# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_p16039_monoclinic
_database_code_depnum_ccdc_archive 'CCDC 1919080'
loop_
_audit_author_name
_audit_author_address
'Kai Wang' 'Georgia Institute of Technology'
_audit_update_record             
;
2019-07-18 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C148 H212 K8 O19'
_chemical_formula_sum            'C148 H212 K8 O19'
_chemical_formula_weight         2607.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H30 O4 K4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.9449(7)
_cell_length_b                   27.0456(9)
_cell_length_c                   25.5786(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.896(3)
_cell_angle_gamma                90
_cell_volume                     15722.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18394
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24.5230
_cell_measurement_theta_min      2.9980
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.937
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5616
_exptl_crystal_size_max          0.7994
_exptl_crystal_size_mid          0.5264
_exptl_crystal_size_min          0.1778
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1376
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            205920
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.108
_diffrn_reflns_theta_max         24.108
_diffrn_reflns_theta_min         2.846
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   26.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.2694  -99.0000  -30.0000 51

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   26.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.2694  -99.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
  3 omega  -88.00  -34.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.2694 -179.0000 -180.0000 54

#__ type_ start__ end____ width___ exp.time_
  4 omega  -88.00  -34.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.2694 -179.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega  -83.00    4.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.2694  -57.0000  -90.0000 87

#__ type_ start__ end____ width___ exp.time_
  6 omega  -88.00  -34.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.2694 -179.0000  -60.0000 54

#__ type_ start__ end____ width___ exp.time_
  7 omega  -83.00    4.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.2694  -57.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
  8 omega  -37.00   56.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.2694   38.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
  9 omega  -43.00   55.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.2694   77.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
 10 omega  -83.00    4.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.2694  -57.0000   60.0000 87

#__ type_ start__ end____ width___ exp.time_
 11 omega   34.00   82.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9881  179.0000 -150.0000 48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0292463000
_diffrn_orient_matrix_UB_12      0.0088298000
_diffrn_orient_matrix_UB_13      -0.0012062000
_diffrn_orient_matrix_UB_21      -0.0107460000
_diffrn_orient_matrix_UB_22      -0.0245135000
_diffrn_orient_matrix_UB_23      -0.0038357000
_diffrn_orient_matrix_UB_31      0.0015771000
_diffrn_orient_matrix_UB_32      -0.0029963000
_diffrn_orient_matrix_UB_33      0.0277154000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12916
_reflns_number_total             24952
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.06
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1608
_refine_ls_number_reflns         24952
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.0942
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1197P)²+23.9256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2219
_refine_ls_wR_factor_ref         0.2786
_refine_special_details          ?
_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. Rigid body (RIGU) restrains
 O10, C904, C905, C906, C907
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C1(H1), C1A(H1A), C8A(H8A), C8(H8)
3.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), C916(H91M,H91N), C917(H91O,H91P),
 C918(H91Q,H91R), C919(H91S,H91T), C920(H92A,H92B), C921(H92C,H92D), C922(H92E,
 H92F), C923(H92G,H92H), C928(H92I,H92J), C929(H92K,H92L), C930(H93A,H93B),
 C931(H93C,H93D), C932(H93E,H93F), C933(H93G,H93H), C934(H93I,H93J), C935(H93K,
 H93L), C936(H93M,H93N), C937(H93O,H93P), C938(H93Q,H93R), C939(H93S,H93T),
 C940(H94A,H94B), C941(H94C,H94D), C942(H94E,H94F), C943(H94G,H94H), C944(H94I,
 H94J), C945(H94K,H94L), C946(H94M,H94N), C947(H94O,H94P)
3.c Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C3(H3), C4(H4), C4A(H4A), C6A(H6A), C6(H6), 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), C83(H83), C85(H85)
3.d Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC), C121(H12A,H12B,H12C), C122(H12D,H12E,H12F), C123(H12G,
 H12H,H12I), C140(H14A,H14B,H14C), C221(H22A,H22B,H22C), C222(H22D,H22E,H22F),
 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
K1 K 0.35686(7) 0.24578(6) 0.29960(7) 0.0781(5) Uani 1 1 d . . . . .
K2 K 0.39394(6) 0.42699(5) 0.19998(5) 0.0536(4) Uani 1 1 d . . . . .
K3 K 0.42883(6) 0.41974(5) 0.36319(6) 0.0620(4) Uani 1 1 d . . . . .
