#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:39:24 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/30/7703020.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_7703020
loop_
_publ_author_name
'Arnold, Polly L.'
'Wang, Kai'
'Gray, Steven J.'
'Moreau, Liane M.'
'Booth, Corwin H.'
'Curcio, Massimiliano'
'Wells, Jordann A. L.'
'Slawin, Alexandra M. Z.'
_publ_section_title
;
 Dicerium letterbox-shaped tetraphenolates: f-block complexes designed for
 two-electron chemistry.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              877
_journal_page_last               884
_journal_paper_doi               10.1039/c9dt03291f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C120 H156 Ce2 K O12, 0.5(C12 H24 K O6), C10 H20 K0.5 O4'
_chemical_formula_sum            'C136 H188 Ce2 K2 O19'
_chemical_formula_weight         2485.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-07-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-18 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                112.342(3)
_cell_angle_beta                 91.967(3)
_cell_angle_gamma                92.513(2)
_cell_formula_units_Z            2
_cell_length_a                   21.7935(6)
_cell_length_b                   23.1848(7)
_cell_length_c                   24.6660(10)
_cell_measurement_reflns_used    21271
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.5470
_cell_measurement_theta_min      3.1630
_cell_volume                     11499.0(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -44.00  -18.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3089   77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -66.00  -34.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3089 -179.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   24.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3089  -99.0000  120.0000 49

#__ type_ start__ end____ width___ exp.time_
  4 omega  -83.00    0.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3089  -57.0000  -30.0000 83

#__ type_ start__ end____ width___ exp.time_
  5 omega  -85.00  -58.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3089  -57.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   52.00   92.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0277  179.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
  7 omega  -10.00   21.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0277   77.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
  8 omega  -50.00    8.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0277  -57.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
  9 omega  -47.00   40.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0277  -38.0000 -180.0000 87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0244290000
_diffrn_orient_matrix_UB_12      0.0208435000
_diffrn_orient_matrix_UB_13      -0.0008302000
_diffrn_orient_matrix_UB_21      0.0036092000
_diffrn_orient_matrix_UB_22      -0.0188448000
_diffrn_orient_matrix_UB_23      -0.0299030000
_diffrn_orient_matrix_UB_31      -0.0213249000
_diffrn_orient_matrix_UB_32      0.0175677000
_diffrn_orient_matrix_UB_33      -0.0086408000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.1527
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            96714
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.935
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.462
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.718
_exptl_crystal_description       block
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.7227
_exptl_crystal_size_mid          0.5537
_exptl_crystal_size_min          0.4425
_refine_diff_density_max         2.982
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1548
_refine_ls_number_reflns         50114
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.1061
_refine_ls_shift/su_max          0.426
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1410P)²+32.5892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2670
_refine_ls_wR_factor_ref         0.3166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26998
_reflns_number_total             50114
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03291f2.cif
_cod_data_source_block           p16002
_cod_depositor_comments
'Adding full bibliography for 7703018--7703028.cif.'
_cod_original_cell_volume        11498.9(7)
_cod_database_code               7703020
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C70 H70 O8 Ce2 K1'
_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.
;
_reflns_odcompleteness_completeness 95.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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. Restrained distances
 C953-O19
 1.45 with sigma of 0.02
 O22-C958 = O18-C951 = O18-C952 = O15_$2-C920_$2 = O15_$2-C921_$2 = O16_$2-
 C922_$2 = O16_$2-C923_$2 = O17_$2-C924_$2
 1.45 with sigma of 0.02
 C959-O22
 1.45 with sigma of 0.02
 C951-C950 = C953-C952 = C958-C957 = C960-C959 = C924_$2-C923_$2 = C922_$2-
 C921_$2
 1.5 with sigma of 0.02
 C955-C954
 1.45 with sigma of 0.02
 O19-C954
 1.46 with sigma of 0.02
 C959-C958
 2.5 with sigma of 0.02
 C955_$1-C950
 2.5 with sigma of 0.02
 C955-C950_$1
 2.5 with sigma of 0.02
 O18-C950
 2.5 with sigma of 0.02
 O21-C955
 2.5 with sigma of 0.02
 C956-C955
 1.48 with sigma of 0.02
 O20-C955
 1.5 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C51, C50, C55
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C958, O22, C959
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O20(0.5) O21(0.5) O22(0.5) C957(0.5) H95A(0.5) H95B(0.5) C958(0.5)
 H95C(0.5) H95D(0.5) C959(0.5) H95E(0.5) H95F(0.5) C960(0.5) H96A(0.5)
 H96B(0.5) O18(0.5) O19(0.5) C950(0.5) H95G(0.5) H95H(0.5) C951(0.5) H95I(0.5)
 H95J(0.5) C952(0.5) H95K(0.5) H95L(0.5) C953(0.5) H95M(0.5) H95N(0.5)
 C955(0.5) H95O(0.5) H95P(0.5) C954(0.5) H95Q(0.5) H95R(0.5) O70(0.5) C956(0.5)
 H95S(0.5) H95T(0.5) C961(0.5) H96C(0.5) H96D(0.5)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C1A(H1A), C8(H8), C8A(H8A)
5.b Secondary CH2 refined with riding coordinates:
 C900(H90A,H90B), C901(H90C,H90D), C902(H90E,H90F), C903(H90G,H90H), C904(H90I,
 H90J), C905(H90K,H90L), C906(H90M,H90N), C907(H90O,H90P), C908(H90Q,H90R),
 C909(H90S,H90T), C910(H91A,H91B), C911(H91C,H91D), C912(H91E,H91F), C913(H91G,
 H91H), C914(H91I,H91J), C915(H91K,H91L), C957(H95A,H95B), C958(H95C,H95D),
 C959(H95E,H95F), C960(H96A,H96B), C950(H95G,H95H), C951(H95I,H95J), C952(H95K,
 H95L), C953(H95M,H95N), C916(H91M,H91N), C917(H91O,H91P), C918(H91Q,H91R),
 C919(H91S,H91T), C920(H92A,H92B), C921(H92C,H92D), C922(H92E,H92F), C923(H92G,
 H92H), C924(H92I,H92J), C925(H92K,H92L), C955(H95O,H95P), C954(H95Q,H95R),
 C956(H95S,H95T), C961(H96C,H96D)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C4(H4), C4A(H4A), C6(H6), C6A(H6A), C7(H7), C7A(H7A),
 C13(H13), C15(H15), C23(H23), C25(H25), C33(H33), C35(H35), C43(H43), C45(H45),
  C53(H53), C55(H55), C63(H63), C65(H65), C73(H73), C75(H75), C82(H82), C84(H84)
5.d Idealised Me refined as rotating group:
 C121(H12A,H12B,H12C), C122(H12D,H12E,H12F), C123(H12G,H12H,H12I), C140(H14A,
 H14B,H14C), C221(H22A,H22B,H22C), C222(H22D,H22E,H22F), C223(H22G,H22H,H22I),
 C240(H24A,H24B,H24C), C321(H32A,H32B,H32C), C322(H32D,H32E,H32F), C323(H32G,
 H32H,H32I), C340(H34A,H34B,H34C), C421(H42A,H42B,H42C), C422(H42D,H42E,H42F),
 C423(H42G,H42H,H42I), C440(H44A,H44B,H44C), C521(H52A,H52B,H52C), C522(H52D,
 H52E,H52F), C523(H52G,H52H,H52I), C540(H54A,H54B,H54C), C621(H62A,H62B,H62C),
 C622(H62D,H62E,H62F), C623(H62G,H62H,H62I), C640(H64A,H64B,H64C), C721(H72A,
 H72B,H72C), C722(H72D,H72E,H72F), C723(H72G,H72H,H72I), C740(H74A,H74B,H74C),
 C821(H82A,H82B,H82C), C822(H82D,H82E,H82F), C823(H82G,H82H,H82I), C840(H84A,
 H84B,H84C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.91049(2) 0.81926(2) 0.31395(2) 0.04544(15) Uani 1 1 d . . . . .
K1 K 0.71098(6) 0.78161(7) 0.39745(7) 0.0363(4) Uani 1 1 d . . . . .
O1 O 0.59723(19) 0.76174(18) 0.4513(2) 0.0330(11) Uani 1 1 d . . . . .
C1 C 0.7797(3) 0.7267(5) 0.2205(4) 0.054(2) Uani 1 1 d . . . . .
H1 H 0.803514 0.755357 0.255546 0.064 Uiso 1 1 calc R . . . .
C1A C 0.8783(2) 0.7854(3) 0.4411(3) 0.0228(13) Uani 1 1 d . . . . .
H1A H 0.879647 0.772536 0.398453 0.027 Uiso 1 1 calc R . . . .
C2 C 0.7142(3) 0.7201(4) 0.2407(3) 0.047(2) Uani 1 1 d . . . . .
Ce2 Ce 0.51913(2) 0.69165(2) 0.45849(2) 0.03360(12) Uani 1 1 d . . . . .
O2 O 0.45269(18) 0.69296(17) 0.3838(2) 0.0268(10) Uani 1 1 d . . . . .
C2A C 0.8302(3) 0.7415(3) 0.4519(3) 0.0244(12) Uani 1 1 d . U . . .
C3 C 0.6755(3) 0.7686(4) 0.2463(3) 0.045(2) Uani 1 1 d . . . . .
H3 H 0.686438 0.798614 0.231336 0.054 Uiso 1 1 calc R . . . .
O3 O 0.8578(3) 0.8318(3) 0.2358(3) 0.0604(17) Uani 1 1 d . . . . .
C3A C 0.8060(3) 0.6893(3) 0.4048(3) 0.0274(13) Uani 1 1 d . U . . .
H3A H 0.823375 0.678930 0.368689 0.033 Uiso 1 1 calc R . . . .
O4 O 0.8925(2) 0.7149(3) 0.2730(2) 0.0476(13) Uani 1 1 d . . . . .
C4 C 0.6208(3) 0.7717(4) 0.2743(3) 0.0383(17) Uani 1 1 d . . . . .
H4 H 0.595120 0.803648 0.277294 0.046 Uiso 1 1 calc R . . . .
C4A C 0.7556(3) 0.6513(3) 0.4100(3) 0.0290(13) Uani 1 1 d . U . . .
H4A H 0.739451 0.617504 0.377328 0.035 Uiso 1 1 calc R . . . .
O5 O 0.82101(19) 0.8399(2) 0.3675(2) 0.0342(11) Uani 1 1 d . . . . .
C5 C 0.6034(3) 0.7276(3) 0.2982(3) 0.0325(15) Uani 1 1 d . . . . .
C5A C 0.7305(3) 0.6650(3) 0.4644(3) 0.0255(13) Uani 1 1 d . U . . .
C6 C 0.6406(3) 0.6791(4) 0.2897(3) 0.0396(17) Uani 1 1 d . . . . .
H6 H 0.628934 0.647870 0.303018 0.048 Uiso 1 1 calc R . . . .
O6 O 0.97579(18) 0.81226(19) 0.3859(2) 0.0272(10) Uani 1 1 d . . . . .
C6A C 0.7562(3) 0.7147(3) 0.5118(3) 0.0295(14) Uani 1 1 d . U . . .
H6A H 0.740694 0.723466 0.548633 0.035 Uiso 1 1 calc R . . . .
O7 O 0.57256(19) 0.68817(17) 0.53901(18) 0.0235(9) Uani 1 1 d . . . . .
C7 C 0.6958(3) 0.6754(3) 0.2615(3) 0.0347(16) Uani 1 1 d . . . . .
H7 H 0.720361 0.642206 0.256748 0.042 Uiso 1 1 calc R . . . .
C7A C 0.8052(2) 0.7523(3) 0.5057(3) 0.0225(12) Uani 1 1 d . U . . .
H7A H 0.821636 0.785637 0.538668 0.027 Uiso 1 1 calc R . . . .
O8 O 0.55948(19) 0.60398(19) 0.3997(2) 0.0301(10) Uani 1 1 d . . . . .
C8 C 0.5485(3) 0.7342(3) 0.3362(3) 0.0260(13) Uani 1 1 d . . . . .
H8 H 0.552893 0.705351 0.356462 0.031 Uiso 1 1 calc R . . . .
C8A C 0.6691(2) 0.6314(3) 0.4692(3) 0.0221(13) Uani 1 1 d . . . . .
H8A H 0.637417 0.657659 0.463599 0.027 Uiso 1 1 calc R . . . .
O9 O 0.4490(2) 0.7812(3) 0.5142(2) 0.0482(13) Uani 1 1 d . . . . .
O10 O 0.4415(2) 0.6194(2) 0.4852(3) 0.0495(15) Uani 1 1 d . . . . .
C10 C 0.7809(4) 0.7583(5) 0.1766(4) 0.064(3) Uani 1 1 d . . . . .
O11 O 0.9554(3) 0.9359(3) 0.3596(3) 0.0573(15) Uani 1 1 d . . . . .
C11 C 0.8222(4) 0.8135(5) 0.1887(4) 0.065(3) Uani 1 1 d . . . . .
O12 O 0.9968(3) 0.8019(4) 0.2409(3) 0.076(2) Uani 1 1 d . . . . .
C12 C 0.8198(5) 0.8434(7) 0.1484(5) 0.090(4) Uani 1 1 d . . . . .
C13 C 0.7819(6) 0.8177(9) 0.0990(6) 0.131(7) Uani 1 1 d . . . . .
H13 H 0.783033 0.836000 0.071385 0.158 Uiso 1 1 calc R . . . .
C14 C 0.7423(6) 0.7664(10) 0.0877(6) 0.137(7) Uani 1 1 d . . . . .
C15 C 0.7438(5) 0.7364(7) 0.1272(4) 0.097(4) Uani 1 1 d . . . . .
H15 H 0.718686 0.700344 0.119231 0.117 Uiso 1 1 calc R . . . .
C20 C 0.8122(3) 0.6655(5) 0.2008(3) 0.057(3) Uani 1 1 d . . . . .
C21 C 0.8684(3) 0.6624(4) 0.2304(3) 0.0438(19) Uani 1 1 d . . . . .
C22 C 0.8962(3) 0.6057(5) 0.2149(4) 0.056(2) Uani 1 1 d . . . . .
C23 C 0.8711(5) 0.5556(5) 0.1674(5) 0.082(3) Uani 1 1 d . . . . .
H23 H 0.891256 0.518596 0.155041 0.098 Uiso 1 1 calc R . . . .
C24 C 0.8164(5) 0.5578(6) 0.1367(5) 0.080(3) Uani 1 1 d . . . . .
C25 C 0.7879(4) 0.6122(6) 0.1560(5) 0.085(4) Uani 1 1 d . . . . .
H25 H 0.750052 0.613672 0.138018 0.102 Uiso 1 1 calc R . . . .
C30 C 0.4843(3) 0.7197(3) 0.3048(4) 0.0385(17) Uani 1 1 d . . . . .
C31 C 0.4374(3) 0.6973(3) 0.3339(3) 0.0271(14) Uani 1 1 d . . . . .
C32 C 0.3784(3) 0.6827(4) 0.3067(4) 0.047(2) Uani 1 1 d . . . . .
C33 C 0.3684(4) 0.6891(5) 0.2544(4) 0.056(2) Uani 1 1 d . . . . .
H33 H 0.328744 0.679543 0.236974 0.067 Uiso 1 1 calc R . . . .
C34 C 0.4128(4) 0.7087(6) 0.2252(5) 0.074(3) Uani 1 1 d . . . . .
C35 C 0.4704(4) 0.7229(5) 0.2528(4) 0.057(2) Uani 1 1 d . . . . .
H35 H 0.501690 0.735414 0.234168 0.069 Uiso 1 1 calc R . . . .
C40 C 0.5516(3) 0.8013(3) 0.3840(3) 0.0339(16) Uani 1 1 d . . . . .
C41 C 0.5808(3) 0.8107(3) 0.4382(3) 0.0225(13) Uani 1 1 d . . . . .
C42 C 0.5938(3) 0.8739(3) 0.4810(3) 0.0314(15) Uani 1 1 d . . . . .
C43 C 0.5731(3) 0.9224(3) 0.4659(3) 0.0363(16) Uani 1 1 d . . . . .
H43 H 0.580335 0.963187 0.493045 0.044 Uiso 1 1 calc R . . . .
