#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:39:24 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/30/7703024.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_7703024
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
'0.5(C124 H144 Ce2 K N4 O8), 0.25(C60 H60 K2 N12), 3(C5 H5 N), 0.5(C6 H14)'
_chemical_formula_sum            'C95 H109 Ce K N8 O4'
_chemical_formula_weight         1606.12
_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
_audit_creation_date             2019-07-09
_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                97.6409(9)
_cell_angle_beta                 103.4543(9)
_cell_angle_gamma                94.2363(6)
_cell_formula_units_Z            4
_cell_length_a                   17.29805(13)
_cell_length_b                   21.51193(16)
_cell_length_c                   25.0448(4)
_cell_measurement_reflns_used    73847
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      75.9930
_cell_measurement_theta_min      3.5060
_cell_volume                     8930.03(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -114.00  -67.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686 -134.0000  132.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega -122.00   -6.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -19.0000  -90.0000 116

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   29.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   38.0000 -120.0000 79

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   29.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   38.0000   90.0000 79

#__ type_ start__ end____ width___ exp.time_
  5 omega  -50.00   29.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   38.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
  6 omega   29.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686 -134.0000  132.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega    1.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686  -99.0000 -180.0000 82

#__ type_ start__ end____ width___ exp.time_
  8 omega   12.00  117.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686   77.0000  -60.0000 105

#__ type_ start__ end____ width___ exp.time_
  9 omega   30.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -60.0000 79

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
 11 omega   87.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   99.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -90.0000 59

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   99.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
 14 omega   87.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
 15 omega   37.00  142.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000   60.0000 105

#__ type_ start__ end____ width___ exp.time_
 16 omega   87.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   60.0000 82

#__ type_ start__ end____ width___ exp.time_
 20 omega   88.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   42.0000   53.6282 90

#__ type_ start__ end____ width___ exp.time_
 21 omega   37.00  142.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000 -120.0000 105

#__ type_ start__ end____ width___ exp.time_
 22 omega   39.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  150.0000 82

#__ type_ start__ end____ width___ exp.time_
 23 omega   41.00  126.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -134.0000  132.0000 85

#__ type_ start__ end____ width___ exp.time_
 24 omega   83.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   64.0000  161.5391 95

#__ type_ start__ end____ width___ exp.time_
 25 omega   41.00  139.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
 26 omega   41.00  139.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000  120.0000 98

#__ type_ start__ end____ width___ exp.time_
 27 omega   87.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -150.0000 91

#__ type_ start__ end____ width___ exp.time_
 28 omega   94.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
 29 omega   30.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  120.0000 79

#__ type_ start__ end____ width___ exp.time_
 30 omega   36.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
 31 omega   87.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
 32 omega   36.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -60.0000 55

#__ type_ start__ end____ width___ exp.time_
 33 omega   30.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -120.0000 79

#__ type_ start__ end____ width___ exp.time_
 34 omega   30.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
 35 omega   39.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -30.0000 82

#__ type_ start__ end____ width___ exp.time_
 36 omega -113.00  -17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000  120.0000 96

#__ type_ start__ end____ width___ exp.time_
 37 omega -113.00  -17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000 -180.0000 96

#__ type_ start__ end____ width___ exp.time_
 38 omega -113.00  -17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000   30.0000 96

