#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:40:56 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284891 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/90/1569062.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1569062
loop_
_publ_author_name
'Hsueh, Fang-Che'
'Rajeshkumar, Thayalan'
'Maron, Laurent'
'Scopelliti, Rosario'
'Sienkiewicz, Andrzej'
'Mazzanti, Marinella'
_publ_section_title
;
 Isolation and redox reactivity of cerium complexes in four redox states.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              6011
_journal_page_last               6021
_journal_paper_doi               10.1039/d3sc01478a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C98 H138 Ce2 O22 Si6, 2(C18 H36 K N2 O6)'
_chemical_formula_sum            'C134 H210 Ce2 K2 N4 O34 Si6'
_chemical_formula_weight         2948.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-10-22
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-07 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.1616(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.54182(9)
_cell_length_b                   33.4467(2)
_cell_length_c                   20.39623(15)
_cell_measurement_reflns_used    40559
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.4860
_cell_measurement_theta_min      3.3800
_cell_volume                     9236.15(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -13.00   1.00    1.00    --  -43.01 -67.00-127.00  102
  2  ω    -61.00  25.00   1.00    1.00    --  -43.01  67.00   5.00   86
  3  ω     40.00  65.00   1.00    1.00    --   43.01  67.00   5.00   25
  4  ω     -3.00  22.00   1.00    1.00    --   43.01 -67.00-127.00   25
  5  ω     39.00 123.00   1.00    4.00    --  103.49 -67.00-127.00   84
  6  ω     76.00 176.00   1.00    4.00    --  103.49  67.00   5.00  100
  7  ω    -26.00  18.00   1.00    1.00    --  -43.01  37.00-180.00   44
  8  ω    -16.00  75.00   1.00    1.00    --   43.01 -77.00  90.00   91
  9  ω     42.00  79.00   1.00    4.00    --  103.49-111.00-150.00   37
 10  ω     30.00  58.00   1.00    4.00    --  103.49-111.00-180.00   28
 11  ω     55.00 126.00   1.00    4.00    --  103.49  15.00 -30.00   71
 12  ω    121.00 161.00   1.00    4.00    --  103.49  61.00-150.00   40
 13  ω     83.00 109.00   1.00    4.00    --  103.49-111.00 -30.00   26
 14  ω     40.00  65.00   1.00    4.00    --  103.49-111.00 -30.00   25
 15  ω     35.00 109.00   1.00    4.00    --  103.49-111.00  60.00   74
 16  ω     81.00 169.00   1.00    4.00    --  103.49  30.00 120.00   88
 17  ω     36.00 108.00   1.00    4.00    --  103.49-111.00-120.00   72
 18  ω     44.00  70.00   1.00    4.00    --  103.49-111.00 150.00   26
 19  ω     77.00 109.00   1.00    4.00    --  103.49-111.00 150.00   32
 20  ω    104.00 176.00   1.00    4.00    --  103.49  45.00 -30.00   72
 21  ω     32.00 128.00   1.00    4.00    --  103.49 -61.00  30.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0580037000
_diffrn_orient_matrix_UB_12      0.0171280000
_diffrn_orient_matrix_UB_13      -0.0593540000
_diffrn_orient_matrix_UB_21      0.0488679000
_diffrn_orient_matrix_UB_22      -0.0308970000
_diffrn_orient_matrix_UB_23      -0.0450220000
_diffrn_orient_matrix_UB_31      -0.0848598000
_diffrn_orient_matrix_UB_32      -0.0295256000
_diffrn_orient_matrix_UB_33      0.0126293000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            73474
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.555
_diffrn_reflns_theta_min         3.522
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.007
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.123
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.218
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         18064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0478P)²+2.5237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16533
_reflns_number_total             18064
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01478a2.cif
_cod_data_source_block           ah491
_cod_depositor_comments
'Adding full bibliography for 1569056--1569065.cif.'
_cod_database_code               1569062
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C166 H274 N4 O42 Si6 K2 Ce2'
_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.
;
_shelx_estimated_absorpt_t_max   0.408
_shelx_estimated_absorpt_t_min   0.215
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,
 H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B),
 C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B),
  C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C23(H23),
 C24(H24), C25(H25), C26(H26), C37(H37), C38(H38), C39(H39), C40(H40)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 574 electrons were 
found in a volume of 2476Å³ in 1 void per unit cell. 
This is consistent with the presence of 
7.2[C4H8O] per Asymmetric Unit 
which account for 576 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2022-10-17
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.466
_oxdiff_exptl_absorpt_empirical_full_min 0.728
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.50191(2) 0.58703(2) 0.56432(2) 0.02990(4) Uani 1 1 d . . . . .
Si1 Si 0.60964(4) 0.58701(2) 0.73777(3) 0.03567(12) Uani 1 1 d . . . . .
Si2 Si 0.65775(4) 0.65960(2) 0.46831(3) 0.03564(12) Uani 1 1 d . . . . .
Si3 Si 0.23260(4) 0.61764(2) 0.55986(3) 0.03340(11) Uani 1 1 d . . . . .
O1 O 0.50395(15) 0.51420(5) 0.58230(8) 0.0528(4) Uani 1 1 d . . . . .
O2 O 0.50994(15) 0.45337(5) 0.53672(8) 0.0508(4) Uani 1 1 d . . . . .
O3 O 0.55734(12) 0.58462(4) 0.66810(7) 0.0393(3) Uani 1 1 d . . . . .
O4 O 0.53463(13) 0.58409(5) 0.79960(8) 0.0433(3) Uani 1 1 d . . . . .
O5 O 0.69285(12) 0.55191(5) 0.75138(9) 0.0485(4) Uani 1 1 d . . . . .
O6 O 0.61122(10) 0.62432(4) 0.50924(7) 0.0369(3) Uani 1 1 d . . . . .
O7 O 0.75456(11) 0.68140(5) 0.50162(9) 0.0447(4) Uani 1 1 d . . . . .
O8 O 0.69178(12) 0.64654(5) 0.39444(8) 0.0459(4) Uani 1 1 d . . . . .
O9 O 0.34148(10) 0.60046(5) 0.55854(8) 0.0384(3) Uani 1 1 d . . . . .
O10 O 0.20613(11) 0.65107(5) 0.50321(7) 0.0379(3) Uani 1 1 d . . . . .
O11 O 0.14779(11) 0.58297(4) 0.55207(8) 0.0416(3) Uani 1 1 d . . . . .
C1 C 0.50395(16) 0.49059(6) 0.53430(10) 0.0371(4) Uani 1 1 d . . . . .
C2 C 0.55854(14) 0.67763(6) 0.67787(10) 0.0331(4) Uani 1 1 d . . . . .
C3 C 0.57241(14) 0.69320(6) 0.61533(10) 0.0330(4) Uani 1 1 d . . . . .
H3 H 0.637038 0.700154 0.602092 0.040 Uiso 1 1 calc R U . . .
C4 C 0.49261(14) 0.69871(6) 0.57192(10) 0.0322(4) Uani 1 1 d . . . . .
C5 C 0.39779(14) 0.68891(6) 0.59245(9) 0.0309(4) Uani 1 1 d . . . . .
H5 H 0.343043 0.692796 0.563286 0.037 Uiso 1 1 calc R U . . .
C6 C 0.38191(14) 0.67346(6) 0.65523(9) 0.0311(4) Uani 1 1 d . . . . .
