238 0.8764 0.071 Uiso 1 1 calc R U . . .
C44 C 0.7618(7) 0.3843(2) 0.7922(3) 0.0348(14) Uiso 0.5 1 d . . P B 1
H44A H 0.7378 0.3831 0.8331 0.042 Uiso 0.5 1 calc R U P B 1
H44B H 0.8098 0.3541 0.7881 0.042 Uiso 0.5 1 calc R U P B 1
C45 C 0.7205(8) 0.3895(3) 0.7893(4) 0.054(2) Uiso 0.5 1 d . . P B 2
H45A H 0.7432 0.3561 0.7775 0.065 Uiso 0.5 1 calc R U P B 2
H45B H 0.7097 0.3877 0.8330 0.065 Uiso 0.5 1 calc R U P B 2
C46 C 0.6511(7) 0.3883(3) 0.7393(3) 0.0449(14) Uiso 0.5 1 d . . P B 1
H46A H 0.6766 0.3873 0.6988 0.054 Uiso 0.5 1 calc R U P B 1
H46B H 0.5954 0.3598 0.7402 0.054 Uiso 0.5 1 calc R U P B 1
C47 C 0.6064(7) 0.4028(3) 0.7489(3) 0.0497(16) Uiso 0.5 1 d . . P B 2
H47A H 0.5456 0.3756 0.7461 0.060 Uiso 0.5 1 calc R U P B 2
H47B H 0.6173 0.4095 0.7059 0.060 Uiso 0.5 1 calc R U P B 2
C48 C 0.4687(7) 0.4351(3) 0.6993(4) 0.0546(17) Uiso 0.5 1 d . . P B 1
H48A H 0.4805 0.4155 0.6629 0.066 Uiso 0.5 1 calc R U P B 1
H48B H 0.4143 0.4148 0.7192 0.066 Uiso 0.5 1 calc R U P B 1
C49 C 0.4370(6) 0.4582(3) 0.7472(3) 0.0499(15) Uiso 0.5 1 d . . P B 2
H49A H 0.4016 0.4775 0.7773 0.060 Uiso 0.5 1 calc R U P B 2
H49B H 0.3873 0.4278 0.7359 0.060 Uiso 0.5 1 calc R U P B 2
C50 C 0.4101(8) 0.4645(3) 0.6780(4) 0.0586(18) Uiso 0.5 1 d . . P B 1
H50A H 0.3653 0.4789 0.7079 0.070 Uiso 0.5 1 calc R U P B 1
H50B H 0.3486 0.4531 0.6398 0.070 Uiso 0.5 1 calc R U P B 1
C51 C 0.4358(7) 0.4888(3) 0.6880(4) 0.0528(17) Uiso 0.5 1 d . . P B 2
H51A H 0.3943 0.4666 0.6532 0.063 Uiso 0.5 1 calc R U P B 2
H51B H 0.3741 0.5149 0.6894 0.063 Uiso 0.5 1 calc R U P B 2
C52 C 0.4889(8) 0.4993(3) 0.5984(4) 0.0512(19) Uiso 0.5 1 d . . P B 1
H52A H 0.4033 0.5064 0.5736 0.061 Uiso 0.5 1 calc R U P B 1
H52B H 0.5129 0.4664 0.5856 0.061 Uiso 0.5 1 calc R U P B 1
C53 C 0.5345(8) 0.5028(3) 0.6004(4) 0.0493(19) Uiso 0.5 1 d . . P B 2
H53A H 0.4517 0.5070 0.5709 0.059 Uiso 0.5 1 calc R U P B 2
H53B H 0.5611 0.4681 0.5980 0.059 Uiso 0.5 1 calc R U P B 2
C54 C 0.5749(7) 0.5370(3) 0.5844(3) 0.0479(17) Uiso 0.5 1 d . . P B 1
H54A H 0.5701 0.5372 0.5384 0.057 Uiso 0.5 1 calc R U P B 1
H54B H 0.5497 0.5700 0.5962 0.057 Uiso 0.5 1 calc R U P B 1
C55 C 0.6254(7) 0.5366(3) 0.5825(3) 0.0452(16) Uiso 0.5 1 d . . P B 2
H55A H 0.6258 0.5311 0.5377 0.054 Uiso 0.5 1 calc R U P B 2
H55B H 0.6003 0.5712 0.5871 0.054 Uiso 0.5 1 calc R U P B 2
C56 C 0.7846(8) 0.5613(3) 0.6022(4) 0.0512(19) Uiso 0.5 1 d . . P B 1
H56A H 0.7630 0.5951 0.6129 0.061 Uiso 0.5 1 calc R U P B 1
H56B H 0.7778 0.5599 0.5561 0.061 Uiso 0.5 1 calc R U P B 1
C57 C 0.8363(9) 0.5608(3) 0.6099(4) 0.0532(19) Uiso 0.5 1 d . . P B 2
H57A H 0.8149 0.5948 0.6202 0.064 Uiso 0.5 1 calc R U P B 2
H57B H 0.8355 0.5596 0.5645 0.064 Uiso 0.5 1 calc R U P B 2
C58 C 0.9149(9) 0.5496(3) 0.6370(4) 0.054(2) Uiso 0.5 1 d . . P B 1
H58A H 0.9370 0.5160 0.6257 0.064 Uiso 0.5 1 calc R U P B 1
H58B H 0.9729 0.5732 0.6245 0.064 Uiso 0.5 1 calc R U P B 1
C59 C 0.9624(10) 0.5478(4) 0.6483(4) 0.065(3) Uiso 0.5 1 d . . P B 2
H59A H 0.9828 0.5135 0.6392 0.078 Uiso 0.5 1 calc R U P B 2
H59B H 1.0250 0.5699 0.6372 0.078 Uiso 0.5 1 calc R U P B 2
C60 C 1.0562(10) 0.5458(3) 0.7378(4) 0.050(2) Uiso 0.5 1 d . . P B 1
H60A H 1.0882 0.5147 0.7240 0.060 Uiso 0.5 1 calc R U P B 1
H60B H 1.1067 0.5734 0.7275 0.060 Uiso 0.5 1 calc R U P B 1
C61 C 1.0813(10) 0.5449(5) 0.7553(6) 0.070(3) Uiso 0.5 1 d . . P B 2
H61A H 1.1377 0.5728 0.7529 0.084 Uiso 0.5 1 calc R U P B 2
H61B H 1.1195 0.5143 0.7438 0.084 Uiso 0.5 1 calc R U P B 2
C62 C 1.0683(8) 0.5443(3) 0.8057(4) 0.046(2) Uiso 0.5 1 d . . P B 1
H62A H 1.0457 0.5771 0.8197 0.055 Uiso 0.5 1 calc R U P B 1
H62B H 1.1566 0.5381 0.8270 0.055 Uiso 0.5 1 calc R U P B 1
C63 C 1.0635(9) 0.5405(3) 0.8219(4) 0.051(2) Uiso 0.5 1 d . . P B 2
H63A H 1.1452 0.5346 0.8516 0.062 Uiso 0.5 1 calc R U P B 2
H63B H 1.0302 0.5721 0.8339 0.062 Uiso 0.5 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
Y1 N3 2.264(2) . ?
Y1 N2 2.2667(19) . ?
Y1 N1 2.271(2) . ?
Y1 Si3 3.3992(8) . ?
Y1 Si5 3.4012(7) . ?
Y1 Si1 3.4019(8) . ?
Y2 N1 2.263(8) . ?
Y2 N2 2.321(8) . ?
Y2 N3 2.368(8) . ?
Y2 C5 2.965(9) . ?
Y2 Si2 3.124(8) . ?
Y2 Si6 3.218(7) . ?
Y2 Si4 3.249(8) . ?
Si1 N1 1.708(2) . ?
Si1 C1 1.868(3) . ?
Si1 C2 1.871(3) . ?
Si1 C3 1.881(4) . ?
Si2 N1 1.705(2) . ?
Si2 C5 1.872(3) . ?
Si2 C6 1.876(3) . ?
Si2 C4 1.881(3) . ?
Si3 N3 1.713(2) . ?
Si3 C8 1.870(3) . ?
Si3 C7 1.872(3) . ?
Si3 C9 1.881(3) . ?
Si4 N3 1.705(2) . ?