#__ type_ start__ end____ width___ exp.time_
 39 omega    1.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686  -99.0000  -30.0000 82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0286758000
_diffrn_orient_matrix_UB_12      0.0280580000
_diffrn_orient_matrix_UB_13      0.0620549000
_diffrn_orient_matrix_UB_21      0.0174474000
_diffrn_orient_matrix_UB_22      0.0655280000
_diffrn_orient_matrix_UB_23      -0.0157245000
_diffrn_orient_matrix_UB_31      -0.0857859000
_diffrn_orient_matrix_UB_32      0.0142196000
_diffrn_orient_matrix_UB_33      0.0006793000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            181100
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.254
_diffrn_reflns_theta_min         3.509
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.762
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
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 light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       plate
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.4897
_exptl_crystal_size_mid          0.2254
_exptl_crystal_size_min          0.0328
_refine_diff_density_max         7.471
_refine_diff_density_min         -2.340
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1985
_refine_ls_number_reflns         37007
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1227P)²+33.7857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2053
_refine_ls_wR_factor_ref         0.2130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32721
_reflns_number_total             37007
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03291f2.cif
_cod_data_source_block           po16002_refinalized_fi
_cod_depositor_comments
'Adding full bibliography for 7703018--7703028.cif.'
_cod_original_cell_volume        8930.03(16)
_cod_database_code               7703024
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C106 H134 Ce2 K O8'
_chemical_oxdiff_usercomment     '@ 120 K WK-K2L2Ce2-pyr'
_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 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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
 C923-C924
 1.35 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N12, C935, C936, C937, C938, C939
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C1A(H1A), C1(H1), C8(H8), C8A(H8A)
4.b Secondary CH2 refined with riding coordinates:
 C976(H97D,H97E), C977(H97F,H97G), C978(H97H,H97I), C979(H97J,H97K)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C4A(H4A), C4(H4), C6A(H6A), C6(H6), C7A(H7A), C7(H7),
 C13(H13), C0AA(H0AA), C23(H23), C25(H25), C33(H33), C35(H35), C43(H43),
 C45(H45), C53(H53), C55(H55), C63(H63), C65(H65), C73(H73), C75(H75), C83(H83),
  C85(H85), C900(H900), C901(H901), C902(H902), C903(H903), C904(H904),
 C905(H905), C906(H906), C907(H907), C908(H908), C909(H909), C910(H910),
 C911(H911), C912(H912), C913(H913), C914(H914), C915(H915), C916(H916),
 C917(H917), C918(H918), C919(H919), C920(H920), C921(H921), C922(H922),
 C923(H923), C924(H924), C925(H925), C926(H926), C927(H927), C928(H928),
 C929(H929), C930(H930), C931(H931), C932(H932), C933(H933), C934(H934),
 C937(H937), C938(H938), C939(H939), C935(H935), C936(H936), C940(H940),
 C941(H941), C942(H942), C943(H943), C944(H944), C945(H945), C946(H946),
 C947(H947), C948(H948), C949(H949), C15(H15), C981(H981), C982(H982),
 C983(H983), C984(H984), C950(H950), C951(H951), C952(H952), C953(H953),
 C954(H954), C960(H960), C961(H961), C962(H962), C963(H963), C964(H964),
 C965(H965), C966(H966), C967(H967), C968(H968), C969(H969), C955(H955),
 C956(H956), C957(H957), C958(H958), C959(H959), C970(H970), C971(H971),
 C972(H972), C973(H973), C974(H974)
4.d Fitted hexagon refined as free rotating group:
 C937(C938,C939,N12,C935,C936)
4.e 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), C975(H97A,H97B,H97C), C980(H98A,H98B,H98C)
;
_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
Ce1 Ce -0.76408(2) 0.54840(2) 0.16519(2) 0.02162(8) Uani 1 1 d . .
Ce2 Ce -0.61590(2) 1.01115(2) 0.16591(2) 0.02032(8) Uani 1 1 d . .
K1 K -0.69947(6) 0.77543(5) 0.14130(4) 0.0259(2) Uani 1 1 d . .
O1 O -0.73763(19) 0.64014(16) 0.12566(14) 0.0238(6) Uani 1 1 d . .
O2 O -0.8999(2) 0.55021(16) 0.16511(15) 0.0263(7) Uani 1 1 d . .
O3 O -0.7263(2) 0.59255(16) 0.25516(15) 0.0277(7) Uani 1 1 d . .
O4 O -0.6343(2) 0.52449(16) 0.17002(15) 0.0263(7) Uani 1 1 d . .
O5 O -0.6713(2) 0.90593(15) 0.12571(14) 0.0244(7) Uani 1 1 d . .
O6 O -0.7418(2) 1.03795(15) 0.17019(14) 0.0251(7) Uani 1 1 d . .
O7 O -0.5929(2) 0.99500(16) 0.25500(14) 0.0249(7) Uani 1 1 d . .
O8 O -0.4811(2) 1.00646(16) 0.16532(14) 0.0253(7) Uani 1 1 d . .
N1 N -0.8243(3) 0.4710(2) 0.06713(18) 0.0292(9) Uani 1 1 d . .
N2 N -0.7734(3) 0.4359(2) 0.20017(19) 0.0304(9) Uani 1 1 d . .
N3 N -0.6229(3) 1.0543(2) 0.06839(18) 0.0291(9) Uani 1 1 d . .
N4 N -0.5763(3) 1.13656(19) 0.20109(18) 0.0282(9) Uani 1 1 d . .
C1A C -0.5113(3) 0.8792(2) 0.16384(19) 0.0202(8) Uani 1 1 d . .
H1A H -0.539994 0.909086 0.182814 0.024 Uiso 1 1 calc R .
C1 C -0.8723(3) 0.6774(2) 0.16518(19) 0.0199(8) Uani 1 1 d . .
H1 H -0.829372 0.654810 0.183930 0.024 Uiso 1 1 calc R .
C2A C -0.5190(3) 0.8182(2) 0.18779(19) 0.0202(8) Uani 1 1 d . .
C2 C -0.8479(3) 0.7472(2) 0.18837(19) 0.0205(8) Uani 1 1 d . .
C3 C -0.8838(3) 0.7948(2) 0.16174(19) 0.0212(8) Uani 1 1 d . .
H3 H -0.926538 0.783981 0.130647 0.025 Uiso 1 1 calc R .
C3A C -0.5036(3) 0.7602(2) 0.16162(19) 0.0216(9) Uani 1 1 d . .
H3A H -0.483674 0.758895 0.130079 0.026 Uiso 1 1 calc R .
C4A C -0.5176(3) 0.7046(2) 0.1823(2) 0.0236(9) Uani 1 1 d . .
H4A H -0.505837 0.666991 0.164562 0.028 Uiso 1 1 calc R .
C4 C -0.8564(3) 0.8580(2) 0.18124(19) 0.0228(9) Uani 1 1 d . .
H4 H -0.882311 0.888711 0.163446 0.027 Uiso 1 1 calc R .
C5 C -0.7914(3) 0.8767(2) 0.22645(18) 0.0201(8) Uani 1 1 d . .
C5A C -0.5486(3) 0.7038(2) 0.22865(19) 0.0212(9) Uani 1 1 d . .
C6A C -0.5632(3) 0.7618(2) 0.25554(19) 0.0215(9) Uani 1 1 d . .
H6A H -0.583421 0.762939 0.286924 0.026 Uiso 1 1 calc R .
C6 C -0.7557(3) 0.8294(2) 0.25382(18) 0.0215(9) Uani 1 1 d . .
H6 H -0.712699 0.840454 0.284658 0.026 Uiso 1 1 calc R .
C7A C -0.5476(3) 0.8176(2) 0.23559(19) 0.0224(9) Uani 1 1 d . .
H7A H -0.556345 0.855576 0.254590 0.027 Uiso 1 1 calc R .
C7 C -0.7843(3) 0.7655(2) 0.23522(19) 0.0215(9) Uani 1 1 d . .
H7 H -0.760496 0.734938 0.254367 0.026 Uiso 1 1 calc R .
C8 C -0.7541(3) 0.9452(2) 0.23914(18) 0.0197(8) Uani 1 1 d . .
H8 H -0.721001 0.948902 0.212603 0.024 Uiso 1 1 calc R .
C8A C -0.5769(3) 0.6404(2) 0.2432(2) 0.0220(9) Uani 1 1 d . .
H8A H -0.628351 0.626728 0.216397 0.026 Uiso 1 1 calc R .
C11 C -0.8013(3) 0.6509(2) 0.08708(19) 0.0212(8) Uani 1 1 d . .
C12 C -0.7992(3) 0.6487(2) 0.0300(2) 0.0227(9) Uani 1 1 d . .
C13 C -0.8686(3) 0.6594(2) -0.0076(2) 0.0259(9) Uani 1 1 d . .
H13 H -0.867554 0.658833 -0.044613 0.031 Uiso 1 1 calc R .
C14 C -0.9399(3) 0.6709(2) 0.0077(2) 0.0263(10) Uani 1 1 d . .
C0AA C -0.9398(3) 0.6740(2) 0.0633(2) 0.0258(9) Uani 1 1 d . .
H0AA H -0.986591 0.681591 0.074063 0.031 Uiso 1 1 calc R .
C16 C -0.8727(3) 0.6661(2) 0.10350(19) 0.0218(9) Uani 1 1 d . .
C20 C -0.9483(3) 0.6497(2) 0.17700(19) 0.0219(9) Uani 1 1 d . .
C21 C -0.9573(3) 0.5832(2) 0.1762(2) 0.0231(9) Uani 1 1 d . .
C22 C -1.0272(3) 0.5560(2) 0.1890(2) 0.0275(10) Uani 1 1 d . .
C23 C -1.0827(3) 0.5956(3) 0.2015(2) 0.0294(10) Uani 1 1 d . .
H23 H -1.128598 0.577546 0.209356 0.035 Uiso 1 1 calc R .
C24 C -1.0734(3) 0.6608(2) 0.2031(2) 0.0306(10) Uani 1 1 d . .
C25 C -1.0054(3) 0.6870(2) 0.1907(2) 0.0278(10) Uani 1 1 d . .
H25 H -0.997681 0.730391 0.191584 0.033 Uiso 1 1 calc R .
C30 C -0.6965(3) 0.9625(2) 0.29636(19) 0.0219(9) Uani 1 1 d . .
C31 C -0.6161(3) 0.9852(2) 0.30049(19) 0.0217(9) Uani 1 1 d . .
C32 C -0.5613(3) 0.9972(2) 0.3539(2) 0.0263(10) Uani 1 1 d . .
C33 C -0.5910(3) 0.9911(2) 0.3998(2) 0.0268(10) Uani 1 1 d . .
H33 H -0.555719 1.000407 0.434728 0.032 Uiso 1 1 calc R .
C34 C -0.6713(3) 0.9717(2) 0.3967(2) 0.0280(10) Uani 1 1 d . .
C35 C -0.7223(3) 0.9560(2) 0.3439(2) 0.0250(9) Uani 1 1 d . .
H35 H -0.775203 0.940740 0.340425 0.030 Uiso 1 1 calc R .
C40 C -0.8159(3) 0.9916(2) 0.22672(19) 0.0221(9) Uani 1 1 d . .
C41 C -0.8057(3) 1.0360(2) 0.1905(2) 0.0224(9) Uani 1 1 d . .
C42 C -0.8658(3) 1.0766(2) 0.1778(2) 0.0301(10) Uani 1 1 d . .
C43 C -0.9318(3) 1.0728(3) 0.2011(2) 0.0307(11) Uani 1 1 d . .
H43 H -0.971091 1.099555 0.191998 0.037 Uiso 1 1 calc R .
C44 C -0.9411(3) 1.0307(3) 0.2374(3) 0.0330(11) Uani 1 1 d . .
C45 C -0.8822(3) 0.9903(2) 0.2491(2) 0.0270(10) Uani 1 1 d . .
H45 H -0.887379 0.961342 0.272825 0.032 Uiso 1 1 calc R .
C50 C -0.5553(3) 0.8689(2) 0.10197(19) 0.0207(8) Uani 1 1 d . .
C51 C -0.6369(3) 0.8808(2) 0.08665(19) 0.0202(8) Uani 1 1 d . .
C52 C -0.6802(3) 0.8631(2) 0.02969(19) 0.0220(9) Uani 1 1 d . .
C53 C -0.6394(3) 0.8378(2) -0.0085(2) 0.0260(9) Uani 1 1 d . .
H53 H -0.667445 0.826049 -0.045454 0.031 Uiso 1 1 calc R .
C54 C -0.5580(3) 0.8294(2) 0.0061(2) 0.0268(10) Uani 1 1 d . .
C55 C -0.5175(3) 0.8449(2) 0.0614(2) 0.0242(9) Uani 1 1 d . .
H55 H -0.463635 0.839080 0.071893 0.029 Uiso 1 1 calc R .
C60 C -0.4264(3) 0.9100(2) 0.17454(19) 0.0214(9) Uani 1 1 d . .
C61 C -0.4176(3) 0.9765(2) 0.17456(19) 0.0210(9) Uani 1 1 d . .
C62 C -0.3377(3) 1.0079(2) 0.1864(2) 0.0231(9) Uani 1 1 d . .
C63 C -0.2734(3) 0.9712(2) 0.1970(2) 0.0255(9) Uani 1 1 d . .
H63 H -0.221797 0.991551 0.204400 0.031 Uiso 1 1 calc R .
C64 C -0.2821(3) 0.9068(2) 0.1971(2) 0.0282(10) Uani 1 1 d . .
C65 C -0.3598(3) 0.8766(2) 0.1861(2) 0.0253(9) Uani 1 1 d . .
H65 H -0.367294 0.833408 0.186433 0.030 Uiso 1 1 calc R .