C44 C 0.5428(3) 0.9130(3) 0.4133(4) 0.046(2) Uani 1 1 d . . . . .
C45 C 0.5306(3) 0.8522(4) 0.3728(4) 0.0418(18) Uani 1 1 d . . . . .
H45 H 0.508214 0.845174 0.337812 0.050 Uiso 1 1 calc R . . . .
C50 C 0.8548(2) 0.8526(3) 0.4653(3) 0.0270(13) Uani 1 1 d . U . . .
C51 C 0.8246(2) 0.8749(3) 0.4265(3) 0.0233(13) Uani 1 1 d . U . . .
C52 C 0.7965(3) 0.9338(3) 0.4487(4) 0.0346(17) Uani 1 1 d . . . . .
C53 C 0.8028(3) 0.9671(3) 0.5087(4) 0.0382(18) Uani 1 1 d . . . . .
H53 H 0.784772 1.005183 0.524051 0.046 Uiso 1 1 calc R . . . .
C54 C 0.8351(3) 0.9465(3) 0.5481(3) 0.0398(17) Uani 1 1 d . . . . .
C55 C 0.8608(3) 0.8893(3) 0.5235(3) 0.0289(14) Uani 1 1 d . U . . .
H55 H 0.883369 0.875151 0.548141 0.035 Uiso 1 1 calc R . . . .
C60 C 0.9436(2) 0.7867(3) 0.4646(3) 0.0246(14) Uani 1 1 d . . . . .
C61 C 0.9918(3) 0.8011(3) 0.4325(3) 0.0305(15) Uani 1 1 d . . . . .
C62 C 1.0533(3) 0.8010(4) 0.4541(4) 0.0425(18) Uani 1 1 d . . . . .
C63 C 1.0643(3) 0.7906(4) 0.5060(4) 0.050(2) Uani 1 1 d . . . . .
H63 H 1.104601 0.792397 0.520636 0.060 Uiso 1 1 calc R . . . .
C64 C 1.0163(3) 0.7777(4) 0.5358(4) 0.046(2) Uani 1 1 d . . . . .
C65 C 0.9573(3) 0.7747(3) 0.5143(3) 0.0371(17) Uani 1 1 d . . . . .
H65 H 0.925407 0.764340 0.533626 0.045 Uiso 1 1 calc R . . . .
C70 C 0.6618(3) 0.6344(3) 0.5324(3) 0.0253(14) Uani 1 1 d . . . . .
C71 C 0.6122(3) 0.6645(3) 0.5650(3) 0.0326(16) Uani 1 1 d . . . . .
C72 C 0.6084(3) 0.6684(3) 0.6235(3) 0.0317(15) Uani 1 1 d . . . . .
C73 C 0.6521(4) 0.6360(4) 0.6424(4) 0.060(3) Uani 1 1 d . . . . .
H73 H 0.647868 0.635333 0.679526 0.072 Uiso 1 1 calc R . . . .
C74 C 0.6983(4) 0.6065(4) 0.6131(4) 0.048(2) Uani 1 1 d . . . . .
C75 C 0.7033(3) 0.6067(3) 0.5570(3) 0.0368(17) Uani 1 1 d . . . . .
H75 H 0.735985 0.587506 0.535204 0.044 Uiso 1 1 calc R . . . .
C80 C 0.5984(3) 0.5576(3) 0.3871(3) 0.0275(14) Uani 1 1 d . . . . .
C81 C 0.5854(3) 0.4996(3) 0.3407(3) 0.0340(15) Uani 1 1 d . . . . .
C82 C 0.6245(3) 0.4522(3) 0.3348(3) 0.0393(17) Uani 1 1 d . . . . .
H82 H 0.613736 0.412532 0.306712 0.047 Uiso 1 1 calc R . . . .
C83 C 0.6796(3) 0.4612(3) 0.3693(4) 0.045(2) Uani 1 1 d . . . . .
C84 C 0.6939(3) 0.5207(3) 0.4122(4) 0.0375(18) Uani 1 1 d . . . . .
H84 H 0.730832 0.528567 0.434487 0.045 Uiso 1 1 calc R . . . .
C85 C 0.6536(3) 0.5689(3) 0.4223(3) 0.0273(14) Uani 1 1 d . . . . .
C120 C 0.8601(7) 0.9040(9) 0.1607(6) 0.124(6) Uani 1 1 d . . . . .
C121 C 0.8495(9) 0.9289(10) 0.1085(8) 0.195(10) Uani 1 1 d . . . . .
H12A H 0.883552 0.918811 0.083497 0.292 Uiso 1 1 calc GR . . . .
H12B H 0.846647 0.973428 0.124964 0.292 Uiso 1 1 calc GR . . . .
H12C H 0.812182 0.909435 0.086010 0.292 Uiso 1 1 calc GR . . . .
C122 C 0.9283(6) 0.8961(6) 0.1669(6) 0.101(4) Uani 1 1 d . . . . .
H12D H 0.935771 0.879852 0.196797 0.151 Uiso 1 1 calc GR . . . .
H12E H 0.950528 0.935807 0.177475 0.151 Uiso 1 1 calc GR . . . .
H12F H 0.941686 0.867523 0.130199 0.151 Uiso 1 1 calc GR . . . .
C123 C 0.8450(7) 0.9561(7) 0.2218(6) 0.124(6) Uani 1 1 d . . . . .
H12G H 0.870656 0.993271 0.229063 0.186 Uiso 1 1 calc GR . . . .
H12H H 0.852699 0.941163 0.252610 0.186 Uiso 1 1 calc GR . . . .
H12I H 0.802580 0.965265 0.220618 0.186 Uiso 1 1 calc GR . . . .
C140 C 0.6999(9) 0.7453(14) 0.0308(8) 0.255(15) Uani 1 1 d . . . . .
H14A H 0.672350 0.711099 0.029094 0.382 Uiso 1 1 calc GR . . . .
H14B H 0.724564 0.732191 -0.002791 0.382 Uiso 1 1 calc GR . . . .
H14C H 0.676575 0.779521 0.030993 0.382 Uiso 1 1 calc GR . . . .
C220 C 0.9551(4) 0.5988(5) 0.2484(5) 0.068(3) Uani 1 1 d . . . . .
C221 C 0.9706(5) 0.5300(5) 0.2305(5) 0.086(3) Uani 1 1 d . . . . .
H22A H 0.934208 0.505259 0.230959 0.128 Uiso 1 1 calc GR . . . .
H22B H 1.001538 0.526823 0.257743 0.128 Uiso 1 1 calc GR . . . .
H22C H 0.985610 0.514930 0.191753 0.128 Uiso 1 1 calc GR . . . .
C222 C 1.0102(4) 0.6380(5) 0.2388(5) 0.073(3) Uani 1 1 d . . . . .
H22D H 1.018217 0.622684 0.197888 0.109 Uiso 1 1 calc GR . . . .
H22E H 1.046002 0.634543 0.260953 0.109 Uiso 1 1 calc GR . . . .
H22F H 1.000516 0.680994 0.251766 0.109 Uiso 1 1 calc GR . . . .
C223 C 0.9454(5) 0.6233(5) 0.3154(4) 0.069(3) Uani 1 1 d . . . . .
H22G H 0.933863 0.665763 0.328649 0.103 Uiso 1 1 calc GR . . . .
H22H H 0.982996 0.621484 0.335986 0.103 Uiso 1 1 calc GR . . . .
H22I H 0.913503 0.597857 0.322779 0.103 Uiso 1 1 calc GR . . . .
C240 C 0.7903(6) 0.4989(8) 0.0837(7) 0.165(9) Uani 1 1 d . . . . .
H24A H 0.814758 0.464275 0.080179 0.247 Uiso 1 1 calc GR . . . .
H24B H 0.791587 0.506977 0.048376 0.247 Uiso 1 1 calc GR . . . .
H24C H 0.748589 0.489009 0.089915 0.247 Uiso 1 1 calc GR . . . .
C320 C 0.3242(3) 0.6575(4) 0.3340(4) 0.054(2) Uani 1 1 d . . . . .
C321 C 0.3422(4) 0.5955(4) 0.3377(5) 0.071(3) Uani 1 1 d . . . . .
H32A H 0.348274 0.565718 0.298963 0.107 Uiso 1 1 calc GR . . . .
H32B H 0.309926 0.579602 0.354691 0.107 Uiso 1 1 calc GR . . . .
H32C H 0.379566 0.602539 0.361648 0.107 Uiso 1 1 calc GR . . . .
C322 C 0.3165(3) 0.7043(4) 0.3941(4) 0.054(2) Uani 1 1 d . . . . .
H32D H 0.353743 0.709339 0.417845 0.081 Uiso 1 1 calc GR . . . .
H32E H 0.283191 0.690076 0.411288 0.081 Uiso 1 1 calc GR . . . .
H32F H 0.307637 0.743566 0.391972 0.081 Uiso 1 1 calc GR . . . .
C323 C 0.2640(4) 0.6439(5) 0.2974(5) 0.077(3) Uani 1 1 d . . . . .
H32G H 0.249033 0.682359 0.297602 0.115 Uiso 1 1 calc GR . . . .
H32H H 0.234273 0.624128 0.313602 0.115 Uiso 1 1 calc GR . . . .
H32I H 0.270557 0.616737 0.257782 0.115 Uiso 1 1 calc GR . . . .
C340 C 0.3965(5) 0.7129(7) 0.1654(5) 0.108(5) Uani 1 1 d . . . . .
H34A H 0.433663 0.714771 0.146070 0.162 Uiso 1 1 calc GR . . . .
H34B H 0.374830 0.749824 0.171537 0.162 Uiso 1 1 calc GR . . . .
H34C H 0.371070 0.676728 0.141329 0.162 Uiso 1 1 calc GR . . . .
C420 C 0.6267(3) 0.8890(3) 0.5409(3) 0.0331(15) Uani 1 1 d . . . . .
C421 C 0.5836(4) 0.8657(5) 0.5774(4) 0.063(3) Uani 1 1 d . . . . .
H42A H 0.547641 0.889486 0.585056 0.094 Uiso 1 1 calc GR . . . .
H42B H 0.604610 0.870858 0.613984 0.094 Uiso 1 1 calc GR . . . .
H42C H 0.571626 0.822355 0.556104 0.094 Uiso 1 1 calc GR . . . .
C422 C 0.6433(4) 0.9587(4) 0.5750(4) 0.050(2) Uani 1 1 d . . . . .
H42D H 0.666945 0.974935 0.551234 0.076 Uiso 1 1 calc GR . . . .
H42E H 0.666977 0.964392 0.610359 0.076 Uiso 1 1 calc GR . . . .
H42F H 0.606256 0.980572 0.584741 0.076 Uiso 1 1 calc GR . . . .
C423 C 0.6865(3) 0.8540(3) 0.5335(4) 0.048(2) Uani 1 1 d . . . . .
H42G H 0.676508 0.809779 0.517520 0.072 Uiso 1 1 calc GR . . . .
H42H H 0.708170 0.865695 0.571044 0.072 Uiso 1 1 calc GR . . . .
H42I H 0.712006 0.864800 0.507382 0.072 Uiso 1 1 calc GR . . . .
C440 C 0.5251(5) 0.9670(4) 0.3966(5) 0.076(3) Uani 1 1 d . . . . .
H44A H 0.530517 1.005367 0.430444 0.114 Uiso 1 1 calc GR . . . .
H44B H 0.482852 0.960468 0.382193 0.114 Uiso 1 1 calc GR . . . .
H44C H 0.550804 0.969339 0.366530 0.114 Uiso 1 1 calc GR . . . .
C520 C 0.7591(3) 0.9579(3) 0.4087(4) 0.0380(17) Uani 1 1 d . . . . .
C521 C 0.7082(3) 0.9100(4) 0.3721(4) 0.051(2) Uani 1 1 d . . . . .
H52A H 0.725546 0.870549 0.351951 0.076 Uiso 1 1 calc GR . . . .
H52B H 0.689617 0.924122 0.343896 0.076 Uiso 1 1 calc GR . . . .
H52C H 0.677644 0.905100 0.397363 0.076 Uiso 1 1 calc GR . . . .
C522 C 0.7290(4) 1.0180(4) 0.4445(4) 0.053(2) Uani 1 1 d . . . . .
H52D H 0.698589 1.009176 0.467929 0.079 Uiso 1 1 calc GR . . . .
H52E H 0.709809 1.034551 0.418333 0.079 Uiso 1 1 calc GR . . . .
H52F H 0.759807 1.048067 0.469578 0.079 Uiso 1 1 calc GR . . . .
C523 C 0.8035(4) 0.9737(4) 0.3678(5) 0.061(3) Uani 1 1 d . . . . .
H52G H 0.831599 1.008081 0.390877 0.092 Uiso 1 1 calc GR . . . .
H52H H 0.780192 0.985004 0.339983 0.092 Uiso 1 1 calc GR . . . .
H52I H 0.826116 0.937961 0.347327 0.092 Uiso 1 1 calc GR . . . .
C540 C 0.8383(4) 0.9829(4) 0.6132(4) 0.061(2) Uani 1 1 d . . . . .
H54A H 0.801322 0.973832 0.629378 0.091 Uiso 1 1 calc GR . . . .
H54B H 0.842430 1.026772 0.621098 0.091 Uiso 1 1 calc GR . . . .
H54C H 0.873104 0.971340 0.630901 0.091 Uiso 1 1 calc GR . . . .
C620 C 1.1064(3) 0.8109(4) 0.4177(4) 0.049(2) Uani 1 1 d . . . . .
C621 C 1.1047(3) 0.8766(4) 0.4140(5) 0.061(3) Uani 1 1 d . . . . .
H62A H 1.065624 0.880185 0.396748 0.092 Uiso 1 1 calc GR . . . .
H62B H 1.136904 0.881488 0.390146 0.092 Uiso 1 1 calc GR . . . .
H62C H 1.110608 0.908486 0.452681 0.092 Uiso 1 1 calc GR . . . .
C622 C 1.1712(3) 0.8118(4) 0.4539(6) 0.084(4) Uani 1 1 d . . . . .
H62D H 1.193636 0.776499 0.431610 0.126 Uiso 1 1 calc GR . . . .
H62E H 1.162605 0.809747 0.491083 0.126 Uiso 1 1 calc GR . . . .
H62F H 1.195430 0.849637 0.460284 0.126 Uiso 1 1 calc GR . . . .
C623 C 1.1037(3) 0.7595(4) 0.3561(4) 0.055(2) Uani 1 1 d . . . . .
H62G H 1.105078 0.719492 0.359162 0.082 Uiso 1 1 calc GR . . . .
H62H H 1.138202 0.765799 0.335385 0.082 Uiso 1 1 calc GR . . . .
H62I H 1.066219 0.760972 0.335266 0.082 Uiso 1 1 calc GR . . . .
C640 C 1.0303(4) 0.7678(6) 0.5924(4) 0.076(3) Uani 1 1 d . . . . .
H64A H 0.992711 0.766947 0.611419 0.114 Uiso 1 1 calc GR . . . .
H64B H 1.057743 0.801343 0.618009 0.114 Uiso 1 1 calc GR . . . .
H64C H 1.049173 0.728840 0.583617 0.114 Uiso 1 1 calc GR . . . .
C720 C 0.5593(4) 0.7084(4) 0.6632(3) 0.051(2) Uani 1 1 d . . . . .
C721 C 0.5682(6) 0.7760(5) 0.6694(5) 0.083(3) Uani 1 1 d . . . . .
H72A H 0.609304 0.791761 0.684683 0.124 Uiso 1 1 calc GR . . . .
H72B H 0.539312 0.800552 0.695848 0.124 Uiso 1 1 calc GR . . . .
H72C H 0.561547 0.778504 0.631722 0.124 Uiso 1 1 calc GR . . . .
C722 C 0.4946(4) 0.6826(4) 0.6412(4) 0.056(2) Uani 1 1 d . . . . .
H72D H 0.484538 0.688929 0.605767 0.083 Uiso 1 1 calc GR . . . .
H72E H 0.466500 0.703689 0.670459 0.083 Uiso 1 1 calc GR . . . .
H72F H 0.491396 0.638705 0.633456 0.083 Uiso 1 1 calc GR . . . .