Si4 C10 1.875(3) . ?
Si4 C12 1.879(3) . ?
Si4 C11 1.884(3) . ?
Si5 N2 1.709(2) . ?
Si5 C14 1.869(3) . ?
Si5 C15 1.874(3) . ?
Si5 C13 1.875(3) . ?
Si6 N2 1.701(2) . ?
Si6 C17 1.875(3) . ?
Si6 C18 1.876(3) . ?
Si6 C16 1.883(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
K1 O20 2.735(6) . ?
K1 O17 2.752(5) . ?
K1 O9 2.855(2) . ?
K1 O12 2.907(3) . ?
K1 O10 2.920(3) . ?
K1 O2 2.963(5) . ?
K1 O18 2.985(5) . ?
K1 O21 3.013(7) . ?
K1 O19 3.016(5) . ?
K1 O11 3.027(5) . ?
K1 O14 3.045(4) . ?
K1 O13 3.047(3) . ?
O1 C19 1.186(6) . ?
O1 C41 1.405(8) . ?
O2 C40 1.462(7) . ?
O2 C19 1.578(6) . ?
O3 C20 1.412(9) . ?
O3 C22 1.416(8) . ?
O4 C31 1.423(8) . ?
O4 C28 1.480(8) . ?
O5 C23 1.415(7) . ?
O5 C21 1.417(8) . ?
O6 C24 1.420(8) . ?
O6 C26 1.420(8) . ?
O7 C25 1.420(7) . ?
O7 C27 1.435(8) . ?
O8 C29 1.420(7) . ?
O8 C30 1.446(6) . ?
O9 C35 1.396(8) . ?
O9 C33 1.408(5) . ?
O9 C34 1.434(6) . ?
O9 C32 1.451(7) . ?
O10 C38 1.404(7) . ?
O10 C37 1.431(6) . ?
O11 C39 1.366(9) . ?
O11 C36 1.405(9) . ?
O12 C63 1.325(9) . ?
O12 C42 1.419(4) . ?
O12 C62 1.559(9) . ?
O13 C44 1.347(7) . ?
O13 C43 1.416(4) . ?
O13 C45 1.545(9) . ?
O14 C49 1.406(8) . ?
O14 C47 1.444(9) . ?
O15 C48 1.417(8) . ?
O15 C46 1.418(8) . ?
O16 C52 1.388(9) . ?
O16 C50 1.389(10) . ?
O17 C53 1.401(9) . ?
O17 C51 1.448(9) . ?
O18 C56 1.423(10) . ?
O18 C54 1.430(9) . ?
O19 C57 1.368(10) . ?
O19 C55 1.457(9) . ?
O20 C58 1.439(10) . ?
O20 C60 1.455(11) . ?
O21 C61 1.399(12) . ?
O21 C59 1.408(11) . ?
C19 C20 1.495(9) . ?
C19 C21 1.527(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.502(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C25 1.504(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C28 1.468(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C29 1.496(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C32 1.097(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C33 1.457(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32A 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.429(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C37 1.126(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C40 1.476(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C41 1.471(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.474(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C46 1.470(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C47 1.401(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C50 1.061(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C51 1.531(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C54 1.478(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C55 1.480(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C58 1.493(12) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C59 1.487(12) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C62 1.454(13) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C63 1.518(14) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Y1 N2 117.93(7) . . ?
N3 Y1 N1 118.52(7) . . ?
N2 Y1 N1 118.92(7) . . ?
N3 Y1 Si3 26.74(6) . . ?
N2 Y1 Si3 104.73(5) . . ?
N1 Y1 Si3 136.34(5) . . ?
N3 Y1 Si5 136.17(5) . . ?
N2 Y1 Si5 26.62(5) . . ?
N1 Y1 Si5 105.30(5) . . ?
Si3 Y1 Si5 114.14(2) . . ?
N3 Y1 Si1 106.19(5) . . ?
N2 Y1 Si1 135.85(5) . . ?
N1 Y1 Si1 26.64(5) . . ?
Si3 Y1 Si1 114.73(2) . . ?
Si5 Y1 Si1 113.37(2) . . ?
N1 Y2 N2 117.0(4) . . ?
N1 Y2 N3 114.6(3) . . ?
N2 Y2 N3 111.8(3) . . ?
N1 Y2 C5 67.1(2) . . ?
N2 Y2 C5 83.5(2) . . ?
N3 Y2 C5 158.9(4) . . ?
N1 Y2 Si2 32.15(12) . . ?
N2 Y2 Si2 107.3(3) . . ?
N3 Y2 Si2 139.3(3) . . ?
C5 Y2 Si2 35.70(11) . . ?
N1 Y2 Si6 141.4(3) . . ?
N2 Y2 Si6 30.66(11) . . ?
N3 Y2 Si6 101.7(3) . . ?
C5 Y2 Si6 84.0(2) . . ?
Si2 Y2 Si6 118.0(2) . . ?
N1 Y2 Si4 104.7(3) . . ?
N2 Y2 Si4 135.7(3) . . ?
N3 Y2 Si4 30.51(11) . . ?
C5 Y2 Si4 128.7(3) . . ?
Si2 Y2 Si4 116.2(2) . . ?
Si6 Y2 Si4 113.5(2) . . ?
N1 Si1 C1 112.87(13) . . ?
N1 Si1 C2 111.07(13) . . ?
C1 Si1 C2 106.99(18) . . ?
N1 Si1 C3 114.40(14) . . ?
C1 Si1 C3 105.72(16) . . ?
C2 Si1 C3 105.19(19) . . ?
N1 Si1 Y1 36.59(7) . . ?
C1 Si1 Y1 107.81(11) . . ?
C2 Si1 Y1 79.10(11) . . ?
C3 Si1 Y1 143.16(11) . . ?
N1 Si2 C5 110.89(12) . . ?
N1 Si2 C6 114.87(13) . . ?
C5 Si2 C6 104.37(15) . . ?
N1 Si2 C4 113.06(13) . . ?
C5 Si2 C4 107.50(15) . . ?
C6 Si2 C4 105.50(15) . . ?
N1 Si2 Y2 44.91(18) . . ?
C5 Si2 Y2 67.53(17) . . ?
C6 Si2 Y2 115.7(2) . . ?
C4 Si2 Y2 138.5(2) . . ?
N3 Si3 C8 111.60(12) . . ?
N3 Si3 C7 112.68(15) . . ?
C8 Si3 C7 107.72(18) . . ?
N3 Si3 C9 113.97(13) . . ?
C8 Si3 C9 103.82(15) . . ?
C7 Si3 C9 106.45(16) . . ?
N3 Si3 Y1 36.48(7) . . ?
C8 Si3 Y1 81.57(10) . . ?
C7 Si3 Y1 104.94(11) . . ?
C9 Si3 Y1 144.59(11) . . ?
N3 Si4 C10 114.03(14) . . ?
N3 Si4 C12 110.50(12) . . ?
C10 Si4 C12 106.85(15) . . ?
N3 Si4 C11 115.06(12) . . ?
C10 Si4 C11 105.49(14) . . ?
C12 Si4 C11 104.12(16) . . ?
N3 Si4 Y2 44.85(17) . . ?
C10 Si4 Y2 139.91(19) . . ?
C12 Si4 Y2 67.52(18) . . ?
C11 Si4 Y2 114.43(18) . . ?
N2 Si5 C14 110.77(12) . . ?
N2 Si5 C15 114.03(13) . . ?
C14 Si5 C15 105.25(16) . . ?
N2 Si5 C13 112.80(12) . . ?
C14 Si5 C13 106.87(15) . . ?
C15 Si5 C13 106.58(15) . . ?
N2 Si5 Y1 36.46(7) . . ?
C14 Si5 Y1 77.64(10) . . ?
C15 Si5 Y1 140.30(11) . . ?
C13 Si5 Y1 110.32(10) . . ?
N2 Si6 C17 110.70(11) . . ?
N2 Si6 C18 114.73(12) . . ?
C17 Si6 C18 104.35(13) . . ?
N2 Si6 C16 113.65(12) . . ?
C17 Si6 C16 106.79(13) . . ?
C18 Si6 C16 105.91(13) . . ?
N2 Si6 Y2 44.10(18) . . ?