K4 K 0.23442(6) 0.45882(5) 0.20993(5) 0.0514(3) Uani 1 1 d . . . . .
K5 K 0.23471(6) 0.59849(5) 0.18789(6) 0.0660(4) Uani 1 1 d . . . . .
K6 K 0.05875(6) 0.61566(5) 0.19838(5) 0.0525(4) Uani 1 1 d . . . . .
K7 K 0.11352(7) 0.67508(6) 0.33332(7) 0.0774(5) Uani 1 1 d . . . . .
K8 K 0.14235(6) 0.83133(5) 0.25817(5) 0.0560(4) Uani 1 1 d . . . . .
O1 O 0.30408(18) 0.37643(14) 0.21998(15) 0.0547(10) Uani 1 1 d . . . . .
O2 O 0.39771(17) 0.32534(14) 0.35463(16) 0.0539(10) Uani 1 1 d . . . . .
O3 O 0.03429(16) 0.61106(13) 0.29253(15) 0.0495(10) Uani 1 1 d . . . . .
O4 O 0.15115(15) 0.53182(13) 0.19010(14) 0.0439(9) Uani 1 1 d . . . . .
O5 O 0.14847(16) 0.67699(13) 0.21916(15) 0.0510(10) Uani 1 1 d . . . . .
O6 O 0.15585(16) 0.76309(13) 0.33423(14) 0.0435(9) Uani 1 1 d . . . . .
O7 O 0.46574(16) 0.45735(13) 0.27897(15) 0.0501(10) Uani 1 1 d . . . . .
O8 O 0.31326(16) 0.51380(14) 0.17897(14) 0.0474(9) Uani 1 1 d . . . . .
O9 O 0.4588(3) 0.2513(3) 0.2594(3) 0.131(2) Uani 1 1 d . . . . .
O10 O 0.3420(4) 0.1574(3) 0.2474(4) 0.161(3) Uani 1 1 d . U . . .
O11 O 0.3077(2) 0.1862(2) 0.3791(2) 0.0920(16) Uani 1 1 d . . . . .
O12 O 0.2355(2) 0.90486(19) 0.2900(2) 0.0782(13) Uani 1 1 d . . . . .
O13 O 0.1042(4) 0.9026(3) 0.1828(3) 0.134(3) Uani 1 1 d . . . . .
O14 O 0.0239(2) 0.82379(17) 0.2644(2) 0.0785(14) Uani 1 1 d . . . . .
O15 O 0.2969(3) 0.6632(2) 0.1122(2) 0.0951(16) Uani 1 1 d . . . . .
O16 O 0.4176(3) 0.4795(2) 0.4420(3) 0.129(2) Uani 1 1 d . . . . .
O17 O 0.1924(3) 0.6488(2) 0.4208(2) 0.109(2) Uani 1 1 d . . . . .
O18 O -0.0470(2) 0.6175(2) 0.1331(2) 0.0937(16) Uani 1 1 d . . . . .
O19 O 0.4639(2) 0.3961(2) 0.1285(2) 0.0869(15) Uani 1 1 d . . . . .
C0AA C 0.4506(3) 0.2622(3) 0.5147(3) 0.077(2) Uani 1 1 d . . . . .
H0AA H 0.451125 0.288457 0.540065 0.116 Uiso 1 1 calc GR . . . .
H0AB H 0.487129 0.244395 0.520789 0.116 Uiso 1 1 calc GR . . . .
H0AC H 0.418673 0.240126 0.518366 0.116 Uiso 1 1 calc GR . . . .
C1 C 0.2907(2) 0.37374(18) 0.3274(2) 0.0425(13) Uani 1 1 d . . . . .
H1 H 0.325249 0.388084 0.314414 0.051 Uiso 1 1 calc R . . . .
C1A C 0.2433(2) 0.71025(18) 0.2925(2) 0.0395(13) Uani 1 1 d . . . . .
H1A H 0.208710 0.691487 0.299699 0.047 Uiso 1 1 calc R . . . .
C2 C 0.2441(2) 0.41443(19) 0.3230(2) 0.0400(13) Uani 1 1 d . . . . .
C2A C 0.2897(2) 0.67060(19) 0.2862(2) 0.0413(13) Uani 1 1 d . . . . .
C3A C 0.3280(2) 0.6736(2) 0.2500(2) 0.0455(14) Uani 1 1 d . . . . .