C723 C 0.5660(5) 0.7119(5) 0.7261(4) 0.075(3) Uani 1 1 d . . . . .
H72G H 0.570981 0.670789 0.725746 0.113 Uiso 1 1 calc GR . . . .
H72H H 0.529790 0.728201 0.746246 0.113 Uiso 1 1 calc GR . . . .
H72I H 0.601302 0.738762 0.745947 0.113 Uiso 1 1 calc GR . . . .
C740 C 0.7424(5) 0.5742(6) 0.6402(5) 0.088(4) Uani 1 1 d . . . . .
H74A H 0.719261 0.550064 0.657448 0.132 Uiso 1 1 calc GR . . . .
H74B H 0.768992 0.605139 0.669852 0.132 Uiso 1 1 calc GR . . . .
H74C H 0.766616 0.547212 0.610200 0.132 Uiso 1 1 calc GR . . . .
C820 C 0.5282(3) 0.4872(4) 0.2987(4) 0.0458(19) Uani 1 1 d . . . . .
C821 C 0.5271(4) 0.4241(4) 0.2473(4) 0.063(2) Uani 1 1 d . . . . .
H82A H 0.557430 0.425723 0.220517 0.094 Uiso 1 1 calc GR . . . .
H82B H 0.487130 0.414766 0.227430 0.094 Uiso 1 1 calc GR . . . .
H82C H 0.536158 0.392218 0.261803 0.094 Uiso 1 1 calc GR . . . .
C822 C 0.4690(3) 0.4875(3) 0.3318(3) 0.0412(18) Uani 1 1 d . . . . .
H82D H 0.471533 0.458422 0.350841 0.062 Uiso 1 1 calc GR . . . .
H82E H 0.433917 0.475654 0.304375 0.062 Uiso 1 1 calc GR . . . .
H82F H 0.464798 0.528688 0.360658 0.062 Uiso 1 1 calc GR . . . .
C823 C 0.5259(4) 0.5375(4) 0.2726(4) 0.059(2) Uani 1 1 d . . . . .
H82G H 0.522495 0.577562 0.303517 0.089 Uiso 1 1 calc GR . . . .
H82H H 0.490968 0.528288 0.245256 0.089 Uiso 1 1 calc GR . . . .
H82I H 0.562860 0.538138 0.252657 0.089 Uiso 1 1 calc GR . . . .
C840 C 0.7218(4) 0.4086(4) 0.3610(5) 0.077(3) Uani 1 1 d . . . . .
H84A H 0.756144 0.413262 0.339301 0.115 Uiso 1 1 calc GR . . . .
H84B H 0.699602 0.369282 0.339748 0.115 Uiso 1 1 calc GR . . . .
H84C H 0.736437 0.410011 0.398653 0.115 Uiso 1 1 calc GR . . . .
C900 C 0.4229(5) 0.7989(4) 0.5718(5) 0.078(3) Uani 1 1 d . . . . .
H90A H 0.391910 0.767612 0.571918 0.094 Uiso 1 1 calc R . . . .
H90B H 0.454615 0.804286 0.602180 0.094 Uiso 1 1 calc R . . . .
C901 C 0.3957(7) 0.8576(6) 0.5807(7) 0.120(5) Uani 1 1 d . . . . .
H90C H 0.424995 0.892255 0.602056 0.143 Uiso 1 1 calc R . . . .
H90D H 0.359568 0.861470 0.603351 0.143 Uiso 1 1 calc R . . . .
C902 C 0.3778(5) 0.8587(5) 0.5199(5) 0.075(3) Uani 1 1 d . . . . .
H90E H 0.338230 0.836832 0.504101 0.090 Uiso 1 1 calc R . . . .
H90F H 0.377721 0.900947 0.520875 0.090 Uiso 1 1 calc R . . . .
C903 C 0.4300(3) 0.8241(4) 0.4869(4) 0.0450(19) Uani 1 1 d . . . . .
H90G H 0.416885 0.801015 0.446027 0.054 Uiso 1 1 calc R . . . .
H90H H 0.464031 0.853279 0.488656 0.054 Uiso 1 1 calc R . . . .
C904 C 0.4670(3) 0.5651(3) 0.4935(4) 0.047(2) Uani 1 1 d . . . . .
H90I H 0.492688 0.578491 0.529524 0.056 Uiso 1 1 calc R . . . .
H90J H 0.491473 0.542333 0.460856 0.056 Uiso 1 1 calc R . . . .
C905 C 0.4126(3) 0.5253(4) 0.4963(5) 0.062(3) Uani 1 1 d . . . . .
H90K H 0.410874 0.523934 0.535056 0.074 Uiso 1 1 calc R . . . .
H90L H 0.414086 0.483076 0.467538 0.074 Uiso 1 1 calc R . . . .
C906 C 0.3571(4) 0.5568(5) 0.4828(6) 0.077(3) Uani 1 1 d . . . . .
H90M H 0.344701 0.538461 0.441354 0.092 Uiso 1 1 calc R . . . .
H90N H 0.322566 0.552810 0.505201 0.092 Uiso 1 1 calc R . . . .
C907 C 0.3785(3) 0.6220(4) 0.5002(4) 0.054(2) Uani 1 1 d . . . . .
H90O H 0.354955 0.641987 0.478938 0.065 Uiso 1 1 calc R . . . .
H90P H 0.375197 0.644672 0.541972 0.065 Uiso 1 1 calc R . . . .
C908 C 0.9611(4) 0.9684(4) 0.4204(4) 0.057(2) Uani 1 1 d . . . . .
H90Q H 0.988653 0.947603 0.437849 0.068 Uiso 1 1 calc R . . . .
H90R H 0.921300 0.969029 0.436938 0.068 Uiso 1 1 calc R . . . .
C909 C 0.9848(7) 1.0302(7) 0.4330(6) 0.117(5) Uani 1 1 d . . . . .
H90S H 1.027963 1.035021 0.445658 0.141 Uiso 1 1 calc R . . . .
H90T H 0.962472 1.059789 0.463681 0.141 Uiso 1 1 calc R . . . .
C910 C 0.9763(6) 1.0405(5) 0.3768(7) 0.101(4) Uani 1 1 d . . . . .
H91A H 0.937113 1.057788 0.374237 0.121 Uiso 1 1 calc R . . . .
H91B H 1.009161 1.068122 0.373004 0.121 Uiso 1 1 calc R . . . .
C911 C 0.9785(6) 0.9765(5) 0.3316(5) 0.092(4) Uani 1 1 d . . . . .
H91C H 0.952882 0.971427 0.296978 0.110 Uiso 1 1 calc R . . . .
H91D H 1.020340 0.967605 0.320248 0.110 Uiso 1 1 calc R . . . .
C912 C 0.9817(6) 0.7569(7) 0.1814(6) 0.103(4) Uani 1 1 d . . . . .
H91E H 0.947541 0.770228 0.163589 0.123 Uiso 1 1 calc R . . . .
H91F H 0.970396 0.716107 0.181622 0.123 Uiso 1 1 calc R . . . .
C913 C 1.0381(9) 0.7546(15) 0.1482(10) 0.210(13) Uani 1 1 d . . . . .
H91G H 1.049935 0.712014 0.129034 0.252 Uiso 1 1 calc R . . . .
H91H H 1.031956 0.772608 0.118942 0.252 Uiso 1 1 calc R . . . .
C914 C 1.0839(14) 0.792(2) 0.1934(16) 0.39(3) Uani 1 1 d . . . . .
H91I H 1.111976 0.763641 0.200521 0.464 Uiso 1 1 calc R . . . .
H91J H 1.107419 0.818538 0.178718 0.464 Uiso 1 1 calc R . . . .
C915 C 1.0605(6) 0.8291(8) 0.2475(8) 0.136(6) Uani 1 1 d . . . . .
H91K H 1.061360 0.872691 0.252381 0.163 Uiso 1 1 calc R . . . .
H91L H 1.083224 0.825409 0.280370 0.163 Uiso 1 1 calc R . . . .
K3 K 0.500000 0.500000 0.000000 0.1061(14) Uani 1 2 d S T P . .
O20 O 0.3959(13) 0.4258(13) -0.0628(12) 0.128(8) Uani 0.5 1 d D . . A 1
O21 O 0.5057(10) 0.4241(16) -0.1133(9) 0.194(15) Uani 0.5 1 d D . . A 1
O22 O 0.5989(5) 0.5127(11) -0.0608(5) 0.145(9) Uani 0.5 1 d D U . A 1
C957 C 0.5420(14) 0.4336(15) -0.1449(11) 0.31(5) Uani 0.5 1 d D . . A 1
H95A H 0.524988 0.462152 -0.160825 0.369 Uiso 0.5 1 calc R . . A 1
H95B H 0.546951 0.394489 -0.177583 0.369 Uiso 0.5 1 calc R . . A 1
C958 C 0.6041(11) 0.4599(12) -0.1165(9) 0.120(10) Uani 0.5 1 d D U . A 1
H95C H 0.626025 0.427718 -0.109474 0.144 Uiso 0.5 1 calc R . . A 1
H95D H 0.627465 0.473625 -0.142651 0.144 Uiso 0.5 1 calc R . . A 1
C959 C 0.6576(8) 0.5360(12) -0.0265(9) 0.105(9) Uani 0.5 1 d D U . A 1
H95E H 0.687394 0.548214 -0.049092 0.126 Uiso 0.5 1 calc R . . A 1
H95F H 0.674451 0.504375 -0.014508 0.126 Uiso 0.5 1 calc R . . A 1
C960 C 0.6419(13) 0.5908(11) 0.0253(11) 0.105(9) Uani 0.5 1 d D . . A 1
H96A H 0.679586 0.612275 0.047073 0.126 Uiso 0.5 1 calc R . . A 1
H96B H 0.621041 0.619500 0.011998 0.126 Uiso 0.5 1 calc R . . A 1
O18 O 0.4788(9) 0.6168(10) -0.0113(10) 0.141(9) Uani 0.5 1 d D . . A 2
O19 O 0.4353(9) 0.5004(9) -0.1013(7) 0.117(7) Uani 0.5 1 d D . . A 2
C950 C 0.5495(15) 0.6619(14) 0.0757(12) 0.137(13) Uani 0.5 1 d D . . A 2
H95G H 0.582217 0.694266 0.092911 0.164 Uiso 0.5 1 calc R . . A 2
H95H H 0.514991 0.673359 0.100599 0.164 Uiso 0.5 1 calc R . . A 2
C951 C 0.5303(14) 0.6614(14) 0.0171(10) 0.126(11) Uani 0.5 1 d D . . A 2
H95I H 0.519020 0.702865 0.021514 0.152 Uiso 0.5 1 calc R . . A 2
H95J H 0.564938 0.651193 -0.007893 0.152 Uiso 0.5 1 calc R . . A 2
C952 C 0.4635(12) 0.6091(15) -0.0705(11) 0.131(12) Uani 0.5 1 d D . . A 2
H95K H 0.496918 0.593279 -0.096034 0.158 Uiso 0.5 1 calc R . . A 2
H95L H 0.450517 0.647304 -0.073496 0.158 Uiso 0.5 1 calc R . . A 2
C953 C 0.4121(17) 0.5620(14) -0.082(3) 0.35(5) Uani 0.5 1 d D . . A 2
H95M H 0.390096 0.570130 -0.046605 0.418 Uiso 0.5 1 calc R . . A 2
H95N H 0.383597 0.564486 -0.112112 0.418 Uiso 0.5 1 calc R . . A 2
K2 K 1.000000 0.500000 0.500000 0.0689(10) Uani 1 2 d S T P . .
O14 O 1.0852(4) 0.5761(6) 0.4796(6) 0.149(5) Uani 1 1 d . . . . .
O15 O 0.9322(4) 0.5115(6) 0.4066(6) 0.127(4) Uani 1 1 d D . . . .
O16 O 1.0134(6) 0.4147(7) 0.3859(6) 0.170(5) Uani 1 1 d D . . . .
O17 O 1.0998(4) 0.4229(7) 0.4809(9) 0.226(10) Uani 1 1 d D . . . .
C916 C 1.0781(7) 0.6096(8) 0.4438(9) 0.144(7) Uani 1 1 d . . . . .
H91M H 1.050392 0.586514 0.410113 0.173 Uiso 1 1 calc R . . . .
H91N H 1.061452 0.649582 0.465316 0.173 Uiso 1 1 calc R . . . .
C917 C 1.1355(10) 0.6182(12) 0.4260(10) 0.176(9) Uani 1 1 d . . . . .
H91O H 1.141993 0.660620 0.427864 0.211 Uiso 1 1 calc R . . . .
H91P H 1.139665 0.589603 0.385890 0.211 Uiso 1 1 calc R . . . .
C918 C 1.1786(9) 0.6070(12) 0.4638(15) 0.214(13) Uani 1 1 d . . . . .
H91Q H 1.209541 0.580293 0.441720 0.257 Uiso 1 1 calc R . . . .
H91R H 1.198777 0.645868 0.490963 0.257 Uiso 1 1 calc R . . . .
C919 C 1.1479(8) 0.5803(12) 0.4909(12) 0.215(13) Uani 1 1 d . . . . .
H91S H 1.156738 0.602876 0.532730 0.258 Uiso 1 1 calc R . . . .
H91T H 1.161730 0.538500 0.480858 0.258 Uiso 1 1 calc R . . . .
C920 C 0.8784(6) 0.5381(8) 0.4212(8) 0.122(6) Uani 1 1 d D . . . .
H92A H 0.849565 0.509242 0.428569 0.147 Uiso 1 1 calc R . . . .
H92B H 0.861264 0.547364 0.388784 0.147 Uiso 1 1 calc R . . . .
C921 C 0.9227(9) 0.4552(10) 0.3560(8) 0.172(8) Uani 1 1 d D . . . .
H92C H 0.904275 0.462471 0.323042 0.207 Uiso 1 1 calc R . . . .
H92D H 0.897350 0.424058 0.363819 0.207 Uiso 1 1 calc R . . . .
C922 C 0.9857(8) 0.4370(9) 0.3460(9) 0.195(11) Uani 1 1 d D . . . .
H92E H 0.986376 0.404792 0.306956 0.234 Uiso 1 1 calc R . . . .
H92F H 1.010723 0.472821 0.346498 0.234 Uiso 1 1 calc R . . . .
C923 C 1.0690(9) 0.3876(9) 0.3842(13) 0.38(3) Uani 1 1 d D . . . .
H92G H 1.099826 0.416761 0.379835 0.462 Uiso 1 1 calc R . . . .
H92H H 1.066880 0.351157 0.347691 0.462 Uiso 1 1 calc R . . . .
C924 C 1.0958(10) 0.3666(9) 0.4296(9) 0.169(10) Uani 1 1 d D . . . .
H92I H 1.069075 0.334683 0.434706 0.203 Uiso 1 1 calc R . . . .
H92J H 1.136036 0.350667 0.419603 0.203 Uiso 1 1 calc R . . . .
C925 C 1.1126(4) 0.4036(7) 0.5259(8) 0.120(7) Uani 1 1 d . . . . .
H92K H 1.149591 0.380574 0.519214 0.144 Uiso 1 1 calc R . . . .
H92L H 1.078773 0.377178 0.529843 0.144 Uiso 1 1 calc R . . . .