C17 Si6 Y2 68.66(18) . . ?
C18 Si6 Y2 113.78(18) . . ?
C16 Si6 Y2 139.98(19) . . ?
Si2 N1 Si1 122.46(12) . . ?
Si2 N1 Y2 102.9(2) . . ?
Si1 N1 Y2 134.0(2) . . ?
Si2 N1 Y1 120.55(10) . . ?
Si1 N1 Y1 116.78(11) . . ?
Si6 N2 Si5 122.22(12) . . ?
Si6 N2 Y1 120.76(10) . . ?
Si5 N2 Y1 116.92(10) . . ?
Si6 N2 Y2 105.2(2) . . ?
Si5 N2 Y2 131.2(2) . . ?
Si4 N3 Si3 121.57(12) . . ?
Si4 N3 Y1 121.48(11) . . ?
Si3 N3 Y1 116.78(11) . . ?
Si4 N3 Y2 104.6(2) . . ?
Si3 N3 Y2 133.1(2) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 Y2 76.77(18) . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si5 C13 H13A 109.5 . . ?
Si5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O20 K1 O9 82.16(13) . . ?
O17 K1 O9 73.49(11) . . ?
O20 K1 O12 62.17(14) . . ?
O17 K1 O12 151.09(11) . . ?
O9 K1 O12 126.96(7) . . ?
O20 K1 O10 70.72(15) . . ?
O9 K1 O10 57.42(8) . . ?
O12 K1 O10 73.65(9) . . ?
O20 K1 O2 114.96(15) . . ?
O9 K1 O2 97.67(10) . . ?
O12 K1 O2 68.00(10) . . ?
O10 K1 O2 56.85(11) . . ?
O20 K1 O18 59.14(17) . . ?
O9 K1 O18 72.25(10) . . ?
O12 K1 O18 113.25(12) . . ?
O10 K1 O18 111.97(12) . . ?
O2 K1 O18 168.50(13) . . ?
O17 K1 O21 113.61(16) . . ?
O9 K1 O21 85.90(13) . . ?
O12 K1 O21 55.90(14) . . ?
O17 K1 O19 58.65(15) . . ?
O9 K1 O19 74.90(10) . . ?
O12 K1 O19 103.48(12) . . ?
O21 K1 O19 55.11(17) . . ?
O17 K1 O11 129.02(14) . . ?
O9 K1 O11 57.96(10) . . ?
O12 K1 O11 78.18(11) . . ?
O21 K1 O11 79.45(17) . . ?
O19 K1 O11 116.16(15) . . ?
O17 K1 O14 62.19(14) . . ?
O9 K1 O14 123.31(10) . . ?
O12 K1 O14 108.19(10) . . ?
O21 K1 O14 142.70(15) . . ?
O19 K1 O14 106.61(14) . . ?
O11 K1 O14 134.06(15) . . ?
O20 K1 O13 92.32(13) . . ?
O17 K1 O13 101.20(12) . . ?
O9 K1 O13 170.64(6) . . ?
O12 K1 O13 55.27(7) . . ?
O10 K1 O13 127.78(8) . . ?
O2 K1 O13 91.51(10) . . ?
O18 K1 O13 98.43(11) . . ?
O21 K1 O13 89.35(13) . . ?
O19 K1 O13 95.77(11) . . ?
O11 K1 O13 128.96(11) . . ?
O14 K1 O13 58.07(10) . . ?
C19 O1 C41 113.8(6) . . ?
C19 O1 K1 115.7(4) . . ?
C41 O1 K1 107.0(4) . . ?
C40 O2 C19 112.0(4) . . ?
C40 O2 K1 117.0(3) . . ?
C19 O2 K1 121.0(3) . . ?
C20 O3 C22 116.1(6) . . ?
C31 O4 C28 113.1(5) . . ?
C31 O4 K1 100.4(3) . . ?
C28 O4 K1 125.7(4) . . ?
C23 O5 C21 113.1(5) . . ?
C24 O6 C26 113.4(5) . . ?
C25 O7 C27 113.7(5) . . ?
C29 O8 C30 109.2(4) . . ?
C35 O9 C33 133.5(4) . . ?
C34 O9 C32 91.1(4) . . ?
C35 O9 K1 105.6(4) . . ?
C33 O9 K1 120.1(2) . . ?
C34 O9 K1 123.7(2) . . ?
C32 O9 K1 126.0(3) . . ?
C38 O10 C37 113.4(4) . . ?
C38 O10 K1 111.3(3) . . ?
C37 O10 K1 109.9(3) . . ?
C39 O11 C36 111.7(6) . . ?
C39 O11 K1 126.3(4) . . ?
C36 O11 K1 114.4(4) . . ?
C63 O12 C42 114.1(5) . . ?
C42 O12 C62 110.4(4) . . ?
C63 O12 K1 109.3(4) . . ?
C42 O12 K1 119.3(2) . . ?
C62 O12 K1 103.2(3) . . ?
C44 O13 C43 107.0(4) . . ?
C43 O13 C45 120.2(4) . . ?
C44 O13 K1 127.9(3) . . ?
C43 O13 K1 117.0(2) . . ?
C45 O13 K1 111.0(4) . . ?
C49 O14 C47 114.5(5) . . ?
C49 O14 K1 111.7(4) . . ?
C47 O14 K1 106.6(4) . . ?
C48 O15 C46 113.2(5) . . ?
C48 O15 K1 114.6(4) . . ?
C46 O15 K1 117.9(4) . . ?
C52 O16 C50 113.5(6) . . ?
C52 O16 K1 118.3(5) . . ?
C50 O16 K1 121.7(4) . . ?
C53 O17 C51 118.6(6) . . ?
C53 O17 K1 122.5(5) . . ?
C51 O17 K1 108.4(4) . . ?
C56 O18 C54 111.2(6) . . ?
C56 O18 K1 107.7(4) . . ?
C54 O18 K1 113.4(4) . . ?
C57 O19 C55 113.3(6) . . ?
C57 O19 K1 112.8(4) . . ?
C55 O19 K1 108.2(4) . . ?
C58 O20 C60 110.1(7) . . ?
C58 O20 K1 122.6(5) . . ?
C60 O20 K1 121.7(5) . . ?
C61 O21 C59 116.3(9) . . ?
C61 O21 K1 117.7(6) . . ?
C59 O21 K1 119.4(6) . . ?
O1 C19 C21 108.0(5) . . ?
C20 C19 O2 113.9(4) . . ?
C20 C19 H19A 108.8 . . ?
O2 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
O2 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
O1 C19 H19C 110.1 . . ?
C21 C19 H19C 110.1 . . ?
O1 C19 H19D 110.1 . . ?
C21 C19 H19D 110.1 . . ?
H19C C19 H19D 108.4 . . ?
O3 C20 C19 108.2(6) . . ?
O3 C20 H20A 110.1 . . ?
C19 C20 H20A 110.1 . . ?
O3 C20 H20B 110.1 . . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
O5 C21 C19 108.9(5) . . ?
O5 C21 H21A 109.9 . . ?
C19 C21 H21A 109.9 . . ?
O5 C21 H21B 109.9 . . ?
C19 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
O3 C22 C24 109.8(6) . . ?
O3 C22 H22A 109.7 . . ?
C24 C22 H22A 109.7 . . ?
O3 C22 H22B 109.7 . . ?
C24 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
O5 C23 C25 109.6(5) . . ?
O5 C23 H23A 109.8 . . ?
C25 C23 H23A 109.8 . . ?
O5 C23 H23B 109.8 . . ?
C25 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
O6 C24 C22 113.3(6) . . ?
O6 C24 H24A 108.9 . . ?
C22 C24 H24A 108.9 . . ?
O6 C24 H24B 108.9 . . ?
C22 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
O7 C25 C23 113.7(5) . . ?
O7 C25 H25A 108.8 . . ?
C23 C25 H25A 108.8 . . ?
O7 C25 H25B 108.8 . . ?
C23 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
O6 C26 C28 110.2(6) . . ?
O6 C26 H26A 109.6 . . ?
C28 C26 H26A 109.6 . . ?
O6 C26 H26B 109.6 . . ?
C28 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
O7 C27 C29 108.1(5) . . ?
O7 C27 H27A 110.1 . . ?