C70 C -0.5953(3) 0.6429(2) 0.2994(2) 0.0241(9) Uani 1 1 d . .
C71 C -0.6726(3) 0.6184(2) 0.3021(2) 0.0236(9) Uani 1 1 d . .
C72 C -0.6908(3) 0.6216(2) 0.3549(2) 0.0288(10) Uani 1 1 d . .
C73 C -0.6301(3) 0.6446(3) 0.4018(2) 0.0313(11) Uani 1 1 d . .
H73 H -0.641416 0.645131 0.436372 0.038 Uiso 1 1 calc R .
C74 C -0.5531(3) 0.6670(2) 0.4001(2) 0.0309(11) Uani 1 1 d . .
C75 C -0.5378(3) 0.6667(2) 0.3479(2) 0.0282(10) Uani 1 1 d . .
H75 H -0.487578 0.682854 0.345470 0.034 Uiso 1 1 calc R .
C80 C -0.5233(3) 0.5898(2) 0.2313(2) 0.0261(9) Uani 1 1 d . .
C81 C -0.5571(3) 0.5333(2) 0.1929(2) 0.0251(9) Uani 1 1 d . .
C82 C -0.5035(4) 0.4900(2) 0.1800(2) 0.0333(11) Uani 1 1 d . .
C83 C -0.4223(3) 0.5023(3) 0.2069(3) 0.0365(12) Uani 1 1 d . .
H83 H -0.388388 0.473001 0.198426 0.044 Uiso 1 1 calc R .
C84 C -0.3889(3) 0.5562(3) 0.2458(3) 0.0364(12) Uani 1 1 d . .
C85 C -0.4417(3) 0.5994(2) 0.2559(2) 0.0285(10) Uani 1 1 d . .
H85 H -0.421475 0.636551 0.280380 0.034 Uiso 1 1 calc R .
C120 C -0.7231(3) 0.6362(2) 0.0104(2) 0.0260(9) Uani 1 1 d . .
C121 C -0.7323(4) 0.6432(3) -0.0508(2) 0.0373(12) Uani 1 1 d . .
H12A H -0.774740 0.612977 -0.073580 0.056 Uiso 1 1 calc GR .
H12B H -0.683267 0.635866 -0.061086 0.056 Uiso 1 1 calc GR .
H12C H -0.744759 0.685024 -0.056148 0.056 Uiso 1 1 calc GR .
C122 C -0.6516(3) 0.6837(2) 0.0436(2) 0.0291(10) Uani 1 1 d . .
H12D H -0.663885 0.725862 0.039458 0.044 Uiso 1 1 calc GR .
H12E H -0.605268 0.675653 0.029926 0.044 Uiso 1 1 calc GR .
H12F H -0.640927 0.679227 0.082216 0.044 Uiso 1 1 calc GR .
C123 C -0.7016(3) 0.5695(2) 0.0177(3) 0.0346(11) Uani 1 1 d . .
H12G H -0.692690 0.564942 0.056184 0.052 Uiso 1 1 calc GR .
H12H H -0.653952 0.562663 0.005349 0.052 Uiso 1 1 calc GR .
H12I H -0.744752 0.539200 -0.003923 0.052 Uiso 1 1 calc GR .
C140 C -1.0130(3) 0.6808(3) -0.0357(2) 0.0374(12) Uani 1 1 d . .
H14A H -0.996675 0.702393 -0.063144 0.056 Uiso 1 1 calc GR .
H14B H -1.046842 0.705630 -0.018351 0.056 Uiso 1 1 calc GR .
H14C H -1.041786 0.640635 -0.053320 0.056 Uiso 1 1 calc GR .
C220 C -1.0399(3) 0.4853(2) 0.1916(2) 0.0311(11) Uani 1 1 d . .
C221 C -0.9741(4) 0.4697(3) 0.2394(2) 0.0397(13) Uani 1 1 d . .
H22A H -0.922587 0.482690 0.233868 0.059 Uiso 1 1 calc GR .
H22B H -0.979140 0.425116 0.240059 0.059 Uiso 1 1 calc GR .
H22C H -0.979466 0.491716 0.274084 0.059 Uiso 1 1 calc GR .
C222 C -1.0366(3) 0.4455(2) 0.1367(2) 0.0343(11) Uani 1 1 d . .
H22D H -1.084464 0.447895 0.108804 0.051 Uiso 1 1 calc GR .
H22E H -1.032309 0.402418 0.141941 0.051 Uiso 1 1 calc GR .
H22F H -0.990995 0.461478 0.124936 0.051 Uiso 1 1 calc GR .
C223 C -1.1206(4) 0.4650(3) 0.2032(3) 0.0436(14) Uani 1 1 d . .
H22G H -1.122299 0.485266 0.239401 0.065 Uiso 1 1 calc GR .
H22H H -1.126824 0.420049 0.201847 0.065 Uiso 1 1 calc GR .
H22I H -1.163049 0.476979 0.175682 0.065 Uiso 1 1 calc GR .
C240 C -1.1332(4) 0.7020(3) 0.2201(3) 0.0493(17) Uani 1 1 d . .
H24A H -1.109555 0.726747 0.255801 0.074 Uiso 1 1 calc GR .
H24B H -1.179621 0.675936 0.222166 0.074 Uiso 1 1 calc GR .
H24C H -1.148486 0.729472 0.193149 0.074 Uiso 1 1 calc GR .
C320 C -0.4721(3) 1.0175(3) 0.3602(2) 0.0289(10) Uani 1 1 d . .
C321 C -0.4224(3) 1.0192(3) 0.4200(2) 0.0416(14) Uani 1 1 d . .
H32A H -0.440260 1.049724 0.444655 0.062 Uiso 1 1 calc GR .
H32B H -0.366960 1.030503 0.421823 0.062 Uiso 1 1 calc GR .
H32C H -0.428805 0.978275 0.430760 0.062 Uiso 1 1 calc GR .
C322 C -0.4626(3) 1.0843(3) 0.3450(3) 0.0369(12) Uani 1 1 d . .
H32D H -0.490610 1.083795 0.307060 0.055 Uiso 1 1 calc GR .
H32E H -0.406950 1.097652 0.349746 0.055 Uiso 1 1 calc GR .
H32F H -0.484444 1.112982 0.368882 0.055 Uiso 1 1 calc GR .
C323 C -0.4365(3) 0.9714(3) 0.3219(3) 0.0388(13) Uani 1 1 d . .
H32G H -0.442618 0.929674 0.331100 0.058 Uiso 1 1 calc GR .
H32H H -0.380769 0.984731 0.326866 0.058 Uiso 1 1 calc GR .
H32I H -0.464127 0.971061 0.283819 0.058 Uiso 1 1 calc GR .
C340 C -0.7008(4) 0.9661(3) 0.4479(2) 0.0365(12) Uani 1 1 d . .
H34A H -0.671897 0.936622 0.468179 0.055 Uiso 1 1 calc GR .
H34B H -0.756784 0.951358 0.437412 0.055 Uiso 1 1 calc GR .
H34C H -0.692489 1.006553 0.470967 0.055 Uiso 1 1 calc GR .
C420 C -0.8636(3) 1.1220(2) 0.1357(2) 0.0326(11) Uani 1 1 d . .
C421 C -0.9347(4) 1.1616(3) 0.1268(3) 0.0491(16) Uani 1 1 d . .
H42A H -0.933144 1.184852 0.096803 0.074 Uiso 1 1 calc GR .
H42B H -0.931489 1.190391 0.160118 0.074 Uiso 1 1 calc GR .
H42C H -0.983741 1.134128 0.117771 0.074 Uiso 1 1 calc GR .
C422 C -0.7872(4) 1.1686(2) 0.1563(3) 0.0371(12) Uani 1 1 d . .
H42D H -0.741200 1.146010 0.157565 0.056 Uiso 1 1 calc GR .
H42E H -0.785299 1.189978 0.192895 0.056 Uiso 1 1 calc GR .
H42F H -0.787541 1.198990 0.131480 0.056 Uiso 1 1 calc GR .
C423 C -0.8639(4) 1.0843(3) 0.0788(2) 0.0419(13) Uani 1 1 d . .
H42G H -0.861148 1.112955 0.052756 0.063 Uiso 1 1 calc GR .
H42H H -0.912152 1.055984 0.065501 0.063 Uiso 1 1 calc GR .
H42I H -0.818537 1.060636 0.082573 0.063 Uiso 1 1 calc GR .
C440 C -1.0148(4) 1.0265(4) 0.2600(3) 0.0510(16) Uani 1 1 d . .
H44A H -1.054195 0.994542 0.236368 0.076 Uiso 1 1 calc GR .
H44B H -1.036216 1.066404 0.261259 0.076 Uiso 1 1 calc GR .
H44C H -1.000779 1.015778 0.296823 0.076 Uiso 1 1 calc GR .
C520 C -0.7698(3) 0.8705(2) 0.0112(2) 0.0252(9) Uani 1 1 d . .
C521 C -0.7851(3) 0.9405(3) 0.0195(3) 0.0363(12) Uani 1 1 d . .
H52A H -0.766122 0.958120 0.058122 0.054 Uiso 1 1 calc GR .
H52B H -0.841451 0.943667 0.007737 0.054 Uiso 1 1 calc GR .
H52C H -0.757381 0.963339 -0.002083 0.054 Uiso 1 1 calc GR .
C522 C -0.8049(3) 0.8439(3) -0.0505(2) 0.0367(12) Uani 1 1 d . .
H52D H -0.775097 0.863982 -0.072638 0.055 Uiso 1 1 calc GR .
H52E H -0.859829 0.851988 -0.061153 0.055 Uiso 1 1 calc GR .
H52F H -0.801751 0.799279 -0.056420 0.055 Uiso 1 1 calc GR .
C523 C -0.8177(3) 0.8342(3) 0.0442(2) 0.0311(11) Uani 1 1 d . .
H52G H -0.808259 0.790596 0.039713 0.047 Uiso 1 1 calc GR .
H52H H -0.873728 0.837404 0.030641 0.047 Uiso 1 1 calc GR .
H52I H -0.801064 0.851896 0.082889 0.047 Uiso 1 1 calc GR .
C540 C -0.5175(4) 0.8022(3) -0.0377(2) 0.0381(12) Uani 1 1 d . .
H54A H -0.557277 0.781971 -0.070072 0.057 Uiso 1 1 calc GR .
H54B H -0.483417 0.771926 -0.023417 0.057 Uiso 1 1 calc GR .
H54C H -0.486049 0.835532 -0.047593 0.057 Uiso 1 1 calc GR .
C620 C -0.3224(3) 1.0798(2) 0.1914(2) 0.0268(10) Uani 1 1 d . .
C621 C -0.3651(3) 1.1024(2) 0.1374(2) 0.0313(11) Uani 1 1 d . .
H62A H -0.338874 1.089542 0.108546 0.047 Uiso 1 1 calc GR .
H62B H -0.363121 1.147537 0.143529 0.047 Uiso 1 1 calc GR .
H62C H -0.419798 1.084114 0.126488 0.047 Uiso 1 1 calc GR .
C622 C -0.3539(4) 1.1108(3) 0.2400(2) 0.0343(11) Uani 1 1 d . .
H62D H -0.408875 1.094980 0.235038 0.051 Uiso 1 1 calc GR .
H62E H -0.349592 1.155685 0.241054 0.051 Uiso 1 1 calc GR .
H62F H -0.322809 1.100944 0.274325 0.051 Uiso 1 1 calc GR .
C623 C -0.2331(3) 1.1036(3) 0.2030(3) 0.0370(12) Uani 1 1 d . .
H62G H -0.204476 1.089751 0.236205 0.055 Uiso 1 1 calc GR .
H62H H -0.226705 1.148866 0.207775 0.055 Uiso 1 1 calc GR .
H62I H -0.212399 1.087032 0.172274 0.055 Uiso 1 1 calc GR .
C640 C -0.2116(3) 0.8703(3) 0.2113(3) 0.0412(13) Uani 1 1 d . .
H64A H -0.211018 0.854341 0.245357 0.062 Uiso 1 1 calc GR .
H64B H -0.163269 0.897517 0.215597 0.062 Uiso 1 1 calc GR .
H64C H -0.215373 0.835793 0.181956 0.062 Uiso 1 1 calc GR .
C720 C -0.7751(3) 0.5979(3) 0.3591(2) 0.0359(12) Uani 1 1 d . .
C721 C -0.7844(4) 0.6111(4) 0.4190(3) 0.0500(16) Uani 1 1 d . .
H72A H -0.747357 0.589143 0.442367 0.075 Uiso 1 1 calc GR .
H72B H -0.837997 0.596924 0.419775 0.075 Uiso 1 1 calc GR .
H72C H -0.773664 0.655648 0.432213 0.075 Uiso 1 1 calc GR .
C722 C -0.8385(3) 0.6313(3) 0.3228(3) 0.0423(14) Uani 1 1 d . .
H72D H -0.828951 0.675983 0.335387 0.063 Uiso 1 1 calc GR .
H72E H -0.890777 0.616009 0.325501 0.063 Uiso 1 1 calc GR .
H72F H -0.835261 0.622812 0.284793 0.063 Uiso 1 1 calc GR .
C723 C -0.7904(4) 0.5262(3) 0.3407(3) 0.0438(14) Uani 1 1 d . .
H72G H -0.790296 0.516582 0.302200 0.066 Uiso 1 1 calc GR .
H72H H -0.841320 0.511018 0.345865 0.066 Uiso 1 1 calc GR .
H72I H -0.749057 0.506255 0.362607 0.066 Uiso 1 1 calc GR .
C740 C -0.4899(4) 0.6898(3) 0.4529(2) 0.0415(13) Uani 1 1 d . .
H74A H -0.467120 0.654317 0.467445 0.062 Uiso 1 1 calc GR .
H74B H -0.513401 0.712410 0.479738 0.062 Uiso 1 1 calc GR .
H74C H -0.448722 0.717269 0.445383 0.062 Uiso 1 1 calc GR .
C820 C -0.5330(4) 0.4311(3) 0.1358(3) 0.0377(13) Uani 1 1 d . .
C821 C -0.4651(5) 0.3909(3) 0.1266(4) 0.0576(19) Uani 1 1 d . .
H82A H -0.419219 0.418208 0.125437 0.086 Uiso 1 1 calc GR .
H82B H -0.483058 0.362633 0.092038 0.086 Uiso 1 1 calc GR .
H82C H -0.451030 0.367028 0.156498 0.086 Uiso 1 1 calc GR .
C822 C -0.5947(4) 0.3885(3) 0.1527(3) 0.0437(14) Uani 1 1 d . .
H82D H -0.569793 0.372678 0.185832 0.066 Uiso 1 1 calc GR .
H82E H -0.616029 0.353783 0.123297 0.066 Uiso 1 1 calc GR .
H82F H -0.637273 0.412205 0.159517 0.066 Uiso 1 1 calc GR .
C823 C -0.5708(4) 0.4526(3) 0.0798(3) 0.0457(14) Uani 1 1 d . .
H82G H -0.609315 0.481242 0.085145 0.069 Uiso 1 1 calc GR .
H82H H -0.596759 0.416488 0.053178 0.069 Uiso 1 1 calc GR .
H82I H -0.529738 0.473424 0.066396 0.069 Uiso 1 1 calc GR .
C840 C -0.3006(4) 0.5680(4) 0.2730(4) 0.0558(18) Uani 1 1 d . .
H84A H -0.286000 0.612292 0.285917 0.084 Uiso 1 1 calc GR .
H84B H -0.271011 0.553934 0.246450 0.084 Uiso 1 1 calc GR .
H84C H -0.288563 0.545202 0.303812 0.084 Uiso 1 1 calc GR .
C900 C -0.7878(4) 0.4237(3) 0.0484(3) 0.0385(12) Uani 1 1 d . .
H900 H -0.746616 0.409670 0.073321 0.046 Uiso 1 1 calc R .
C901 C -0.8076(5) 0.3942(3) -0.0062(3) 0.0494(16) Uani 1 1 d . .
H901 H -0.779514 0.361826 -0.017566 0.059 Uiso 1 1 calc R .