C955 C 0.4141(19) 0.3624(15) -0.102(2) 1.1(2) Uani 0.5 1 d D . . A 1
H95O H 0.443291 0.344298 -0.083207 1.378 Uiso 0.5 1 calc R . . A 1
H95P H 0.379691 0.332941 -0.121323 1.378 Uiso 0.5 1 calc R . . A 1
C954 C 0.3939(15) 0.4441(17) -0.1219(11) 0.16(2) Uani 0.5 1 d D . . A 2
H95Q H 0.359269 0.453368 -0.096978 0.191 Uiso 0.5 1 calc R . . A 2
H95R H 0.378017 0.438649 -0.160903 0.191 Uiso 0.5 1 calc R . . A 2
O70 O 0.4316(12) 0.3896(12) -0.0764(12) 0.110(7) Uani 0.5 1 d . . . A 2
C956 C 0.4425(11) 0.3927(15) -0.1387(12) 0.16(2) Uani 0.5 1 d D . . A 1
H95S H 0.415788 0.423779 -0.141992 0.192 Uiso 0.5 1 calc R . . A 1
H95T H 0.446457 0.361642 -0.177844 0.192 Uiso 0.5 1 calc R . . A 1
C961 C 0.4126(10) 0.3846(13) -0.1257(16) 0.078(9) Uani 0.5 1 d . . . A 2
H96C H 0.378147 0.353778 -0.139559 0.094 Uiso 0.5 1 calc R . . A 2
H96D H 0.444939 0.371112 -0.153117 0.094 Uiso 0.5 1 calc R . . A 2
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'
Ce Ce -0.2486 2.6331 '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'
O O 0.0106 0.0060 '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
_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
13 -5 -27 0.2311 13.0002 -5.0001 -27.0021 0.2358 0.9486 -0.1317
-13 5 27 0.2311 -13.0002 5.0001 27.0021 -0.2358 -0.9486 0.1317
-4 13 -34 0.2695 -3.9998 12.9998 -34.0019 0.2015 0.7573 0.6075
4 -13 34 0.2695 3.9998 -12.9998 34.0019 -0.2015 -0.7573 -0.6075
23 -21 -2 0.2769 23.0001 -21.0000 -2.0010 0.1258 0.5386 -0.8421
-23 21 2 0.2769 -23.0001 21.0000 2.0010 -0.1258 -0.5386 0.8421
-28 9 -12 0.2751 -28.0000 8.9998 -12.0004 -0.4865 0.0882 0.8589
28 -9 12 0.2751 28.0000 -8.9998 12.0004 0.4865 -0.0882 -0.8589
-5 -32 16 0.2816 -5.0000 -32.0001 16.0000 -0.8024 0.1065 -0.5938
5 32 -16 0.2816 5.0000 32.0001 -16.0000 0.8024 -0.1065 0.5938
0 -28 -5 0.2251 0.0001 -28.0002 -5.0013 -0.5795 0.6772 -0.4487
0 28 5 0.2251 -0.0001 28.0002 5.0013 0.5795 -0.6772 0.4487
-17 -10 -20 0.2213 -16.9999 -10.0003 -20.0017 -0.6071 0.7252 0.3597
17 10 20 0.2213 16.9999 10.0003 20.0017 0.6071 -0.7252 -0.3597
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
O3 Ce1 O5 89.92(18) . .
O3 Ce1 O11 93.9(2) . .
O3 Ce1 O12 79.4(2) . .
O4 Ce1 O3 91.7(2) . .
O4 Ce1 O5 96.28(17) . .
O4 Ce1 O6 91.80(17) . .
O4 Ce1 O11 168.19(18) . .
O4 Ce1 O12 85.3(2) . .
O5 Ce1 O11 94.12(17) . .
O5 Ce1 O12 169.3(2) . .
O6 Ce1 O3 171.09(17) . .
O6 Ce1 O5 97.84(16) . .
O6 Ce1 O11 81.24(17) . .
O6 Ce1 O12 92.72(19) . .
O12 Ce1 O11 85.5(2) . .
O1 K1 C2A 112.12(15) . .
O1 K1 C3A 109.60(15) . .
O1 K1 C4A 86.25(14) . .
O1 K1 O5 163.02(14) . .
O1 K1 C5 70.96(15) . .
O1 K1 C6 79.60(16) . .
O1 K1 C7 104.15(15) . .
O1 K1 C41 25.91(13) . .
O1 K1 C51 139.31(16) . .
O1 K1 C423 56.47(16) . .
O1 K1 C521 110.61(17) . .
C2A K1 C4A 43.95(15) . .
C2A K1 C7 103.11(17) . .
C2A K1 C521 123.43(16) . .
C3A K1 C2A 25.29(16) . .
C3A K1 C4A 25.10(15) . .
C3A K1 C5 116.92(18) . .
C3A K1 C6 91.78(18) . .
C3A K1 C7 79.61(18) . .
C3A K1 C423 101.10(19) . .
C3A K1 C521 138.37(18) . .
O5 K1 C2A 72.04(13) . .
O5 K1 C3A 81.29(14) . .
O5 K1 C4A 106.08(14) . .
O5 K1 C5 116.56(16) . .
O5 K1 C6 113.86(18) . .
O5 K1 C7 90.39(16) . .
O5 K1 C41 140.96(14) . .
O5 K1 C51 26.00(15) . .
O5 K1 C423 109.58(17) . .
O5 K1 C521 57.11(16) . .
C5 K1 C2A 142.21(18) . .
C5 K1 C4A 101.29(17) . .
C5 K1 C7 43.69(17) . .
C5 K1 C423 122.96(18) . .
C5 K1 C521 86.33(19) . .
C6 K1 C2A 117.07(18) . .
C6 K1 C4A 78.32(18) . .
C6 K1 C5 25.19(18) . .
C6 K1 C7 24.92(17) . .
C6 K1 C423 136.0(2) . .
C6 K1 C521 105.6(2) . .
C7 K1 C4A 75.91(18) . .
C41 K1 C2A 133.61(17) . .
C41 K1 C3A 135.47(17) . .
C41 K1 C4A 111.99(16) . .
C41 K1 C5 64.33(17) . .
C41 K1 C6 82.71(17) . .
C41 K1 C7 106.66(17) . .
C41 K1 C51 126.88(16) . .
C41 K1 C423 58.76(18) . .
C41 K1 C521 84.93(18) . .
C51 K1 C2A 64.96(15) . .
C51 K1 C3A 83.80(16) . .
C51 K1 C4A 107.78(15) . .
C51 K1 C5 137.99(18) . .
C51 K1 C6 139.84(19) . .
C51 K1 C7 116.19(18) . .
C51 K1 C423 83.67(18) . .
C51 K1 C521 58.48(17) . .
C423 K1 C2A 82.19(18) . .
C423 K1 C4A 96.13(18) . .
C423 K1 C7 159.95(19) . .
C423 K1 C521 92.2(2) . .
C521 K1 C4A 163.07(18) . .
C521 K1 C7 100.5(2) . .
Ce2 O1 K1 148.47(18) . .
C41 O1 K1 81.5(3) . .
C41 O1 Ce2 118.6(3) . .
C2 C1 H1 105.7 . .
C10 C1 H1 105.7 . .
C10 C1 C2 112.4(7) . .
C10 C1 C20 113.8(7) . .
C20 C1 H1 105.7 . .
C20 C1 C2 112.7(7) . .
C2A C1A H1A 106.9 . .
C2A C1A C50 108.1(5) . .
C50 C1A H1A 106.9 . .
C60 C1A H1A 106.9 . .
C60 C1A C2A 117.7(5) . .
C60 C1A C50 109.9(5) . .
C3 C2 C1 116.9(7) . .
C7 C2 C1 123.7(7) . .
C7 C2 C3 118.7(7) . .
O1 Ce2 O9 92.93(16) . .
O1 Ce2 O10 169.82(18) . .
O2 Ce2 O1 97.90(15) . .
O2 Ce2 O9 77.66(16) . .
O2 Ce2 O10 91.63(16) . .
O7 Ce2 O1 89.14(15) . .
O7 Ce2 O2 171.73(14) . .
O7 Ce2 O9 97.73(16) . .
O7 Ce2 O10 81.10(16) . .
O8 Ce2 O1 96.64(15) . .
O8 Ce2 O2 92.39(15) . .
O8 Ce2 O7 91.11(15) . .
O8 Ce2 O9 167.07(16) . .
O8 Ce2 O10 86.49(16) . .
O10 Ce2 O9 85.57(16) . .
C31 O2 Ce2 156.1(4) . .
C1A C2A K1 98.3(3) . .
C3A C2A K1 72.3(3) . .
C3A C2A C1A 119.1(6) . .
C3A C2A C7A 116.4(5) . .
C7A C2A K1 94.3(3) . .
C7A C2A C1A 124.3(6) . .
C2 C3 H3 120.1 . .
C4 C3 C2 119.9(7) . .
C4 C3 H3 120.1 . .
C11 O3 Ce1 154.6(6) . .
K1 C3A H3A 101.0 . .
C2A C3A K1 82.4(4) . .
C2A C3A H3A 118.9 . .
C2A C3A C4A 122.2(6) . .
C4A C3A K1 87.1(4) . .
C4A C3A H3A 118.9 . .
C21 O4 Ce1 152.2(5) . .
K1 C4 H4 119.0 . .
C3 C4 K1 86.6(4) . .
C3 C4 H4 119.3 . .
C3 C4 C5 121.5(7) . .
C5 C4 K1 65.5(4) . .
C5 C4 H4 119.3 . .
K1 C4A H4A 108.0 . .
C3A C4A K1 67.8(3) . .
C3A C4A H4A 120.2 . .
C5A C4A K1 93.8(4) . .
C5A C4A C3A 119.6(6) . .
C5A C4A H4A 120.2 . .
Ce1 O5 K1 144.14(19) . .
C51 O5 Ce1 120.8(3) . .
C51 O5 K1 82.6(3) . .
C4 C5 K1 90.7(4) . .
C4 C5 C8 123.0(6) . .
C6 C5 K1 74.7(4) . .
C6 C5 C4 117.4(6) . .
C6 C5 C8 119.4(6) . .
C8 C5 K1 99.9(4) . .
C4A C5A C8A 120.4(6) . .
C6A C5A C4A 118.6(5) . .
C6A C5A C8A 120.3(6) . .
K1 C6 H6 104.5 . .
C5 C6 K1 80.1(4) . .
C5 C6 H6 119.3 . .
C5 C6 C7 121.5(7) . .
C7 C6 K1 85.8(4) . .
C7 C6 H6 119.3 . .
C61 O6 Ce1 156.9(4) . .
C5A C6A H6A 119.5 . .
C5A C6A C7A 120.9(6) . .
C7A C6A H6A 119.5 . .
C71 O7 Ce2 153.5(4) . .
K1 C7 H7 111.4 . .
C2 C7 K1 89.7(5) . .
C2 C7 C6 120.9(7) . .
C2 C7 H7 119.5 . .
C6 C7 K1 69.2(4) . .
C6 C7 H7 119.5 . .
C2A C7A C6A 122.1(6) . .
C2A C7A H7A 119.0 . .
C6A C7A H7A 119.0 . .
C80 O8 Ce2 154.2(4) . .
C5 C8 H8 107.2 . .
C5 C8 C30 117.1(6) . .
C5 C8 C40 108.9(5) . .
C30 C8 H8 107.2 . .
C30 C8 C40 108.8(5) . .
C40 C8 H8 107.2 . .
C5A C8A H8A 104.4 . .
C5A C8A C70 111.4(5) . .
C70 C8A H8A 104.4 . .
C85 C8A C5A 116.2(5) . .
C85 C8A H8A 104.4 . .
C85 C8A C70 114.6(5) . .
C900 O9 Ce2 131.4(4) . .
C903 O9 Ce2 119.5(4) . .
C903 O9 C900 109.1(6) . .
C904 O10 Ce2 116.1(4) . .
C907 O10 Ce2 135.2(4) . .
C907 O10 C904 108.4(5) . .
C11 C10 C1 119.3(7) . .
C15 C10 C1 120.9(10) . .
C15 C10 C11 119.7(9) . .
C908 O11 Ce1 120.7(5) . .
C908 O11 C911 108.7(7) . .
C911 O11 Ce1 130.5(6) . .
O3 C11 C10 117.5(7) . .
O3 C11 C12 124.8(10) . .
C12 C11 C10 117.7(9) . .
C912 O12 Ce1 116.1(6) . .
C912 O12 C915 111.6(9) . .
C915 O12 Ce1 132.3(8) . .
C11 C12 C120 119.7(10) . .
C13 C12 C11 118.9(13) . .
C13 C12 C120 121.4(10) . .
C12 C13 H13 118.1 . .
C12 C13 C14 123.8(11) . .
C14 C13 H13 118.1 . .
C13 C14 C15 118.0(11) . .
C13 C14 C140 117.1(13) . .
C15 C14 C140 124.9(16) . .
C10 C15 C14 121.7(13) . .
C10 C15 H15 119.1 . .
C14 C15 H15 119.1 . .
C21 C20 C1 119.7(8) . .
C25 C20 C1 121.8(8) . .
C25 C20 C21 118.5(10) . .
O4 C21 C20 118.0(8) . .
O4 C21 C22 122.2(7) . .
C22 C21 C20 119.7(8) . .
C21 C22 C220 121.8(8) . .
C23 C22 C21 118.2(9) . .
C23 C22 C220 119.9(9) . .
C22 C23 H23 118.6 . .
C22 C23 C24 122.9(11) . .
C24 C23 H23 118.6 . .
C23 C24 C240 120.0(12) . .
C25 C24 C23 117.2(10) . .
C25 C24 C240 122.8(11) . .
C20 C25 H25 118.5 . .
C24 C25 C20 123.1(10) . .
C24 C25 H25 118.5 . .
C31 C30 C8 115.0(6) . .
C35 C30 C8 125.2(6) . .
C35 C30 C31 119.7(6) . .
O2 C31 C30 118.4(5) . .
O2 C31 C32 124.3(6) . .
C32 C31 C30 117.3(6) . .
C31 C32 C320 121.6(7) . .
C33 C32 C31 118.6(7) . .
C33 C32 C320 119.8(7) . .
C32 C33 H33 117.6 . .
C32 C33 C34 124.9(8) . .
C34 C33 H33 117.6 . .
C33 C34 C340 120.5(8) . .
C35 C34 C33 115.6(8) . .
C35 C34 C340 123.9(9) . .
C30 C35 C34 123.9(8) . .
C30 C35 H35 118.1 . .
C34 C35 H35 118.1 . .
C41 C40 C8 117.5(5) . .
C41 C40 C45 120.1(7) . .
C45 C40 C8 122.2(7) . .
O1 C41 K1 72.6(3) . .
O1 C41 C40 120.8(5) . .
O1 C41 C42 119.7(6) . .
C40 C41 K1 98.4(4) . .
C40 C41 C42 119.6(6) . .
C42 C41 K1 98.9(3) . .
C41 C42 C420 123.5(6) . .
C43 C42 C41 116.9(6) . .
C43 C42 C420 119.6(6) . .
C42 C43 H43 118.3 . .
C44 C43 C42 123.5(7) . .
C44 C43 H43 118.3 . .
C43 C44 C45 118.9(7) . .
C43 C44 C440 122.1(7) . .
C45 C44 C440 118.9(8) . .
C40 C45 H45 119.6 . .
C44 C45 C40 120.8(7) . .
C44 C45 H45 119.6 . .
C1A C50 K1 86.0(3) . .
C51 C50 K1 60.7(3) . .
C51 C50 C1A 119.3(6) . .
C55 C50 K1 121.2(4) . .
C55 C50 C1A 121.3(5) . .
C55 C50 C51 119.3(6) . .
O5 C51 K1 71.4(3) . .
O5 C51 C50 119.9(6) . .
O5 C51 C52 119.9(6) . .
C50 C51 K1 95.9(3) . .
C50 C51 C52 120.2(6) . .
C52 C51 K1 101.5(3) . .
C51 C52 C520 122.2(7) . .
C53 C52 C51 116.7(6) . .
C53 C52 C520 121.0(6) . .
C52 C53 H53 118.1 . .
C52 C53 C54 123.8(7) . .
C54 C53 H53 118.1 . .
C53 C54 C540 121.9(7) . .
C55 C54 C53 116.3(7) . .
C55 C54 C540 121.8(7) . .
C50 C55 C54 123.6(6) . .
C50 C55 H55 118.2 . .
C54 C55 H55 118.2 . .
C61 C60 C1A 116.7(5) . .
C65 C60 C1A 122.7(5) . .
C65 C60 C61 120.7(5) . .
O6 C61 C60 117.8(5) . .
O6 C61 C62 125.6(6) . .
C62 C61 C60 116.5(6) . .
C61 C62 C620 117.9(7) . .
C63 C62 C61 120.1(6) . .
C63 C62 C620 122.0(6) . .
C62 C63 H63 119.4 . .
C64 C63 C62 121.2(6) . .
C64 C63 H63 119.4 . .
C63 C64 C640 119.4(7) . .