C29 C27 H27A 110.1 . . ?
O7 C27 H27B 110.1 . . ?
C29 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
C26 C28 O4 106.8(5) . . ?
C26 C28 H28A 110.4 . . ?
O4 C28 H28A 110.4 . . ?
C26 C28 H28B 110.4 . . ?
O4 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
O8 C29 C27 108.9(5) . . ?
O8 C29 H29A 109.9 . . ?
C27 C29 H29A 109.9 . . ?
O8 C29 H29B 109.9 . . ?
C27 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C32 C30 O8 111.0(6) . . ?
C32 C30 H30A 109.4 . . ?
O8 C30 H30A 109.4 . . ?
C32 C30 H30B 109.4 . . ?
O8 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
O4 C31 C33 126.3(5) . . ?
O4 C31 H31A 105.8 . . ?
C33 C31 H31A 105.8 . . ?
O4 C31 H31B 105.8 . . ?
C33 C31 H31B 105.8 . . ?
H31A C31 H31B 106.2 . . ?
C30 C32 O9 140.8(7) . . ?
C30 C32 H32B 101.8 . . ?
O9 C32 H32B 101.8 . . ?
C30 C32 H32A 101.8 . . ?
O9 C32 H32A 101.8 . . ?
H32B C32 H32A 104.7 . . ?
O9 C33 C31 115.7(4) . . ?
O9 C33 H33A 108.4 . . ?
C31 C33 H33A 108.4 . . ?
O9 C33 H33B 108.4 . . ?
C31 C33 H33B 108.4 . . ?
H33A C33 H33B 107.4 . . ?
C36 C34 O9 113.8(5) . . ?
C36 C34 H34A 108.8 . . ?
O9 C34 H34A 108.8 . . ?
C36 C34 H34B 108.8 . . ?
O9 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C37 C35 O9 139.4(7) . . ?
C37 C35 K1 89.4(5) . . ?
O9 C35 K1 51.8(3) . . ?
C37 C35 H35A 102.2 . . ?
O9 C35 H35A 102.2 . . ?
K1 C35 H35A 109.5 . . ?
C37 C35 H35B 102.2 . . ?
O9 C35 H35B 102.2 . . ?
K1 C35 H35B 140.4 . . ?
H35A C35 H35B 104.8 . . ?
O11 C36 C34 125.9(6) . . ?
O11 C36 H36A 105.9 . . ?
C34 C36 H36A 105.9 . . ?
O11 C36 H36B 105.9 . . ?
C34 C36 H36B 105.9 . . ?
H36A C36 H36B 106.2 . . ?
C35 C37 O10 112.5(6) . . ?
C35 C37 H37A 109.1 . . ?
O10 C37 H37A 109.1 . . ?
C35 C37 H37B 109.1 . . ?
O10 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
O10 C38 C40 108.0(5) . . ?
O10 C38 H38A 110.1 . . ?
C40 C38 H38A 110.1 . . ?
O10 C38 H38B 110.1 . . ?
C40 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
O11 C39 C41 110.7(6) . . ?
O11 C39 H39A 109.5 . . ?
C41 C39 H39A 109.5 . . ?
O11 C39 H39B 109.5 . . ?
C41 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
O2 C40 C38 108.5(5) . . ?
O2 C40 H40A 110.0 . . ?
C38 C40 H40A 110.0 . . ?
O2 C40 H40B 110.0 . . ?
C38 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
O1 C41 C39 110.0(6) . . ?
O1 C41 H41A 109.7 . . ?
C39 C41 H41A 109.7 . . ?
O1 C41 H41B 109.7 . . ?
C39 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
O12 C42 C43 109.0(3) . . ?
O12 C42 H42A 109.9 . . ?
C43 C42 H42A 109.9 . . ?
O12 C42 H42B 109.9 . . ?
C43 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
O13 C43 C42 108.9(3) . . ?
O13 C43 H43A 109.9 . . ?
C42 C43 H43A 109.9 . . ?
O13 C43 H43B 109.9 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
O13 C44 C46 105.2(5) . . ?
O13 C44 H44A 110.7 . . ?
C46 C44 H44A 110.7 . . ?
O13 C44 H44B 110.7 . . ?
C46 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
C47 C45 O13 114.9(7) . . ?
C47 C45 H45A 108.6 . . ?
O13 C45 H45A 108.6 . . ?
C47 C45 H45B 108.6 . . ?
O13 C45 H45B 108.6 . . ?
H45A C45 H45B 107.5 . . ?
O15 C46 C44 110.8(6) . . ?
O15 C46 H46A 109.5 . . ?
C44 C46 H46A 109.5 . . ?
O15 C46 H46B 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C45 C47 O14 107.8(6) . . ?
C45 C47 H47A 110.1 . . ?
O14 C47 H47A 110.1 . . ?
C45 C47 H47B 110.1 . . ?
O14 C47 H47B 110.1 . . ?
H47A C47 H47B 108.5 . . ?
C50 C48 O15 133.8(9) . . ?
C50 C48 H48A 103.8 . . ?
O15 C48 H48A 103.8 . . ?
C50 C48 H48B 103.8 . . ?
O15 C48 H48B 103.8 . . ?
H48A C48 H48B 105.4 . . ?
O14 C49 C51 106.4(6) . . ?
O14 C49 H49A 110.4 . . ?
C51 C49 H49A 110.4 . . ?
O14 C49 H49B 110.4 . . ?
C51 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
C48 C50 O16 104.3(8) . . ?
C48 C50 H50A 110.9 . . ?
O16 C50 H50A 110.9 . . ?
C48 C50 H50B 110.9 . . ?
O16 C50 H50B 110.9 . . ?
H50A C50 H50B 108.9 . . ?
O17 C51 C49 136.1(6) . . ?
O17 C51 K1 48.4(3) . . ?
C49 C51 K1 89.4(4) . . ?
O17 C51 H51A 103.1 . . ?
C49 C51 H51A 103.1 . . ?
K1 C51 H51A 138.4 . . ?
O17 C51 H51B 103.1 . . ?
C49 C51 H51B 103.1 . . ?
K1 C51 H51B 110.3 . . ?
H51A C51 H51B 105.1 . . ?
O16 C52 C54 111.1(7) . . ?
O16 C52 H52A 109.4 . . ?
C54 C52 H52A 109.4 . . ?
O16 C52 H52B 109.4 . . ?
C54 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
O17 C53 C55 108.5(7) . . ?
O17 C53 H53A 110.0 . . ?
C55 C53 H53A 110.0 . . ?
O17 C53 H53B 110.0 . . ?
C55 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
O18 C54 C52 110.8(6) . . ?
O18 C54 H54A 109.5 . . ?
C52 C54 H54A 109.5 . . ?
O18 C54 H54B 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
O19 C55 C53 111.1(6) . . ?
O19 C55 H55A 109.4 . . ?
C53 C55 H55A 109.4 . . ?
O19 C55 H55B 109.4 . . ?
C53 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
O18 C56 C58 110.5(7) . . ?
O18 C56 H56A 109.6 . . ?
C58 C56 H56A 109.6 . . ?
O18 C56 H56B 109.6 . . ?
C58 C56 H56B 109.6 . . ?
H56A C56 H56B 108.1 . . ?
O19 C57 C59 110.1(7) . . ?
O19 C57 H57A 109.6 . . ?
C59 C57 H57A 109.6 . . ?
O19 C57 H57B 109.6 . . ?
C59 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
O20 C58 C56 110.2(7) . . ?
O20 C58 H58A 109.6 . . ?
C56 C58 H58A 109.6 . . ?
O20 C58 H58B 109.6 . . ?
C56 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
O21 C59 C57 109.6(8) . . ?
O21 C59 H59A 109.8 . . ?
C57 C59 H59A 109.8 . . ?
O21 C59 H59B 109.8 . . ?
C57 C59 H59B 109.8 . . ?
H59A C59 H59B 108.2 . . ?
C62 C60 O20 110.8(7) . . ?
C62 C60 H60A 109.5 . . ?
O20 C60 H60A 109.5 . . ?
C62 C60 H60B 109.5 . . ?
O20 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?
O21 C61 C63 109.4(9) . . ?
O21 C61 H61A 109.8 . . ?
C63 C61 H61A 109.8 . . ?