C7 C 0.46307(15) 0.66806(6) 0.69758(9) 0.0322(4) Uani 1 1 d . . . . .
H7 H 0.453333 0.657742 0.740358 0.039 Uiso 1 1 calc R U . . .
C8 C 0.64580(15) 0.67309(6) 0.72364(10) 0.0354(4) Uani 1 1 d . . . . .
C9 C 0.67475(15) 0.63630(7) 0.75118(10) 0.0361(4) Uani 1 1 d . . . . .
C10 C 0.76184(16) 0.63610(7) 0.78985(10) 0.0406(5) Uani 1 1 d . . . . .
H10 H 0.783458 0.611564 0.808707 0.049 Uiso 1 1 calc R U . . .
C11 C 0.81736(16) 0.67015(8) 0.80159(11) 0.0457(5) Uani 1 1 d . . . . .
H11 H 0.876332 0.668715 0.827507 0.055 Uiso 1 1 calc R U . . .
C12 C 0.78660(17) 0.70627(8) 0.77542(12) 0.0474(5) Uani 1 1 d . . . . .
H12 H 0.823577 0.729911 0.783937 0.057 Uiso 1 1 calc R U . . .
C13 C 0.70112(17) 0.70778(7) 0.73653(12) 0.0439(5) Uani 1 1 d . . . . .
H13 H 0.679938 0.732597 0.718471 0.053 Uiso 1 1 calc R U . . .
C14 C 0.45281(19) 0.55705(7) 0.80858(13) 0.0481(5) Uani 1 1 d . . . . .
C15 C 0.3609(2) 0.57676(9) 0.77898(17) 0.0626(7) Uani 1 1 d . . . . .
H15A H 0.350464 0.602710 0.800053 0.094 Uiso 1 1 calc R U . . .
H15B H 0.303428 0.559582 0.786015 0.094 Uiso 1 1 calc R U . . .
H15C H 0.369569 0.580669 0.731833 0.094 Uiso 1 1 calc R U . . .
C16 C 0.4706(2) 0.51658(8) 0.77602(15) 0.0596(7) Uani 1 1 d . . . . .
H16A H 0.476020 0.520263 0.728560 0.089 Uiso 1 1 calc R U . . .
H16B H 0.415326 0.498633 0.784972 0.089 Uiso 1 1 calc R U . . .
H16C H 0.532013 0.504912 0.793666 0.089 Uiso 1 1 calc R U . . .
C17 C 0.4440(3) 0.55202(9) 0.88204(14) 0.0621(7) Uani 1 1 d . . . . .
H17A H 0.505738 0.541007 0.900266 0.093 Uiso 1 1 calc R U . . .
H17B H 0.389456 0.533731 0.891226 0.093 Uiso 1 1 calc R U . . .
H17C H 0.431092 0.578065 0.902138 0.093 Uiso 1 1 calc R U . . .
C18 C 0.7579(2) 0.53136(9) 0.70712(15) 0.0616(7) Uani 1 1 d . . . . .
C19 C 0.7055(3) 0.49285(11) 0.6860(2) 0.0898(12) Uani 1 1 d . . . . .
H19A H 0.750414 0.476463 0.660229 0.135 Uiso 1 1 calc R U . . .
H19B H 0.646749 0.499450 0.659359 0.135 Uiso 1 1 calc R U . . .
H19C H 0.685780 0.477941 0.725007 0.135 Uiso 1 1 calc R U . . .
C20 C 0.8485(3) 0.52093(19) 0.7489(3) 0.132(2) Uani 1 1 d . . . . .
H20A H 0.827704 0.510494 0.791317 0.198 Uiso 1 1 calc R U . . .
H20B H 0.888755 0.544968 0.755835 0.198 Uiso 1 1 calc R U . . .
H20C H 0.887471 0.500615 0.726396 0.198 Uiso 1 1 calc R U . . .
C21 C 0.7806(3) 0.55562(12) 0.6488(2) 0.0942(13) Uani 1 1 d . . . . .
H21A H 0.828707 0.541458 0.622150 0.141 Uiso 1 1 calc R U . . .
H21B H 0.808147 0.581405 0.662848 0.141 Uiso 1 1 calc R U . . .
H21C H 0.719901 0.560104 0.622868 0.141 Uiso 1 1 calc R U . . .
C22 C 0.50444(14) 0.71740(6) 0.50607(10) 0.0319(4) Uani 1 1 d . . . . .
C23 C 0.44457(15) 0.75075(6) 0.49248(10) 0.0353(4) Uani 1 1 d . . . . .
H23 H 0.401311 0.760185 0.525147 0.042 Uiso 1 1 calc R U . . .
C24 C 0.44700(15) 0.77024(6) 0.43265(11) 0.0367(4) Uani 1 1 d . . . . .
H24 H 0.405424 0.792622 0.424269 0.044 Uiso 1 1 calc R U . . .
C25 C 0.51055(15) 0.75682(6) 0.38520(10) 0.0362(4) Uani 1 1 d . . . . .
H25 H 0.513015 0.770005 0.344014 0.043 Uiso 1 1 calc R U . . .
C26 C 0.57080(15) 0.72396(6) 0.39796(10) 0.0358(4) Uani 1 1 d . . . . .
H26 H 0.613926 0.715031 0.364846 0.043 Uiso 1 1 calc R U . . .
C27 C 0.57017(14) 0.70352(6) 0.45802(10) 0.0336(4) Uani 1 1 d . . . . .
C28 C 0.84824(16) 0.66588(8) 0.52569(13) 0.0486(5) Uani 1 1 d . . . . .
C29 C 0.8642(2) 0.62290(9) 0.50481(19) 0.0666(8) Uani 1 1 d . . . . .
H29A H 0.812546 0.605985 0.523198 0.100 Uiso 1 1 calc R U . . .
H29B H 0.929026 0.613771 0.520898 0.100 Uiso 1 1 calc R U . . .
H29C H 0.861274 0.621174 0.456849 0.100 Uiso 1 1 calc R U . . .
C30 C 0.8478(2) 0.67029(12) 0.59989(16) 0.0730(9) Uani 1 1 d . . . . .
H30A H 0.834585 0.698220 0.611298 0.109 Uiso 1 1 calc R U . . .
H30B H 0.912222 0.662324 0.618298 0.109 Uiso 1 1 calc R U . . .
H30C H 0.796216 0.653171 0.617879 0.109 Uiso 1 1 calc R U . . .
C31 C 0.92727(18) 0.69244(9) 0.49685(17) 0.0632(7) Uani 1 1 d . . . . .
H31A H 0.924244 0.690559 0.448902 0.095 Uiso 1 1 calc R U . . .
H31B H 0.992470 0.683703 0.512898 0.095 Uiso 1 1 calc R U . . .
H31C H 0.916100 0.720207 0.510139 0.095 Uiso 1 1 calc R U . . .
C32 C 0.6555(2) 0.61559(8) 0.35121(12) 0.0499(6) Uani 1 1 d . . . . .
C33 C 0.6957(3) 0.62568(10) 0.28414(15) 0.0706(8) Uani 1 1 d . . . . .
H33A H 0.670878 0.651920 0.270189 0.106 Uiso 1 1 calc R U . . .
H33B H 0.674053 0.605347 0.252369 0.106 Uiso 1 1 calc R U . . .