C902 C -0.8693(4) 0.4134(4) -0.0434(3) 0.0515(17) Uani 1 1 d . .
H902 H -0.883755 0.394331 -0.080365 0.062 Uiso 1 1 calc R .
C903 C -0.9093(4) 0.4616(4) -0.0248(3) 0.0472(16) Uani 1 1 d . .
H903 H -0.952078 0.474960 -0.048947 0.057 Uiso 1 1 calc R .
C904 C -0.8851(3) 0.4900(3) 0.0306(2) 0.0368(12) Uani 1 1 d . .
H904 H -0.911581 0.523085 0.042752 0.044 Uiso 1 1 calc R .
C905 C -0.7165(4) 0.4285(3) 0.2444(3) 0.0397(13) Uani 1 1 d . .
H905 H -0.675124 0.460796 0.258998 0.048 Uiso 1 1 calc R .
C906 C -0.7165(4) 0.3749(3) 0.2695(3) 0.0464(15) Uani 1 1 d . .
H906 H -0.676128 0.371337 0.300404 0.056 Uiso 1 1 calc R .
C907 C -0.7776(5) 0.3271(3) 0.2477(3) 0.0462(15) Uani 1 1 d . .
H907 H -0.779498 0.290654 0.263815 0.055 Uiso 1 1 calc R .
C908 C -0.8360(4) 0.3340(3) 0.2016(3) 0.0488(16) Uani 1 1 d . .
H908 H -0.877550 0.302131 0.185864 0.059 Uiso 1 1 calc R .
C909 C -0.8318(4) 0.3887(3) 0.1793(2) 0.0352(12) Uani 1 1 d . .
H909 H -0.871301 0.393096 0.148166 0.042 Uiso 1 1 calc R .
C910 C -0.6710(4) 1.0973(3) 0.0505(3) 0.0394(13) Uani 1 1 d . .
H910 H -0.693572 1.120817 0.075635 0.047 Uiso 1 1 calc R .
C911 C -0.6879(4) 1.1078(4) -0.0033(3) 0.0501(16) Uani 1 1 d . .
H911 H -0.721439 1.138163 -0.014022 0.060 Uiso 1 1 calc R .
C912 C -0.6557(5) 1.0741(4) -0.0417(3) 0.0536(18) Uani 1 1 d . .
H912 H -0.667120 1.080726 -0.078523 0.064 Uiso 1 1 calc R .
C913 C -0.6062(4) 1.0301(3) -0.0237(3) 0.0456(15) Uani 1 1 d . .
H913 H -0.582857 1.006652 -0.048479 0.055 Uiso 1 1 calc R .
C914 C -0.5909(3) 1.0206(3) 0.0312(2) 0.0349(11) Uani 1 1 d . .
H914 H -0.557808 0.990291 0.042738 0.042 Uiso 1 1 calc R .
C915 C -0.5963(4) 1.1589(3) 0.2477(2) 0.0370(12) Uani 1 1 d . .
H915 H -0.625877 1.131834 0.263384 0.044 Uiso 1 1 calc R .
C916 C -0.5748(4) 1.2208(3) 0.2736(3) 0.0433(14) Uani 1 1 d . .
H916 H -0.588738 1.234510 0.306549 0.052 Uiso 1 1 calc R .
C917 C -0.5331(4) 1.2618(3) 0.2504(3) 0.0470(15) Uani 1 1 d . .
H917 H -0.519915 1.303966 0.266469 0.056 Uiso 1 1 calc R .
C918 C -0.5111(4) 1.2390(3) 0.2025(3) 0.0463(15) Uani 1 1 d . .
H918 H -0.481090 1.265295 0.186484 0.056 Uiso 1 1 calc R .
C919 C -0.5338(3) 1.1770(3) 0.1789(2) 0.0344(11) Uani 1 1 d . .
H919 H -0.519499 1.162234 0.146312 0.041 Uiso 1 1 calc R .
K2 K -0.92390(9) 0.80905(7) 0.52304(6) 0.0489(3) Uani 1 1 d . .
N9 N -1.0103(4) 0.6992(4) 0.4459(3) 0.0657(18) Uani 1 1 d . .
N10 N -0.9315(4) 0.8528(3) 0.4162(2) 0.0523(14) Uani 1 1 d . .
N11 N -1.0473(4) 0.8907(3) 0.5312(3) 0.0547(15) Uani 1 1 d . .
N13 N -1.1647(4) 1.0744(3) 0.4209(2) 0.0495(13) Uani 1 1 d . .
N14 N -0.7858(4) 0.7517(3) 0.5664(3) 0.0549(14) Uani 1 1 d . .
C920 C -1.0058(5) 0.8652(4) 0.3975(3) 0.0527(16) Uani 1 1 d . .
H920 H -1.035115 0.875273 0.423633 0.063 Uiso 1 1 calc R .
C921 C -1.0428(4) 0.8645(4) 0.3431(3) 0.0547(17) Uani 1 1 d . .
H921 H -1.095362 0.873845 0.332745 0.066 Uiso 1 1 calc R .
C922 C -1.0002(4) 0.8494(3) 0.3040(3) 0.0497(15) Uani 1 1 d . .
H922 H -1.023627 0.849106 0.266500 0.060 Uiso 1 1 calc R .
C923 C -0.9234(4) 0.8349(3) 0.3203(3) 0.0486(15) Uani 1 1 d D .
H923 H -0.894039 0.823620 0.294449 0.058 Uiso 1 1 calc R .
C924 C -0.8911(4) 0.8376(4) 0.3766(4) 0.0585(19) Uani 1 1 d D .
H924 H -0.838698 0.828378 0.388048 0.070 Uiso 1 1 calc R .
C925 C -1.1696(4) 1.0337(4) 0.4554(3) 0.0513(16) Uani 1 1 d . .
H925 H -1.156560 1.049025 0.493211 0.062 Uiso 1 1 calc R .
C926 C -1.1927(4) 0.9696(4) 0.4391(3) 0.0493(15) Uani 1 1 d . .
H926 H -1.194178 0.942818 0.465124 0.059 Uiso 1 1 calc R .
C927 C -1.2134(4) 0.9470(3) 0.3833(3) 0.0504(16) Uani 1 1 d . .
H927 H -1.230952 0.904573 0.370588 0.060 Uiso 1 1 calc R .
C928 C -1.2079(4) 0.9878(4) 0.3467(3) 0.0532(17) Uani 1 1 d . .
H928 H -1.221541 0.973303 0.308653 0.064 Uiso 1 1 calc R .
C929 C -1.1821(5) 1.0507(4) 0.3663(3) 0.0549(17) Uani 1 1 d . .
H929 H -1.176362 1.077682 0.341005 0.066 Uiso 1 1 calc R .
C930 C -1.0362(5) 0.9483(4) 0.5622(3) 0.0540(17) Uani 1 1 d . .
H930 H -0.991407 0.975226 0.562519 0.065 Uiso 1 1 calc R .
C931 C -1.0877(4) 0.9693(4) 0.5934(3) 0.0494(15) Uani 1 1 d . .
H931 H -1.077704 1.009400 0.614464 0.059 Uiso 1 1 calc R .
C932 C -1.1537(5) 0.9300(3) 0.5927(3) 0.0527(17) Uani 1 1 d . .
H932 H -1.189672 0.942915 0.613245 0.063 Uiso 1 1 calc R .
C933 C -1.1665(5) 0.8703(4) 0.5610(3) 0.0555(17) Uani 1 1 d . .
H933 H -1.210998 0.842897 0.560311 0.067 Uiso 1 1 calc R .
C934 C -1.1134(5) 0.8521(4) 0.5308(3) 0.0527(16) Uani 1 1 d . .
H934 H -1.122659 0.812285 0.509459 0.063 Uiso 1 1 calc R .
C937 C -1.0574(7) 0.6974(9) 0.6748(5) 0.329(16) Uani 1 1 d . U
H937 H -1.084768 0.677042 0.696475 0.395 Uiso 1 1 calc R .
C938 C -1.0187(8) 0.6627(6) 0.6400(5) 0.225(9) Uani 1 1 d G U
H938 H -1.020175 0.619224 0.638517 0.270 Uiso 1 1 calc R .
C939 C -0.9777(7) 0.6931(6) 0.6076(4) 0.169(7) Uani 1 1 d G U
H939 H -0.951792 0.669961 0.584330 0.203 Uiso 1 1 calc R .
N12 N -0.9754(6) 0.7582(6) 0.6098(4) 0.152(6) Uani 1 1 d G U
C935 C -1.0141(7) 0.7928(6) 0.6445(4) 0.220(10) Uani 1 1 d G U
H935 H -1.012595 0.836335 0.646058 0.264 Uiso 1 1 calc R .
C936 C -1.0551(7) 0.7624(9) 0.6770(4) 0.272(12) Uani 1 1 d G U
H936 H -1.080978 0.785599 0.700246 0.327 Uiso 1 1 calc R .
C940 C -0.7277(5) 0.7845(4) 0.6077(3) 0.0600(19) Uani 1 1 d . .
H940 H -0.734232 0.825869 0.620653 0.072 Uiso 1 1 calc R .
C941 C -0.6592(5) 0.7605(4) 0.6321(3) 0.0598(19) Uani 1 1 d . .
H941 H -0.619841 0.784774 0.660558 0.072 Uiso 1 1 calc R .
C942 C -0.6513(6) 0.6996(4) 0.6129(4) 0.064(2) Uani 1 1 d . .
H942 H -0.605639 0.681853 0.628557 0.076 Uiso 1 1 calc R .
C943 C -0.7090(6) 0.6640(4) 0.5710(4) 0.067(2) Uani 1 1 d . .
H943 H -0.703299 0.622557 0.557627 0.081 Uiso 1 1 calc R .
C944 C -0.7753(5) 0.6919(4) 0.5497(3) 0.0581(18) Uani 1 1 d . .
H944 H -0.815671 0.667887 0.521946 0.070 Uiso 1 1 calc R .
C945 C -1.0004(6) 0.6901(4) 0.3947(4) 0.065(2) Uani 1 1 d . .
H945 H -0.962953 0.717921 0.386177 0.078 Uiso 1 1 calc R .
C946 C -1.0412(5) 0.6424(5) 0.3531(3) 0.065(2) Uani 1 1 d . .
H946 H -1.029704 0.637040 0.318389 0.078 Uiso 1 1 calc R .
C947 C -1.0979(5) 0.6042(6) 0.3643(5) 0.105(5) Uani 1 1 d . .
H947 H -1.126854 0.571644 0.337218 0.125 Uiso 1 1 calc R .
C948 C -1.1135(7) 0.6131(6) 0.4166(6) 0.101(4) Uani 1 1 d . .
H948 H -1.153515 0.587543 0.424916 0.122 Uiso 1 1 calc R .
C949 C -1.0683(6) 0.6606(5) 0.4556(4) 0.072(2) Uani 1 1 d . .
H949 H -1.078344 0.666453 0.490681 0.087 Uiso 1 1 calc R .
C15 C -0.6077(6) 0.8127(4) 0.5009(3) 0.064(2) Uani 1 1 d . .
H15 H -0.614579 0.805379 0.535351 0.077 Uiso 1 1 calc R .
C981 C -0.6703(6) 0.7912(4) 0.4543(4) 0.0608(19) Uani 1 1 d . .
H981 H -0.717294 0.770126 0.457787 0.073 Uiso 1 1 calc R .
C982 C -0.6614(5) 0.8015(4) 0.4038(3) 0.0575(19) Uani 1 1 d . .
H982 H -0.702078 0.787353 0.371946 0.069 Uiso 1 1 calc R .
C983 C -0.5911(6) 0.8332(4) 0.4004(3) 0.0577(19) Uani 1 1 d . .
H983 H -0.583266 0.841086 0.366323 0.069 Uiso 1 1 calc R .
C984 C -0.5316(5) 0.8532(4) 0.4495(3) 0.0615(19) Uani 1 1 d . .
H984 H -0.484108 0.874900 0.447337 0.074 Uiso 1 1 calc R .
N985 N -0.5402(5) 0.8426(4) 0.4991(3) 0.0696(19) Uani 1 1 d . .
N16 N -0.4455(5) 0.5685(4) 0.5700(4) 0.081(2) Uani 1 1 d . .
C950 C -0.4798(5) 0.6112(4) 0.6006(4) 0.063(2) Uani 1 1 d . .
H950 H -0.489315 0.649254 0.587845 0.076 Uiso 1 1 calc R .
C951 C -0.5000(4) 0.6021(3) 0.6462(3) 0.0447(14) Uani 1 1 d . .
H951 H -0.523027 0.632639 0.665369 0.054 Uiso 1 1 calc R .
C952 C -0.4861(4) 0.5462(3) 0.6648(3) 0.0484(15) Uani 1 1 d . .
H952 H -0.500555 0.538228 0.696898 0.058 Uiso 1 1 calc R .
C953 C -0.4508(4) 0.5012(3) 0.6367(3) 0.0467(15) Uani 1 1 d . .
H953 H -0.440577 0.463647 0.650280 0.056 Uiso 1 1 calc R .
C954 C -0.4309(5) 0.5122(4) 0.5886(3) 0.0556(17) Uani 1 1 d . .
H954 H -0.407942 0.482047 0.568980 0.067 Uiso 1 1 calc R .
N17 N -0.7134(6) 0.2519(3) 0.3751(4) 0.079(2) Uani 1 1 d . .
C960 C -0.7575(4) 0.2152(3) 0.3322(3) 0.0384(12) Uani 1 1 d . .
H960 H -0.797724 0.230176 0.307143 0.046 Uiso 1 1 calc R .
C961 C -0.7435(4) 0.1560(3) 0.3253(3) 0.0426(13) Uani 1 1 d . .
H961 H -0.776355 0.128994 0.295159 0.051 Uiso 1 1 calc R .
C962 C -0.6832(4) 0.1309(3) 0.3599(3) 0.0408(13) Uani 1 1 d . .
H962 H -0.675085 0.088598 0.352927 0.049 Uiso 1 1 calc R .
C963 C -0.6351(4) 0.1713(4) 0.4056(3) 0.0566(19) Uani 1 1 d . .
H963 H -0.593837 0.156862 0.430158 0.068 Uiso 1 1 calc R .
C964 C -0.6505(5) 0.2333(4) 0.4131(3) 0.061(2) Uani 1 1 d . .
H964 H -0.619638 0.261997 0.442897 0.073 Uiso 1 1 calc R .
N18 N -1.1221(11) 0.9086(9) 0.1047(8) 0.189(8) Uani 1 1 d . .
C965 C -1.1477(7) 0.8483(6) 0.0879(5) 0.098(4) Uani 1 1 d . .
H965 H -1.195512 0.830431 0.093079 0.118 Uiso 1 1 calc R .
C966 C -1.1011(5) 0.8148(5) 0.0631(4) 0.074(3) Uani 1 1 d . .
H966 H -1.113980 0.771330 0.054633 0.089 Uiso 1 1 calc R .
C967 C -1.0369(6) 0.8397(5) 0.0495(4) 0.074(2) Uani 1 1 d . .
H967 H -1.009079 0.814760 0.028934 0.089 Uiso 1 1 calc R .
C968 C -1.0128(5) 0.9022(5) 0.0662(4) 0.069(2) Uani 1 1 d . .
H968 H -0.968157 0.919721 0.056551 0.083 Uiso 1 1 calc R .
C969 C -1.0511(8) 0.9394(6) 0.0959(5) 0.107(5) Uani 1 1 d . .
H969 H -1.033139 0.981546 0.109710 0.128 Uiso 1 1 calc R .
N19 N -0.2451(6) 0.7772(4) 0.4150(4) 0.085(3) Uani 1 1 d . .
C955 C -0.2246(5) 0.7585(4) 0.3658(5) 0.077(3) Uani 1 1 d . .
H955 H -0.174726 0.744579 0.366901 0.092 Uiso 1 1 calc R .
C956 C -0.2772(5) 0.7601(3) 0.3141(4) 0.0561(18) Uani 1 1 d . .
H956 H -0.263272 0.746651 0.281080 0.067 Uiso 1 1 calc R .
C957 C -0.3486(4) 0.7816(3) 0.3138(3) 0.0483(15) Uani 1 1 d . .
H957 H -0.384912 0.783167 0.280291 0.058 Uiso 1 1 calc R .
C958 C -0.3669(5) 0.8008(4) 0.3628(3) 0.0571(18) Uani 1 1 d . .
H958 H -0.415547 0.816491 0.362993 0.068 Uiso 1 1 calc R .