C65 C64 C63 119.4(7) . .
C65 C64 C640 121.1(7) . .
C60 C65 H65 119.0 . .
C64 C65 C60 122.0(6) . .
C64 C65 H65 119.0 . .
C71 C70 C8A 120.4(5) . .
C75 C70 C8A 119.9(6) . .
C75 C70 C71 119.6(6) . .
O7 C71 C70 117.4(6) . .
O7 C71 C72 123.8(7) . .
C70 C71 C72 118.7(6) . .
C71 C72 C720 120.0(6) . .
C73 C72 C71 115.8(7) . .
C73 C72 C720 124.2(7) . .
C72 C73 H73 116.4 . .
C74 C73 C72 127.1(8) . .
C74 C73 H73 116.4 . .
C73 C74 C75 115.8(7) . .
C73 C74 C740 120.8(8) . .
C75 C74 C740 123.4(9) . .
C70 C75 C74 122.6(7) . .
C70 C75 H75 118.7 . .
C74 C75 H75 118.7 . .
O8 C80 C81 121.8(6) . .
O8 C80 C85 117.8(6) . .
C81 C80 C85 120.3(6) . .
C80 C81 C820 121.8(6) . .
C82 C81 C80 118.1(6) . .
C82 C81 C820 120.0(7) . .
C81 C82 H82 118.5 . .
C81 C82 C83 123.1(7) . .
C83 C82 H82 118.5 . .
C82 C83 C840 121.7(8) . .
C84 C83 C82 117.4(6) . .
C84 C83 C840 120.9(7) . .
C83 C84 H84 119.3 . .
C83 C84 C85 121.4(6) . .
C85 C84 H84 119.3 . .
C80 C85 C8A 120.3(5) . .
C84 C85 C8A 120.3(6) . .
C84 C85 C80 119.3(6) . .
C12 C120 C121 110.5(14) . .
C12 C120 C123 110.4(10) . .
C122 C120 C12 113.4(12) . .
C122 C120 C121 107.6(11) . .
C122 C120 C123 104.5(13) . .
C123 C120 C121 110.3(13) . .
C120 C121 H12A 109.5 . .
C120 C121 H12B 109.5 . .
C120 C121 H12C 109.5 . .
H12A C121 H12B 109.5 . .
H12A C121 H12C 109.5 . .
H12B C121 H12C 109.5 . .
C120 C122 H12D 109.5 . .
C120 C122 H12E 109.5 . .
C120 C122 H12F 109.5 . .
H12D C122 H12E 109.5 . .
H12D C122 H12F 109.5 . .
H12E C122 H12F 109.5 . .
C120 C123 H12G 109.5 . .
C120 C123 H12H 109.5 . .
C120 C123 H12I 109.5 . .
H12G C123 H12H 109.5 . .
H12G C123 H12I 109.5 . .
H12H C123 H12I 109.5 . .
C14 C140 H14A 109.5 . .
C14 C140 H14B 109.5 . .
C14 C140 H14C 109.5 . .
H14A C140 H14B 109.5 . .
H14A C140 H14C 109.5 . .
H14B C140 H14C 109.5 . .
C22 C220 C222 110.4(8) . .
C22 C220 C223 110.0(8) . .
C221 C220 C22 112.1(9) . .
C221 C220 C222 110.6(9) . .
C221 C220 C223 105.8(8) . .
C222 C220 C223 107.8(9) . .
C220 C221 H22A 109.5 . .
C220 C221 H22B 109.5 . .
C220 C221 H22C 109.5 . .
H22A C221 H22B 109.5 . .
H22A C221 H22C 109.5 . .
H22B C221 H22C 109.5 . .
C220 C222 H22D 109.5 . .
C220 C222 H22E 109.5 . .
C220 C222 H22F 109.5 . .
H22D C222 H22E 109.5 . .
H22D C222 H22F 109.5 . .
H22E C222 H22F 109.5 . .
C220 C223 H22G 109.5 . .
C220 C223 H22H 109.5 . .
C220 C223 H22I 109.5 . .
H22G C223 H22H 109.5 . .
H22G C223 H22I 109.5 . .
H22H C223 H22I 109.5 . .
C24 C240 H24A 109.5 . .
C24 C240 H24B 109.5 . .
C24 C240 H24C 109.5 . .
H24A C240 H24B 109.5 . .
H24A C240 H24C 109.5 . .
H24B C240 H24C 109.5 . .
C321 C320 C32 108.2(7) . .
C322 C320 C32 108.2(7) . .
C322 C320 C321 109.5(8) . .
C322 C320 C323 110.4(8) . .
C323 C320 C32 113.4(7) . .
C323 C320 C321 107.1(7) . .
C320 C321 H32A 109.5 . .
C320 C321 H32B 109.5 . .
C320 C321 H32C 109.5 . .
H32A C321 H32B 109.5 . .
H32A C321 H32C 109.5 . .
H32B C321 H32C 109.5 . .
C320 C322 H32D 109.5 . .
C320 C322 H32E 109.5 . .
C320 C322 H32F 109.5 . .
H32D C322 H32E 109.5 . .
H32D C322 H32F 109.5 . .
H32E C322 H32F 109.5 . .
C320 C323 H32G 109.5 . .
C320 C323 H32H 109.5 . .
C320 C323 H32I 109.5 . .
H32G C323 H32H 109.5 . .
H32G C323 H32I 109.5 . .
H32H C323 H32I 109.5 . .
C34 C340 H34A 109.5 . .
C34 C340 H34B 109.5 . .
C34 C340 H34C 109.5 . .
H34A C340 H34B 109.5 . .
H34A C340 H34C 109.5 . .
H34B C340 H34C 109.5 . .
C42 C420 C421 107.5(6) . .
C42 C420 C422 114.1(6) . .
C42 C420 C423 110.0(6) . .
C421 C420 C423 108.6(7) . .
C422 C420 C421 108.3(7) . .
C422 C420 C423 108.2(6) . .
C420 C421 H42A 109.5 . .
C420 C421 H42B 109.5 . .
C420 C421 H42C 109.5 . .
H42A C421 H42B 109.5 . .
H42A C421 H42C 109.5 . .
H42B C421 H42C 109.5 . .
C420 C422 H42D 109.5 . .
C420 C422 H42E 109.5 . .
C420 C422 H42F 109.5 . .
H42D C422 H42E 109.5 . .
H42D C422 H42F 109.5 . .
H42E C422 H42F 109.5 . .
K1 C423 H42G 63.8 . .
K1 C423 H42H 138.6 . .
K1 C423 H42I 48.1 . .
C420 C423 K1 111.1(5) . .
C420 C423 H42G 109.5 . .
C420 C423 H42H 109.5 . .
C420 C423 H42I 109.5 . .
H42G C423 H42H 109.5 . .
H42G C423 H42I 109.5 . .
H42H C423 H42I 109.5 . .
C44 C440 H44A 109.5 . .
C44 C440 H44B 109.5 . .
C44 C440 H44C 109.5 . .
H44A C440 H44B 109.5 . .
H44A C440 H44C 109.5 . .
H44B C440 H44C 109.5 . .
C52 C520 C523 108.6(5) . .
C521 C520 C52 111.9(6) . .
C521 C520 C523 110.0(7) . .
C522 C520 C52 111.2(7) . .
C522 C520 C521 107.9(6) . .
C522 C520 C523 107.2(6) . .
K1 C521 H52A 47.2 . .
K1 C521 H52B 138.4 . .
K1 C521 H52C 64.6 . .
C520 C521 K1 111.1(4) . .
C520 C521 H52A 109.5 . .
C520 C521 H52B 109.5 . .
C520 C521 H52C 109.5 . .
H52A C521 H52B 109.5 . .
H52A C521 H52C 109.5 . .
H52B C521 H52C 109.5 . .
C520 C522 H52D 109.5 . .
C520 C522 H52E 109.5 . .
C520 C522 H52F 109.5 . .
H52D C522 H52E 109.5 . .
H52D C522 H52F 109.5 . .
H52E C522 H52F 109.5 . .
C520 C523 H52G 109.5 . .
C520 C523 H52H 109.5 . .
C520 C523 H52I 109.5 . .
H52G C523 H52H 109.5 . .
H52G C523 H52I 109.5 . .
H52H C523 H52I 109.5 . .
C54 C540 H54A 109.5 . .
C54 C540 H54B 109.5 . .
C54 C540 H54C 109.5 . .
H54A C540 H54B 109.5 . .
H54A C540 H54C 109.5 . .
H54B C540 H54C 109.5 . .
C62 C620 C621 110.4(6) . .
C62 C620 C622 107.4(7) . .
C621 C620 C622 106.1(6) . .
C623 C620 C62 111.4(6) . .
C623 C620 C621 110.4(8) . .
C623 C620 C622 111.0(7) . .
C620 C621 H62A 109.5 . .
C620 C621 H62B 109.5 . .
C620 C621 H62C 109.5 . .
H62A C621 H62B 109.5 . .
H62A C621 H62C 109.5 . .
H62B C621 H62C 109.5 . .
C620 C622 H62D 109.5 . .
C620 C622 H62E 109.5 . .
C620 C622 H62F 109.5 . .
H62D C622 H62E 109.5 . .
H62D C622 H62F 109.5 . .
H62E C622 H62F 109.5 . .
C620 C623 H62G 109.5 . .
C620 C623 H62H 109.5 . .
C620 C623 H62I 109.5 . .
H62G C623 H62H 109.5 . .
H62G C623 H62I 109.5 . .
H62H C623 H62I 109.5 . .
C64 C640 H64A 109.5 . .
C64 C640 H64B 109.5 . .
C64 C640 H64C 109.5 . .
H64A C640 H64B 109.5 . .
H64A C640 H64C 109.5 . .
H64B C640 H64C 109.5 . .
C721 C720 C72 110.4(6) . .
C721 C720 C723 104.0(8) . .
C722 C720 C72 112.4(7) . .
C722 C720 C721 111.1(8) . .
C722 C720 C723 106.1(7) . .
C723 C720 C72 112.5(7) . .
C720 C721 H72A 109.5 . .
C720 C721 H72B 109.5 . .
C720 C721 H72C 109.5 . .
H72A C721 H72B 109.5 . .
H72A C721 H72C 109.5 . .
H72B C721 H72C 109.5 . .
C720 C722 H72D 109.5 . .
C720 C722 H72E 109.5 . .
C720 C722 H72F 109.5 . .
H72D C722 H72E 109.5 . .
H72D C722 H72F 109.5 . .
H72E C722 H72F 109.5 . .
C720 C723 H72G 109.5 . .
C720 C723 H72H 109.5 . .
C720 C723 H72I 109.5 . .
H72G C723 H72H 109.5 . .
H72G C723 H72I 109.5 . .
H72H C723 H72I 109.5 . .
C74 C740 H74A 109.5 . .
C74 C740 H74B 109.5 . .
C74 C740 H74C 109.5 . .
H74A C740 H74B 109.5 . .
H74A C740 H74C 109.5 . .
H74B C740 H74C 109.5 . .
C81 C820 C822 110.2(6) . .
C821 C820 C81 112.9(7) . .
C821 C820 C822 107.1(6) . .
C821 C820 C823 107.2(7) . .
C823 C820 C81 110.3(6) . .
C823 C820 C822 109.0(7) . .
C820 C821 H82A 109.5 . .
C820 C821 H82B 109.5 . .
C820 C821 H82C 109.5 . .
H82A C821 H82B 109.5 . .
H82A C821 H82C 109.5 . .
H82B C821 H82C 109.5 . .
C820 C822 H82D 109.5 . .
C820 C822 H82E 109.5 . .
C820 C822 H82F 109.5 . .
H82D C822 H82E 109.5 . .
H82D C822 H82F 109.5 . .
H82E C822 H82F 109.5 . .
C820 C823 H82G 109.5 . .
C820 C823 H82H 109.5 . .
C820 C823 H82I 109.5 . .
H82G C823 H82H 109.5 . .
H82G C823 H82I 109.5 . .
H82H C823 H82I 109.5 . .
C83 C840 H84A 109.5 . .
C83 C840 H84B 109.5 . .
C83 C840 H84C 109.5 . .
H84A C840 H84B 109.5 . .
H84A C840 H84C 109.5 . .
H84B C840 H84C 109.5 . .
O9 C900 H90A 110.9 . .
O9 C900 H90B 110.9 . .
H90A C900 H90B 109.0 . .
C901 C900 O9 104.1(9) . .
C901 C900 H90A 110.9 . .
C901 C900 H90B 110.9 . .
C900 C901 H90C 110.0 . .
C900 C901 H90D 110.0 . .
C900 C901 C902 108.5(10) . .
H90C C901 H90D 108.4 . .
C902 C901 H90C 110.0 . .
C902 C901 H90D 110.0 . .
C901 C902 H90E 112.1 . .
C901 C902 H90F 112.1 . .
H90E C902 H90F 109.7 . .
C903 C902 C901 98.4(8) . .
C903 C902 H90E 112.1 . .
C903 C902 H90F 112.1 . .
O9 C903 C902 107.8(7) . .
O9 C903 H90G 110.1 . .
O9 C903 H90H 110.1 . .
C902 C903 H90G 110.1 . .
C902 C903 H90H 110.1 . .
H90G C903 H90H 108.5 . .
O10 C904 H90I 110.7 . .
O10 C904 H90J 110.7 . .
O10 C904 C905 105.3(6) . .
H90I C904 H90J 108.8 . .
C905 C904 H90I 110.7 . .
C905 C904 H90J 110.7 . .
C904 C905 H90K 110.8 . .
C904 C905 H90L 110.8 . .
C904 C905 C906 104.8(6) . .
H90K C905 H90L 108.9 . .
C906 C905 H90K 110.8 . .
C906 C905 H90L 110.8 . .
C905 C906 H90M 110.9 . .
C905 C906 H90N 110.9 . .
H90M C906 H90N 108.9 . .
C907 C906 C905 104.5(7) . .
C907 C906 H90M 110.9 . .
C907 C906 H90N 110.9 . .
O10 C907 C906 104.1(7) . .
O10 C907 H90O 110.9 . .
O10 C907 H90P 110.9 . .
C906 C907 H90O 110.9 . .
C906 C907 H90P 110.9 . .
H90O C907 H90P 108.9 . .
O11 C908 H90Q 109.9 . .
O11 C908 H90R 109.9 . .
O11 C908 C909 109.1(9) . .
H90Q C908 H90R 108.3 . .
C909 C908 H90Q 109.9 . .
C909 C908 H90R 109.9 . .
C908 C909 H90S 110.6 . .
C908 C909 H90T 110.6 . .
C908 C909 C910 105.8(11) . .
H90S C909 H90T 108.7 . .
C910 C909 H90S 110.6 . .
C910 C909 H90T 110.6 . .
C909 C910 H91A 111.3 . .
C909 C910 H91B 111.3 . .
H91A C910 H91B 109.2 . .
C911 C910 C909 102.5(9) . .
C911 C910 H91A 111.3 . .
C911 C910 H91B 111.3 . .
O11 C911 C910 104.6(9) . .
O11 C911 H91C 110.8 . .
O11 C911 H91D 110.8 . .
C910 C911 H91C 110.8 . .
C910 C911 H91D 110.8 . .
H91C C911 H91D 108.9 . .
O12 C912 H91E 110.5 . .
O12 C912 H91F 110.5 . .
O12 C912 C913 106.2(14) . .
H91E C912 H91F 108.7 . .
C913 C912 H91E 110.5 . .
C913 C912 H91F 110.5 . .
C912 C913 H91G 111.1 . .
C912 C913 H91H 111.1 . .
H91G C913 H91H 109.1 . .
C914 C913 C912 103.3(18) . .
C914 C913 H91G 111.1 . .
C914 C913 H91H 111.1 . .
C913 C914 H91I 108.4 . .
C913 C914 H91J 108.4 . .
H91I C914 H91J 107.5 . .
C915 C914 C913 115(2) . .
C915 C914 H91I 108.4 . .
C915 C914 H91J 108.4 . .
O12 C915 H91K 111.5 . .
O12 C915 H91L 111.5 . .
C914 C915 O12 101.5(16) . .
C914 C915 H91K 111.5 . .
C914 C915 H91L 111.5 . .