H33C H 0.768022 0.626270 0.286624 0.106 Uiso 1 1 calc R U . . .
C34 C 0.5437(2) 0.61514(8) 0.34897(13) 0.0521(6) Uani 1 1 d . . . . .
H34A H 0.519135 0.606278 0.391449 0.078 Uiso 1 1 calc R U . . .
H34B H 0.520502 0.596730 0.314589 0.078 Uiso 1 1 calc R U . . .
H34C H 0.519019 0.642106 0.339442 0.078 Uiso 1 1 calc R U . . .
C35 C 0.6958(2) 0.57522(8) 0.37454(15) 0.0582(7) Uani 1 1 d . . . . .
H35A H 0.768137 0.575747 0.374373 0.087 Uiso 1 1 calc R U . . .
H35B H 0.671547 0.554087 0.345076 0.087 Uiso 1 1 calc R U . . .
H35C H 0.673483 0.569943 0.419120 0.087 Uiso 1 1 calc R U . . .
C36 C 0.27947(14) 0.66526(6) 0.67792(10) 0.0319(4) Uani 1 1 d . . . . .
C37 C 0.25472(16) 0.67967(7) 0.73964(10) 0.0371(4) Uani 1 1 d . . . . .
H37 H 0.303095 0.693501 0.765267 0.045 Uiso 1 1 calc R U . . .
C38 C 0.16115(17) 0.67425(7) 0.76437(11) 0.0428(5) Uani 1 1 d . . . . .
H38 H 0.145847 0.684070 0.806670 0.051 Uiso 1 1 calc R U . . .
C39 C 0.09008(16) 0.65443(7) 0.72701(12) 0.0443(5) Uani 1 1 d . . . . .
H39 H 0.025220 0.651041 0.743018 0.053 Uiso 1 1 calc R U . . .
C40 C 0.11447(15) 0.63961(7) 0.66619(11) 0.0395(4) Uani 1 1 d . . . . .
H40 H 0.065312 0.625724 0.641309 0.047 Uiso 1 1 calc R U . . .
C41 C 0.20862(14) 0.64414(6) 0.63946(10) 0.0328(4) Uani 1 1 d . . . . .
C42 C 0.21318(17) 0.64901(7) 0.43298(11) 0.0426(5) Uani 1 1 d . . . . .
C43 C 0.3145(2) 0.63490(11) 0.41352(14) 0.0676(8) Uani 1 1 d . . . . .
H43A H 0.364659 0.653288 0.431238 0.101 Uiso 1 1 calc R U . . .
H43B H 0.318140 0.634244 0.365593 0.101 Uiso 1 1 calc R U . . .
H43C H 0.326359 0.608023 0.431108 0.101 Uiso 1 1 calc R U . . .
C44 C 0.1960(2) 0.69181(9) 0.40951(14) 0.0621(7) Uani 1 1 d . . . . .
H44A H 0.130489 0.700772 0.422813 0.093 Uiso 1 1 calc R U . . .
H44B H 0.199910 0.692787 0.361608 0.093 Uiso 1 1 calc R U . . .
H44C H 0.246567 0.709345 0.429019 0.093 Uiso 1 1 calc R U . . .
C45 C 0.1327(2) 0.62206(10) 0.40517(15) 0.0669(8) Uani 1 1 d . . . . .
H45A H 0.142084 0.594859 0.422056 0.100 Uiso 1 1 calc R U . . .
H45B H 0.135877 0.621763 0.357219 0.100 Uiso 1 1 calc R U . . .
H45C H 0.068035 0.632115 0.418275 0.100 Uiso 1 1 calc R U . . .
C46 C 0.15059(18) 0.54122(7) 0.57051(14) 0.0484(5) Uani 1 1 d . . . . .
C47 C 0.1990(2) 0.51784(8) 0.51621(16) 0.0599(7) Uani 1 1 d . . . . .
H47A H 0.162224 0.522120 0.474917 0.090 Uiso 1 1 calc R U . . .
H47B H 0.198740 0.489307 0.527114 0.090 Uiso 1 1 calc R U . . .
H47C H 0.267208 0.526982 0.511491 0.090 Uiso 1 1 calc R U . . .
C48 C 0.2051(2) 0.53532(8) 0.63580(15) 0.0585(6) Uani 1 1 d . . . . .
H48A H 0.274361 0.543217 0.631424 0.088 Uiso 1 1 calc R U . . .
H48B H 0.201765 0.507114 0.648588 0.088 Uiso 1 1 calc R U . . .
H48C H 0.174330 0.551822 0.669424 0.088 Uiso 1 1 calc R U . . .
C49 C 0.0427(2) 0.52933(9) 0.57686(19) 0.0680(8) Uani 1 1 d . . . . .
H49A H 0.012471 0.545353 0.611326 0.102 Uiso 1 1 calc R U . . .
H49B H 0.038504 0.500923 0.588239 0.102 Uiso 1 1 calc R U . . .
H49C H 0.007573 0.534062 0.535083 0.102 Uiso 1 1 calc R U . . .
K1 K 0.94617(4) 0.83441(2) 0.56640(2) 0.04387(11) Uani 1 1 d . . . . .
O12 O 0.94369(15) 0.78841(6) 0.68179(8) 0.0580(5) Uani 1 1 d . . . . .
O13 O 1.10614(14) 0.78239(6) 0.59696(9) 0.0544(4) Uani 1 1 d . . . . .
O14 O 1.05155(16) 0.90033(6) 0.52260(10) 0.0639(5) Uani 1 1 d . . . . .
O15 O 0.91009(18) 0.91204(6) 0.61922(11) 0.0670(6) Uani 1 1 d . . . . .
O16 O 0.90273(14) 0.80044(6) 0.44416(8) 0.0530(4) Uani 1 1 d . . . . .
O17 O 0.74798(13) 0.81726(6) 0.53142(9) 0.0552(4) Uani 1 1 d . . . . .
N1 N 1.10908(16) 0.82275(7) 0.46817(11) 0.0537(5) Uani 1 1 d . . . . .
N2 N 0.78306(18) 0.84794(8) 0.66541(11) 0.0619(6) Uani 1 1 d . . . . .
C50 C 0.7955(3) 0.81848(11) 0.71797(15) 0.0734(9) Uani 1 1 d . . . . .
H50A H 0.762593 0.793287 0.704455 0.088 Uiso 1 1 calc R U . . .
H50B H 0.762435 0.828439 0.757610 0.088 Uiso 1 1 calc R U . . .
C51 C 0.9014(2) 0.80987(10) 0.73484(13) 0.0652(8) Uani 1 1 d . . . . .
H51A H 0.937722 0.835211 0.742308 0.078 Uiso 1 1 calc R U . . .
H51B H 0.906016 0.793753 0.775499 0.078 Uiso 1 1 calc R U . . .
C52 C 1.0349(2) 0.77030(10) 0.69977(14) 0.0669(8) Uani 1 1 d . . . . .
H52A H 1.024130 0.749691 0.733727 0.080 Uiso 1 1 calc R U . . .
H52B H 1.080564 0.790690 0.718255 0.080 Uiso 1 1 calc R U . . .
C53 C 1.0788(2) 0.75171(9) 0.64129(14) 0.0605(7) Uani 1 1 d . . . . .