O21 C61 H61B 109.8 . . ?
C63 C61 H61B 109.8 . . ?
H61A C61 H61B 108.3 . . ?
C60 C62 O12 114.3(7) . . ?
C60 C62 H62A 108.7 . . ?
O12 C62 H62A 108.7 . . ?
C60 C62 H62B 108.7 . . ?
O12 C62 H62B 108.7 . . ?
H62A C62 H62B 107.6 . . ?
O12 C63 C61 112.3(8) . . ?
O12 C63 H63A 109.2 . . ?
C61 C63 H63A 109.2 . . ?
O12 C63 H63B 109.2 . . ?
C61 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?

_refine_diff_density_max         1.241
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_ajr26
_database_code_depnum_ccdc_archive 'CCDC 1950292'
loop_
_audit_author_name
_audit_author_address
'Austin Ryan'
;University of California Irvine
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2020-01-20 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         ?
_chemical_formula_sum            'C78 H190 Ho2 K2 N6 O21 Si12'
_chemical_formula_weight         2293.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.514(3)
_cell_length_b                   18.800(2)
_cell_length_c                   25.712(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.1674(15)
_cell_angle_gamma                90
_cell_volume                     12009(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9786
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.31

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             4832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    1.553
_shelx_estimated_absorpt_T_min   0.615
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3733
_exptl_absorpt_correction_T_max  0.4316
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
62694 Corrected reflections written to file ajr26s.hkl 
 Estimated minimum and maximum transmission:  0.3733  0.4316 
 The ratio of these values is more reliable than their absolute values. 
 Additional spherical absorption correction applied with mu*r =  0.6000 
 Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61845
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.358
_diffrn_reflns_theta_max         28.864
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14710
_reflns_number_gt                12462
_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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
X-ray Data Collection, Structure Solution and Refinement for ajr26. 
  
A yellow crystal of approximate dimensions 0.347 x 0.202 x 0.132 mm 
was mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer.  The APEX2 program package was used to determine the 
unit-cell parameters and for data collection (30 sec/frame scan time 
for a sphere of diffraction data).  The raw frame data was processed 
using SAINT and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program.  The diffraction 
symmetry was 2/m and the systematic absences were consistent with the 
monoclinic space groups Cc and C2/c.  It was later determined that space 
group C2/c was correct. 
  
The structure was solved by dual space methods and refined on F2 by 
full-matrix least-squares techniques.  The analytical scattering factors 
for neutral atoms were used throughout the analysis. 
Hydrogen atoms were included using a riding model. The molecule was dimeric. 
There was a half-molecules located about an inversion center. Disorder in 
an Et2O solvent molecule was modeled isotropically. 
  
Least-squares analysis yielded wR2 = 0.0590 and Goof = 1.026 for 559 variables 
refined against 14710 data (0.70 Å), R1 = 0.0251 for those 12462 data with 
I > 2.0 sigma(I). 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²+9.3598P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         14710
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0589
_refine_ls_wR_factor_gt          0.0554
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.006
_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
Ho1 Ho 0.65868(2) 0.16536(2) 0.29774(2) 0.01894(3) Uani 1 1 d . . . . .
Si1 Si 0.62446(3) 0.33950(3) 0.29330(2) 0.02889(13) Uani 1 1 d . . . . .
Si2 Si 0.71904(3) 0.30121(3) 0.38179(3) 0.03243(14) Uani 1 1 d . . . . .
Si3 Si 0.63498(3) 0.08958(3) 0.17573(2) 0.02871(13) Uani 1 1 d . . . . .
Si4 Si 0.73463(2) 0.18047(3) 0.20070(2) 0.02598(12) Uani 1 1 d . . . . .
Si5 Si 0.71964(3) 0.01633(3) 0.36843(2) 0.02990(13) Uani 1 1 d . . . . .
Si6 Si 0.61809(3) 0.07191(3) 0.39326(3) 0.03184(14) Uani 1 1 d . . . . .
O1 O 0.57600(6) 0.16465(7) 0.27306(6) 0.0274(3) Uani 1 1 d . . . . .
N1 N 0.67090(7) 0.27968(8) 0.32656(7) 0.0246(4) Uani 1 1 d . . . . .
N2 N 0.66986(7) 0.07859(8) 0.36115(7) 0.0256(4) Uani 1 1 d . . . . .
N3 N 0.68073(7) 0.14177(8) 0.21839(7) 0.0247(4) Uani 1 1 d . . . . .
C1 C 0.52377(8) 0.16504(9) 0.25743(8) 0.0242(4) Uani 1 1 d . . . . .
C2 C 0.64977(11) 0.43398(12) 0.29527(12) 0.0522(7) Uani 1 1 d . . . . .
H2A H 0.6606 0.4500 0.3325 0.078 Uiso 1 1 calc R U . . .
H2B H 0.6211 0.4649 0.2756 0.078 Uiso 1 1 calc R U . . .
H2C H 0.6808 0.4362 0.2788 0.078 Uiso 1 1 calc R U . . .
C3 C 0.60349(11) 0.31850(12) 0.22029(9) 0.0404(6) Uani 1 1 d . . . . .
H3A H 0.6352 0.3182 0.2049 0.061 Uiso 1 1 calc R U . . .
H3B H 0.5781 0.3547 0.2023 0.061 Uiso 1 1 calc R U . . .
H3C H 0.5862 0.2717 0.2155 0.061 Uiso 1 1 calc R U . . .
C4 C 0.56196(9) 0.34175(11) 0.31996(10) 0.0341(5) Uani 1 1 d . . . . .
H4A H 0.5441 0.2953 0.3145 0.051 Uiso 1 1 calc R U . . .
H4B H 0.5375 0.3784 0.3011 0.051 Uiso 1 1 calc R U . . .
H4C H 0.5715 0.3527 0.3582 0.051 Uiso 1 1 calc R U . . .
C5 C 0.76951(10) 0.36910(13) 0.37051(11) 0.0459(6) Uani 1 1 d . . . . .
H5A H 0.7825 0.3561 0.3388 0.069 Uiso 1 1 calc R U . . .
H5B H 0.7999 0.3705 0.4017 0.069 Uiso 1 1 calc R U . . .
H5C H 0.7524 0.4160 0.3652 0.069 Uiso 1 1 calc R U . . .
C6 C 0.69111(12) 0.33907(15) 0.43750(11) 0.0548(8) Uani 1 1 d . . . . .
H6A H 0.6696 0.3814 0.4247 0.082 Uiso 1 1 calc R U . . .
H6B H 0.7208 0.3521 0.4674 0.082 Uiso 1 1 calc R U . . .
H6C H 0.6683 0.3034 0.4494 0.082 Uiso 1 1 calc R U . . .
C7 C 0.75875(10) 0.22053(13) 0.40882(10) 0.0446(6) Uani 1 1 d . . . . .
H7A H 0.7347 0.1849 0.4187 0.067 Uiso 1 1 calc R U . . .
H7B H 0.7865 0.2336 0.4404 0.067 Uiso 1 1 calc R U . . .
H7C H 0.7758 0.2008 0.3815 0.067 Uiso 1 1 calc R U . . .
C8 C 0.57472(9) 0.14044(11) 0.13911(9) 0.0329(5) Uani 1 1 d . . . . .
H8A H 0.5552 0.1595 0.1647 0.049 Uiso 1 1 calc R U . . .
H8B H 0.5510 0.1087 0.1140 0.049 Uiso 1 1 calc R U . . .
H8C H 0.5864 0.1797 0.1194 0.049 Uiso 1 1 calc R U . . .
C9 C 0.61003(11) 0.01559(12) 0.21291(10) 0.0431(6) Uani 1 1 d . . . . .
H9A H 0.6397 -0.0173 0.2270 0.065 Uiso 1 1 calc R U . . .
H9B H 0.5810 -0.0100 0.1886 0.065 Uiso 1 1 calc R U . . .
H9C H 0.5964 0.0355 0.2425 0.065 Uiso 1 1 calc R U . . .
C10 C 0.66317(11) 0.04476(12) 0.12279(10) 0.0446(6) Uani 1 1 d . . . . .
H10A H 0.6777 0.0807 0.1023 0.067 Uiso 1 1 calc R U . . .