H91K C915 H91L 109.3 . .
O20 K3 O20 180.0(12) . 2_665
O20 K3 O18 78.8(7) . 2_665
O20 K3 O18 101.2(7) 2_665 2_665
O20 K3 O19 129.4(7) . 2_665
O20 K3 O19 50.6(7) 2_665 2_665
O20 K3 O70 156.9(6) . 2_665
O20 K3 O70 23.1(6) 2_665 2_665
O21 K3 O20 59.5(7) . .
O21 K3 O20 120.5(7) 2_665 .
O21 K3 O20 120.5(7) . 2_665
O21 K3 O20 59.5(7) 2_665 2_665
O21 K3 O21 180.0 . 2_665
O21 K3 O22 119.5(6) . 2_665
O21 K3 O22 119.5(6) 2_665 .
O21 K3 O22 60.5(6) 2_665 2_665
O21 K3 O22 60.5(6) . .
O21 K3 O18 100.8(9) 2_665 2_665
O21 K3 O18 79.2(9) . 2_665
O21 K3 O19 50.0(8) 2_665 2_665
O21 K3 O19 130.0(8) . 2_665
O21 K3 O70 45.5(7) 2_665 2_665
O21 K3 O70 134.5(8) . 2_665
O22 K3 O20 61.3(6) 2_665 .
O22 K3 O20 61.3(6) . 2_665
O22 K3 O20 118.7(6) . .
O22 K3 O20 118.7(6) 2_665 2_665
O22 K3 O22 180.0 . 2_665
O22 K3 O18 78.7(6) 2_665 2_665
O22 K3 O18 101.3(6) . 2_665
O22 K3 O19 81.6(5) 2_665 2_665
O22 K3 O19 98.4(5) . 2_665
O22 K3 O70 105.4(7) 2_665 2_665
O22 K3 O70 74.6(7) . 2_665
O18 K3 O18 180.0 2_665 .
O19 K3 O18 60.1(6) . .
O19 K3 O18 119.9(6) 2_665 .
O19 K3 O19 180.0 2_665 .
O19 K3 O70 119.6(6) 2_665 .
O19 K3 O70 60.4(6) . .
O70 K3 O18 61.1(6) 2_665 .
O70 K3 O18 118.9(6) . .
O70 K3 O70 180.0 2_665 .
C960 O20 K3 110.7(18) 2_665 .
C960 O20 C955 100(2) 2_665 .
C955 O20 K3 110(2) . .
C957 O21 K3 123(2) . .
C957 O21 C956 120(2) . .
C956 O21 K3 110.5(15) . .
C958 O22 K3 113.8(13) . .
C958 O22 C959 114.2(14) . .
C959 O22 K3 116.5(11) . .
K3 C957 H95A 100.7 . .
K3 C957 H95B 144.6 . .
O21 C957 K3 40.5(16) . .
O21 C957 H95A 108.5 . .
O21 C957 H95B 108.5 . .
O21 C957 C958 115(2) . .
H95A C957 H95B 107.5 . .
C958 C957 K3 81.6(13) . .
C958 C957 H95A 108.5 . .
C958 C957 H95B 108.5 . .
O22 C958 C957 111(2) . .
O22 C958 H95C 109.4 . .
O22 C958 H95D 109.4 . .
C957 C958 H95C 109.4 . .
C957 C958 H95D 109.4 . .
H95C C958 H95D 108.0 . .
O22 C959 H95E 110.8 . .
O22 C959 H95F 110.8 . .
O22 C959 C960 104.6(18) . .
H95E C959 H95F 108.9 . .
C960 C959 H95E 110.8 . .
C960 C959 H95F 110.8 . .
O20 C960 C959 113(2) 2_665 .
O20 C960 H96A 109.1 2_665 .
O20 C960 H96B 109.1 2_665 .
C959 C960 H96A 109.1 . .
C959 C960 H96B 109.1 . .
H96A C960 H96B 107.8 . .
C951 O18 K3 109.3(16) . .
C952 O18 K3 112.4(17) . .
C952 O18 C951 114.9(18) . .
C953 O19 K3 104(3) . .
C953 O19 C954 122(3) . .
C954 O19 K3 105.6(14) . .
H95G C950 H95H 107.4 . .
C951 C950 H95G 108.3 . .
C951 C950 H95H 108.3 . .
O70 C950 H95G 108.3 2_665 .
O70 C950 H95H 108.3 2_665 .
O70 C950 C951 116(3) 2_665 .
O18 C951 C950 112.8(17) . .
O18 C951 H95I 109.0 . .
O18 C951 H95J 109.0 . .
C950 C951 H95I 109.0 . .
C950 C951 H95J 109.0 . .
H95I C951 H95J 107.8 . .
O18 C952 H95K 112.3 . .
O18 C952 H95L 112.3 . .
O18 C952 C953 98(4) . .
H95K C952 H95L 109.9 . .
C953 C952 H95K 112.3 . .
C953 C952 H95L 112.3 . .
O19 C953 C952 110(3) . .
O19 C953 H95M 109.7 . .
O19 C953 H95N 109.7 . .
C952 C953 H95M 109.7 . .
C952 C953 H95N 109.7 . .
H95M C953 H95N 108.2 . .
O14 K2 O14 180.0 . 2_766
O14 K2 O15 95.3(3) 2_766 .
O14 K2 O15 95.3(3) . 2_766
O14 K2 O15 84.7(3) 2_766 2_766
O14 K2 O15 84.7(3) . .
O14 K2 O16 87.7(4) 2_766 2_766
O14 K2 O16 92.3(4) 2_766 .
O14 K2 O16 87.7(4) . .
O14 K2 O16 92.3(4) . 2_766
O14 K2 O17 81.4(3) 2_766 2_766
O14 K2 O17 81.4(3) . .
O14 K2 O17 98.6(3) 2_766 .
O14 K2 O17 98.6(3) . 2_766
O14 K2 C922 81.5(4) . .
O14 K2 C922 98.5(4) 2_766 .
O14 K2 C922 98.5(4) . 2_766
O14 K2 C922 81.5(4) 2_766 2_766
O14 K2 C923 81.8(5) 2_766 2_766
O14 K2 C923 81.8(5) . .
O14 K2 C923 98.2(5) 2_766 .
O14 K2 C923 98.2(5) . 2_766
O15 K2 O15 180.0 2_766 .
O15 K2 O17 58.5(5) . 2_766
O15 K2 O17 121.5(5) 2_766 2_766
O15 K2 O17 121.5(5) . .
O15 K2 O17 58.5(5) 2_766 .
O15 K2 C922 39.1(4) . .
O15 K2 C922 140.9(4) . 2_766
O15 K2 C922 140.9(4) 2_766 .
O15 K2 C922 39.1(4) 2_766 2_766
O15 K2 C923 98.6(4) 2_766 .
O15 K2 C923 81.4(4) . .
O15 K2 C923 81.4(4) 2_766 2_766
O15 K2 C923 98.6(4) . 2_766
O16 K2 O15 119.3(4) 2_766 .
O16 K2 O15 60.7(4) 2_766 2_766
O16 K2 O15 119.3(4) . 2_766
O16 K2 O15 60.7(4) . .
O16 K2 O16 180.0(6) 2_766 .
O16 K2 O17 117.8(5) . 2_766
O16 K2 O17 62.2(5) . .
O16 K2 O17 117.8(5) 2_766 .
O16 K2 O17 62.2(5) 2_766 2_766
O16 K2 C922 22.2(3) . .
O16 K2 C922 157.8(3) . 2_766
O16 K2 C922 22.2(3) 2_766 2_766
O16 K2 C922 157.8(3) 2_766 .
O16 K2 C923 22.0(4) 2_766 2_766
O16 K2 C923 22.0(4) . .
O16 K2 C923 158.0(4) . 2_766
O16 K2 C923 158.0(4) 2_766 .
O17 K2 O17 180.0 . 2_766
O17 K2 C922 97.4(5) . 2_766
O17 K2 C922 82.6(5) . .
O17 K2 C922 97.4(5) 2_766 .
O17 K2 C922 82.6(5) 2_766 2_766
O17 K2 C923 139.5(5) 2_766 .
O17 K2 C923 40.5(5) 2_766 2_766
O17 K2 C923 139.5(5) . 2_766
O17 K2 C923 40.5(5) . .
C922 K2 C922 180.0 2_766 .
C923 K2 C922 42.3(4) . .
C923 K2 C922 137.7(4) . 2_766
C923 K2 C922 42.3(4) 2_766 2_766
C923 K2 C922 137.7(4) 2_766 .
C923 K2 C923 180.0 . 2_766
C916 O14 K2 127.3(9) . .
C919 O14 K2 128.1(9) . .
C919 O14 C916 103.1(11) . .
C920 O15 K2 114.4(10) . .
C920 O15 C921 109.9(13) . .
C921 O15 K2 114.5(10) . .
C922 O16 K2 109.0(12) . .
C923 O16 K2 108.8(13) . .
C923 O16 C922 129.9(18) . .
C924 O17 K2 117.5(11) . .
C925 O17 K2 113.6(11) . .
C925 O17 C924 104.3(13) . .
O14 C916 H91M 110.4 . .
O14 C916 H91N 110.4 . .
H91M C916 H91N 108.6 . .
C917 C916 O14 106.5(15) . .
C917 C916 H91M 110.4 . .
C917 C916 H91N 110.4 . .
C916 C917 H91O 110.2 . .
C916 C917 H91P 110.2 . .
C916 C917 C918 107.6(18) . .
H91O C917 H91P 108.5 . .
C918 C917 H91O 110.2 . .
C918 C917 H91P 110.2 . .
C917 C918 H91Q 110.7 . .
C917 C918 H91R 110.7 . .
H91Q C918 H91R 108.8 . .
C919 C918 C917 105.1(18) . .
C919 C918 H91Q 110.7 . .
C919 C918 H91R 110.7 . .
O14 C919 H91S 108.5 . .
O14 C919 H91T 108.5 . .
C918 C919 O14 114.9(18) . .
C918 C919 H91S 108.5 . .
C918 C919 H91T 108.5 . .
H91S C919 H91T 107.5 . .
O15 C920 H92A 109.5 . .
O15 C920 H92B 109.5 . .
O15 C920 C925 110.6(12) . 2_766
H92A C920 H92B 108.1 . .
C925 C920 H92A 109.5 2_766 .
C925 C920 H92B 109.5 2_766 .
O15 C921 H92C 111.6 . .
O15 C921 H92D 111.6 . .
O15 C921 C922 100.7(16) . .
H92C C921 H92D 109.4 . .
C922 C921 H92C 111.6 . .
C922 C921 H92D 111.6 . .
K2 C922 H92E 156.2 . .
K2 C922 H92F 88.2 . .
O16 C922 K2 48.8(10) . .
O16 C922 C921 117(2) . .
O16 C922 H92E 108.1 . .
O16 C922 H92F 108.1 . .
C921 C922 K2 82.8(12) . .
C921 C922 H92E 108.1 . .
C921 C922 H92F 108.1 . .
H92E C922 H92F 107.3 . .
K2 C923 H92G 94.8 . .
K2 C923 H92H 151.8 . .
O16 C923 K2 49.2(11) . .
O16 C923 H92G 105.8 . .
O16 C923 H92H 105.8 . .
O16 C923 C924 126(2) . .
H92G C923 H92H 106.2 . .
C924 C923 K2 85.9(14) . .
C924 C923 H92G 105.8 . .
C924 C923 H92H 105.8 . .
O17 C924 C923 102.3(17) . .
O17 C924 H92I 111.3 . .
O17 C924 H92J 111.3 . .
C923 C924 H92I 111.3 . .
C923 C924 H92J 111.3 . .
H92I C924 H92J 109.2 . .
O17 C925 C920 104.9(12) . 2_766
O17 C925 H92K 110.8 . .
O17 C925 H92L 110.8 . .
C920 C925 H92K 110.8 2_766 .
C920 C925 H92L 110.8 2_766 .
H92K C925 H92L 108.8 . .
O20 C955 H95O 114.1 . .
O20 C955 H95P 114.1 . .
H95O C955 H95P 111.3 . .
C956 C955 O20 87(2) . .
C956 C955 H95O 114.1 . .
C956 C955 H95P 114.1 . .
K3 C954 H95Q 91.9 . .
K3 C954 H95R 155.0 . .
O19 C954 K3 50.8(10) . .
O19 C954 H95Q 106.5 . .
O19 C954 H95R 106.5 . .
H95Q C954 H95R 106.5 . .
C961 C954 K3 83.4(15) . .
C961 C954 O19 123(3) . .
C961 C954 H95Q 106.5 . .
C961 C954 H95R 106.5 . .
C950 O70 K3 115.3(17) 2_665 .
C961 O70 K3 120.7(18) . .
K3 C956 H95S 89.7 . .
K3 C956 H95T 154.1 . .
O21 C956 K3 45.6(11) . .
O21 C956 H95S 109.2 . .
O21 C956 H95T 109.2 . .
C955 C956 K3 81.4(18) . .
C955 C956 O21 112(2) . .
C955 C956 H95S 109.2 . .
C955 C956 H95T 109.2 . .
H95S C956 H95T 107.9 . .
C954 C961 H96C 110.1 . .
C954 C961 H96D 110.1 . .
O70 C961 C954 108(3) . .
O70 C961 H96C 110.1 . .
O70 C961 H96D 110.1 . .
H96C C961 H96D 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O3 2.328(5) .
Ce1 O4 2.250(6) .
Ce1 O5 2.357(4) .
Ce1 O6 2.295(4) .
Ce1 O11 2.630(6) .
Ce1 O12 2.587(6) .
K1 O1 2.952(5) .
K1 C2A 3.215(6) .
K1 C3A 3.092(6) .
K1 C4A 3.334(6) .
K1 O5 2.953(5) .
K1 C5 3.174(7) .
K1 C6 3.108(7) .
K1 C7 3.316(7) .
K1 C41 3.060(5) .
K1 C51 3.090(5) .
K1 C423 3.207(9) .
K1 C521 3.268(8) .
O1 Ce2 2.359(4) .
O1 C41 1.352(7) .
C1 H1 0.9800 .
C1 C2 1.548(10) .
C1 C10 1.520(12) .
C1 C20 1.531(13) .
C1A H1A 0.9800 .
C1A C2A 1.530(7) .
C1A C50 1.560(8) .
C1A C60 1.512(7) .
C2 C3 1.402(11) .
C2 C7 1.370(11) .
Ce2 O2 2.314(4) .
Ce2 O7 2.297(4) .
Ce2 O8 2.239(4) .
Ce2 O9 2.604(5) .
Ce2 O10 2.603(4) .
O2 C31 1.306(7) .
C2A C3A 1.386(9) .
C2A C7A 1.388(9) .
C3 H3 0.9300 .
C3 C4 1.389(9) .
O3 C11 1.293(10) .
C3A H3A 0.9300 .
C3A C4A 1.416(8) .
O4 C21 1.340(9) .
C4 H4 0.9300 .
C4 C5 1.406(10) .
C4A H4A 0.9300 .
C4A C5A 1.393(9) .
O5 C51 1.366(8) .
C5 C6 1.372(10) .
C5 C8 1.523(8) .
C5A C6A 1.373(9) .
C5A C8A 1.549(7) .
C6 H6 0.9300 .
C6 C7 1.401(9) .
O6 C61 1.309(8) .
C6A H6A 0.9300 .
C6A C7A 1.399(7) .
O7 C71 1.314(7) .
C7 H7 0.9300 .
C7A H7A 0.9300 .
O8 C80 1.349(7) .
C8 H8 0.9800 .
C8 C30 1.535(8) .
C8 C40 1.551(9) .
C8A H8A 0.9800 .
C8A C70 1.549(9) .
C8A C85 1.486(9) .
O9 C900 1.466(12) .
O9 C903 1.464(9) .
O10 C904 1.478(8) .
O10 C907 1.431(8) .
C10 C11 1.459(14) .
C10 C15 1.350(12) .
O11 C908 1.397(11) .
O11 C911 1.447(11) .
C11 C12 1.413(12) .
O12 C912 1.458(14) .
O12 C915 1.477(13) .
C12 C13 1.361(17) .
C12 C120 1.54(2) .