H53A H 1.137592 0.735837 0.654446 0.073 Uiso 1 1 calc R U . . .
H53B H 1.030246 0.733561 0.619816 0.073 Uiso 1 1 calc R U . . .
C54 C 1.1551(2) 0.76615(9) 0.54214(15) 0.0605(7) Uani 1 1 d . . . . .
H54A H 1.109392 0.748757 0.516611 0.073 Uiso 1 1 calc R U . . .
H54B H 1.212216 0.749825 0.557159 0.073 Uiso 1 1 calc R U . . .
C55 C 1.1898(2) 0.79999(10) 0.50003(16) 0.0651(8) Uani 1 1 d . . . . .
H55A H 1.230044 0.818468 0.527469 0.078 Uiso 1 1 calc R U . . .
H55B H 1.232926 0.789080 0.465735 0.078 Uiso 1 1 calc R U . . .
C56 C 1.1443(2) 0.86246(9) 0.44735(16) 0.0667(8) Uani 1 1 d . . . . .
H56A H 1.099860 0.872539 0.411921 0.080 Uiso 1 1 calc R U . . .
H56B H 1.210984 0.859497 0.428958 0.080 Uiso 1 1 calc R U . . .
C57 C 1.1489(2) 0.89262(11) 0.50097(18) 0.0730(9) Uani 1 1 d . . . . .
H57A H 1.190245 0.882419 0.537890 0.088 Uiso 1 1 calc R U . . .
H57B H 1.178969 0.917639 0.484830 0.088 Uiso 1 1 calc R U . . .
C58 C 1.0463(3) 0.93584(10) 0.56031(18) 0.0782(10) Uani 1 1 d . . . . .
H58A H 1.071943 0.958710 0.534953 0.094 Uiso 1 1 calc R U . . .
H58B H 1.086970 0.933055 0.600936 0.094 Uiso 1 1 calc R U . . .
C59 C 0.9411(3) 0.94300(10) 0.57699(18) 0.0768(9) Uani 1 1 d . . . . .
H59A H 0.934421 0.969232 0.598963 0.092 Uiso 1 1 calc R U . . .
H59B H 0.899436 0.943230 0.536535 0.092 Uiso 1 1 calc R U . . .
C60 C 0.8141(3) 0.91938(10) 0.64278(18) 0.0748(9) Uani 1 1 d . . . . .
H60A H 0.765141 0.918038 0.606143 0.090 Uiso 1 1 calc R U . . .
H60B H 0.811091 0.946399 0.662456 0.090 Uiso 1 1 calc R U . . .
C61 C 0.7912(3) 0.88866(11) 0.69287(16) 0.0742(9) Uani 1 1 d . . . . .
H61A H 0.843692 0.888928 0.727357 0.089 Uiso 1 1 calc R U . . .
H61B H 0.728165 0.895713 0.713761 0.089 Uiso 1 1 calc R U . . .
C62 C 1.0702(2) 0.80056(9) 0.41148(13) 0.0587(7) Uani 1 1 d . . . . .
H62A H 1.071923 0.771619 0.421618 0.070 Uiso 1 1 calc R U . . .
H62B H 1.113558 0.805236 0.373755 0.070 Uiso 1 1 calc R U . . .
C63 C 0.9665(2) 0.81208(9) 0.39232(12) 0.0595(7) Uani 1 1 d . . . . .
H63A H 0.962288 0.841320 0.385210 0.071 Uiso 1 1 calc R U . . .
H63B H 0.946408 0.798472 0.351069 0.071 Uiso 1 1 calc R U . . .
C64 C 0.8016(2) 0.80077(10) 0.42454(14) 0.0629(8) Uani 1 1 d . . . . .
H64A H 0.790765 0.782192 0.387287 0.075 Uiso 1 1 calc R U . . .
H64B H 0.782308 0.827962 0.410007 0.075 Uiso 1 1 calc R U . . .
C65 C 0.7400(2) 0.78835(9) 0.48059(15) 0.0621(7) Uani 1 1 d . . . . .
H65A H 0.670179 0.785795 0.465884 0.074 Uiso 1 1 calc R U . . .
H65B H 0.762538 0.762003 0.497198 0.074 Uiso 1 1 calc R U . . .
C66 C 0.6855(2) 0.80820(12) 0.58444(17) 0.0718(9) Uani 1 1 d . . . . .
H66A H 0.708982 0.783691 0.607067 0.086 Uiso 1 1 calc R U . . .
H66B H 0.617279 0.803424 0.567873 0.086 Uiso 1 1 calc R U . . .
C67 C 0.6868(2) 0.84279(12) 0.63142(18) 0.0770(10) Uani 1 1 d . . . . .
H67A H 0.670350 0.867593 0.607069 0.092 Uiso 1 1 calc R U . . .
H67B H 0.635228 0.838598 0.664454 0.092 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1616
0 1 0 0.2117
-1 1 0 0.2045
-2 1 0 0.1862
-1 -1 -1 0.1623
-1 -2 0 0.1855
0 1 -2 0.1245
-1 -1 -2 0.1341
0 0 -1 0.1148
1 2 1 0.1400
1 5 13 0.1152
0 -1 -13 0.1132
-3 -8 -11 0.1353
-6 -14 -3 0.1686
0 -2 -1 0.1449
2 -14 -10 0.1434
1 -1 -2 0.1921
5 18 2 0.1724
5 -18 -2 0.1843
4 19 -2 0.1791
4 -18 5 0.1439
-1 20 -5 0.1833
-1 1 -2 0.1460
-2 -1 -2 0.1574
-1 11 -11 0.1400
3 -8 11 0.1152
1 -1 2 0.1113
3 -1 12 0.0840
5 5 10 0.0960
3 3 12 0.0827
2 10 11 0.1245
-2 0 13 0.1327
-5 14 7 0.2134
-7 7 7 0.2002
-8 -3 6 0.1797
-2 0 -1 0.1641
-2 1 -1 0.1647
-1 -1 0 0.1750
-5 14 -7 0.1778
1 19 -7 0.1658
0 -21 3 0.1610
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 Ce1 O2 65.36(5) . 3_666 ?
O3 Ce1 O1 79.67(5) . . ?
O3 Ce1 O2 141.92(5) . 3_666 ?
O3 Ce1 O6 106.31(6) . . ?
O6 Ce1 O1 128.03(6) . . ?
O6 Ce1 O2 85.35(6) . 3_666 ?
O9 Ce1 O1 102.48(6) . . ?
O9 Ce1 O2 91.12(6) . 3_666 ?
O9 Ce1 O3 111.56(6) . . ?
O9 Ce1 O6 120.92(6) . . ?
O3 Si1 O4 114.62(9) . . ?
O3 Si1 O5 114.15(9) . . ?
O3 Si1 C9 112.01(9) . . ?
O4 Si1 O5 105.11(9) . . ?
O4 Si1 C9 103.63(9) . . ?
O5 Si1 C9 106.39(9) . . ?
O6 Si2 O7 115.93(9) . . ?
O6 Si2 O8 114.02(9) . . ?
O6 Si2 C27 112.38(8) . . ?
O7 Si2 O8 105.19(9) . . ?
O7 Si2 C27 101.23(9) . . ?
O8 Si2 C27 106.91(9) . . ?
O9 Si3 O10 115.16(8) . . ?
O9 Si3 O11 113.14(8) . . ?