C959 C -0.3152(7) 0.7973(4) 0.4104(4) 0.072(3) Uani 1 1 d . .
H959 H -0.330235 0.810321 0.443089 0.087 Uiso 1 1 calc R .
N20 N -0.6639(8) 0.4146(7) 0.5720(6) 0.120(4) Uani 1 1 d . .
C970 C -0.7158(7) 0.3659(5) 0.5282(6) 0.093(4) Uani 1 1 d . .
H970 H -0.718509 0.323725 0.533074 0.112 Uiso 1 1 calc R .
C971 C -0.7585(7) 0.3828(5) 0.4819(5) 0.078(3) Uani 1 1 d . .
H971 H -0.789576 0.352477 0.453587 0.093 Uiso 1 1 calc R .
C972 C -0.7559(7) 0.4453(6) 0.4765(5) 0.084(3) Uani 1 1 d . .
H972 H -0.787040 0.456124 0.444184 0.101 Uiso 1 1 calc R .
C973 C -0.7132(6) 0.4905(4) 0.5132(4) 0.075(3) Uani 1 1 d . .
H973 H -0.715551 0.532351 0.507915 0.090 Uiso 1 1 calc R .
C974 C -0.6673(7) 0.4760(5) 0.5575(5) 0.083(3) Uani 1 1 d . .
H974 H -0.633526 0.508609 0.581782 0.099 Uiso 1 1 calc R .
C975 C -0.0821(8) 1.2521(8) 0.1857(8) 0.140(6) Uani 1 1 d . .
H97A H -0.088386 1.208413 0.169494 0.209 Uiso 1 1 calc GR .
H97B H -0.055291 1.256500 0.224417 0.209 Uiso 1 1 calc GR .
H97C H -0.050883 1.276277 0.167079 0.209 Uiso 1 1 calc GR .
C976 C -0.1677(9) 1.2769(6) 0.1795(5) 0.106(5) Uani 1 1 d . .
H97D H -0.171471 1.311147 0.157789 0.128 Uiso 1 1 calc R .
H97E H -0.209042 1.243135 0.160324 0.128 Uiso 1 1 calc R .
C977 C -0.1794(12) 1.2989(7) 0.2344(6) 0.130(6) Uani 1 1 d . .
H97F H -0.138062 1.332494 0.254244 0.156 Uiso 1 1 calc R .
H97G H -0.177762 1.264704 0.256133 0.156 Uiso 1 1 calc R .
C978 C -0.2691(12) 1.3254(11) 0.2234(11) 0.178(9) Uani 1 1 d . .
H97H H -0.270102 1.358084 0.200079 0.213 Uiso 1 1 calc R .
H97I H -0.309309 1.291117 0.203501 0.213 Uiso 1 1 calc R .
C979 C -0.288(3) 1.3500(14) 0.2733(12) 0.33(3) Uani 1 1 d . .
H97J H -0.343758 1.358628 0.262306 0.397 Uiso 1 1 calc R .
H97K H -0.288596 1.315018 0.294030 0.397 Uiso 1 1 calc R .
C980 C -0.251(3) 1.4004(13) 0.3112(11) 0.39(3) Uani 1 1 d . .
H98A H -0.226374 1.430168 0.293094 0.590 Uiso 1 1 calc GR .
H98B H -0.210537 1.386716 0.339164 0.590 Uiso 1 1 calc GR .
H98C H -0.289025 1.420109 0.328268 0.590 Uiso 1 1 calc GR .
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'
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
-1 -14 1 0.0775 -1.0051 -13.9986 1.0042 -0.3593 -0.9506 -0.1121
-7 11 1 0.1841 -6.9927 11.0005 1.0034 0.1704 0.5831 0.7570
3 13 -2 0.1103 3.0036 12.9981 -2.0054 0.3264 0.9357 -0.0742
10 5 -4 0.1633 9.9970 4.9970 -4.0090 0.1781 0.5649 -0.7893
-11 1 4 0.2411 -10.9941 1.0027 4.0083 -0.0384 -0.1891 0.9601
0 -2 -15 0.0164 -0.0097 -2.0044 -14.9905 -0.9868 0.1042 -0.0379
0 2 15 0.0164 0.0097 2.0044 14.9905 0.9868 -0.1042 0.0379
-2 -13 2 0.0902 -2.0038 -12.9982 2.0044 -0.2978 -0.9182 -0.0116
-9 -8 3 0.1928 -8.9991 -7.9973 3.0094 -0.2957 -0.7284 0.6603
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
O1 Ce1 N1 96.02(12) . .
O1 Ce1 N2 169.14(13) . .
O2 Ce1 O1 102.26(11) . .
O2 Ce1 N1 83.05(13) . .
O2 Ce1 N2 86.94(13) . .
O3 Ce1 O1 97.95(12) . .
O3 Ce1 O2 91.28(12) . .
O3 Ce1 O4 89.34(13) . .
O3 Ce1 N1 165.76(13) . .
O3 Ce1 N2 87.49(13) . .
O4 Ce1 O1 90.13(11) . .
O4 Ce1 O2 167.38(12) . .
O4 Ce1 N1 93.39(13) . .
O4 Ce1 N2 80.49(13) . .
N2 Ce1 N1 79.20(13) . .
O5 Ce2 N3 95.92(12) . .
O5 Ce2 N4 170.17(12) . .
O6 Ce2 O5 90.25(12) . .
O6 Ce2 O8 168.23(12) . .
O6 Ce2 N3 93.36(13) . .
O6 Ce2 N4 81.88(13) . .
O7 Ce2 O5 96.23(12) . .
O7 Ce2 O6 89.38(12) . .
O7 Ce2 O8 92.06(12) . .
O7 Ce2 N3 167.53(13) . .
O7 Ce2 N4 89.60(13) . .
O8 Ce2 O5 101.20(11) . .
O8 Ce2 N3 82.83(13) . .
O8 Ce2 N4 86.44(13) . .
N3 Ce2 N4 78.76(13) . .
O1 K1 O5 165.10(10) . .
O1 K1 C11 25.89(11) . .
O1 K1 C16 42.43(10) . .
O1 K1 C50 131.50(10) . .
O1 K1 C51 141.98(11) . .
O5 K1 C11 142.24(11) . .
O5 K1 C16 132.43(11) . .
O5 K1 C50 42.58(10) . .
O5 K1 C51 25.71(11) . .
C11 K1 C16 23.83(11) . .
C11 K1 C50 133.13(12) . .
C50 K1 C16 149.31(11) . .
C51 K1 C11 129.24(13) . .
C51 K1 C16 133.69(12) . .
C51 K1 C50 24.03(11) . .
Ce1 O1 K1 148.19(14) . .
C11 O1 Ce1 112.0(3) . .
C11 O1 K1 84.0(2) . .
C21 O2 Ce1 147.9(3) . .
C71 O3 Ce1 154.1(3) . .
C81 O4 Ce1 151.9(3) . .
Ce2 O5 K1 147.81(14) . .
C51 O5 Ce2 113.2(3) . .
C51 O5 K1 83.4(2) . .
C41 O6 Ce2 153.1(3) . .
C31 O7 Ce2 153.1(3) . .
C61 O8 Ce2 149.1(3) . .
C900 N1 Ce1 123.8(4) . .
C900 N1 C904 117.4(5) . .
C904 N1 Ce1 117.1(4) . .
C905 N2 Ce1 116.2(3) . .
C905 N2 C909 117.8(5) . .
C909 N2 Ce1 125.9(4) . .
C910 N3 Ce2 123.3(4) . .
C910 N3 C914 117.9(5) . .
C914 N3 Ce2 117.0(4) . .
C915 N4 Ce2 115.3(3) . .
C915 N4 C919 117.5(5) . .
C919 N4 Ce2 127.0(4) . .
C2A C1A H1A 106.3 . .
C2A C1A C50 110.2(4) . .
C50 C1A H1A 106.3 . .
C60 C1A H1A 106.3 . .
C60 C1A C2A 114.6(4) . .
C60 C1A C50 112.6(4) . .
C2 C1 H1 106.1 . .
C2 C1 C16 109.5(4) . .
C16 C1 H1 106.1 . .
C20 C1 H1 106.1 . .
C20 C1 C2 115.1(4) . .
C20 C1 C16 113.2(4) . .
C3A C2A C1A 122.5(4) . .
C7A C2A C1A 120.1(4) . .
C7A C2A C3A 117.2(4) . .
C3 C2 C1 121.9(4) . .
C7 C2 C1 120.3(4) . .
C7 C2 C3 117.7(4) . .
C2 C3 H3 119.6 . .
C4 C3 C2 120.8(4) . .
C4 C3 H3 119.6 . .
C2A C3A H3A 119.6 . .
C4A C3A C2A 120.8(4) . .
C4A C3A H3A 119.6 . .
C3A C4A H4A 119.0 . .
C5A C4A C3A 121.9(4) . .
C5A C4A H4A 119.0 . .
C3 C4 H4 119.0 . .
C5 C4 C3 122.0(4) . .
C5 C4 H4 119.0 . .
C4 C5 C6 117.5(4) . .
C4 C5 C8 119.5(4) . .
C6 C5 C8 122.3(4) . .
C4A C5A C6A 117.6(4) . .
C4A C5A C8A 119.4(4) . .
C6A C5A C8A 122.4(4) . .
C5A C6A H6A 119.7 . .
C7A C6A C5A 120.6(4) . .
C7A C6A H6A 119.7 . .
C5 C6 H6 119.6 . .
C5 C6 C7 120.8(4) . .
C7 C6 H6 119.6 . .
C2A C7A H7A 119.1 . .
C6A C7A C2A 121.9(4) . .
C6A C7A H7A 119.1 . .
C2 C7 C6 121.1(4) . .
C2 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C5 C8 H8 105.3 . .
C30 C8 C5 113.7(4) . .
C30 C8 H8 105.3 . .
C40 C8 C5 112.7(4) . .
C40 C8 H8 105.3 . .
C40 C8 C30 113.6(4) . .
C5A C8A H8A 104.8 . .
C70 C8A C5A 115.8(4) . .
C70 C8A H8A 104.8 . .
C70 C8A C80 113.6(4) . .
C80 C8A C5A 111.7(4) . .
C80 C8A H8A 104.8 . .
O1 C11 K1 70.1(2) . .
O1 C11 C12 121.6(4) . .
O1 C11 C16 119.3(4) . .
C12 C11 K1 102.0(3) . .
C12 C11 C16 119.1(4) . .
C16 C11 K1 96.9(3) . .
C11 C12 C120 121.6(4) . .
C13 C12 C11 117.7(4) . .
C13 C12 C120 120.7(4) . .
C12 C13 H13 118.3 . .
C12 C13 C14 123.3(4) . .
C14 C13 H13 118.3 . .
C13 C14 C140 120.1(5) . .
C0AA C14 C13 117.7(4) . .
C0AA C14 C140 122.2(5) . .
C14 C0AA H0AA 118.7 . .
C14 C0AA C16 122.6(5) . .
C16 C0AA H0AA 118.7 . .
C1 C16 K1 85.6(2) . .
C11 C16 K1 59.3(2) . .
C11 C16 C1 119.8(4) . .
C0AA C16 K1 122.4(3) . .
C0AA C16 C1 120.8(4) . .
C0AA C16 C11 119.3(4) . .
C21 C20 C1 116.7(4) . .
C25 C20 C1 122.3(4) . .
C25 C20 C21 121.0(4) . .
O2 C21 C20 118.7(4) . .
O2 C21 C22 123.3(4) . .
C20 C21 C22 117.9(4) . .
C21 C22 C220 121.4(5) . .
C23 C22 C21 118.5(4) . .
C23 C22 C220 120.1(5) . .
C22 C23 H23 118.2 . .
C22 C23 C24 123.6(5) . .
C24 C23 H23 118.2 . .
C23 C24 C240 121.5(5) . .
C25 C24 C23 117.7(5) . .
C25 C24 C240 120.8(5) . .
C20 C25 H25 119.3 . .
C24 C25 C20 121.3(5) . .
C24 C25 H25 119.3 . .
C31 C30 C8 119.3(4) . .
C35 C30 C8 120.6(4) . .
C35 C30 C31 120.1(4) . .
O7 C31 C30 119.9(4) . .
O7 C31 C32 121.3(4) . .
C30 C31 C32 118.9(4) . .
C31 C32 C320 120.9(4) . .
C33 C32 C31 118.1(4) . .
C33 C32 C320 121.0(4) . .
C32 C33 H33 118.2 . .
C32 C33 C34 123.7(4) . .
C34 C33 H33 118.2 . .
C33 C34 C340 121.7(5) . .
C35 C34 C33 117.1(5) . .
C35 C34 C340 121.2(5) . .
C30 C35 C34 121.9(5) . .
C30 C35 H35 119.0 . .
C34 C35 H35 119.0 . .
C41 C40 C8 119.1(4) . .
C45 C40 C8 120.8(4) . .
C45 C40 C41 120.1(4) . .
O6 C41 C40 119.8(4) . .
O6 C41 C42 122.5(5) . .
C42 C41 C40 117.7(4) . .
C41 C42 C420 121.4(5) . .
C43 C42 C41 119.8(5) . .
C43 C42 C420 118.6(5) . .
C42 C43 H43 118.6 . .
C44 C43 C42 122.7(5) . .
C44 C43 H43 118.6 . .
C43 C44 C45 117.1(5) . .
C43 C44 C440 121.0(5) . .
C45 C44 C440 121.8(5) . .
C40 C45 C44 122.5(5) . .
C40 C45 H45 118.7 . .
C44 C45 H45 118.7 . .
C1A C50 K1 85.2(2) . .
C51 C50 K1 60.8(2) . .
C51 C50 C1A 119.1(4) . .
C55 C50 K1 121.4(3) . .
C55 C50 C1A 120.6(4) . .
C55 C50 C51 120.2(4) . .
O5 C51 K1 70.9(2) . .
O5 C51 C50 119.4(4) . .
O5 C51 C52 122.1(4) . .
C50 C51 K1 95.2(3) . .
C50 C51 C52 118.5(4) . .
C52 C51 K1 102.0(3) . .
C51 C52 C520 121.0(4) . .
C53 C52 C51 118.3(4) . .
C53 C52 C520 120.6(4) . .
C52 C53 H53 118.5 . .
C52 C53 C54 123.0(5) . .
C54 C53 H53 118.5 . .
C53 C54 C540 120.1(5) . .
C55 C54 C53 118.0(5) . .
C55 C54 C540 121.9(5) . .
C50 C55 H55 119.1 . .
C54 C55 C50 121.8(4) . .
C54 C55 H55 119.1 . .
C61 C60 C1A 116.1(4) . .
C65 C60 C1A 122.7(4) . .
C65 C60 C61 121.1(4) . .
O8 C61 C60 119.4(4) . .
O8 C61 C62 122.9(4) . .
C60 C61 C62 117.7(4) . .
C61 C62 C620 121.3(4) . .
C63 C62 C61 118.2(4) . .
C63 C62 C620 120.4(4) . .
C62 C63 H63 118.0 . .
C64 C63 C62 124.0(4) . .
C64 C63 H63 118.0 . .
C63 C64 C65 117.7(5) . .
C63 C64 C640 122.0(5) . .
C65 C64 C640 120.3(5) . .
C60 C65 C64 121.3(4) . .
C60 C65 H65 119.4 . .
C64 C65 H65 119.4 . .
C71 C70 C8A 118.7(4) . .
C75 C70 C8A 121.3(4) . .
C75 C70 C71 119.9(5) . .
O3 C71 C70 119.4(4) . .
O3 C71 C72 121.6(4) . .
C70 C71 C72 119.0(4) . .
C71 C72 C720 120.2(5) . .
C73 C72 C71 118.1(5) . .
C73 C72 C720 121.7(5) . .
C72 C73 H73 118.1 . .
C72 C73 C74 123.8(5) . .
C74 C73 H73 118.1 . .
C73 C74 C740 120.6(5) . .
C75 C74 C73 117.2(5) . .
C75 C74 C740 122.2(5) . .
C70 C75 C74 121.9(5) . .
C70 C75 H75 119.0 . .
C74 C75 H75 119.0 . .
C81 C80 C8A 119.6(4) . .
C85 C80 C8A 120.0(4) . .
C85 C80 C81 120.3(5) . .
O4 C81 C80 120.0(4) . .
O4 C81 C82 122.7(5) . .
C82 C81 C80 117.3(5) . .
C81 C82 C820 121.1(5) . .
C83 C82 C81 119.2(5) . .
C83 C82 C820 119.7(5) . .
C82 C83 H83 118.0 . .
C82 C83 C84 124.0(5) . .
C84 C83 H83 118.0 . .
C83 C84 C840 122.0(5) . .
C85 C84 C83 115.8(5) . .
C85 C84 C840 122.1(6) . .
C80 C85 C84 123.2(5) . .
C80 C85 H85 118.4 . .
C84 C85 H85 118.4 . .
C12 C120 C122 111.2(4) . .