H3A H 0.329339 0.702502 0.230502 0.055 Uiso 1 1 calc R . . . .
C3 C 0.1865(2) 0.40453(19) 0.3061(2) 0.0465(14) Uani 1 1 d . . . . .
H3 H 0.174814 0.371761 0.300914 0.056 Uiso 1 1 calc R . . . .
C4 C 0.1448(2) 0.4412(2) 0.2964(2) 0.0432(13) Uani 1 1 d . . . . .
H4 H 0.105883 0.432655 0.284963 0.052 Uiso 1 1 calc R . . . .
C4A C 0.3652(2) 0.6347(2) 0.2412(2) 0.0467(14) Uani 1 1 d . . . . .
H4A H 0.391131 0.638309 0.216530 0.056 Uiso 1 1 calc R . . . .
C5A C 0.3642(2) 0.59052(19) 0.2687(2) 0.0402(13) Uani 1 1 d . . . . .
C5 C 0.1600(2) 0.49087(19) 0.30332(19) 0.0381(13) Uani 1 1 d . . . . .
C6A C 0.3274(3) 0.5886(2) 0.3071(2) 0.0517(15) Uani 1 1 d . . . . .
H6A H 0.327383 0.560373 0.327853 0.062 Uiso 1 1 calc R . . . .
C6 C 0.2175(2) 0.50084(19) 0.3236(2) 0.0452(14) Uani 1 1 d . . . . .
H6 H 0.228579 0.533303 0.331872 0.054 Uiso 1 1 calc R . . . .
C7 C 0.2594(2) 0.4636(2) 0.3321(2) 0.0484(14) Uani 1 1 d . . . . .
H7 H 0.298286 0.471792 0.344122 0.058 Uiso 1 1 calc R . . . .
C7A C 0.2905(3) 0.6273(2) 0.3158(2) 0.0515(15) Uani 1 1 d . . . . .
H7A H 0.265879 0.624406 0.341635 0.062 Uiso 1 1 calc R . . . .
C8A C 0.4018(2) 0.54587(19) 0.2584(2) 0.0424(13) Uani 1 1 d . . . . .
H8A H 0.379019 0.516406 0.264986 0.051 Uiso 1 1 calc R . . . .
C8 C 0.1133(2) 0.53069(18) 0.2909(2) 0.0390(13) Uani 1 1 d . . . . .
H8 H 0.133393 0.561124 0.282795 0.047 Uiso 1 1 calc R . . . .
C10 C 0.2698(2) 0.33175(19) 0.2897(2) 0.0431(14) Uani 1 1 d . . . . .
C11 C 0.2782(3) 0.3370(2) 0.2359(2) 0.0491(15) Uani 1 1 d . . . . .
C12 C 0.2567(3) 0.2975(2) 0.2005(2) 0.0574(17) Uani 1 1 d . . . . .
C13 C 0.2254(3) 0.2585(2) 0.2203(3) 0.0620(17) Uani 1 1 d . . . . .
H13 H 0.211129 0.233355 0.197245 0.074 Uiso 1 1 calc R . . . .
C14 C 0.2146(3) 0.2556(2) 0.2715(3) 0.0599(17) Uani 1 1 d . . . . .
C15 C 0.2383(3) 0.2925(2) 0.3062(2) 0.0530(15) Uani 1 1 d . . . . .
H15 H 0.232751 0.290614 0.341477 0.064 Uiso 1 1 calc R . . . .
C20 C 0.3116(2) 0.35648(19) 0.3843(2) 0.0435(14) Uani 1 1 d . . . . .
C21 C 0.3658(2) 0.3305(2) 0.3929(2) 0.0447(14) Uani 1 1 d . . . . .
C22 C 0.3842(3) 0.31261(19) 0.4455(2) 0.0470(15) Uani 1 1 d . . . . .
C23 C 0.3499(3) 0.3220(2) 0.4839(2) 0.0551(16) Uani 1 1 d . . . . .
H23 H 0.362300 0.310031 0.517681 0.066 Uiso 1 1 calc R . . . .
C24 C 0.2970(3) 0.3487(2) 0.4754(2) 0.0509(15) Uani 1 1 d . . . . .
C25 C 0.2790(2) 0.3648(2) 0.4241(2) 0.0457(14) Uani 1 1 d . . . . .
H25 H 0.243563 0.381818 0.416679 0.055 Uiso 1 1 calc R . . . .