O9 Si3 C41 111.24(9) . . ?
O10 Si3 C41 104.31(8) . . ?
O11 Si3 O10 105.73(8) . . ?
O11 Si3 C41 106.50(9) . . ?
C1 O1 Ce1 120.34(14) . . ?
C1 O2 Ce1 120.67(13) . 3_666 ?
Si1 O3 Ce1 171.36(10) . . ?
C14 O4 Si1 128.61(15) . . ?
C18 O5 Si1 131.01(17) . . ?
Si2 O6 Ce1 161.41(9) . . ?
C28 O7 Si2 132.11(16) . . ?
C32 O8 Si2 130.86(15) . . ?
Si3 O9 Ce1 169.61(9) . . ?
C42 O10 Si3 130.54(14) . . ?
C46 O11 Si3 130.06(14) . . ?
O1 C1 C1 116.8(2) . 3_666 ?
O2 C1 O1 126.6(2) . . ?
O2 C1 C1 116.6(2) . 3_666 ?
C3 C2 C7 119.39(18) . . ?
C3 C2 C8 119.25(18) . . ?
C7 C2 C8 121.30(18) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.86(18) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 118.91(18) . . ?
C3 C4 C22 122.02(18) . . ?
C5 C4 C22 118.93(17) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.28(18) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C36 120.70(17) . . ?
C7 C6 C5 118.66(18) . . ?
C7 C6 C36 120.53(18) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.89(18) . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C2 123.21(18) . . ?
C13 C8 C2 116.37(19) . . ?
C13 C8 C9 120.39(19) . . ?
C8 C9 Si1 125.56(15) . . ?
C8 C9 C10 116.9(2) . . ?
C10 C9 Si1 117.48(17) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 C9 122.7(2) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(2) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.5(2) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.8(2) . . ?
C12 C13 H13 119.6 . . ?
O4 C14 C15 107.6(2) . . ?
O4 C14 C16 111.8(2) . . ?
O4 C14 C17 105.7(2) . . ?
C15 C14 C16 110.2(2) . . ?
C17 C14 C15 111.1(2) . . ?
C17 C14 C16 110.3(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 C19 106.9(3) . . ?
O5 C18 C20 104.7(3) . . ?
O5 C18 C21 112.4(2) . . ?
C20 C18 C19 109.2(3) . . ?
C21 C18 C19 109.9(3) . . ?
C21 C18 C20 113.5(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C4 116.00(18) . . ?
C23 C22 C27 119.52(18) . . ?
C27 C22 C4 124.48(18) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.63(19) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.35(19) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.79(19) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 118.8 . . ?
C25 C26 C27 122.32(19) . . ?
C27 C26 H26 118.8 . . ?
C22 C27 Si2 125.30(15) . . ?
C26 C27 Si2 117.32(15) . . ?
C26 C27 C22 117.38(19) . . ?
O7 C28 C29 111.9(2) . . ?
O7 C28 C30 106.3(2) . . ?
O7 C28 C31 106.2(2) . . ?
C29 C28 C30 112.0(3) . . ?
C29 C28 C31 109.9(2) . . ?
C31 C28 C30 110.2(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O8 C32 C33 105.5(2) . . ?
O8 C32 C34 110.73(19) . . ?
O8 C32 C35 109.2(2) . . ?
C33 C32 C35 110.1(2) . . ?
C34 C32 C33 110.5(2) . . ?
C34 C32 C35 110.5(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C6 117.19(18) . . ?
C37 C36 C41 119.98(19) . . ?
C41 C36 C6 122.82(18) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(2) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.5(2) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.3(2) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 118.5 . . ?
C39 C40 C41 123.0(2) . . ?
C41 C40 H40 118.5 . . ?
C36 C41 Si3 125.84(15) . . ?
C40 C41 Si3 117.21(16) . . ?
C40 C41 C36 116.68(19) . . ?
O10 C42 C43 110.80(19) . . ?
O10 C42 C44 104.77(19) . . ?
O10 C42 C45 109.8(2) . . ?
C43 C42 C44 110.1(2) . . ?
C43 C42 C45 111.4(2) . . ?
C45 C42 C44 109.7(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O11 C46 C47 108.5(2) . . ?
O11 C46 C48 111.2(2) . . ?
O11 C46 C49 104.7(2) . . ?
C47 C46 C48 111.3(2) . . ?
C47 C46 C49 110.9(2) . . ?
C48 C46 C49 109.9(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O12 K1 O13 60.19(6) . . ?
O12 K1 O15 100.17(6) . . ?
O12 K1 O17 94.18(6) . . ?
O12 K1 N1 120.22(6) . . ?
O12 K1 N2 60.47(7) . . ?
O13 K1 O15 127.59(7) . . ?
O13 K1 N1 60.29(6) . . ?
O13 K1 N2 120.29(7) . . ?
O14 K1 O12 135.79(6) . . ?
O14 K1 O13 99.33(6) . . ?
O14 K1 O15 59.59(6) . . ?
O14 K1 O16 97.81(6) . . ?
O14 K1 O17 124.82(7) . . ?
O14 K1 N1 60.38(6) . . ?
O14 K1 N2 118.47(7) . . ?
O15 K1 N1 119.85(7) . . ?
O15 K1 N2 59.00(7) . . ?
O16 K1 O12 121.25(6) . . ?
O16 K1 O13 95.33(6) . . ?
O16 K1 O15 132.22(6) . . ?
O16 K1 O17 60.62(5) . . ?
O16 K1 N1 60.07(6) . . ?
O16 K1 N2 120.55(6) . . ?
O17 K1 O13 130.45(6) . . ?
O17 K1 O15 96.37(7) . . ?
O17 K1 N1 120.48(6) . . ?
O17 K1 N2 60.05(6) . . ?
N1 K1 N2 178.85(7) . . ?
C51 O12 K1 111.76(17) . . ?
C52 O12 K1 115.16(16) . . ?
C52 O12 C51 112.3(2) . . ?
C53 O13 K1 111.98(16) . . ?
C54 O13 K1 115.36(14) . . ?
C54 O13 C53 110.9(2) . . ?
C57 O14 K1 116.12(18) . . ?
C58 O14 K1 117.26(18) . . ?
C58 O14 C57 112.2(3) . . ?
C59 O15 K1 112.35(17) . . ?
C59 O15 C60 111.4(3) . . ?
C60 O15 K1 116.77(18) . . ?
C63 O16 K1 115.42(16) . . ?
C64 O16 K1 115.68(15) . . ?
C64 O16 C63 112.5(2) . . ?
C65 O17 K1 112.38(15) . . ?
C66 O17 K1 115.43(16) . . ?
C66 O17 C65 111.9(2) . . ?
C55 N1 K1 108.54(16) . . ?
C55 N1 C56 110.5(2) . . ?
C56 N1 K1 108.51(16) . . ?
C62 N1 K1 109.38(16) . . ?
C62 N1 C55 109.8(2) . . ?
C62 N1 C56 110.0(2) . . ?
C50 N2 K1 108.07(19) . . ?
C50 N2 C61 109.7(2) . . ?
C50 N2 C67 110.7(3) . . ?
C61 N2 K1 109.76(17) . . ?
C67 N2 K1 108.43(17) . . ?
C67 N2 C61 110.2(3) . . ?
N2 C50 H50A 108.9 . . ?