C13 H13 0.9300 .
C13 C14 1.37(2) .
C14 C15 1.397(16) .
C14 C140 1.553(19) .
C15 H15 0.9300 .
C20 C21 1.422(11) .
C20 C25 1.376(13) .
C21 C22 1.395(12) .
C22 C23 1.374(13) .
C22 C220 1.549(12) .
C23 H23 0.9300 .
C23 C24 1.404(15) .
C24 C25 1.356(16) .
C24 C240 1.556(16) .
C25 H25 0.9300 .
C30 C31 1.455(9) .
C30 C35 1.338(11) .
C31 C32 1.396(9) .
C32 C33 1.365(11) .
C32 C320 1.576(10) .
C33 H33 0.9300 .
C33 C34 1.384(12) .
C34 C35 1.372(11) .
C34 C340 1.547(14) .
C35 H35 0.9300 .
C40 C41 1.396(9) .
C40 C45 1.403(9) .
C41 C42 1.451(9) .
C42 C43 1.399(9) .
C42 C420 1.526(10) .
C43 H43 0.9300 .
C43 C44 1.373(11) .
C44 C45 1.392(11) .
C44 C440 1.519(11) .
C45 H45 0.9300 .
C50 C51 1.406(8) .
C50 C55 1.361(9) .
C51 C52 1.438(9) .
C52 C53 1.383(11) .
C52 C520 1.535(10) .
C53 H53 0.9300 .
C53 C54 1.414(10) .
C54 C55 1.384(10) .
C54 C540 1.503(11) .
C55 H55 0.9300 .
C60 C61 1.439(8) .
C60 C65 1.383(9) .
C61 C62 1.427(9) .
C62 C63 1.406(11) .
C62 C620 1.549(10) .
C63 H63 0.9300 .
C63 C64 1.385(10) .
C64 C65 1.363(9) .
C64 C640 1.522(11) .
C65 H65 0.9300 .
C70 C71 1.415(10) .
C70 C75 1.381(8) .
C71 C72 1.418(9) .
C72 C73 1.410(11) .
C72 C720 1.559(11) .
C73 H73 0.9300 .
C73 C74 1.318(13) .
C74 C75 1.395(10) .
C74 C740 1.525(12) .
C75 H75 0.9300 .
C80 C81 1.404(10) .
C80 C85 1.412(9) .
C81 C82 1.388(9) .
C81 C820 1.537(10) .
C82 H82 0.9300 .
C82 C83 1.410(10) .
C83 C84 1.395(11) .
C83 C840 1.515(10) .
C84 H84 0.9300 .
C84 C85 1.404(8) .
C120 C121 1.614(15) .
C120 C122 1.515(17) .
C120 C123 1.59(2) .
C121 H12A 0.9600 .
C121 H12B 0.9600 .
C121 H12C 0.9600 .
C122 H12D 0.9600 .
C122 H12E 0.9600 .
C122 H12F 0.9600 .
C123 H12G 0.9600 .
C123 H12H 0.9600 .
C123 H12I 0.9600 .
C140 H14A 0.9600 .
C140 H14B 0.9600 .
C140 H14C 0.9600 .
C220 C221 1.542(13) .
C220 C222 1.553(13) .
C220 C223 1.554(13) .
C221 H22A 0.9600 .
C221 H22B 0.9600 .
C221 H22C 0.9600 .
C222 H22D 0.9600 .
C222 H22E 0.9600 .
C222 H22F 0.9600 .
C223 H22G 0.9600 .
C223 H22H 0.9600 .
C223 H22I 0.9600 .
C240 H24A 0.9600 .
C240 H24B 0.9600 .
C240 H24C 0.9600 .
C320 C321 1.541(12) .
C320 C322 1.487(13) .
C320 C323 1.518(11) .
C321 H32A 0.9600 .
C321 H32B 0.9600 .
C321 H32C 0.9600 .
C322 H32D 0.9600 .
C322 H32E 0.9600 .
C322 H32F 0.9600 .
C323 H32G 0.9600 .
C323 H32H 0.9600 .
C323 H32I 0.9600 .
C340 H34A 0.9600 .
C340 H34B 0.9600 .
C340 H34C 0.9600 .
C420 C421 1.540(10) .
C420 C422 1.532(10) .
C420 C423 1.544(10) .
C421 H42A 0.9600 .
C421 H42B 0.9600 .
C421 H42C 0.9600 .
C422 H42D 0.9600 .
C422 H42E 0.9600 .
C422 H42F 0.9600 .
C423 H42G 0.9600 .
C423 H42H 0.9600 .
C423 H42I 0.9600 .
C440 H44A 0.9600 .
C440 H44B 0.9600 .
C440 H44C 0.9600 .
C520 C521 1.530(10) .
C520 C522 1.527(10) .
C520 C523 1.552(10) .
C521 H52A 0.9600 .
C521 H52B 0.9600 .
C521 H52C 0.9600 .
C522 H52D 0.9600 .
C522 H52E 0.9600 .
C522 H52F 0.9600 .
C523 H52G 0.9600 .
C523 H52H 0.9600 .
C523 H52I 0.9600 .
C540 H54A 0.9600 .
C540 H54B 0.9600 .
C540 H54C 0.9600 .
C620 C621 1.563(11) .
C620 C622 1.640(11) .
C620 C623 1.530(12) .
C621 H62A 0.9600 .
C621 H62B 0.9600 .
C621 H62C 0.9600 .
C622 H62D 0.9600 .
C622 H62E 0.9600 .
C622 H62F 0.9600 .
C623 H62G 0.9600 .
C623 H62H 0.9600 .
C623 H62I 0.9600 .
C640 H64A 0.9600 .
C640 H64B 0.9600 .
C640 H64C 0.9600 .
C720 C721 1.518(12) .
C720 C722 1.506(11) .
C720 C723 1.525(11) .
C721 H72A 0.9600 .
C721 H72B 0.9600 .
C721 H72C 0.9600 .
C722 H72D 0.9600 .
C722 H72E 0.9600 .
C722 H72F 0.9600 .
C723 H72G 0.9600 .
C723 H72H 0.9600 .
C723 H72I 0.9600 .
C740 H74A 0.9600 .
C740 H74B 0.9600 .
C740 H74C 0.9600 .
C820 C821 1.526(12) .
C820 C822 1.550(10) .
C820 C823 1.533(11) .
C821 H82A 0.9600 .
C821 H82B 0.9600 .
C821 H82C 0.9600 .
C822 H82D 0.9600 .
C822 H82E 0.9600 .
C822 H82F 0.9600 .
C823 H82G 0.9600 .
C823 H82H 0.9600 .
C823 H82I 0.9600 .
C840 H84A 0.9600 .
C840 H84B 0.9600 .
C840 H84C 0.9600 .
C900 H90A 0.9700 .
C900 H90B 0.9700 .
C900 C901 1.449(13) .
C901 H90C 0.9700 .
C901 H90D 0.9700 .
C901 C902 1.547(17) .
C902 H90E 0.9700 .
C902 H90F 0.9700 .
C902 C903 1.498(11) .
C903 H90G 0.9700 .
C903 H90H 0.9700 .
C904 H90I 0.9700 .
C904 H90J 0.9700 .
C904 C905 1.490(9) .
C905 H90K 0.9700 .
C905 H90L 0.9700 .
C905 C906 1.529(11) .
C906 H90M 0.9700 .
C906 H90N 0.9700 .
C906 C907 1.455(12) .
C907 H90O 0.9700 .
C907 H90P 0.9700 .
C908 H90Q 0.9700 .
C908 H90R 0.9700 .
C908 C909 1.415(15) .
C909 H90S 0.9700 .
C909 H90T 0.9700 .
C909 C910 1.500(18) .
C910 H91A 0.9700 .
C910 H91B 0.9700 .
C910 C911 1.482(16) .
C911 H91C 0.9700 .
C911 H91D 0.9700 .
C912 H91E 0.9700 .
C912 H91F 0.9700 .
C912 C913 1.492(18) .
C913 H91G 0.9700 .
C913 H91H 0.9700 .
C913 C914 1.45(3) .
C914 H91I 0.9700 .
C914 H91J 0.9700 .
C914 C915 1.41(3) .
C915 H91K 0.9700 .
C915 H91L 0.9700 .
K3 O20 2.81(3) 2_665
K3 O20 2.81(3) .
K3 O21 2.69(2) 2_665
K3 O21 2.69(2) .
K3 O22 2.736(12) .
K3 O22 2.736(12) 2_665
K3 O18 2.881(19) 2_665
K3 O18 2.881(19) .
K3 O19 2.830(17) 2_665
K3 O19 2.830(17) .
K3 O70 2.85(2) .
K3 O70 2.85(2) 2_665
O20 C960 1.41(3) 2_665
O20 C955 1.50(2) .
O21 C957 1.20(4) .
O21 C956 1.52(3) .
O22 C958 1.464(17) .
O22 C959 1.471(14) .
C957 H95A 0.9700 .
C957 H95B 0.9700 .
C957 C958 1.49(2) .
C958 H95C 0.9700 .
C958 H95D 0.9700 .
C959 H95E 0.9700 .
C959 H95F 0.9700 .
C959 C960 1.481(17) .
C960 H96A 0.9700 .
C960 H96B 0.9700 .
O18 C951 1.454(17) .
O18 C952 1.429(17) .
O19 C953 1.445(18) .
O19 C954 1.463(17) .
C950 H95G 0.9700 .
C950 H95H 0.9700 .
C950 C951 1.486(17) .
C950 O70 1.28(3) 2_665
C951 H95I 0.9700 .
C951 H95J 0.9700 .
C952 H95K 0.9700 .
C952 H95L 0.9700 .
C952 C953 1.469(19) .
C953 H95M 0.9700 .
C953 H95N 0.9700 .
K2 O14 2.696(8) .
K2 O14 2.696(8) 2_766
K2 O15 2.798(10) 2_766
K2 O15 2.798(10) .
K2 O16 2.791(14) 2_766
K2 O16 2.791(14) .
K2 O17 2.815(11) .
K2 O17 2.815(11) 2_766
K2 C922 3.51(2) 2_766
K2 C922 3.51(2) .
K2 C923 3.49(2) .
K2 C923 3.49(2) 2_766
O14 C916 1.390(16) .
O14 C919 1.378(17) .
O15 C920 1.344(13) .
O15 C921 1.422(14) .
O16 C922 1.405(14) .
O16 C923 1.384(14) .
O17 C924 1.427(16) .
O17 C925 1.369(19) .
C916 H91M 0.9700 .
C916 H91N 0.9700 .
C916 C917 1.37(2) .
C917 H91O 0.9700 .
C917 H91P 0.9700 .
C917 C918 1.40(3) .
C918 H91Q 0.9700 .
C918 H91R 0.9700 .
C918 C919 1.26(2) .
C919 H91S 0.9700 .
C919 H91T 0.9700 .
C920 H92A 0.9700 .
C920 H92B 0.9700 .
C920 C925 1.48(2) 2_766
C921 H92C 0.9700 .
C921 H92D 0.9700 .
C921 C922 1.454(16) .
C922 H92E 0.9700 .
C922 H92F 0.9700 .
C923 H92G 0.9700 .
C923 H92H 0.9700 .
C923 C924 1.491(18) .
C924 H92I 0.9700 .
C924 H92J 0.9700 .
C925 H92K 0.9700 .
C925 H92L 0.9700 .
C955 H95O 0.9700 .
C955 H95P 0.9700 .
C955 C956 1.480(19) .
C954 H95Q 0.9700 .
C954 H95R 0.9700 .
C954 C961 1.43(4) .
O70 C961 1.23(3) .
C956 H95S 0.9700 .
C956 H95T 0.9700 .
C961 H96C 0.9700 .
C961 H96D 0.9700 .
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_4
Ce1 O3 C11 C10 20.1(18) . .
Ce1 O3 C11 C12 -160.7(9) . .
Ce1 O4 C21 C20 -32.4(13) . .
Ce1 O4 C21 C22 148.3(8) . .
Ce1 O5 C51 K1 -150.9(3) . .
Ce1 O5 C51 C50 -64.8(6) . .
Ce1 O5 C51 C52 116.3(5) . .
Ce1 O6 C61 C60 -6.8(15) . .
Ce1 O6 C61 C62 172.2(7) . .
Ce1 O11 C908 C909 -178.4(8) . .
Ce1 O11 C911 C910 160.6(6) . .
Ce1 O12 C912 C913 -179.4(12) . .
Ce1 O12 C915 C914 171(2) . .
K1 O1 C41 C40 89.5(5) . .
K1 O1 C41 C42 -90.4(5) . .
K1 C2A C3A C4A -81.6(6) . .
K1 C2A C7A C6A 69.2(6) . .
K1 C3A C4A C5A -81.4(5) . .
K1 C4 C5 C6 -73.1(6) . .
K1 C4 C5 C8 102.4(6) . .
K1 C4A C5A C6A -67.5(5) . .
K1 C4A C5A C8A 103.1(5) . .
K1 O5 C51 C50 86.1(5) . .
K1 O5 C51 C52 -92.8(5) . .
K1 C5 C6 C7 -78.9(6) . .
K1 C5 C8 C30 173.1(5) . .
K1 C5 C8 C40 49.2(5) . .
K1 C6 C7 C2 -76.5(7) . .
K1 C41 C42 C43 107.9(5) . .
K1 C41 C42 C420 -73.6(6) . .
K1 C50 C51 O5 -71.9(4) . .
K1 C50 C51 C52 107.0(5) . .
K1 C50 C55 C54 -67.1(7) . .
K1 C51 C52 C53 106.0(5) . .
K1 C51 C52 C520 -71.6(6) . .
O1 C41 C42 C43 -177.1(5) . .
O1 C41 C42 C420 1.3(8) . .
C1 C2 C3 C4 -168.1(7) . .
C1 C2 C7 K1 101.9(7) . .
C1 C2 C7 C6 167.3(7) . .
C1 C10 C11 O3 2.4(13) . .
C1 C10 C11 C12 -176.9(9) . .
C1 C10 C15 C14 177.1(12) . .
C1 C20 C21 O4 -3.3(10) . .
C1 C20 C21 C22 176.1(7) . .
C1 C20 C25 C24 178.3(10) . .
C1A C2A C3A K1 -89.8(5) . .
C1A C2A C3A C4A -171.4(5) . .
C1A C2A C7A C6A 172.3(5) . .
C1A C50 C51 K1 66.0(5) . .
C1A C50 C51 O5 -5.9(7) . .
C1A C50 C51 C52 173.0(5) . .
C1A C50 C55 C54 -173.0(5) . .
C1A C60 C61 O6 0.3(9) . .
C1A C60 C61 C62 -178.8(6) . .
C1A C60 C65 C64 -178.2(7) . .
C2 C1 C10 C11 125.3(9) . .
C2 C1 C10 C15 -54.0(13) . .
C2 C1 C20 C21 -119.8(8) . .
C2 C1 C20 C25 58.5(11) . .
C2 C3 C4 K1 59.4(7) . .
C2 C3 C4 C5 1.0(11) . .
Ce2 O1 C41 K1 -154.2(3) . .
Ce2 O1 C41 C40 -64.7(6) . .
Ce2 O1 C41 C42 115.4(5) . .
Ce2 O2 C31 C30 -12.2(14) . .
Ce2 O2 C31 C32 168.9(7) . .
Ce2 O7 C71 C70 29.6(11) . .
Ce2 O7 C71 C72 -151.5(6) . .
Ce2 O8 C80 C81 157.0(6) . .
Ce2 O8 C80 C85 -23.2(12) . .
Ce2 O9 C900 C901 172.1(8) . .
Ce2 O9 C903 C902 165.0(6) . .
Ce2 O10 C904 C905 -169.1(6) . .
Ce2 O10 C907 C906 154.1(6) . .
O2 C31 C32 C33 -179.8(7) . .
O2 C31 C32 C320 -1.6(12) . .
C2A C1A C50 K1 -44.0(4) . .
C2A C1A C50 C51 -97.0(6) . .
C2A C1A C50 C55 80.4(6) . .
C2A C1A C60 C61 150.2(6) . .
C2A C1A C60 C65 -29.8(10) . .
C2A C3A C4A K1 79.1(5) . .