C30 C 0.0813(2) 0.54146(19) 0.3372(2) 0.0413(13) Uani 1 1 d . . . . .
C31 C 0.0400(2) 0.58136(19) 0.3343(2) 0.0419(13) Uani 1 1 d . . . . .
C32 C 0.0050(3) 0.5872(2) 0.3759(2) 0.0531(16) Uani 1 1 d . . . . .
C33 C 0.0191(3) 0.5583(2) 0.4219(3) 0.0585(17) Uani 1 1 d . . . . .
H33 H -0.001181 0.563948 0.450412 0.070 Uiso 1 1 calc R . . . .
C34 C 0.0618(3) 0.5220(2) 0.4264(2) 0.0530(15) Uani 1 1 d . . . . .
C35 C 0.0913(3) 0.5139(2) 0.3833(2) 0.0488(14) Uani 1 1 d . . . . .
H35 H 0.119081 0.488667 0.385487 0.059 Uiso 1 1 calc R . . . .
C40 C 0.0736(2) 0.51461(18) 0.2402(2) 0.0392(13) Uani 1 1 d . . . . .
C41 C 0.0981(2) 0.51345(19) 0.1917(2) 0.0399(13) Uani 1 1 d . . . . .
C42 C 0.0620(3) 0.4937(2) 0.1467(2) 0.0481(15) Uani 1 1 d . . . . .
C43 C 0.0056(3) 0.4784(2) 0.1524(3) 0.0566(16) Uani 1 1 d . . . . .
H43 H -0.017465 0.465094 0.122950 0.068 Uiso 1 1 calc R . . . .
C44 C -0.0185(3) 0.4814(2) 0.1983(3) 0.0580(16) Uani 1 1 d . . . . .
C45 C 0.0168(2) 0.49951(19) 0.2425(2) 0.0461(14) Uani 1 1 d . . . . .
H45 H 0.001768 0.501446 0.274386 0.055 Uiso 1 1 calc R . . . .
C50 C 0.2229(2) 0.73741(18) 0.2416(2) 0.0378(12) Uani 1 1 d . . . . .
C51 C 0.1737(2) 0.71891(19) 0.2078(2) 0.0397(13) Uani 1 1 d . . . . .
C52 C 0.1526(2) 0.74794(19) 0.1618(2) 0.0447(14) Uani 1 1 d . . . . .
C53 C 0.1841(3) 0.7900(2) 0.1516(2) 0.0480(15) Uani 1 1 d . . . . .
H53 H 0.170247 0.808572 0.121928 0.058 Uiso 1 1 calc R . . . .
C54 C 0.2347(3) 0.8061(2) 0.1829(2) 0.0480(14) Uani 1 1 d . . . . .
C55 C 0.2518(2) 0.77931(19) 0.2287(2) 0.0417(13) Uani 1 1 d . . . . .
H55 H 0.284277 0.790132 0.251659 0.050 Uiso 1 1 calc R . . . .
C60 C 0.2575(2) 0.74405(19) 0.3404(2) 0.0411(13) Uani 1 1 d . . . . .
C61 C 0.2089(3) 0.76921(19) 0.3586(2) 0.0407(13) Uani 1 1 d . . . . .
C62 C 0.2223(3) 0.7991(2) 0.4051(2) 0.0465(14) Uani 1 1 d . . . . .
C63 C 0.2798(3) 0.8034(2) 0.4285(2) 0.0546(16) Uani 1 1 d . . . . .
H63 H 0.287684 0.823433 0.458166 0.066 Uiso 1 1 calc R . . . .
C64 C 0.3268(3) 0.7796(2) 0.4102(2) 0.0580(16) Uani 1 1 d . . . . .
C65 C 0.3137(3) 0.7500(2) 0.3654(2) 0.0514(15) Uani 1 1 d . . . . .
H65 H 0.344255 0.733846 0.352047 0.062 Uiso 1 1 calc R . . . .
C70 C 0.4587(2) 0.5435(2) 0.2965(2) 0.0428(13) Uani 1 1 d . . . . .
C71 C 0.4902(2) 0.4974(2) 0.3013(2) 0.0464(14) Uani 1 1 d . . . . .
C72 C 0.5476(2) 0.4976(2) 0.3318(2) 0.0466(14) Uani 1 1 d . . . . .
C73 C 0.5667(3) 0.5400(2) 0.3598(2) 0.0571(16) Uani 1 1 d . . . . .