N2 C50 H50B 108.9 . . ?
N2 C50 C51 113.2(2) . . ?
H50A C50 H50B 107.7 . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
O12 C51 C50 108.6(2) . . ?
O12 C51 H51A 110.0 . . ?
O12 C51 H51B 110.0 . . ?
C50 C51 H51A 110.0 . . ?
C50 C51 H51B 110.0 . . ?
H51A C51 H51B 108.3 . . ?
O12 C52 H52A 109.8 . . ?
O12 C52 H52B 109.8 . . ?
O12 C52 C53 109.4(2) . . ?
H52A C52 H52B 108.2 . . ?
C53 C52 H52A 109.8 . . ?
C53 C52 H52B 109.8 . . ?
O13 C53 C52 108.9(3) . . ?
O13 C53 H53A 109.9 . . ?
O13 C53 H53B 109.9 . . ?
C52 C53 H53A 109.9 . . ?
C52 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
O13 C54 H54A 110.0 . . ?
O13 C54 H54B 110.0 . . ?
O13 C54 C55 108.6(3) . . ?
H54A C54 H54B 108.4 . . ?
C55 C54 H54A 110.0 . . ?
C55 C54 H54B 110.0 . . ?
N1 C55 C54 113.8(2) . . ?
N1 C55 H55A 108.8 . . ?
N1 C55 H55B 108.8 . . ?
C54 C55 H55A 108.8 . . ?
C54 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
N1 C56 H56A 108.7 . . ?
N1 C56 H56B 108.7 . . ?
N1 C56 C57 114.0(2) . . ?
H56A C56 H56B 107.6 . . ?
C57 C56 H56A 108.7 . . ?
C57 C56 H56B 108.7 . . ?
O14 C57 C56 109.0(3) . . ?
O14 C57 H57A 109.9 . . ?
O14 C57 H57B 109.9 . . ?
C56 C57 H57A 109.9 . . ?
C56 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
O14 C58 H58A 110.0 . . ?
O14 C58 H58B 110.0 . . ?
O14 C58 C59 108.5(3) . . ?
H58A C58 H58B 108.4 . . ?
C59 C58 H58A 110.0 . . ?
C59 C58 H58B 110.0 . . ?
O15 C59 C58 108.5(3) . . ?
O15 C59 H59A 110.0 . . ?
O15 C59 H59B 110.0 . . ?
C58 C59 H59A 110.0 . . ?
C58 C59 H59B 110.0 . . ?
H59A C59 H59B 108.4 . . ?
O15 C60 H60A 110.0 . . ?
O15 C60 H60B 110.0 . . ?
O15 C60 C61 108.6(3) . . ?
H60A C60 H60B 108.3 . . ?
C61 C60 H60A 110.0 . . ?
C61 C60 H60B 110.0 . . ?
N2 C61 C60 113.1(3) . . ?
N2 C61 H61A 109.0 . . ?
N2 C61 H61B 109.0 . . ?
C60 C61 H61A 109.0 . . ?
C60 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
N1 C62 H62A 108.9 . . ?
N1 C62 H62B 108.9 . . ?
N1 C62 C63 113.3(2) . . ?
H62A C62 H62B 107.7 . . ?
C63 C62 H62A 108.9 . . ?
C63 C62 H62B 108.9 . . ?
O16 C63 C62 108.2(2) . . ?
O16 C63 H63A 110.1 . . ?
O16 C63 H63B 110.1 . . ?
C62 C63 H63A 110.1 . . ?
C62 C63 H63B 110.1 . . ?
H63A C63 H63B 108.4 . . ?
O16 C64 H64A 109.8 . . ?
O16 C64 H64B 109.8 . . ?
O16 C64 C65 109.5(2) . . ?
H64A C64 H64B 108.2 . . ?
C65 C64 H64A 109.8 . . ?
C65 C64 H64B 109.8 . . ?
O17 C65 C64 109.6(2) . . ?
O17 C65 H65A 109.7 . . ?
O17 C65 H65B 109.7 . . ?
C64 C65 H65A 109.7 . . ?
C64 C65 H65B 109.7 . . ?
H65A C65 H65B 108.2 . . ?
O17 C66 H66A 109.9 . . ?
O17 C66 H66B 109.9 . . ?
O17 C66 C67 108.8(3) . . ?
H66A C66 H66B 108.3 . . ?
C67 C66 H66A 109.9 . . ?
C67 C66 H66B 109.9 . . ?
N2 C67 C66 112.9(3) . . ?
N2 C67 H67A 109.0 . . ?
N2 C67 H67B 109.0 . . ?
C66 C67 H67A 109.0 . . ?
C66 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.4633(16) . ?
Ce1 O2 2.4667(15) 3_666 ?
Ce1 O3 2.2330(15) . ?
Ce1 O6 2.2530(14) . ?
Ce1 O9 2.2192(14) . ?
Si1 O3 1.5767(16) . ?
Si1 O4 1.6382(17) . ?
Si1 O5 1.6467(16) . ?
Si1 C9 1.887(2) . ?
Si2 O6 1.5839(15) . ?
Si2 O7 1.6357(17) . ?
Si2 O8 1.6436(17) . ?
Si2 C27 1.897(2) . ?
Si3 O9 1.5831(15) . ?
Si3 O10 1.6422(16) . ?
Si3 O11 1.6375(15) . ?
Si3 C41 1.884(2) . ?
O1 C1 1.258(3) . ?
O2 C1 1.249(3) . ?
O4 C14 1.445(3) . ?
O5 C18 1.447(3) . ?
O7 C28 1.447(3) . ?
O8 C32 1.440(3) . ?
O10 C42 1.439(3) . ?
O11 C46 1.447(3) . ?
C1 C1 1.536(4) 3_666 ?
C2 C3 1.394(3) . ?
C2 C7 1.399(3) . ?
C2 C8 1.499(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(3) . ?
C4 C5 1.398(3) . ?
C4 C22 1.493(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(3) . ?
C6 C7 1.396(3) . ?
C6 C36 1.497(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(3) . ?
C8 C13 1.403(3) . ?
C9 C10 1.406(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.523(4) . ?
C14 C16 1.529(4) . ?
C14 C17 1.515(4) . ?
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 C19 1.528(5) . ?
C18 C20 1.520(5) . ?
C18 C21 1.477(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.403(3) . ?
C22 C27 1.415(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.403(3) . ?
C28 C29 1.516(4) . ?
C28 C30 1.521(4) . ?
C28 C31 1.519(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.520(4) . ?
C32 C34 1.515(4) . ?
C32 C35 1.528(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.395(3) . ?
C36 C41 1.416(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.405(3) . ?
C42 C43 1.512(3) . ?
C42 C44 1.525(4) . ?
C42 C45 1.516(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.515(4) . ?
C46 C48 1.522(4) . ?
C46 C49 1.523(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
K1 O12 2.8125(19) . ?
K1 O13 2.8378(19) . ?
K1 O14 2.784(2) . ?
K1 O15 2.857(2) . ?
K1 O16 2.7916(18) . ?
K1 O17 2.8220(18) . ?
K1 N1 3.035(2) . ?
K1 N2 3.057(2) . ?
O12 C51 1.428(4) . ?
O12 C52 1.417(4) . ?
O13 C53 1.422(3) . ?
O13 C54 1.420(4) . ?
O14 C57 1.422(4) . ?