C2A C3A C4A C5A -2.3(9) . .
C3 C2 C7 K1 -67.7(7) . .
C3 C2 C7 C6 -2.3(11) . .
C3 C4 C5 K1 69.2(7) . .
C3 C4 C5 C6 -3.9(10) . .
C3 C4 C5 C8 171.5(6) . .
O3 C11 C12 C13 177.2(11) . .
O3 C11 C12 C120 -2.4(16) . .
C3A C2A C7A C6A -3.2(9) . .
C3A C4A C5A C6A -1.0(9) . .
C3A C4A C5A C8A 169.6(5) . .
O4 C21 C22 C23 -174.5(8) . .
O4 C21 C22 C220 3.3(12) . .
C4 C5 C6 K1 82.7(6) . .
C4 C5 C6 C7 3.8(10) . .
C4 C5 C8 C30 75.7(8) . .
C4 C5 C8 C40 -48.2(8) . .
C4A C5A C6A C7A 2.1(9) . .
C4A C5A C8A C70 159.3(5) . .
C4A C5A C8A C85 25.6(7) . .
O5 C51 C52 C53 -179.0(5) . .
O5 C51 C52 C520 3.4(8) . .
C5 C6 C7 K1 75.7(6) . .
C5 C6 C7 C2 -0.8(11) . .
C5 C8 C30 C31 151.9(6) . .
C5 C8 C30 C35 -24.2(11) . .
C5 C8 C40 C41 -93.0(6) . .
C5 C8 C40 C45 82.1(7) . .
C5A C6A C7A C2A 0.0(9) . .
C5A C8A C70 C71 118.8(6) . .
C5A C8A C70 C75 -62.2(7) . .
C5A C8A C85 C80 -121.6(6) . .
C5A C8A C85 C84 57.9(7) . .
C6 C5 C8 C30 -108.9(7) . .
C6 C5 C8 C40 127.2(7) . .
O6 C61 C62 C63 177.6(7) . .
O6 C61 C62 C620 -4.0(11) . .
C6A C5A C8A C70 -30.3(7) . .
C6A C5A C8A C85 -164.0(5) . .
O7 C71 C72 C73 175.1(6) . .
O7 C71 C72 C720 -6.7(9) . .
C7 C2 C3 C4 2.2(11) . .
C7A C2A C3A K1 85.9(5) . .
C7A C2A C3A C4A 4.3(9) . .
O8 C80 C81 C82 -173.1(6) . .
O8 C80 C81 C820 4.5(10) . .
O8 C80 C85 C8A -3.3(8) . .
O8 C80 C85 C84 177.1(6) . .
C8 C5 C6 K1 -93.0(6) . .
C8 C5 C6 C7 -171.8(6) . .
C8 C30 C31 O2 1.8(9) . .
C8 C30 C31 C32 -179.2(7) . .
C8 C30 C35 C34 178.9(9) . .
C8 C40 C41 K1 64.9(5) . .
C8 C40 C41 O1 -9.7(8) . .
C8 C40 C41 C42 170.2(5) . .
C8 C40 C45 C44 -169.7(6) . .
C8A C5A C6A C7A -168.5(5) . .
C8A C70 C71 O7 1.4(8) . .
C8A C70 C71 C72 -177.6(5) . .
C8A C70 C75 C74 -178.3(6) . .
O9 C900 C901 C902 27.2(13) . .
O10 C904 C905 C906 5.8(11) . .
C10 C1 C2 C3 -35.2(11) . .
C10 C1 C2 C7 155.1(8) . .
C10 C1 C20 C21 110.6(8) . .
C10 C1 C20 C25 -71.1(11) . .
C10 C11 C12 C13 -3.6(16) . .
C10 C11 C12 C120 176.8(10) . .
O11 C908 C909 C910 16.2(13) . .
C11 C10 C15 C14 -2.2(18) . .
C11 C12 C13 C14 5(2) . .
C11 C12 C120 C121 179.7(11) . .
C11 C12 C120 C122 58.9(15) . .
C11 C12 C120 C123 -58.0(14) . .
O12 C912 C913 C914 8(3) . .
C12 C13 C14 C15 -4(3) . .
C12 C13 C14 C140 176.8(16) . .
C13 C12 C120 C121 0.1(18) . .
C13 C12 C120 C122 -120.7(13) . .
C13 C12 C120 C123 122.4(13) . .
C13 C14 C15 C10 3(2) . .
C15 C10 C11 O3 -178.3(9) . .
C15 C10 C11 C12 2.4(15) . .
C20 C1 C2 C3 -165.5(7) . .
C20 C1 C2 C7 24.8(11) . .
C20 C1 C10 C11 -105.0(10) . .
C20 C1 C10 C15 75.7(11) . .
C20 C21 C22 C23 6.2(12) . .
C20 C21 C22 C220 -176.0(8) . .
C21 C20 C25 C24 -3.3(16) . .
C21 C22 C23 C24 -5.0(15) . .
C21 C22 C220 C221 170.1(9) . .
C21 C22 C220 C222 -66.2(11) . .
C21 C22 C220 C223 52.6(11) . .
C22 C23 C24 C25 -0.4(17) . .
C22 C23 C24 C240 -179.2(12) . .
C23 C22 C220 C221 -12.2(13) . .
C23 C22 C220 C222 111.5(10) . .
C23 C22 C220 C223 -129.7(10) . .
C23 C24 C25 C20 4.7(17) . .
C25 C20 C21 O4 178.3(8) . .
C25 C20 C21 C22 -2.3(12) . .
C30 C8 C40 C41 138.3(6) . .
C30 C8 C40 C45 -46.6(8) . .
C30 C31 C32 C33 1.2(12) . .
C30 C31 C32 C320 179.5(7) . .
C31 C30 C35 C34 3.0(15) . .
C31 C32 C33 C34 0.6(15) . .
C31 C32 C320 C321 -60.9(11) . .
C31 C32 C320 C322 57.7(10) . .
C31 C32 C320 C323 -179.4(8) . .
C32 C33 C34 C35 -0.7(17) . .
C32 C33 C34 C340 178.8(11) . .
C33 C32 C320 C321 117.3(9) . .
C33 C32 C320 C322 -124.1(9) . .
C33 C32 C320 C323 -1.2(13) . .
C33 C34 C35 C30 -1.2(17) . .
C35 C30 C31 O2 178.0(7) . .
C35 C30 C31 C32 -3.0(11) . .
C40 C8 C30 C31 -84.2(7) . .
C40 C8 C30 C35 99.8(9) . .
C40 C41 C42 C43 3.0(8) . .
C40 C41 C42 C420 -178.6(6) . .
C41 C40 C45 C44 5.3(10) . .
C41 C42 C43 C44 -1.1(9) . .
C41 C42 C420 C421 -68.0(8) . .
C41 C42 C420 C422 171.9(6) . .
C41 C42 C420 C423 50.1(8) . .
C42 C43 C44 C45 1.3(10) . .
C42 C43 C44 C440 -175.5(7) . .
C42 C420 C423 K1 5.2(6) . .
C43 C42 C420 C421 110.4(7) . .
C43 C42 C420 C422 -9.7(9) . .
C43 C42 C420 C423 -131.5(6) . .
C43 C44 C45 C40 -3.3(10) . .
C45 C40 C41 K1 -110.3(5) . .
C45 C40 C41 O1 175.1(5) . .
C45 C40 C41 C42 -5.0(9) . .
C50 C1A C2A K1 50.2(5) . .
C50 C1A C2A C3A 124.5(6) . .
C50 C1A C2A C7A -50.8(7) . .
C50 C1A C60 C61 -85.5(7) . .
C50 C1A C60 C65 94.5(7) . .
C50 C51 C52 C53 2.1(8) . .
C50 C51 C52 C520 -175.5(5) . .
C51 C50 C55 C54 4.5(9) . .
C51 C52 C53 C54 0.4(9) . .
C51 C52 C520 C521 53.3(8) . .
C51 C52 C520 C522 174.1(6) . .
C51 C52 C520 C523 -68.3(8) . .
C52 C53 C54 C55 -0.5(10) . .
C52 C53 C54 C540 -177.2(7) . .
C52 C520 C521 K1 -1.6(7) . .
C53 C52 C520 C521 -124.2(7) . .
C53 C52 C520 C522 -3.5(9) . .
C53 C52 C520 C523 114.2(7) . .
C53 C54 C55 C50 -2.0(9) . .
C55 C50 C51 K1 -111.5(5) . .
C55 C50 C51 O5 176.6(5) . .
C55 C50 C51 C52 -4.5(8) . .
C60 C1A C2A K1 175.4(5) . .
C60 C1A C2A C3A -110.3(7) . .
C60 C1A C2A C7A 74.4(8) . .
C60 C1A C50 K1 -173.7(4) . .
C60 C1A C50 C51 133.3(5) . .
C60 C1A C50 C55 -49.3(7) . .
C60 C61 C62 C63 -3.4(11) . .
C60 C61 C62 C620 175.0(6) . .
C61 C60 C65 C64 1.8(12) . .
C61 C62 C63 C64 2.8(13) . .
C61 C62 C620 C621 62.3(9) . .
C61 C62 C620 C622 177.5(7) . .
C61 C62 C620 C623 -60.8(9) . .
C62 C63 C64 C65 0.3(14) . .
C62 C63 C64 C640 -179.0(9) . .
C63 C62 C620 C621 -119.3(9) . .
C63 C62 C620 C622 -4.1(11) . .
C63 C62 C620 C623 117.6(9) . .
C63 C64 C65 C60 -2.6(13) . .
C65 C60 C61 O6 -179.7(6) . .
C65 C60 C61 C62 1.3(10) . .
C70 C8A C85 C80 106.1(6) . .
C70 C8A C85 C84 -74.3(7) . .
C70 C71 C72 C73 -6.0(9) . .
C70 C71 C72 C720 172.2(6) . .
C71 C70 C75 C74 0.6(10) . .
C71 C72 C73 C74 5.2(11) . .
C71 C72 C720 C721 -59.1(9) . .
C71 C72 C720 C722 65.6(8) . .
C71 C72 C720 C723 -174.7(7) . .
C72 C73 C74 C75 -1.3(12) . .
C72 C73 C74 C740 179.1(8) . .
C73 C72 C720 C721 118.9(8) . .
C73 C72 C720 C722 -116.4(8) . .
C73 C72 C720 C723 3.2(10) . .
C73 C74 C75 C70 -1.8(11) . .
C75 C70 C71 O7 -177.6(5) . .
C75 C70 C71 C72 3.5(9) . .
C80 C81 C82 C83 -6.5(10) . .
C80 C81 C820 C821 173.1(7) . .
C80 C81 C820 C822 -67.2(8) . .
C80 C81 C820 C823 53.2(9) . .
C81 C80 C85 C8A 176.5(6) . .
C81 C80 C85 C84 -3.1(9) . .
C81 C82 C83 C84 1.6(11) . .
C81 C82 C83 C840 -179.0(8) . .
C82 C81 C820 C821 -9.4(10) . .
C82 C81 C820 C822 110.3(7) . .
C82 C81 C820 C823 -129.3(8) . .
C82 C83 C84 C85 2.7(11) . .
C83 C84 C85 C8A 178.5(6) . .
C83 C84 C85 C80 -2.0(10) . .
C85 C8A C70 C71 -106.7(6) . .
C85 C8A C70 C75 72.3(7) . .
C85 C80 C81 C82 7.1(9) . .
C85 C80 C81 C820 -175.3(6) . .
C120 C12 C13 C14 -175.6(15) . .
C140 C14 C15 C10 -178.2(16) . .
C220 C22 C23 C24 177.2(10) . .
C240 C24 C25 C20 -176.6(11) . .
C320 C32 C33 C34 -177.7(10) . .
C340 C34 C35 C30 179.4(11) . .
C420 C42 C43 C44 -179.6(6) . .
C421 C420 C423 K1 122.6(5) . .
C422 C420 C423 K1 -120.0(5) . .
C440 C44 C45 C40 173.5(7) . .
C520 C52 C53 C54 178.0(6) . .
C522 C520 C521 K1 -124.2(5) . .
C523 C520 C521 K1 119.2(5) . .
C540 C54 C55 C50 174.7(6) . .
C620 C62 C63 C64 -175.6(8) . .
C640 C64 C65 C60 176.7(8) . .
C720 C72 C73 C74 -172.9(8) . .
C740 C74 C75 C70 177.8(7) . .
C820 C81 C82 C83 175.9(7) . .
C840 C83 C84 C85 -176.7(7) . .
C900 O9 C903 C902 -15.2(9) . .
C900 C901 C902 C903 -35.1(12) . .
C901 C902 C903 O9 29.3(10) . .
C903 O9 C900 C901 -7.6(11) . .
C904 O10 C907 C906 -33.3(10) . .
C904 C905 C906 C907 -25.6(11) . .
C905 C906 C907 O10 35.9(10) . .
C907 O10 C904 C905 16.7(10) . .
C908 O11 C911 C910 -20.7(11) . .
C908 C909 C910 C911 -28.0(14) . .
C909 C910 C911 O11 29.2(12) . .
C911 O11 C908 C909 2.8(12) . .
C912 O12 C915 C914 -9(3) . .
C912 C913 C914 C915 -15(5) . .
C913 C914 C915 O12 15(4) . .
C915 O12 C912 C913 0.5(18) . .
K3 O20 C955 C956 -72(3) . .
K3 O21 C957 C958 37(4) . .
K3 O21 C956 C955 -52(3) . .
K3 O22 C958 C957 35(3) . .
K3 O22 C959 C960 -47(2) . .
K3 C957 C958 O22 -25(2) . .
K3 O18 C951 C950 -45(3) . .
K3 O18 C952 C953 54(2) . .
K3 O19 C953 C952 68(4) . .
K3 O19 C954 C961 -45(3) . .
K3 C954 C961 O70 25(2) . .
K3 O70 C961 C954 -37(3) . .
O20 C955 C956 K3 46(2) . .
O20 C955 C956 O21 80(3) . .
O21 C957 C958 O22 -48(4) . .
O22 C959 C960 O20 67(3) . 2_665
C957 O21 C956 K3 -151(5) . .
C957 O21 C956 C955 157(4) . .
C958 O22 C959 C960 177(2) . .
C959 O22 C958 C957 172(2) . .
C960 O20 C955 C956 172(2) 2_665 .
O18 C952 C953 O19 -86(4) . .
O19 C954 C961 O70 58(4) . .
C950 O70 C961 C954 -179(3) 2_665 .
C951 O18 C952 C953 180(2) . .
C952 O18 C951 C950 -173(3) . .
C953 O19 C954 K3 -117(4) . .
C953 O19 C954 C961 -162(4) . .
K2 O14 C916 C917 -153.8(14) . .
K2 O14 C919 C918 162(2) . .
K2 O15 C920 C925 48.9(14) . 2_766
K2 O15 C921 C922 -53.2(17) . .
K2 O16 C922 C921 -51.3(19) . .
K2 O16 C923 C924 41(3) . .
K2 O17 C924 C923 41.8(19) . .
K2 O17 C925 C920 -55.0(11) . 2_766
K2 C923 C924 O17 -28.5(14) . .
O14 C916 C917 C918 -17(3) . .
O15 C921 C922 K2 35.9(12) . .
O15 C921 C922 O16 72(2) . .
O16 C923 C924 O17 -59(3) . .
C916 O14 C919 C918 -5(3) . .
C916 C917 C918 C919 14(3) . .
C917 C918 C919 O14 -5(4) . .
C919 O14 C916 C917 13(2) . .
C920 O15 C921 C922 176.4(14) . .
C921 O15 C920 C925 179.4(14) . 2_766
C922 O16 C923 K2 137(2) . .
C922 O16 C923 C924 178(2) . .
C923 O16 C922 K2 -137(2) . .
C923 O16 C922 C921 171.6(19) . .
C924 O17 C925 C920 175.9(13) . 2_766
C925 O17 C924 C923 168.5(14) . .
C954 O19 C953 C952 -173(3) . .
O70 C950 C951 O18 62(4) 2_665 .
C956 O21 C957 K3 148(5) . .
C956 O21 C957 C958 -175(3) . .
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
1 -0.548 -0.105 0.000 5972.5 369.7