H73 H 0.603333 0.539507 0.380569 0.069 Uiso 1 1 calc R . . . .
C74 C 0.5338(3) 0.5828(2) 0.3581(3) 0.0574(16) Uani 1 1 d . . . . .
C75 C 0.4809(3) 0.5844(2) 0.3258(2) 0.0528(15) Uani 1 1 d . . . . .
H75 H 0.459384 0.613668 0.323312 0.063 Uiso 1 1 calc R . . . .
C80 C 0.4105(2) 0.5440(2) 0.2005(2) 0.0441(14) Uani 1 1 d . . . . .
C81 C 0.3626(2) 0.52835(19) 0.1628(2) 0.0444(14) Uani 1 1 d . . . . .
C82 C 0.3716(3) 0.5273(2) 0.1078(2) 0.0555(16) Uani 1 1 d . . . . .
C83 C 0.4259(3) 0.5426(3) 0.0954(3) 0.0635(18) Uani 1 1 d . . . . .
H83 H 0.431751 0.541847 0.060174 0.076 Uiso 1 1 calc R . . . .
C84 C 0.4716(3) 0.5589(3) 0.1320(3) 0.0655(18) Uani 1 1 d . . . . .
C85 C 0.4628(3) 0.5585(2) 0.1844(2) 0.0542(16) Uani 1 1 d . . . . .
H85 H 0.493507 0.568384 0.209831 0.065 Uiso 1 1 calc R . . . .
C120 C 0.2658(4) 0.2983(2) 0.1428(3) 0.076(2) Uani 1 1 d . . . . .
C121 C 0.2403(5) 0.2523(3) 0.1116(3) 0.113(3) Uani 1 1 d . . . . .
H12A H 0.260277 0.223197 0.126134 0.169 Uiso 1 1 calc GR . . . .
H12B H 0.245843 0.255672 0.075236 0.169 Uiso 1 1 calc GR . . . .
H12C H 0.199082 0.249600 0.114070 0.169 Uiso 1 1 calc GR . . . .
C122 C 0.2336(4) 0.3433(3) 0.1154(3) 0.098(3) Uani 1 1 d . . . . .
H12D H 0.248770 0.373075 0.132645 0.148 Uiso 1 1 calc GR . . . .
H12E H 0.192228 0.340773 0.117567 0.148 Uiso 1 1 calc GR . . . .
H12F H 0.239657 0.344117 0.079051 0.148 Uiso 1 1 calc GR . . . .
C123 C 0.3305(5) 0.3006(3) 0.1377(4) 0.110(3) Uani 1 1 d . . . . .
H12G H 0.347946 0.328608 0.156836 0.164 Uiso 1 1 calc GR . . . .
H12H H 0.335329 0.303659 0.101108 0.164 Uiso 1 1 calc GR . . . .
H12I H 0.349514 0.270870 0.151799 0.164 Uiso 1 1 calc GR . . . .
C140 C 0.1785(4) 0.2139(3) 0.2894(3) 0.086(2) Uani 1 1 d . . . . .
H14A H 0.170517 0.190050 0.261552 0.129 Uiso 1 1 calc GR . . . .
H14B H 0.142106 0.226756 0.298210 0.129 Uiso 1 1 calc GR . . . .
H14C H 0.199956 0.198351 0.319907 0.129 Uiso 1 1 calc GR . . . .
C220 C 0.4426(3) 0.2841(2) 0.4585(3) 0.0602(17) Uani 1 1 d . . . . .
C221 C 0.4477(3) 0.2411(2) 0.4195(3) 0.073(2) Uani 1 1 d . . . . .
H22A H 0.451164 0.254258 0.385254 0.109 Uiso 1 1 calc GR . . . .
H22B H 0.413148 0.220725 0.417422 0.109 Uiso 1 1 calc GR . . . .
H22C H 0.481800 0.221631 0.431751 0.109 Uiso 1 1 calc GR . . . .
C222 C 0.4940(3) 0.3202(3) 0.4546(3) 0.089(2) Uani 1 1 d . . . . .
H22D H 0.491275 0.332751 0.419196 0.133 Uiso 1 1 calc GR . . . .
H22E H 0.530709 0.303063 0.463339 0.133 Uiso 1 1 calc GR . . . .
H22F H 0.492055 0.347156 0.478654 0.133 Uiso 1 1 calc GR . . . .
C240 C 0.2620(3) 0.3599(3) 0.5203(3) 0.080(2) Uani 1 1 d . . . . .