H10B H 0.6346 0.0181 0.0988 0.067 Uiso 1 1 calc R U . . .
H10C H 0.6920 0.0121 0.1396 0.067 Uiso 1 1 calc R U . . .
C11 C 0.78967(10) 0.11675(13) 0.19409(10) 0.0408(6) Uani 1 1 d . . . . .
H11A H 0.8018 0.0905 0.2276 0.061 Uiso 1 1 calc R U . . .
H11B H 0.8200 0.1434 0.1862 0.061 Uiso 1 1 calc R U . . .
H11C H 0.7759 0.0832 0.1650 0.061 Uiso 1 1 calc R U . . .
C12 C 0.71787(9) 0.23164(12) 0.13606(8) 0.0322(5) Uani 1 1 d . . . . .
H12A H 0.7019 0.1994 0.1068 0.048 Uiso 1 1 calc R U . . .
H12B H 0.7508 0.2526 0.1292 0.048 Uiso 1 1 calc R U . . .
H12C H 0.6922 0.2695 0.1386 0.048 Uiso 1 1 calc R U . . .
C13 C 0.76679(9) 0.24757(12) 0.25180(9) 0.0337(5) Uani 1 1 d . . . . .
H13A H 0.7404 0.2843 0.2549 0.051 Uiso 1 1 calc R U . . .
H13B H 0.7974 0.2695 0.2409 0.051 Uiso 1 1 calc R U . . .
H13C H 0.7793 0.2240 0.2864 0.051 Uiso 1 1 calc R U . . .
C14 C 0.76380(9) 0.03518(13) 0.32103(9) 0.0378(5) Uani 1 1 d . . . . .
H14A H 0.7420 0.0354 0.2843 0.057 Uiso 1 1 calc R U . . .
H14B H 0.7915 -0.0017 0.3246 0.057 Uiso 1 1 calc R U . . .
H14C H 0.7810 0.0817 0.3293 0.057 Uiso 1 1 calc R U . . .
C15 C 0.76634(10) 0.01281(14) 0.43667(9) 0.0453(6) Uani 1 1 d . . . . .
H15A H 0.7813 0.0602 0.4464 0.068 Uiso 1 1 calc R U . . .
H15B H 0.7957 -0.0207 0.4362 0.068 Uiso 1 1 calc R U . . .
H15C H 0.7463 -0.0030 0.4629 0.068 Uiso 1 1 calc R U . . .
C16 C 0.69318(11) -0.07660(12) 0.35429(11) 0.0490(7) Uani 1 1 d . . . . .
H16A H 0.6715 -0.0895 0.3798 0.073 Uiso 1 1 calc R U . . .
H16B H 0.7234 -0.1098 0.3578 0.073 Uiso 1 1 calc R U . . .
H16C H 0.6708 -0.0790 0.3179 0.073 Uiso 1 1 calc R U . . .
C17 C 0.63755(12) 0.03025(15) 0.46159(11) 0.0567(8) Uani 1 1 d . . . . .
H17A H 0.6481 -0.0194 0.4582 0.085 Uiso 1 1 calc R U . . .
H17B H 0.6068 0.0319 0.4785 0.085 Uiso 1 1 calc R U . . .
H17C H 0.6678 0.0565 0.4835 0.085 Uiso 1 1 calc R U . . .
C18 C 0.55981(10) 0.01941(12) 0.35473(11) 0.0463(6) Uani 1 1 d . . . . .
H18A H 0.5471 0.0406 0.3193 0.069 Uiso 1 1 calc R U . . .
H18B H 0.5306 0.0199 0.3738 0.069 Uiso 1 1 calc R U . . .
H18C H 0.5712 -0.0298 0.3509 0.069 Uiso 1 1 calc R U . . .
C19 C 0.59135(10) 0.16178(11) 0.40549(10) 0.0391(6) Uani 1 1 d . . . . .
H19A H 0.6207 0.1910 0.4261 0.059 Uiso 1 1 calc R U . . .
H19B H 0.5632 0.1564 0.4256 0.059 Uiso 1 1 calc R U . . .
H19C H 0.5762 0.1849 0.3712 0.059 Uiso 1 1 calc R U . . .
K1 K 1.02707(2) 0.19972(2) 0.42632(2) 0.02268(9) Uani 1 1 d . . . . .
O2 O 1.09542(6) 0.09508(7) 0.39369(6) 0.0295(3) Uani 1 1 d . . . . .
O3 O 1.14065(6) 0.20326(8) 0.46381(6) 0.0313(3) Uani 1 1 d . . . . .
O4 O 1.08215(6) 0.33182(7) 0.46193(6) 0.0347(3) Uani 1 1 d . . . . .
O5 O 0.96933(6) 0.32911(7) 0.42712(6) 0.0331(3) Uani 1 1 d . . . . .
O6 O 0.93147(6) 0.22825(8) 0.34826(6) 0.0356(4) Uani 1 1 d . . . . .
O7 O 0.98479(6) 0.09795(7) 0.34783(5) 0.0291(3) Uani 1 1 d . . . . .
O8 O 0.91628(6) -0.03791(7) 0.45517(5) 0.0267(3) Uani 1 1 d . . . . .
O9 O 0.94118(6) 0.14932(7) 0.47362(6) 0.0263(3) Uani 1 1 d . . . . .
O10 O 1.04304(6) 0.18042(7) 0.53569(5) 0.0248(3) Uani 1 1 d . . . . .
C20 C 1.01991(9) 0.04758(11) 0.33264(9) 0.0341(5) Uani 1 1 d . . . . .
H20A H 1.0347 0.0668 0.3031 0.041 Uiso 1 1 calc R U . . .
H20B H 1.0000 0.0033 0.3202 0.041 Uiso 1 1 calc R U . . .
C21 C 1.06470(9) 0.03234(11) 0.38017(9) 0.0326(5) Uani 1 1 d . . . . .
H21A H 1.0497 0.0169 0.4106 0.039 Uiso 1 1 calc R U . . .
H21B H 1.0878 -0.0063 0.3717 0.039 Uiso 1 1 calc R U . . .
C22 C 1.14250(9) 0.08357(12) 0.43450(9) 0.0346(5) Uani 1 1 d . . . . .
H22A H 1.1652 0.0465 0.4233 0.041 Uiso 1 1 calc R U . . .
H22B H 1.1326 0.0675 0.4677 0.041 Uiso 1 1 calc R U . . .
C23 C 1.17260(9) 0.15249(13) 0.44407(10) 0.0384(5) Uani 1 1 d . . . . .
H23A H 1.2072 0.1454 0.4704 0.046 Uiso 1 1 calc R U . . .
H23B H 1.1805 0.1698 0.4103 0.046 Uiso 1 1 calc R U . . .
C24 C 1.16600(9) 0.27062(12) 0.47286(10) 0.0395(6) Uani 1 1 d . . . . .
H24A H 1.1701 0.2912 0.4386 0.047 Uiso 1 1 calc R U . . .
H24B H 1.2022 0.2655 0.4966 0.047 Uiso 1 1 calc R U . . .
C25 C 1.13208(10) 0.31858(12) 0.49822(10) 0.0391(6) Uani 1 1 d . . . . .
H25A H 1.1256 0.2960 0.5310 0.047 Uiso 1 1 calc R U . . .
H25B H 1.1512 0.3641 0.5084 0.047 Uiso 1 1 calc R U . . .
C26 C 1.04774(10) 0.37279(12) 0.48662(10) 0.0425(6) Uani 1 1 d . . . . .
H26A H 1.0665 0.4165 0.5024 0.051 Uiso 1 1 calc R U . . .
H26B H 1.0377 0.3450 0.5156 0.051 Uiso 1 1 calc R U . . .
C27 C 0.99846(10) 0.39193(11) 0.44522(11) 0.0429(6) Uani 1 1 d . . . . .
H27A H 0.9757 0.4248 0.4606 0.051 Uiso 1 1 calc R U . . .
H27B H 1.0088 0.4162 0.4149 0.051 Uiso 1 1 calc R U . . .
C28 C 0.92487(12) 0.34279(13) 0.38474(11) 0.0516(7) Uani 1 1 d . . . . .
H28A H 0.9371 0.3641 0.3544 0.062 Uiso 1 1 calc R U . . .