C121 C120 C12 112.2(4) . .
C121 C120 C122 106.2(4) . .
C123 C120 C12 110.7(4) . .
C123 C120 C121 108.1(4) . .
C123 C120 C122 108.3(4) . .
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 C221 108.5(4) . .
C22 C220 C222 111.1(4) . .
C222 C220 C221 109.8(5) . .
C223 C220 C22 113.2(5) . .
C223 C220 C221 107.2(5) . .
C223 C220 C222 107.1(4) . .
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 . .
C32 C320 C322 109.0(4) . .
C32 C320 C323 111.1(4) . .
C321 C320 C32 112.1(4) . .
C321 C320 C322 108.0(5) . .
C321 C320 C323 107.2(5) . .
C322 C320 C323 109.4(5) . .
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 113.8(5) . .
C42 C420 C422 109.2(4) . .
C42 C420 C423 109.7(4) . .
C421 C420 C422 107.0(5) . .
C421 C420 C423 107.4(5) . .
C422 C420 C423 109.6(5) . .
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 . .
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 C521 111.3(4) . .
C52 C520 C522 111.9(4) . .
C52 C520 C523 110.8(4) . .
C522 C520 C521 107.3(4) . .
C522 C520 C523 106.7(4) . .
C523 C520 C521 108.7(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 110.8(4) . .
C62 C620 C622 108.9(4) . .
C62 C620 C623 112.9(4) . .
C621 C620 C622 109.4(4) . .
C623 C620 C621 107.3(4) . .
C623 C620 C622 107.5(4) . .
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 111.9(5) . .
C721 C720 C722 107.5(5) . .
C722 C720 C72 110.2(5) . .
C723 C720 C72 109.5(5) . .
C723 C720 C721 107.3(5) . .
C723 C720 C722 110.5(5) . .
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 . .
C82 C820 C821 113.2(5) . .
C82 C820 C823 108.5(5) . .
C822 C820 C82 110.3(5) . .
C822 C820 C821 107.2(5) . .
C822 C820 C823 110.0(5) . .
C823 C820 C821 107.6(5) . .
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 . .
C84 C840 H84A 109.5 . .
C84 C840 H84B 109.5 . .
C84 C840 H84C 109.5 . .
H84A C840 H84B 109.5 . .
H84A C840 H84C 109.5 . .
H84B C840 H84C 109.5 . .
N1 C900 H900 118.2 . .
N1 C900 C901 123.6(6) . .
C901 C900 H900 118.2 . .
C900 C901 H901 120.5 . .
C902 C901 C900 119.1(7) . .
C902 C901 H901 120.5 . .
C901 C902 H902 120.7 . .
C901 C902 C903 118.6(6) . .
C903 C902 H902 120.7 . .
C902 C903 H903 120.4 . .
C902 C903 C904 119.2(6) . .
C904 C903 H903 120.4 . .
N1 C904 C903 122.0(6) . .
N1 C904 H904 119.0 . .
C903 C904 H904 119.0 . .
N2 C905 H905 118.6 . .
N2 C905 C906 122.8(6) . .
C906 C905 H905 118.6 . .
C905 C906 H906 120.7 . .
C907 C906 C905 118.5(6) . .
C907 C906 H906 120.7 . .
C906 C907 H907 120.5 . .
C908 C907 C906 119.0(6) . .
C908 C907 H907 120.5 . .
C907 C908 H908 120.6 . .
C909 C908 C907 118.9(6) . .
C909 C908 H908 120.6 . .
N2 C909 C908 123.0(6) . .
N2 C909 H909 118.5 . .
C908 C909 H909 118.5 . .
N3 C910 H910 118.8 . .
N3 C910 C911 122.4(6) . .
C911 C910 H910 118.8 . .
C910 C911 H911 119.7 . .
C910 C911 C912 120.5(7) . .
C912 C911 H911 119.7 . .
C911 C912 H912 121.2 . .
C911 C912 C913 117.5(6) . .
C913 C912 H912 121.2 . .
C912 C913 H913 120.0 . .
C912 C913 C914 120.1(6) . .
C914 C913 H913 120.0 . .
N3 C914 C913 121.5(6) . .
N3 C914 H914 119.2 . .
C913 C914 H914 119.2 . .
N4 C915 H915 118.8 . .
N4 C915 C916 122.5(5) . .
C916 C915 H915 118.8 . .
C915 C916 H916 120.1 . .
C917 C916 C915 119.7(6) . .
C917 C916 H916 120.1 . .
C916 C917 H917 120.9 . .
C916 C917 C918 118.2(6) . .
C918 C917 H917 120.9 . .
C917 C918 H918 120.3 . .
C919 C918 C917 119.3(6) . .
C919 C918 H918 120.3 . .
N4 C919 C918 122.6(6) . .
N4 C919 H919 118.7 . .
C918 C919 H919 118.7 . .
N9 K2 N10 78.96(19) . .
N11 K2 N9 103.1(2) . .
N11 K2 N10 84.40(19) . .
N13 K2 N9 168.6(2) 2_376 .
N13 K2 N10 89.77(18) 2_376 .
N13 K2 N11 77.05(19) 2_376 .
N13 K2 N12 102.7(3) 2_376 .
N14 K2 N9 97.0(2) . .
N14 K2 N10 115.8(2) . .
N14 K2 N11 154.06(19) . .
N14 K2 N13 86.50(19) . 2_376
N14 K2 N12 81.3(2) . .
N12 K2 N9 88.6(3) . .
N12 K2 N10 159.8(2) . .
N12 K2 N11 82.9(2) . .
C945 N9 K2 119.0(5) . .
C945 N9 C949 115.6(7) . .
C949 N9 K2 124.8(6) . .
C920 N10 K2 106.5(5) . .
C920 N10 C924 115.4(6) . .
C924 N10 K2 131.0(5) . .
C930 N11 K2 125.4(5) . .
C930 N11 C934 117.5(6) . .
C934 N11 K2 105.8(5) . .
C925 N13 K2 112.0(5) . 2_376
C925 N13 C929 116.6(6) . .
C929 N13 K2 128.8(5) . 2_376
C940 N14 K2 119.4(5) . .
C944 N14 K2 124.1(5) . .
C944 N14 C940 116.4(7) . .
N10 C920 H920 117.4 . .
N10 C920 C921 125.2(7) . .
C921 C920 H920 117.4 . .
C920 C921 H921 121.0 . .
C920 C921 C922 118.0(7) . .
C922 C921 H921 121.0 . .
C921 C922 H922 120.1 . .
C923 C922 C921 119.8(7) . .
C923 C922 H922 120.1 . .
C922 C923 H923 121.2 . .
C922 C923 C924 117.5(6) . .
C924 C923 H923 121.2 . .
N10 C924 C923 123.9(7) . .
N10 C924 H924 118.0 . .
C923 C924 H924 118.0 . .
N13 C925 H925 117.7 . .
N13 C925 C926 124.6(7) . .
C926 C925 H925 117.7 . .
C925 C926 H926 121.1 . .
C927 C926 C925 117.8(7) . .
C927 C926 H926 121.1 . .
C926 C927 H927 120.5 . .
C928 C927 C926 119.0(7) . .
C928 C927 H927 120.5 . .
C927 C928 H928 120.2 . .
C927 C928 C929 119.7(7) . .
C929 C928 H928 120.2 . .
N13 C929 C928 122.2(7) . .
N13 C929 H929 118.9 . .
C928 C929 H929 118.9 . .
N11 C930 H930 118.3 . .
N11 C930 C931 123.4(8) . .
C931 C930 H930 118.3 . .
C930 C931 H931 120.8 . .
C932 C931 C930 118.4(7) . .
C932 C931 H931 120.8 . .
C931 C932 H932 120.4 . .
C931 C932 C933 119.2(7) . .
C933 C932 H932 120.4 . .
C932 C933 H933 120.2 . .
C934 C933 C932 119.7(7) . .
C934 C933 H933 120.2 . .
N11 C934 C933 121.8(7) . .
N11 C934 H934 119.1 . .
C933 C934 H934 119.1 . .
C938 C937 H937 120.0 . .
C938 C937 C936 120.0 . .
C936 C937 H937 120.0 . .
C937 C938 H938 120.0 . .
C939 C938 C937 120.0 . .
C939 C938 H938 120.0 . .
C938 C939 H939 120.0 . .
C938 C939 N12 120.0 . .
N12 C939 H939 120.0 . .
C939 N12 K2 116.3(5) . .
C935 N12 K2 122.0(5) . .
C935 N12 C939 120.0 . .
N12 C935 H935 120.0 . .
N12 C935 C936 120.0 . .
C936 C935 H935 120.0 . .
C937 C936 H936 120.0 . .
C935 C936 C937 120.0 . .
C935 C936 H936 120.0 . .
N14 C940 H940 118.1 . .
N14 C940 C941 123.8(8) . .
C941 C940 H940 118.1 . .
C940 C941 H941 121.5 . .
C942 C941 C940 117.0(8) . .
C942 C941 H941 121.5 . .
C941 C942 H942 119.2 . .
C941 C942 C943 121.6(8) . .
C943 C942 H942 119.2 . .
C942 C943 H943 121.5 . .
C944 C943 C942 117.0(8) . .
C944 C943 H943 121.5 . .
N14 C944 C943 124.1(8) . .
N14 C944 H944 117.9 . .
C943 C944 H944 117.9 . .
N9 C945 H945 117.5 . .
N9 C945 C946 125.0(8) . .
C946 C945 H945 117.5 . .
C945 C946 H946 121.2 . .
C947 C946 C945 117.7(8) . .
C947 C946 H946 121.2 . .
C946 C947 H947 120.1 . .
C946 C947 C948 119.9(9) . .
C948 C947 H947 120.1 . .
C947 C948 H948 121.0 . .
C949 C948 C947 118.0(10) . .
C949 C948 H948 121.0 . .
N9 C949 C948 123.7(9) . .
N9 C949 H949 118.2 . .
C948 C949 H949 118.2 . .
C981 C15 H15 118.0 . .
N985 C15 H15 118.0 . .
N985 C15 C981 123.9(8) . .
C15 C981 H981 120.5 . .
C982 C981 C15 118.9(9) . .
C982 C981 H981 120.5 . .
C981 C982 H982 120.7 . .
C981 C982 C983 118.7(8) . .
C983 C982 H982 120.7 . .
C982 C983 H983 120.8 . .
C982 C983 C984 118.5(7) . .
C984 C983 H983 120.8 . .
C983 C984 H984 118.7 . .
N985 C984 C983 122.7(9) . .
N985 C984 H984 118.7 . .
C15 N985 C984 117.3(8) . .
C950 N16 C954 118.0(8) . .
N16 C950 H950 117.7 . .
C951 C950 N16 124.7(7) . .
C951 C950 H950 117.7 . .
C950 C951 H951 121.2 . .
C950 C951 C952 117.6(6) . .
C952 C951 H951 121.2 . .
C951 C952 H952 119.4 . .
C951 C952 C953 121.2(7) . .
C953 C952 H952 119.4 . .
C952 C953 H953 120.2 . .
C954 C953 C952 119.5(6) . .
C954 C953 H953 120.2 . .
N16 C954 H954 120.5 . .
C953 C954 N16 118.9(7) . .
C953 C954 H954 120.5 . .
C960 N17 C964 124.4(7) . .
N17 C960 H960 121.3 . .
N17 C960 C961 117.4(6) . .
C961 C960 H960 121.3 . .
C960 C961 H961 117.8 . .
C960 C961 C962 124.4(6) . .
C962 C961 H961 117.8 . .
C961 C962 H962 121.3 . .
C961 C962 C963 117.5(6) . .
C963 C962 H962 121.3 . .
C962 C963 H963 121.0 . .
C964 C963 C962 118.0(6) . .
C964 C963 H963 121.0 . .
N17 C964 H964 120.9 . .
C963 C964 N17 118.2(7) . .
C963 C964 H964 120.9 . .
C965 N18 C969 124.7(13) . .
N18 C965 H965 122.1 . .
N18 C965 C966 115.8(11) . .
C966 C965 H965 122.1 . .
C965 C966 H966 118.0 . .
C965 C966 C967 123.9(11) . .
C967 C966 H966 118.0 . .
C966 C967 H967 120.6 . .
C966 C967 C968 118.8(10) . .
C968 C967 H967 120.6 . .
C967 C968 H968 118.9 . .
C969 C968 C967 122.2(10) . .
C969 C968 H968 118.9 . .
N18 C969 H969 122.9 . .
C968 C969 N18 114.1(12) . .
C968 C969 H969 122.9 . .
C959 N19 C955 115.9(8) . .
N19 C955 H955 119.2 . .
N19 C955 C956 121.6(8) . .
C956 C955 H955 119.2 . .
C955 C956 H956 121.0 . .
C957 C956 C955 118.0(8) . .
C957 C956 H956 121.0 . .
C956 C957 H957 120.3 . .
C956 C957 C958 119.4(8) . .
C958 C957 H957 120.3 . .
C957 C958 H958 120.1 . .
C959 C958 C957 119.9(9) . .
C959 C958 H958 120.1 . .
N19 C959 C958 125.2(9) . .
N19 C959 H959 117.4 . .
C958 C959 H959 117.4 . .
C974 N20 C970 112.3(11) . .
N20 C970 H970 120.1 . .
C971 C970 N20 119.7(10) . .
C971 C970 H970 120.1 . .
C970 C971 H971 120.4 . .
C970 C971 C972 119.1(11) . .
C972 C971 H971 120.4 . .
C971 C972 H972 117.7 . .
C973 C972 C971 124.6(11) . .
C973 C972 H972 117.7 . .
C972 C973 H973 120.8 . .
C972 C973 C974 118.4(10) . .
C974 C973 H973 120.8 . .
N20 C974 H974 117.2 . .
C973 C974 N20 125.6(12) . .
C973 C974 H974 117.2 . .
H97A C975 H97B 109.5 . .
H97A C975 H97C 109.5 . .
H97B C975 H97C 109.5 . .
C976 C975 H97A 109.5 . .
C976 C975 H97B 109.5 . .
C976 C975 H97C 109.5 . .
C975 C976 H97D 109.8 . .
C975 C976 H97E 109.8 . .
H97D C976 H97E 108.2 . .
C977 C976 C975 109.6(14) . .
C977 C976 H97D 109.8 . .
C977 C976 H97E 109.8 . .
C976 C977 H97F 110.6 . .
C976 C977 H97G 110.6 . .
C976 C977 C978 105.8(16) . .
H97F C977 H97G 108.7 . .
C978 C977 H97F 110.6 . .
C978 C977 H97G 110.6 . .
C977 C978 H97H 109.1 . .
C977 C978 H97I 109.1 . .
H97H C978 H97I 107.8 . .
C979 C978 C977 113(3) . .