H24A H 0.229144 0.337667 0.518557 0.121 Uiso 1 1 calc GR . . . .
H24B H 0.247974 0.393326 0.517286 0.121 Uiso 1 1 calc GR . . . .
H24C H 0.286778 0.355682 0.553426 0.121 Uiso 1 1 calc GR . . . .
C320 C -0.0466(3) 0.6234(2) 0.3714(3) 0.073(2) Uani 1 1 d . . . . .
C321 C -0.0254(4) 0.6769(3) 0.3664(4) 0.115(4) Uani 1 1 d . . . . .
H32A H -0.006095 0.679798 0.335522 0.173 Uiso 1 1 calc GR . . . .
H32B H 0.001706 0.685340 0.397096 0.173 Uiso 1 1 calc GR . . . .
H32C H -0.058498 0.698896 0.363424 0.173 Uiso 1 1 calc GR . . . .
C322 C -0.0896(4) 0.6101(3) 0.3218(4) 0.099(3) Uani 1 1 d . . . . .
H32D H -0.104492 0.577266 0.325438 0.148 Uiso 1 1 calc GR . . . .
H32E H -0.069315 0.611415 0.291360 0.148 Uiso 1 1 calc GR . . . .
H32F H -0.121639 0.633146 0.317575 0.148 Uiso 1 1 calc GR . . . .
C323 C -0.0795(4) 0.6220(3) 0.4197(4) 0.106(3) Uani 1 1 d . . . . .
H32G H -0.094514 0.589326 0.423736 0.159 Uiso 1 1 calc GR . . . .
H32H H -0.111573 0.645122 0.414851 0.159 Uiso 1 1 calc GR . . . .
H32I H -0.053011 0.630769 0.450674 0.159 Uiso 1 1 calc GR . . . .
C340 C 0.0789(3) 0.4929(3) 0.4768(3) 0.075(2) Uani 1 1 d . . . . .
H34A H 0.074183 0.458171 0.469516 0.113 Uiso 1 1 calc GR . . . .
H34B H 0.054207 0.502410 0.502455 0.113 Uiso 1 1 calc GR . . . .
H34C H 0.119273 0.499590 0.490347 0.113 Uiso 1 1 calc GR . . . .
C420 C 0.0847(3) 0.4892(2) 0.0933(2) 0.0571(16) Uani 1 1 d . . . . .
C421 C 0.0949(3) 0.5409(2) 0.0710(2) 0.0676(18) Uani 1 1 d . . . . .
H42A H 0.059254 0.559801 0.068816 0.101 Uiso 1 1 calc GR . . . .
H42B H 0.106427 0.537698 0.036508 0.101 Uiso 1 1 calc GR . . . .
H42C H 0.125483 0.557464 0.093927 0.101 Uiso 1 1 calc GR . . . .
C422 C 0.0413(3) 0.4614(3) 0.0524(2) 0.081(2) Uani 1 1 d . . . . .
H42D H 0.003427 0.477091 0.049416 0.122 Uiso 1 1 calc GR . . . .
H42E H 0.037915 0.427765 0.063519 0.122 Uiso 1 1 calc GR . . . .
H42F H 0.055410 0.462084 0.018793 0.122 Uiso 1 1 calc GR . . . .
C423 C 0.1422(3) 0.4600(2) 0.0981(3) 0.0673(19) Uani 1 1 d . . . . .
H42G H 0.173235 0.479271 0.117195 0.101 Uiso 1 1 calc GR . . . .
H42H H 0.151605 0.452764 0.063527 0.101 Uiso 1 1 calc GR . . . .
H42I H 0.137748 0.429701 0.116683 0.101 Uiso 1 1 calc GR . . . .
C440 C -0.0812(3) 0.4648(3) 0.2010(3) 0.090(2) Uani 1 1 d . . . . .
H44A H -0.080787 0.432729 0.217168 0.135 Uiso 1 1 calc GR . . . .
H44B H -0.102506 0.463182 0.166045 0.135 Uiso 1 1 calc GR . . . .
H44C H -0.100076 0.487997 0.221690 0.135 Uiso 1 1 calc GR . . . .
C520 C 0.0969(3) 0.7325(2) 0.1254(2) 0.0514(15) Uani 1 1 d . . . . .
C521 C 0.0818(3) 0.7680(3) 0.0787(3) 0.073(2) Uani 1 1 d . . . . .