O14 C58 1.418(4) . ?
O15 C59 1.416(4) . ?
O15 C60 1.416(4) . ?
O16 C63 1.433(3) . ?
O16 C64 1.420(3) . ?
O17 C65 1.420(3) . ?
O17 C66 1.419(4) . ?
N1 C55 1.472(4) . ?
N1 C56 1.476(4) . ?
N1 C62 1.463(4) . ?
N2 C50 1.463(4) . ?
N2 C61 1.476(4) . ?
N2 C67 1.474(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.496(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.480(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.502(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.488(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.491(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.486(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.500(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.488(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.502(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O1 C1 O2 176.11(19) . . . . ?
Ce1 O1 C1 C1 -3.7(3) . . . 3_666 ?
Ce1 O2 C1 O1 176.21(19) 3_666 . . . ?
Ce1 O2 C1 C1 -4.0(3) 3_666 . . 3_666 ?
Si1 O4 C14 C15 -89.6(3) . . . . ?
Si1 O4 C14 C16 31.5(3) . . . . ?
Si1 O4 C14 C17 151.57(19) . . . . ?
Si1 O5 C18 C19 -94.0(3) . . . . ?
Si1 O5 C18 C20 150.2(3) . . . . ?
Si1 O5 C18 C21 26.6(4) . . . . ?
Si1 C9 C10 C11 178.17(18) . . . . ?
Si2 O7 C28 C29 12.2(3) . . . . ?
Si2 O7 C28 C30 -110.4(3) . . . . ?
Si2 O7 C28 C31 132.2(2) . . . . ?
Si2 O8 C32 C33 164.65(19) . . . . ?
Si2 O8 C32 C34 45.0(3) . . . . ?
Si2 O8 C32 C35 -76.9(3) . . . . ?
Si3 O10 C42 C43 -51.2(3) . . . . ?
Si3 O10 C42 C44 -169.95(17) . . . . ?
Si3 O10 C42 C45 72.3(3) . . . . ?
Si3 O11 C46 C47 -83.6(3) . . . . ?
Si3 O11 C46 C48 39.2(3) . . . . ?
Si3 O11 C46 C49 157.9(2) . . . . ?
O3 Si1 O4 C14 44.2(2) . . . . ?
O3 Si1 O5 C18 31.5(3) . . . . ?
O3 Si1 C9 C8 30.4(2) . . . . ?
O3 Si1 C9 C10 -146.90(16) . . . . ?
O4 Si1 O5 C18 158.0(2) . . . . ?
O4 Si1 C9 C8 -93.67(19) . . . . ?
O4 Si1 C9 C10 89.02(18) . . . . ?
O5 Si1 O4 C14 -81.9(2) . . . . ?
O5 Si1 C9 C8 155.79(18) . . . . ?
O5 Si1 C9 C10 -21.52(19) . . . . ?
O6 Si2 O7 C28 54.9(2) . . . . ?
O6 Si2 O8 C32 27.4(2) . . . . ?
O6 Si2 C27 C22 36.9(2) . . . . ?
O6 Si2 C27 C26 -143.24(15) . . . . ?
O7 Si2 O6 Ce1 122.6(3) . . . . ?
O7 Si2 O8 C32 155.45(19) . . . . ?
O7 Si2 C27 C22 -87.39(18) . . . . ?
O7 Si2 C27 C26 92.44(17) . . . . ?
O8 Si2 O6 Ce1 -115.0(3) . . . . ?
O8 Si2 O7 C28 -72.1(2) . . . . ?
O8 Si2 C27 C22 162.75(17) . . . . ?
O8 Si2 C27 C26 -17.42(18) . . . . ?
O9 Si3 O10 C42 55.3(2) . . . . ?
O9 Si3 O11 C46 28.5(2) . . . . ?
O9 Si3 C41 C36 31.7(2) . . . . ?
O9 Si3 C41 C40 -142.16(16) . . . . ?
O10 Si3 O9 Ce1 74.5(6) . . . . ?
O10 Si3 O11 C46 155.43(19) . . . . ?
O10 Si3 C41 C36 -93.02(18) . . . . ?
O10 Si3 C41 C40 93.10(17) . . . . ?
O11 Si3 O9 Ce1 -163.7(5) . . . . ?
O11 Si3 O10 C42 -70.35(19) . . . . ?
O11 Si3 C41 C36 155.44(17) . . . . ?
O11 Si3 C41 C40 -18.45(18) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C2 C3 C4 C22 176.56(19) . . . . ?
C2 C8 C9 Si1 -1.4(3) . . . . ?
C2 C8 C9 C10 175.95(19) . . . . ?
C2 C8 C13 C12 -176.4(2) . . . . ?
C3 C2 C7 C6 0.7(3) . . . . ?
C3 C2 C8 C9 -121.7(2) . . . . ?
C3 C2 C8 C13 56.1(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C3 C4 C22 C23 -124.8(2) . . . . ?
C3 C4 C22 C27 55.7(3) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C4 C5 C6 C36 176.53(18) . . . . ?
C4 C22 C23 C24 -178.60(19) . . . . ?
C4 C22 C27 Si2 -1.5(3) . . . . ?
C4 C22 C27 C26 178.62(18) . . . . ?
C5 C4 C22 C23 50.8(3) . . . . ?
C5 C4 C22 C27 -128.7(2) . . . . ?
C5 C6 C7 C2 -0.3(3) . . . . ?
C5 C6 C36 C37 -131.6(2) . . . . ?
C5 C6 C36 C41 47.9(3) . . . . ?
C6 C36 C37 C38 178.74(19) . . . . ?
C6 C36 C41 Si3 7.8(3) . . . . ?
C6 C36 C41 C40 -178.25(18) . . . . ?
C7 C2 C3 C4 -1.1(3) . . . . ?
C7 C2 C8 C9 60.9(3) . . . . ?
C7 C2 C8 C13 -121.3(2) . . . . ?
C7 C6 C36 C37 44.6(3) . . . . ?
C7 C6 C36 C41 -135.8(2) . . . . ?
C8 C2 C3 C4 -178.53(18) . . . . ?
C8 C2 C7 C6 178.16(18) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 Si1 O4 C14 166.61(19) . . . . ?
C9 Si1 O5 C18 -92.5(2) . . . . ?
C9 C8 C13 C12 1.5(3) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C10 C11 C12 C13 -1.2(4) . . . . ?
C11 C12 C13 C8 0.1(4) . . . . ?
C13 C8 C9 Si1 -179.11(17) . . . . ?
C13 C8 C9 C10 -1.8(3) . . . . ?
C22 C4 C5 C6 -176.28(18) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C23 C22 C27 Si2 178.95(15) . . . . ?
C23 C22 C27 C26 -0.9(3) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C27 -0.2(3) . . . . ?
C25 C26 C27 Si2 -179.32(16) . . . . ?
C25 C26 C27 C22 0.5(3) . . . . ?
C27 Si2 O6 Ce1 6.8(3) . . . . ?
C27 Si2 O7 C28 176.7(2) . . . . ?
C27 Si2 O8 C32 -97.5(2) . . . . ?
C27 C22 C23 C24 0.9(3) . . . . ?
C36 C6 C7 C2 -176.64(18) . . . . ?
C36 C37 C38 C39 -0.6(3) . . . . ?
C37 C36 C41 Si3 -172.65(15) . . . . ?