C979 C978 H97H 109.1 . .
C979 C978 H97I 109.1 . .
C978 C979 H97J 105.3 . .
C978 C979 H97K 105.3 . .
H97J C979 H97K 106.0 . .
C980 C979 C978 128(3) . .
C980 C979 H97J 105.3 . .
C980 C979 H97K 105.3 . .
C979 C980 H98A 109.5 . .
C979 C980 H98B 109.5 . .
C979 C980 H98C 109.5 . .
H98A C980 H98B 109.5 . .
H98A C980 H98C 109.5 . .
H98B C980 H98C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O1 2.383(3) .
Ce1 O2 2.352(3) .
Ce1 O3 2.250(4) .
Ce1 O4 2.320(3) .
Ce1 N1 2.712(4) .
Ce1 N2 2.687(4) .
Ce2 O5 2.383(3) .
Ce2 O6 2.316(3) .
Ce2 O7 2.252(3) .
Ce2 O8 2.345(3) .
Ce2 N3 2.706(4) .
Ce2 N4 2.709(4) .
K1 O1 2.890(3) .
K1 O5 2.907(3) .
K1 C11 3.057(4) .
K1 C16 3.529(4) .
K1 C50 3.488(4) .
K1 C51 3.056(4) .
O1 C11 1.342(6) .
O2 C21 1.322(6) .
O3 C71 1.341(6) .
O4 C81 1.313(6) .
O5 C51 1.335(6) .
O6 C41 1.320(6) .
O7 C31 1.329(6) .
O8 C61 1.305(6) .
N1 C900 1.326(7) .
N1 C904 1.352(7) .
N2 C905 1.336(7) .
N2 C909 1.337(7) .
N3 C910 1.341(7) .
N3 C914 1.349(7) .
N4 C915 1.332(7) .
N4 C919 1.352(7) .
C1A H1A 0.9800 .
C1A C2A 1.523(6) .
C1A C50 1.537(6) .
C1A C60 1.515(6) .
C1 H1 0.9800 .
C1 C2 1.525(6) .
C1 C16 1.530(6) .
C1 C20 1.512(6) .
C2A C3A 1.405(6) .
C2A C7A 1.398(6) .
C2 C3 1.401(6) .
C2 C7 1.399(6) .
C3 H3 0.9300 .
C3 C4 1.391(6) .
C3A H3A 0.9300 .
C3A C4A 1.391(6) .
C4A H4A 0.9300 .
C4A C5A 1.390(7) .
C4 H4 0.9300 .
C4 C5 1.388(6) .
C5 C6 1.403(6) .
C5 C8 1.525(6) .
C5A C6A 1.407(6) .
C5A C8A 1.531(6) .
C6A H6A 0.9300 .
C6A C7A 1.392(6) .
C6 H6 0.9300 .
C6 C7 1.404(6) .
C7A H7A 0.9300 .
C7 H7 0.9300 .
C8 H8 0.9800 .
C8 C30 1.524(6) .
C8 C40 1.524(6) .
C8A H8A 0.9800 .
C8A C70 1.508(7) .
C8A C80 1.525(6) .
C11 C12 1.434(6) .
C11 C16 1.436(6) .
C12 C13 1.398(7) .
C12 C120 1.536(7) .
C13 H13 0.9300 .
C13 C14 1.403(7) .
C14 C0AA 1.385(7) .
C14 C140 1.512(7) .
C0AA H0AA 0.9300 .
C0AA C16 1.386(7) .
C20 C21 1.423(7) .
C20 C25 1.393(7) .
C21 C22 1.427(6) .
C22 C23 1.392(7) .
C22 C220 1.534(7) .
C23 H23 0.9300 .
C23 C24 1.394(8) .
C24 C25 1.385(7) .
C24 C240 1.509(8) .
C25 H25 0.9300 .
C30 C31 1.415(6) .
C30 C35 1.385(7) .
C31 C32 1.427(6) .
C32 C33 1.380(7) .
C32 C320 1.539(7) .
C33 H33 0.9300 .
C33 C34 1.402(7) .
C34 C35 1.391(7) .
C34 C340 1.504(7) .
C35 H35 0.9300 .
C40 C41 1.431(7) .
C40 C45 1.389(7) .
C41 C42 1.413(7) .
C42 C43 1.400(8) .
C42 C420 1.535(8) .
C43 H43 0.9300 .
C43 C44 1.392(8) .
C44 C45 1.393(7) .
C44 C440 1.513(8) .
C45 H45 0.9300 .
C50 C51 1.426(6) .
C50 C55 1.394(6) .
C51 C52 1.434(6) .
C52 C53 1.395(7) .
C52 C520 1.538(6) .
C53 H53 0.9300 .
C53 C54 1.402(7) .
C54 C55 1.383(7) .
C54 C540 1.512(7) .
C55 H55 0.9300 .
C60 C61 1.427(6) .
C60 C65 1.397(7) .
C61 C62 1.438(6) .
C62 C63 1.407(7) .
C62 C620 1.535(6) .
C63 H63 0.9300 .
C63 C64 1.383(7) .
C64 C65 1.399(7) .
C64 C640 1.497(7) .
C65 H65 0.9300 .
C70 C71 1.421(7) .
C70 C75 1.387(7) .
C71 C72 1.423(7) .
C72 C73 1.385(8) .
C72 C720 1.541(7) .
C73 H73 0.9300 .
C73 C74 1.395(8) .
C74 C75 1.393(7) .
C74 C740 1.505(7) .
C75 H75 0.9300 .
C80 C81 1.437(7) .
C80 C85 1.389(7) .
C81 C82 1.422(7) .
C82 C83 1.397(8) .
C82 C820 1.536(8) .
C83 H83 0.9300 .
C83 C84 1.402(9) .
C84 C85 1.390(7) .
C84 C840 1.509(8) .
C85 H85 0.9300 .
C120 C121 1.533(7) .
C120 C122 1.541(7) .
C120 C123 1.532(7) .
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 1.539(8) .
C220 C222 1.536(7) .
C220 C223 1.534(7) .
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 1.538(7) .
C320 C322 1.540(8) .
C320 C323 1.548(8) .
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 1.537(7) .
C420 C422 1.538(8) .
C420 C423 1.542(8) .
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 1.544(7) .
C520 C522 1.538(7) .
C520 C523 1.541(7) .
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 1.540(7) .
C620 C622 1.540(7) .
C620 C623 1.538(7) .
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 1.536(8) .
C720 C722 1.541(9) .
C720 C723 1.534(9) .
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 1.550(8) .
C820 C822 1.526(9) .
C820 C823 1.549(9) .
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 H900 0.9300 .
C900 C901 1.381(9) .
C901 H901 0.9300 .
C901 C902 1.371(11) .
C902 H902 0.9300 .
C902 C903 1.378(11) .
C903 H903 0.9300 .
C903 C904 1.392(9) .
C904 H904 0.9300 .
C905 H905 0.9300 .
C905 C906 1.385(8) .
C906 H906 0.9300 .
C906 C907 1.378(10) .
C907 H907 0.9300 .
C907 C908 1.378(10) .
C908 H908 0.9300 .
C908 C909 1.372(8) .
C909 H909 0.9300 .
C910 H910 0.9300 .
C910 C911 1.362(9) .
C911 H911 0.9300 .
C911 C912 1.373(11) .
C912 H912 0.9300 .
C912 C913 1.373(11) .
C913 H913 0.9300 .
C913 C914 1.385(9) .
C914 H914 0.9300 .
C915 H915 0.9300 .
C915 C916 1.386(8) .
C916 H916 0.9300 .
C916 C917 1.368(10) .
C917 H917 0.9300 .
C917 C918 1.381(10) .
C918 H918 0.9300 .
C918 C919 1.375(8) .
C919 H919 0.9300 .
K2 N9 2.910(7) .
K2 N10 2.931(6) .
K2 N11 2.889(6) .
K2 N13 2.846(6) 2_376
K2 N14 2.826(6) .
K2 N12 2.847(7) .
N9 C945 1.324(11) .
N9 C949 1.340(11) .
N10 C920 1.322(10) .
N10 C924 1.359(10) .
N11 C930 1.346(10) .
N11 C934 1.359(10) .
N13 C925 1.321(9) .
N13 C929 1.351(9) .
N14 C940 1.341(10) .
N14 C944 1.337(10) .
C920 H920 0.9300 .
C920 C921 1.361(10) .
C921 H921 0.9300 .
C921 C922 1.378(10) .
C922 H922 0.9300 .
C922 C923 1.368(10) .
C923 H923 0.9300 .
C923 C924 1.382(10) .
C924 H924 0.9300 .
C925 H925 0.9300 .
C925 C926 1.385(11) .
C926 H926 0.9300 .
C926 C927 1.369(11) .
C927 H927 0.9300 .
C927 C928 1.365(11) .
C928 H928 0.9300 .
C928 C929 1.379(11) .
C929 H929 0.9300 .
C930 H930 0.9300 .
C930 C931 1.379(10) .
C931 H931 0.9300 .
C931 C932 1.366(10) .
C932 H932 0.9300 .
C932 C933 1.390(11) .
C933 H933 0.9300 .
C933 C934 1.366(10) .
C934 H934 0.9300 .
C937 H937 0.9300 .
C937 C938 1.3900 .
C937 C936 1.3900 .
C938 H938 0.9300 .
C938 C939 1.3900 .
C939 H939 0.9300 .
C939 N12 1.3900 .
N12 C935 1.3900 .
C935 H935 0.9300 .
C935 C936 1.3900 .
C936 H936 0.9300 .
C940 H940 0.9300 .
C940 C941 1.371(11) .
C941 H941 0.9300 .
C941 C942 1.363(11) .
C942 H942 0.9300 .
C942 C943 1.366(13) .
C943 H943 0.9300 .
C943 C944 1.365(12) .
C944 H944 0.9300 .
C945 H945 0.9300 .
C945 C946 1.380(12) .
C946 H946 0.9300 .
C946 C947 1.338(16) .
C947 H947 0.9300 .
C947 C948 1.389(16) .
C948 H948 0.9300 .
C948 C949 1.367(13) .
C949 H949 0.9300 .
C15 H15 0.9300 .
C15 C981 1.394(12) .
C15 N985 1.303(12) .
C981 H981 0.9300 .
C981 C982 1.353(11) .
C982 H982 0.9300 .
C982 C983 1.375(12) .
C983 H983 0.9300 .
C983 C984 1.400(12) .
C984 H984 0.9300 .
C984 N985 1.334(11) .
N16 C950 1.373(12) .
N16 C954 1.375(11) .
C950 H950 0.9300 .
C950 C951 1.304(11) .
C951 H951 0.9300 .
C951 C952 1.364(9) .
C952 H952 0.9300 .
C952 C953 1.383(10) .
C953 H953 0.9300 .
C953 C954 1.370(11) .
C954 H954 0.9300 .
N17 C960 1.289(11) .
N17 C964 1.391(12) .
C960 H960 0.9300 .
C960 C961 1.310(9) .
C961 H961 0.9300 .
C961 C962 1.385(9) .
C962 H962 0.9300 .
C962 C963 1.394(10) .
C963 H963 0.9300 .
C963 C964 1.376(12) .
C964 H964 0.9300 .
N18 C965 1.32(2) .
N18 C969 1.428(18) .
C965 H965 0.9300 .
C965 C966 1.325(14) .
C966 H966 0.9300 .
C966 C967 1.331(13) .
C967 H967 0.9300 .
C967 C968 1.357(14) .
C968 H968 0.9300 .
C968 C969 1.335(15) .
C969 H969 0.9300 .
N19 C955 1.376(15) .
N19 C959 1.303(14) .
C955 H955 0.9300 .
C955 C956 1.406(13) .
C956 H956 0.9300 .
C956 C957 1.348(10) .
C957 H957 0.9300 .
C957 C958 1.358(11) .
C958 H958 0.9300 .
C958 C959 1.329(12) .
C959 H959 0.9300 .
N20 C970 1.485(18) .
N20 C974 1.417(15) .
C970 H970 0.9300 .
C970 C971 1.333(16) .
C971 H971 0.9300 .
C971 C972 1.368(15) .
C972 H972 0.9300 .
C972 C973 1.294(14) .
C973 H973 0.9300 .
C973 C974 1.295(13) .
C974 H974 0.9300 .
C975 H97A 0.9600 .
C975 H97B 0.9600 .
C975 H97C 0.9600 .
C975 C976 1.592(19) .
C976 H97D 0.9700 .
C976 H97E 0.9700 .
C976 C977 1.458(17) .
C977 H97F 0.9700 .
C977 H97G 0.9700 .
C977 C978 1.67(2) .
C978 H97H 0.9700 .
C978 H97I 0.9700 .
C978 C979 1.42(3) .
C979 H97J 0.9700 .
C979 H97K 0.9700 .
C979 C980 1.35(4) .
C980 H98A 0.9600 .
C980 H98B 0.9600 .
C980 H98C 0.9600 .
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
Ce1 O1 C11 K1 151.5(2) .
Ce1 O1 C11 C12 -116.3(4) .
Ce1 O1 C11 C16 64.8(4) .
Ce1 O2 C21 C20 24.8(8) .
Ce1 O2 C21 C22 -153.4(4) .
Ce1 O3 C71 C70 18.9(10) .
Ce1 O3 C71 C72 -160.6(5) .
Ce1 O4 C81 C80 -15.1(9) .
Ce1 O4 C81 C82 167.2(5) .
Ce1 N1 C900 C901 -163.7(5) .
Ce1 N1 C904 C903 166.1(4) .
Ce1 N2 C905 C906 175.4(5) .
Ce1 N2 C909 C908 -175.2(5) .
Ce2 O5 C51 K1 151.3(2) .
Ce2 O5 C51 C50 66.2(4) .
Ce2 O5 C51 C52 -116.2(4) .
Ce2 O6 C41 C40 -10.7(9) .
Ce2 O6 C41 C42 169.1(5) .
Ce2 O7 C31 C30 19.5(9) .
Ce2 O7 C31 C32 -160.5(5) .
Ce2 O8 C61 C60 23.1(9) .
Ce2 O8 C61 C62 -155.1(4) .
Ce2 N3 C910 C911 -164.4(5) .
Ce2 N3 C914 C913 165.8(4) .
Ce2 N4 C915 C916 174.8(5) .
Ce2 N4 C919 C918 -174.4(5) .
K1 O1 C11 C12 92.1(4) .
K1 O1 C11 C16 -86.7(4) .
K1 O5 C51 C50 -85.1(4) .
K1 O5 C51 C52 92.5(4) .
K1 C11 C12 C13 -107.3(4) .
K1 C11 C12 C120 71.8(4) .
K1 C11 C16 C1 -63.8(4) .
K1 C11 C16 C0AA 112.4(4) .
K1 C50 C51 O5 70.9(3) .
K1 C50 C51 C52 -106.7(4) .
K1 C50 C55 C54 69.3(5) .
K1 C51 C52 C53 -105.8(4) .
K1 C51 C52 C520 72.9(4) .
O1 C11 C12 C13 178.8(4) .
O1 C11 C12 C120 -2.1(7) .
O1 C11 C16 K1 71.0(4) .
O1 C11 C16 C1 7.2(6) .
O1 C11 C16 C0AA -176.6(4) .
O2 C21 C22 C23 178.1(5) .
O2 C21 C22 C220 1.0(8) .
O3 C71 C72 C73 175.1(5) .
O3 C71 C72 C720 -2.9(8) .
O4 C81 C82 C83 -179.0(5) .
O4 C81 C82 C820 3.0(8) .
O5 C51 C52 C53 179.3(4) .
O5 C51 C52 C520 -1.9(6) .
O6 C41 C42 C43 -179.3(5) .
O6 C41 C42 C420 5.1(7) .
O7 C31 C32 C33 174.6(4) .
O7 C31 C32 C320 -4.3(7) .
O8 C61 C62 C63 178.6(4) .
O8 C61 C62 C620 2.6(7) .
N1 C900 C901 C902 -1.3(11) .
N2 C905 C906 C907 0.3(11) .
N3 C910 C911 C912 0.1(11) .
N4 C915 C916 C917 1.6(10) .