H52A H 0.076123 0.800747 0.091653 0.109 Uiso 1 1 calc GR . . . .
H52B H 0.046389 0.757196 0.057365 0.109 Uiso 1 1 calc GR . . . .
H52C H 0.113490 0.768370 0.057761 0.109 Uiso 1 1 calc GR . . . .
C522 C 0.1065(3) 0.6817(2) 0.1012(3) 0.0612(17) Uani 1 1 d . . . . .
H52D H 0.122568 0.659279 0.128480 0.092 Uiso 1 1 calc GR . . . .
H52E H 0.133467 0.685005 0.075762 0.092 Uiso 1 1 calc GR . . . .
H52F H 0.069656 0.669159 0.084054 0.092 Uiso 1 1 calc GR . . . .
C523 C 0.0448(3) 0.7322(2) 0.1564(3) 0.0616(17) Uani 1 1 d . . . . .
H52G H 0.054518 0.712924 0.187960 0.092 Uiso 1 1 calc GR . . . .
H52H H 0.011266 0.717961 0.135185 0.092 Uiso 1 1 calc GR . . . .
H52I H 0.035874 0.765450 0.165729 0.092 Uiso 1 1 calc GR . . . .
C540 C 0.2686(3) 0.8514(2) 0.1691(3) 0.0615(17) Uani 1 1 d . . . . .
H54A H 0.253049 0.862558 0.134315 0.092 Uiso 1 1 calc GR . . . .
H54B H 0.309372 0.843032 0.169988 0.092 Uiso 1 1 calc GR . . . .
H54C H 0.264728 0.877170 0.194149 0.092 Uiso 1 1 calc GR . . . .
C620 C 0.1720(3) 0.8250(2) 0.4286(2) 0.0528(15) Uani 1 1 d . . . . .
C621 C 0.1312(3) 0.7858(3) 0.4468(3) 0.0713(19) Uani 1 1 d . . . . .
H62A H 0.114938 0.766147 0.417081 0.107 Uiso 1 1 calc GR . . . .
H62B H 0.099978 0.801731 0.461756 0.107 Uiso 1 1 calc GR . . . .
H62C H 0.153114 0.765017 0.472817 0.107 Uiso 1 1 calc GR . . . .
C622 C 0.1355(3) 0.8588(2) 0.3882(2) 0.0662(18) Uani 1 1 d . . . . .
H62D H 0.114470 0.838901 0.360711 0.099 Uiso 1 1 calc GR . . . .
H62E H 0.161237 0.881038 0.373152 0.099 Uiso 1 1 calc GR . . . .
H62F H 0.108033 0.877365 0.405409 0.099 Uiso 1 1 calc GR . . . .
C623 C 0.1949(3) 0.8581(3) 0.4765(3) 0.079(2) Uani 1 1 d . . . . .
H62G H 0.162145 0.873187 0.490068 0.118 Uiso 1 1 calc GR . . . .
H62H H 0.220002 0.883427 0.465633 0.118 Uiso 1 1 calc GR . . . .
H62I H 0.216709 0.838315 0.503601 0.118 Uiso 1 1 calc GR . . . .
C640 C 0.3904(3) 0.7858(3) 0.4371(3) 0.092(3) Uani 1 1 d . . . . .
H64A H 0.415679 0.764192 0.420797 0.138 Uiso 1 1 calc GR . . . .
H64B H 0.392581 0.777739 0.473896 0.138 Uiso 1 1 calc GR . . . .
H64C H 0.402580 0.819462 0.433521 0.138 Uiso 1 1 calc GR . . . .
C720 C 0.5884(3) 0.4521(2) 0.3311(2) 0.0551(16) Uani 1 1 d . . . . .
C721 C 0.5956(3) 0.4414(3) 0.2732(3) 0.074(2) Uani 1 1 d . . . . .
H72A H 0.558094 0.432943 0.253832 0.111 Uiso 1 1 calc GR . . . .
H72B H 0.622447 0.414340 0.271756 0.111 Uiso 1 1 calc GR . . . .
H72C H 0.610817 0.470246 0.257860 0.111 Uiso 1 1 calc GR . . . .
C722 C 0.6501(3) 0.4623(3) 0.3613(3) 0.077(2) Uani 1 1 d . . . . .
H72D H 0.667017 0.490420 0.346172 0.116 Uiso 1 1 calc GR . . . .