H28B H 0.9001 0.3767 0.3964 0.062 Uiso 1 1 calc R U . . .
C29 C 0.89623(10) 0.27394(14) 0.36778(11) 0.0511(7) Uani 1 1 d . . . . .
H29A H 0.8853 0.2515 0.3985 0.061 Uiso 1 1 calc R U . . .
H29B H 0.8634 0.2829 0.3395 0.061 Uiso 1 1 calc R U . . .
C30 C 0.90446(10) 0.16625(12) 0.32458(10) 0.0381(5) Uani 1 1 d . . . . .
H30A H 0.8740 0.1796 0.2949 0.046 Uiso 1 1 calc R U . . .
H30B H 0.8901 0.1393 0.3514 0.046 Uiso 1 1 calc R U . . .
C31 C 0.94392(9) 0.12130(12) 0.30395(9) 0.0369(5) Uani 1 1 d . . . . .
H31A H 0.9253 0.0798 0.2844 0.044 Uiso 1 1 calc R U . . .
H31B H 0.9601 0.1494 0.2790 0.044 Uiso 1 1 calc R U . . .
C32 C 0.90740(9) -0.08349(10) 0.40995(8) 0.0281(4) Uani 1 1 d . . . . .
H32A H 0.9358 -0.0759 0.3900 0.034 Uiso 1 1 calc R U . . .
H32B H 0.8722 -0.0725 0.3859 0.034 Uiso 1 1 calc R U . . .
C33 C 0.91674(9) 0.03491(10) 0.43978(8) 0.0277(4) Uani 1 1 d . . . . .
H33A H 0.8804 0.0496 0.4199 0.033 Uiso 1 1 calc R U . . .
H33B H 0.9423 0.0420 0.4165 0.033 Uiso 1 1 calc R U . . .
C34 C 0.93372(9) 0.07835(10) 0.48991(8) 0.0275(4) Uani 1 1 d . . . . .
H34A H 0.9056 0.0769 0.5109 0.033 Uiso 1 1 calc R U . . .
H34B H 0.9677 0.0595 0.5123 0.033 Uiso 1 1 calc R U . . .
C35 C 0.94875(8) 0.19923(10) 0.51678(8) 0.0276(4) Uani 1 1 d . . . . .
H35A H 0.9168 0.1979 0.5326 0.033 Uiso 1 1 calc R U . . .
H35B H 0.9513 0.2477 0.5025 0.033 Uiso 1 1 calc R U . . .
C36 C 0.99825(8) 0.18495(11) 0.55992(8) 0.0270(4) Uani 1 1 d . . . . .
H36A H 1.0039 0.2239 0.5866 0.032 Uiso 1 1 calc R U . . .
H36B H 0.9941 0.1398 0.5784 0.032 Uiso 1 1 calc R U . . .
C37 C 1.09181(8) 0.15957(10) 0.57184(8) 0.0267(4) Uani 1 1 d . . . . .
H37A H 1.0977 0.1909 0.6036 0.032 Uiso 1 1 calc R U . . .
H37B H 1.1221 0.1670 0.5543 0.032 Uiso 1 1 calc R U . . .
O O 1.0000 0.27697(13) 0.2500 0.0497(6) Uani 1 2 d S T P . .
C44 C 1.0304(3) 0.3118(3) 0.2925(3) 0.0597(15) Uiso 0.5 1 d . . P A 1
H44A H 1.0095 0.3171 0.3204 0.072 Uiso 0.5 1 calc R U P A 1
H44B H 1.0388 0.3600 0.2812 0.072 Uiso 0.5 1 calc R U P A 1
C45 C 1.0536(3) 0.3113(3) 0.2706(3) 0.0568(15) Uiso 0.5 1 d . . P A 2
H45B H 1.0743 0.3115 0.2424 0.068 Uiso 0.5 1 calc R U P A 2
H45A H 1.0486 0.3611 0.2809 0.068 Uiso 0.5 1 calc R U P A 2
C46 C 1.08235(15) 0.2728(2) 0.31577(15) 0.0822(10) Uiso 1 1 d . . . . .
H46A H 1.0742 0.2246 0.3262 0.123 Uiso 0.5 1 calc R U P A 1
H46B H 1.1024 0.2985 0.3472 0.123 Uiso 0.5 1 calc R U P A 1
H46C H 1.1041 0.2700 0.2890 0.123 Uiso 0.5 1 calc R U P A 1
H46D H 1.0654 0.2803 0.3459 0.123 Uiso 0.5 1 calc R U P A 2
H46E H 1.1197 0.2896 0.3254 0.123 Uiso 0.5 1 calc R U P A 2
H46F H 1.0818 0.2220 0.3071 0.123 Uiso 0.5 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
Ho1 O1 2.0598(14) . ?
Ho1 N1 2.2716(15) . ?
Ho1 N2 2.2780(16) . ?
Ho1 N3 2.2802(16) . ?
Ho1 Si6 3.3691(6) . ?
Ho1 Si3 3.3723(7) . ?
Ho1 Si1 3.3834(6) . ?
Si1 N1 1.7140(18) . ?
Si1 C3 1.873(2) . ?
Si1 C4 1.874(2) . ?
Si1 C2 1.887(2) . ?
Si2 N1 1.7015(18) . ?
Si2 C7 1.868(3) . ?
Si2 C6 1.879(3) . ?
Si2 C5 1.882(2) . ?
Si3 N3 1.7161(18) . ?
Si3 C8 1.872(2) . ?
Si3 C10 1.878(2) . ?
Si3 C9 1.879(2) . ?
Si4 N3 1.7063(18) . ?
Si4 C13 1.871(2) . ?
Si4 C11 1.883(2) . ?
Si4 C12 1.883(2) . ?
Si5 N2 1.7059(17) . ?
Si5 C14 1.873(2) . ?
Si5 C16 1.878(2) . ?
Si5 C15 1.884(2) . ?
Si6 N2 1.7145(18) . ?
Si6 C18 1.870(3) . ?
Si6 C19 1.875(2) . ?
Si6 C17 1.884(3) . ?
O1 C1 1.301(2) . ?
C1 C1 1.186(4) 2_655 ?
K1 O10 2.7717(14) . ?
K1 O7 2.8118(15) . ?
K1 O6 2.8347(15) . ?
K1 O3 2.8387(15) . ?
K1 O5 2.8464(15) . ?
K1 O2 2.8779(15) . ?
K1 O9 2.8972(15) . ?
K1 O4 2.8974(15) . ?
K1 C35 3.394(2) . ?
O2 C21 1.415(2) . ?
O2 C22 1.420(3) . ?
O3 C24 1.417(3) . ?
O3 C23 1.422(3) . ?
O4 C25 1.419(3) . ?
O4 C26 1.422(3) . ?
O5 C28 1.406(3) . ?
O5 C27 1.416(3) . ?
O6 C29 1.416(3) . ?
O6 C30 1.419(3) . ?
O7 C20 1.418(2) . ?
O7 C31 1.420(2) . ?
O8 C32 1.420(2) . ?
O8 C33 1.426(2) . ?
O9 C34 1.424(2) . ?
O9 C35 1.432(2) . ?
O10 C36 1.423(2) . ?
O10 C37 1.428(2) . ?
C20 C21 1.498(3) . ?
C22 C23 1.498(3) . ?
C24 C25 1.498(3) . ?
C26 C27 1.495(4) . ?
C28 C29 1.501(4) . ?
C30 C31 1.501(3) . ?
C32 C37 1.504(3) 5_756 ?
C33 C34 1.504(3) . ?
C35 C36 1.503(3) . ?
C37 C32 1.504(3) 5_756 ?
O C44 1.355(6) 2_755 ?
O C44 1.355(6) . ?
O C45 1.496(6) 2_755 ?
O C45 1.496(6) . ?
C44 C46 1.514(7) . ?
C45 C46 1.421(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ho1 N1 99.29(6) . . ?
O1 Ho1 N2 99.69(6) . . ?
N1 Ho1 N2 117.30(6) . . ?
O1 Ho1 N3 99.63(6) . . ?
N1 Ho1 N3 115.62(6) . . ?
N2 Ho1 N3 119.00(6) . . ?
O1 Ho1 Si6 75.99(4) . . ?
N1 Ho1 Si6 107.32(4) . . ?