C37 C36 C41 C40 1.3(3) . . . . ?
C37 C38 C39 C40 1.4(3) . . . . ?
C38 C39 C40 C41 -0.9(4) . . . . ?
C39 C40 C41 Si3 174.02(18) . . . . ?
C39 C40 C41 C36 -0.4(3) . . . . ?
C41 Si3 O9 Ce1 -43.9(6) . . . . ?
C41 Si3 O10 C42 177.55(18) . . . . ?
C41 Si3 O11 C46 -94.0(2) . . . . ?
C41 C36 C37 C38 -0.8(3) . . . . ?
K1 O12 C51 C50 63.8(2) . . . . ?
K1 O12 C52 C53 -45.5(3) . . . . ?
K1 O13 C53 C52 -53.8(2) . . . . ?
K1 O13 C54 C55 56.1(3) . . . . ?
K1 O14 C57 C56 57.3(3) . . . . ?
K1 O14 C58 C59 -45.6(4) . . . . ?
K1 O15 C59 C58 -53.3(3) . . . . ?
K1 O15 C60 C61 56.0(3) . . . . ?
K1 O16 C63 C62 59.0(3) . . . . ?
K1 O16 C64 C65 -44.5(3) . . . . ?
K1 O17 C65 C64 -52.1(3) . . . . ?
K1 O17 C66 C67 57.8(3) . . . . ?
K1 N1 C55 C54 41.5(3) . . . . ?
K1 N1 C56 C57 38.1(3) . . . . ?
K1 N1 C62 C63 38.1(3) . . . . ?
K1 N2 C50 C51 36.7(3) . . . . ?
K1 N2 C61 C60 41.5(3) . . . . ?
K1 N2 C67 C66 41.1(3) . . . . ?
O12 C52 C53 O13 67.4(3) . . . . ?
O13 C54 C55 N1 -67.4(3) . . . . ?
O14 C58 C59 O15 66.1(4) . . . . ?
O15 C60 C61 N2 -66.2(4) . . . . ?
O16 C64 C65 O17 65.3(3) . . . . ?
O17 C66 C67 N2 -68.0(4) . . . . ?
N1 C56 C57 O14 -65.0(4) . . . . ?
N1 C62 C63 O16 -65.9(3) . . . . ?
N2 C50 C51 O12 -69.8(3) . . . . ?
C50 N2 C61 C60 160.1(3) . . . . ?
C50 N2 C67 C66 -77.3(3) . . . . ?
C51 O12 C52 C53 -175.0(2) . . . . ?
C52 O12 C51 C50 -165.0(2) . . . . ?
C53 O13 C54 C55 -175.3(2) . . . . ?
C54 O13 C53 C52 175.8(2) . . . . ?
C55 N1 C56 C57 -80.8(3) . . . . ?
C55 N1 C62 C63 157.2(2) . . . . ?
C56 N1 C55 C54 160.4(3) . . . . ?
C56 N1 C62 C63 -81.0(3) . . . . ?
C57 O14 C58 C59 176.2(3) . . . . ?
C58 O14 C57 C56 -164.1(3) . . . . ?
C59 O15 C60 C61 -173.1(3) . . . . ?
C60 O15 C59 C58 173.5(3) . . . . ?
C61 N2 C50 C51 -83.0(3) . . . . ?
C61 N2 C67 C66 161.2(3) . . . . ?
C62 N1 C55 C54 -78.0(3) . . . . ?
C62 N1 C56 C57 157.7(3) . . . . ?
C63 O16 C64 C65 179.9(2) . . . . ?
C64 O16 C63 C62 -165.2(2) . . . . ?
C65 O17 C66 C67 -171.9(3) . . . . ?
C66 O17 C65 C64 176.1(3) . . . . ?
C67 N2 C50 C51 155.3(3) . . . . ?
C67 N2 C61 C60 -77.8(4) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -1.0000 0.0000 -0.0171 0.0309 0.0295
-0.0000 1.0000 -0.0000 0.0171 -0.0309 -0.0295
-1.0000 1.0000 -0.0000 0.0751 -0.0798 0.0553
-2.0000 1.0000 -0.0000 0.1331 -0.1286 0.1402
-1.0000 -1.0000 -1.0000 0.1002 0.0271 0.1018
-1.0000 -1.9999 -0.0000 0.0238 0.0129 0.1439
-0.0000 0.9998 -2.0000 0.1358 0.0592 -0.0548
-1.0000 -1.0001 -2.0000 0.1596 0.0721 0.0891
-0.0000 -0.0001 -1.0000 0.0594 0.0450 -0.0126
1.0000 2.0000 1.0000 -0.0831 -0.0579 -0.1313
1.3968 4.6158 12.7167 -0.7567 -0.6469 -0.0942
0.3176 -0.9779 -13.2216 0.7496 0.6410 -0.1651
-2.9436 -7.7945 -11.4391 0.7162 0.6120 0.3355
-6.3040 -14.0212 -3.2666 0.3194 0.2722 0.9077
-0.0000 -2.0000 -1.0000 0.0251 0.1068 0.0464
2.0077 -13.7675 -9.8368 0.2316 0.9664 0.1119
1.0000 -1.0001 -2.0000 0.0436 0.1698 -0.0806
4.9274 17.6712 1.8685 -0.0940 -0.3893 -0.9163
4.8110 -17.9558 -1.8766 -0.4752 0.8744 0.0982
4.0000 18.9992 -2.0001 0.2121 -0.3015 -0.9257
4.0001 -17.9993 5.0002 -0.8371 0.5265 0.2551
-1.0001 19.9991 -5.0002 0.6973 -0.4417 -0.5688
-1.0000 0.9999 -2.0000 0.1938 0.0103 0.0301
-2.0000 -1.0000 -2.0000 0.2176 0.0232 0.1740
-1.3856 11.4674 -11.0063 0.9301 0.0735 -0.3600
3.3815 -8.2064 11.0470 -0.9924 -0.0786 0.0949
1.0000 -0.9999 2.0000 -0.1938 -0.0103 -0.0301
3.0955 -0.6556 12.2874 -0.9201 -0.3817 -0.0881
5.2284 4.6153 10.1002 -0.8237 -0.3418 -0.4524
3.4154 3.0400 11.9492 -0.8553 -0.4650 -0.2287
2.4424 9.5265 11.2340 -0.6453 -0.6808 -0.3467
-1.9270 0.3248 12.9684 -0.6524 -0.6881 0.3177
-4.6166 14.2621 7.2997 0.0788 -0.9949 0.0629
-6.8305 6.7376 7.4495 0.0694 -0.8774 0.4748
-7.8044 -2.6359 6.1009 0.0454 -0.5746 0.8172
-2.0000 -0.0000 -1.0000 0.1754 -0.0527 0.1571
-2.0000 1.0000 -1.0000 0.1925 -0.0836 0.1276
-1.0000 -0.9999 -0.0000 0.0409 -0.0180 0.1144
-4.8208 13.6054 -7.1920 0.9395 -0.3321 -0.0834
1.0644 18.6929 -6.5816 0.6491 -0.2292 -0.7254
0.3947 -21.1198 3.0266 -0.5643 0.5356 0.6283
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 1238.4 287.1 '7.2 THF'
2 0.500 0.000 0.500 1238.4 287.1 '7.2 THF'