C1A C2A C3A C4A -174.6(4) .
C1A C2A C7A C6A 173.3(4) .
C1A C50 C51 K1 -65.1(4) .
C1A C50 C51 O5 5.9(6) .
C1A C50 C51 C52 -171.8(4) .
C1A C50 C55 C54 173.6(4) .
C1A C60 C61 O8 -0.4(6) .
C1A C60 C61 C62 177.9(4) .
C1A C60 C65 C64 -178.4(4) .
C1 C2 C3 C4 -174.9(4) .
C1 C2 C7 C6 173.4(4) .
C1 C20 C21 O2 -0.2(6) .
C1 C20 C21 C22 178.0(4) .
C1 C20 C25 C24 -177.9(5) .
C2A C1A C50 K1 39.1(3) .
C2A C1A C50 C51 91.6(5) .
C2A C1A C50 C55 -84.8(5) .
C2A C1A C60 C61 -154.7(4) .
C2A C1A C60 C65 22.7(6) .
C2A C3A C4A C5A 1.2(7) .
C2 C1 C16 K1 39.0(3) .
C2 C1 C16 C11 89.7(5) .
C2 C1 C16 C0AA -86.4(5) .
C2 C1 C20 C21 -156.4(4) .
C2 C1 C20 C25 20.6(6) .
C2 C3 C4 C5 1.9(7) .
C3 C2 C7 C6 -2.0(7) .
C3 C4 C5 C6 -2.7(7) .
C3 C4 C5 C8 168.4(4) .
C3A C2A C7A C6A -2.5(7) .
C3A C4A C5A C6A -2.1(7) .
C3A C4A C5A C8A 169.0(4) .
C4A C5A C6A C7A 0.7(7) .
C4A C5A C8A C70 169.2(4) .
C4A C5A C8A C80 37.0(6) .
C4 C5 C6 C7 1.1(7) .
C4 C5 C8 C30 166.9(4) .
C4 C5 C8 C40 35.8(6) .
C5 C6 C7 C2 1.2(7) .
C5 C8 C30 C31 121.1(4) .
C5 C8 C30 C35 -58.8(6) .
C5 C8 C40 C41 -125.3(4) .
C5 C8 C40 C45 53.2(6) .
C5A C6A C7A C2A 1.6(7) .
C5A C8A C70 C71 123.5(5) .
C5A C8A C70 C75 -58.6(6) .
C5A C8A C80 C81 -120.8(5) .
C5A C8A C80 C85 56.7(6) .
C6A C5A C8A C70 -20.2(6) .
C6A C5A C8A C80 -152.3(4) .
C6 C5 C8 C30 -22.4(6) .
C6 C5 C8 C40 -153.5(4) .
C7A C2A C3A C4A 1.1(7) .
C7 C2 C3 C4 0.5(7) .
C8 C5 C6 C7 -169.7(4) .
C8 C30 C31 O7 4.3(6) .
C8 C30 C31 C32 -175.8(4) .
C8 C30 C35 C34 -179.7(4) .
C8 C40 C41 O6 -2.8(6) .
C8 C40 C41 C42 177.3(4) .
C8 C40 C45 C44 -178.0(5) .
C8A C5A C6A C7A -170.1(4) .
C8A C70 C71 O3 1.5(7) .
C8A C70 C71 C72 -179.0(4) .
C8A C70 C75 C74 -177.5(5) .
C8A C80 C81 O4 -2.7(7) .
C8A C80 C81 C82 175.1(4) .
C8A C80 C85 C84 -178.0(5) .
C11 C12 C13 C14 -1.1(7) .
C11 C12 C120 C121 -173.8(4) .
C11 C12 C120 C122 -55.1(6) .
C11 C12 C120 C123 65.3(6) .
C12 C11 C16 K1 -107.9(4) .
C12 C11 C16 C1 -171.7(4) .
C12 C11 C16 C0AA 4.5(6) .
C12 C13 C14 C0AA 2.4(7) .
C12 C13 C14 C140 -178.9(5) .
C13 C12 C120 C121 5.2(6) .
C13 C12 C120 C122 123.9(5) .
C13 C12 C120 C123 -115.7(5) .
C13 C14 C0AA C16 -0.1(7) .
C14 C0AA C16 K1 67.0(6) .
C14 C0AA C16 C1 172.8(4) .
C14 C0AA C16 C11 -3.3(7) .
C16 C1 C2 C3 49.4(6) .
C16 C1 C2 C7 -125.8(4) .
C16 C1 C20 C21 76.6(5) .
C16 C1 C20 C25 -106.4(5) .
C16 C11 C12 C13 -2.3(6) .
C16 C11 C12 C120 176.7(4) .
C20 C1 C2 C3 -79.5(5) .
C20 C1 C2 C7 105.3(5) .
C20 C1 C16 K1 168.9(3) .
C20 C1 C16 C11 -140.4(4) .
C20 C1 C16 C0AA 43.5(6) .
C20 C21 C22 C23 0.0(7) .
C20 C21 C22 C220 -177.2(4) .
C21 C20 C25 C24 -1.1(8) .
C21 C22 C23 C24 -0.9(8) .
C21 C22 C220 C221 63.9(6) .
C21 C22 C220 C222 -56.8(7) .
C21 C22 C220 C223 -177.3(5) .
C22 C23 C24 C25 0.8(8) .
C22 C23 C24 C240 -176.6(6) .
C23 C22 C220 C221 -113.2(6) .
C23 C22 C220 C222 126.1(5) .
C23 C22 C220 C223 5.6(7) .
C23 C24 C25 C20 0.2(8) .
C25 C20 C21 O2 -177.3(4) .
C25 C20 C21 C22 1.0(7) .
C30 C8 C40 C41 103.5(5) .
C30 C8 C40 C45 -78.0(5) .
C30 C31 C32 C33 -5.4(7) .
C30 C31 C32 C320 175.7(4) .
C31 C30 C35 C34 0.5(7) .
C31 C32 C33 C34 2.3(8) .
C31 C32 C320 C321 -172.3(5) .
C31 C32 C320 C322 68.2(6) .
C31 C32 C320 C323 -52.4(6) .
C32 C33 C34 C35 2.2(8) .
C32 C33 C34 C340 -179.8(5) .
C33 C32 C320 C321 8.8(7) .
C33 C32 C320 C322 -110.7(5) .
C33 C32 C320 C323 128.7(5) .
C33 C34 C35 C30 -3.6(7) .
C35 C30 C31 O7 -175.9(4) .
C35 C30 C31 C32 4.1(7) .
C40 C8 C30 C31 -108.2(5) .
C40 C8 C30 C35 71.9(5) .
C40 C41 C42 C43 0.6(7) .
C40 C41 C42 C420 -175.0(4) .
C41 C40 C45 C44 0.5(7) .
C41 C42 C43 C44 0.8(8) .
C41 C42 C420 C421 179.0(5) .
C41 C42 C420 C422 -61.5(6) .
C41 C42 C420 C423 58.7(6) .
C42 C43 C44 C45 -1.5(8) .
C42 C43 C44 C440 -177.8(6) .
C43 C42 C420 C421 3.4(7) .
C43 C42 C420 C422 122.9(5) .
C43 C42 C420 C423 -116.9(6) .
C43 C44 C45 C40 0.8(8) .
C45 C40 C41 O6 178.7(4) .
C45 C40 C41 C42 -1.2(7) .
C50 C1A C2A C3A 48.7(6) .
C50 C1A C2A C7A -126.9(4) .
C50 C1A C60 C61 78.3(5) .
C50 C1A C60 C65 -104.3(5) .
C50 C51 C52 C53 -3.1(6) .
C50 C51 C52 C520 175.7(4) .
C51 C50 C55 C54 -2.8(7) .
C51 C52 C53 C54 -0.5(7) .
C51 C52 C520 C521 64.3(6) .
C51 C52 C520 C522 -175.7(4) .
C51 C52 C520 C523 -56.8(6) .
C52 C53 C54 C55 2.4(7) .
C52 C53 C54 C540 -179.4(5) .
C53 C52 C520 C521 -116.9(5) .
C53 C52 C520 C522 3.1(6) .
C53 C52 C520 C523 122.0(5) .
C53 C54 C55 C50 -0.7(7) .
C55 C50 C51 K1 111.4(4) .
C55 C50 C51 O5 -177.7(4) .
C55 C50 C51 C52 4.7(6) .
C60 C1A C2A C3A -79.5(5) .
C60 C1A C2A C7A 104.9(5) .
C60 C1A C50 K1 168.3(3) .
C60 C1A C50 C51 -139.1(4) .
C60 C1A C50 C55 44.5(6) .
C60 C61 C62 C63 0.3(7) .
C60 C61 C62 C620 -175.7(4) .
C61 C60 C65 C64 -1.1(7) .
C61 C62 C63 C64 -0.5(8) .
C61 C62 C620 C621 -58.4(6) .
C61 C62 C620 C622 61.9(6) .
C61 C62 C620 C623 -178.8(5) .
C62 C63 C64 C65 -0.1(8) .
C62 C63 C64 C640 -177.0(5) .
C63 C62 C620 C621 125.7(5) .
C63 C62 C620 C622 -114.0(5) .
C63 C62 C620 C623 5.3(7) .
C63 C64 C65 C60 0.9(7) .
C65 C60 C61 O8 -177.8(4) .
C65 C60 C61 C62 0.5(7) .
C70 C8A C80 C81 106.0(5) .
C70 C8A C80 C85 -76.5(6) .
C70 C71 C72 C73 -4.4(7) .
C70 C71 C72 C720 177.5(5) .
C71 C70 C75 C74 0.4(8) .
C71 C72 C73 C74 2.5(8) .
C71 C72 C720 C721 -174.7(5) .
C71 C72 C720 C722 -55.2(7) .
C71 C72 C720 C723 66.5(6) .
C72 C73 C74 C75 0.9(8) .
C72 C73 C74 C740 -178.5(5) .
C73 C72 C720 C721 7.3(8) .
C73 C72 C720 C722 126.9(6) .
C73 C72 C720 C723 -111.5(6) .
C73 C74 C75 C70 -2.4(8) .
C75 C70 C71 O3 -176.5(4) .
C75 C70 C71 C72 3.1(7) .
C80 C8A C70 C71 -105.3(5) .
C80 C8A C70 C75 72.7(6) .
C80 C81 C82 C83 3.1(8) .
C80 C81 C82 C820 -174.8(5) .
C81 C80 C85 C84 -0.5(8) .
C81 C82 C83 C84 -1.2(9) .
C81 C82 C820 C821 178.3(6) .
C81 C82 C820 C822 -61.6(7) .
C81 C82 C820 C823 58.9(7) .
C82 C83 C84 C85 -1.6(9) .
C82 C83 C84 C840 -179.0(6) .
C83 C82 C820 C821 0.4(8) .
C83 C82 C820 C822 120.5(6) .
C83 C82 C820 C823 -119.0(6) .
C83 C84 C85 C80 2.5(8) .
C85 C80 C81 O4 179.8(4) .
C85 C80 C81 C82 -2.3(7) .
C120 C12 C13 C14 179.8(4) .
C140 C14 C0AA C16 -178.8(5) .
C220 C22 C23 C24 176.3(5) .
C240 C24 C25 C20 177.6(6) .
C320 C32 C33 C34 -178.8(5) .
C340 C34 C35 C30 178.4(5) .
C420 C42 C43 C44 176.5(5) .
C440 C44 C45 C40 177.1(6) .
C520 C52 C53 C54 -179.2(4) .
C540 C54 C55 C50 -178.9(5) .
C620 C62 C63 C64 175.5(5) .
C640 C64 C65 C60 177.9(5) .
C720 C72 C73 C74 -179.5(5) .
C740 C74 C75 C70 177.0(5) .
C820 C82 C83 C84 176.7(6) .
C840 C84 C85 C80 179.9(6) .
C900 N1 C904 C903 0.1(8) .
C900 C901 C902 C903 0.0(10) .
C901 C902 C903 C904 1.3(10) .
C902 C903 C904 N1 -1.4(9) .
C904 N1 C900 C901 1.3(9) .
C905 N2 C909 C908 0.8(9) .
C905 C906 C907 C908 0.5(11) .
C906 C907 C908 C909 -0.7(11) .
C907 C908 C909 N2 0.0(11) .
C909 N2 C905 C906 -1.0(10) .
C910 N3 C914 C913 0.5(8) .
C910 C911 C912 C913 -0.4(11) .
C911 C912 C913 C914 0.7(10) .
C912 C913 C914 N3 -0.8(9) .
C914 N3 C910 C911 -0.2(9) .
C915 N4 C919 C918 0.2(9) .
C915 C916 C917 C918 -2.4(10) .
C916 C917 C918 C919 2.2(10) .
C917 C918 C919 N4 -1.1(10) .
C919 N4 C915 C916 -0.5(9) .
K2 N9 C945 C946 -175.7(7) .
K2 N9 C949 C948 173.2(10) .
K2 N10 C920 C921 -154.9(7) .
K2 N10 C924 C923 146.4(6) .
K2 N11 C930 C931 -137.9(6) .
K2 N11 C934 C933 145.2(7) .
K2 N13 C925 C926 -164.8(6) 2_376
K2 N13 C929 C928 163.5(6) 2_376
K2 N14 C940 C941 178.8(7) .
K2 N14 C944 C943 -179.3(7) .
K2 N12 C935 C936 164.4(7) .
N9 C945 C946 C947 3.3(15) .
N10 C920 C921 C922 0.2(13) .
N11 C930 C931 C932 -0.4(12) .
N13 C925 C926 C927 -1.2(11) .
N14 C940 C941 C942 -0.6(14) .
C920 N10 C924 C923 0.2(11) .
C920 C921 C922 C923 1.0(12) .
C921 C922 C923 C924 -1.5(11) .
C922 C923 C924 N10 1.0(11) .
C924 N10 C920 C921 -0.8(12) .
C925 N13 C929 C928 3.5(11) .
C925 C926 C927 C928 2.1(10) .
C926 C927 C928 C929 -0.2(11) .
C927 C928 C929 N13 -2.7(12) .
C929 N13 C925 C926 -1.6(11) .
C930 N11 C934 C933 -0.6(11) .
C930 C931 C932 C933 0.3(11) .
C931 C932 C933 C934 -0.4(12) .
C932 C933 C934 N11 0.6(12) .
C934 N11 C930 C931 0.5(11) .
C937 C938 C939 N12 0.0 .
C938 C937 C936 C935 0.0 .
C938 C939 N12 K2 -165.3(6) .
C938 C939 N12 C935 0.0 .
C939 N12 C935 C936 0.0 .
N12 C935 C936 C937 0.0 .
C936 C937 C938 C939 0.0 .
C940 N14 C944 C943 -2.1(13) .
C940 C941 C942 C943 0.2(14) .
C941 C942 C943 C944 -0.7(14) .
C942 C943 C944 N14 1.7(14) .
C944 N14 C940 C941 1.5(13) .
C945 N9 C949 C948 2.1(17) .
C945 C946 C947 C948 -0.3(17) .
C946 C947 C948 C949 -1(2) .
C947 C948 C949 N9 1(2) .
C949 N9 C945 C946 -4.1(15) .
C15 C981 C982 C983 -0.4(12) .
C981 C15 N985 C984 0.6(13) .
C981 C982 C983 C984 0.2(11) .
C982 C983 C984 N985 0.4(12) .
C983 C984 N985 C15 -0.8(13) .
N985 C15 C981 C982 0.0(13) .
N16 C950 C951 C952 0.0(13) .
C950 N16 C954 C953 -0.2(13) .
C950 C951 C952 C953 0.9(11) .
C951 C952 C953 C954 -1.4(11) .
C952 C953 C954 N16 1.0(12) .
C954 N16 C950 C951 -0.3(15) .
N17 C960 C961 C962 -2.1(11) .
C960 N17 C964 C963 -1.6(13) .
C960 C961 C962 C963 1.1(10) .
C961 C962 C963 C964 -0.2(10) .
C962 C963 C964 N17 0.4(11) .
C964 N17 C960 C961 2.4(12) .
N18 C965 C966 C967 -7(2) .
C965 N18 C969 C968 3(3) .
C965 C966 C967 C968 6.2(17) .
C966 C967 C968 C969 0.3(16) .
C967 C968 C969 N18 -4(2) .
C969 N18 C965 C966 3(3) .
N19 C955 C956 C957 1.2(12) .
C955 N19 C959 C958 0.2(14) .
C955 C956 C957 C958 0.1(11) .
C956 C957 C958 C959 -1.2(12) .
C957 C958 C959 N19 1.1(14) .
C959 N19 C955 C956 -1.3(13) .
N20 C970 C971 C972 -2.4(16) .
C970 N20 C974 C973 4.2(18) .
C970 C971 C972 C973 1.4(18) .
C971 C972 C973 C974 2.6(19) .
C972 C973 C974 N20 -6(2) .
C974 N20 C970 C971 -0.1(15) .
C975 C976 C977 C978 178.6(13) .
C976 C977 C978 C979 -178.6(18) .
C977 C978 C979 C980 63(5) .
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 0.000 0.500 0.500 192.5 48.0
2 0.143 0.951 0.887 19.4 1.6
3 0.500 0.500 0.000 514.0 109.3
4 0.172 0.817 0.688 8.1 0.4
5 0.857 0.049 0.113 19.4 1.6
6 0.828 0.183 0.312 8.1 0.6