N2 Ho1 Si6 27.62(4) . . ?
N3 Ho1 Si6 136.92(4) . . ?
O1 Ho1 Si3 75.92(4) . . ?
N1 Ho1 Si3 133.26(4) . . ?
N2 Ho1 Si3 109.26(4) . . ?
N3 Ho1 Si3 27.62(4) . . ?
Si6 Ho1 Si3 115.983(17) . . ?
O1 Ho1 Si1 75.97(4) . . ?
N1 Ho1 Si1 27.22(5) . . ?
N2 Ho1 Si1 134.94(4) . . ?
N3 Ho1 Si1 105.81(4) . . ?
Si6 Ho1 Si1 114.167(15) . . ?
Si3 Ho1 Si1 112.782(15) . . ?
N1 Si1 C3 111.65(9) . . ?
N1 Si1 C4 112.42(9) . . ?
C3 Si1 C4 107.38(12) . . ?
N1 Si1 C2 114.26(11) . . ?
C3 Si1 C2 104.07(12) . . ?
C4 Si1 C2 106.47(10) . . ?
N1 Si1 Ho1 37.31(5) . . ?
C3 Si1 Ho1 80.94(7) . . ?
C4 Si1 Ho1 104.12(6) . . ?
C2 Si1 Ho1 145.68(9) . . ?
N1 Si2 C7 110.16(10) . . ?
N1 Si2 C6 113.53(11) . . ?
C7 Si2 C6 106.97(13) . . ?
N1 Si2 C5 114.95(11) . . ?
C7 Si2 C5 106.02(12) . . ?
C6 Si2 C5 104.61(11) . . ?
N3 Si3 C8 112.99(9) . . ?
N3 Si3 C10 113.75(11) . . ?
C8 Si3 C10 105.72(11) . . ?
N3 Si3 C9 110.98(10) . . ?
C8 Si3 C9 107.42(11) . . ?
C10 Si3 C9 105.46(11) . . ?
N3 Si3 Ho1 38.02(6) . . ?
C8 Si3 Ho1 101.81(7) . . ?
C10 Si3 Ho1 147.87(9) . . ?
C9 Si3 Ho1 81.33(8) . . ?
N3 Si4 C13 110.58(9) . . ?
N3 Si4 C11 114.57(10) . . ?
C13 Si4 C11 106.00(11) . . ?
N3 Si4 C12 114.72(9) . . ?
C13 Si4 C12 104.50(10) . . ?
C11 Si4 C12 105.63(10) . . ?
N2 Si5 C14 110.00(9) . . ?
N2 Si5 C16 113.02(11) . . ?
C14 Si5 C16 107.05(12) . . ?
N2 Si5 C15 115.05(10) . . ?
C14 Si5 C15 105.43(11) . . ?
C16 Si5 C15 105.71(12) . . ?
N2 Si6 C18 112.98(10) . . ?
N2 Si6 C19 111.37(9) . . ?
C18 Si6 C19 106.78(12) . . ?
N2 Si6 C17 114.28(11) . . ?
C18 Si6 C17 106.47(13) . . ?
C19 Si6 C17 104.30(12) . . ?
N2 Si6 Ho1 38.02(5) . . ?
C18 Si6 Ho1 103.21(8) . . ?
C19 Si6 Ho1 80.58(7) . . ?
C17 Si6 Ho1 146.84(10) . . ?
C1 O1 Ho1 179.31(13) . . ?
Si2 N1 Si1 123.08(9) . . ?
Si2 N1 Ho1 121.11(9) . . ?
Si1 N1 Ho1 115.48(9) . . ?
Si5 N2 Si6 122.21(10) . . ?
Si5 N2 Ho1 122.60(9) . . ?
Si6 N2 Ho1 114.36(8) . . ?
Si4 N3 Si3 123.06(10) . . ?
Si4 N3 Ho1 122.25(9) . . ?
Si3 N3 Ho1 114.36(9) . . ?
C1 C1 O1 179.2(3) 2_655 . ?
O10 K1 O7 125.65(4) . . ?
O10 K1 O6 130.31(5) . . ?
O7 K1 O6 59.53(4) . . ?
O10 K1 O3 75.87(4) . . ?
O7 K1 O3 117.05(4) . . ?
O6 K1 O3 152.03(5) . . ?
O10 K1 O5 93.51(4) . . ?
O7 K1 O5 118.17(4) . . ?
O6 K1 O5 58.67(4) . . ?
O3 K1 O5 117.88(5) . . ?
O10 K1 O2 104.33(4) . . ?
O7 K1 O2 58.97(4) . . ?
O6 K1 O2 113.81(4) . . ?
O3 K1 O2 58.37(4) . . ?
O5 K1 O2 159.28(5) . . ?
O10 K1 O9 58.79(4) . . ?
O7 K1 O9 82.85(4) . . ?
O6 K1 O9 75.40(5) . . ?
O3 K1 O9 132.57(4) . . ?
O5 K1 O9 80.45(4) . . ?
O2 K1 O9 117.73(4) . . ?
O10 K1 O4 80.97(4) . . ?
O7 K1 O4 152.78(5) . . ?
O6 K1 O4 109.80(5) . . ?
O3 K1 O4 59.24(4) . . ?
O5 K1 O4 58.65(5) . . ?
O2 K1 O4 113.31(5) . . ?
O9 K1 O4 120.43(4) . . ?
O10 K1 C35 43.77(5) . . ?
O7 K1 C35 107.48(5) . . ?
O6 K1 C35 86.54(5) . . ?
O3 K1 C35 118.84(5) . . ?
O5 K1 C35 67.10(5) . . ?
O2 K1 C35 133.50(5) . . ?
O9 K1 C35 24.74(4) . . ?
O4 K1 C35 96.01(5) . . ?
C21 O2 C22 112.49(16) . . ?
C21 O2 K1 107.63(12) . . ?
C22 O2 K1 110.82(12) . . ?
C24 O3 C23 112.41(17) . . ?
C24 O3 K1 117.98(13) . . ?
C23 O3 K1 119.15(12) . . ?
C25 O4 C26 110.77(18) . . ?
C25 O4 K1 110.83(12) . . ?
C26 O4 K1 107.53(12) . . ?
C28 O5 C27 111.86(18) . . ?
C28 O5 K1 118.57(13) . . ?
C27 O5 K1 118.76(13) . . ?
C29 O6 C30 111.41(19) . . ?
C29 O6 K1 112.17(13) . . ?
C30 O6 K1 113.83(12) . . ?
C20 O7 C31 112.54(16) . . ?
C20 O7 K1 119.26(12) . . ?
C31 O7 K1 116.88(12) . . ?
C32 O8 C33 111.21(15) . . ?
C34 O9 C35 112.92(15) . . ?
C34 O9 K1 126.46(12) . . ?
C35 O9 K1 97.44(11) . . ?
C36 O10 C37 113.51(15) . . ?
C36 O10 K1 119.29(11) . . ?
C37 O10 K1 126.96(12) . . ?
O7 C20 C21 108.39(17) . . ?
O2 C21 C20 108.54(17) . . ?
O2 C22 C23 107.78(18) . . ?
O3 C23 C22 108.97(18) . . ?
O3 C24 C25 108.79(18) . . ?
O4 C25 C24 109.90(19) . . ?
O4 C26 C27 108.5(2) . . ?
O5 C27 C26 109.07(18) . . ?
O5 C28 C29 108.70(19) . . ?
O6 C29 C28 108.6(2) . . ?
O6 C30 C31 108.36(19) . . ?
O7 C31 C30 108.87(18) . . ?
O8 C32 C37 109.31(16) . 5_756 ?
O8 C33 C34 107.61(16) . . ?
O9 C34 C33 106.77(16) . . ?
O9 C35 C36 113.39(16) . . ?
O9 C35 K1 57.82(9) . . ?
C36 C35 K1 88.81(12) . . ?
O10 C36 C35 108.13(16) . . ?
O10 C37 C32 114.31(16) . 5_756 ?
C44 O C44 122.3(6) 2_755 . ?
C45 O C45 128.9(5) 2_755 . ?
O C44 C46 111.9(5) . . ?
C46 C45 O 109.3(4) . . ?

_refine_diff_density_max         0.631
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.068