H72E H 0.674765 0.433925 0.358987 0.116 Uiso 1 1 calc GR . . . .
H72F H 0.646910 0.468881 0.397716 0.116 Uiso 1 1 calc GR . . . .
C723 C 0.5646(3) 0.4067(2) 0.3549(3) 0.0698(19) Uani 1 1 d . . . . .
H72G H 0.556688 0.414103 0.389950 0.105 Uiso 1 1 calc GR . . . .
H72H H 0.593078 0.380518 0.356359 0.105 Uiso 1 1 calc GR . . . .
H72I H 0.528899 0.396469 0.333621 0.105 Uiso 1 1 calc GR . . . .
C740 C 0.5559(3) 0.6269(3) 0.3924(3) 0.084(2) Uani 1 1 d . . . . .
H74A H 0.587483 0.642702 0.377738 0.126 Uiso 1 1 calc GR . . . .
H74B H 0.569838 0.615732 0.427499 0.126 Uiso 1 1 calc GR . . . .
H74C H 0.524365 0.650016 0.393440 0.126 Uiso 1 1 calc GR . . . .
C820 C 0.3231(3) 0.5096(3) 0.0648(3) 0.0664(18) Uani 1 1 d . . . . .
C821 C 0.3080(3) 0.4550(3) 0.0743(3) 0.074(2) Uani 1 1 d . . . . .
H82A H 0.342238 0.434895 0.072891 0.111 Uiso 1 1 calc GR . . . .
H82B H 0.277076 0.444429 0.047472 0.111 Uiso 1 1 calc GR . . . .
H82C H 0.295286 0.451732 0.108323 0.111 Uiso 1 1 calc GR . . . .
C822 C 0.2667(3) 0.5398(3) 0.0655(3) 0.076(2) Uani 1 1 d . . . . .
H82D H 0.254296 0.537529 0.099807 0.113 Uiso 1 1 calc GR . . . .
H82E H 0.236300 0.526948 0.039491 0.113 Uiso 1 1 calc GR . . . .
H82F H 0.274041 0.573738 0.057712 0.113 Uiso 1 1 calc GR . . . .
C823 C 0.3399(4) 0.5139(3) 0.0094(3) 0.089(2) Uani 1 1 d . . . . .
H82G H 0.348473 0.547806 0.002338 0.133 Uiso 1 1 calc GR . . . .
H82H H 0.307743 0.502711 -0.015836 0.133 Uiso 1 1 calc GR . . . .
H82I H 0.373952 0.493956 0.006806 0.133 Uiso 1 1 calc GR . . . .
C840 C 0.5291(3) 0.5753(4) 0.1145(3) 0.101(3) Uani 1 1 d . . . . .
H84A H 0.535394 0.609749 0.122520 0.152 Uiso 1 1 calc GR . . . .
H84B H 0.527396 0.570284 0.077212 0.152 Uiso 1 1 calc GR . . . .
H84C H 0.560859 0.556311 0.132852 0.152 Uiso 1 1 calc GR . . . .
C900 C 0.4866(8) 0.2976(5) 0.2656(7) 0.211(8) Uani 1 1 d . . . . .
H90A H 0.458960 0.323280 0.252576 0.253 Uiso 1 1 calc R . . . .
H90B H 0.499327 0.303646 0.302828 0.253 Uiso 1 1 calc R . . . .
C901 C 0.5346(8) 0.2993(5) 0.2386(7) 0.195(7) Uani 1 1 d . . . . .
H90C H 0.570986 0.300022 0.262946 0.234 Uiso 1 1 calc R . . . .
H90D H 0.532991 0.328334 0.216218 0.234 Uiso 1 1 calc R . . . .
C902 C 0.5310(7) 0.2553(6) 0.2076(6) 0.178(6) Uani 1 1 d . . . . .
H90E H 0.516844 0.262715 0.170968 0.214 Uiso 1 1 calc R . . . .
H90F H 0.569383 0.239755 0.209512 0.214 Uiso 1 1 calc R . . . .
C903 C 0.4912(6) 0.2238(5) 0.2290(6) 0.176(6) Uani 1 1 d . . . . .
H90G H 0.465355 0.207845 0.200796 0.211 Uiso 1 1 calc R . . . .
H90H H 0.512638 0.198309 0.250365 0.211 Uiso 1 1 calc R . . . .
C904 C 0.3837(6) 0.1274(4) 0.2526(6) 0.166(5) Uani 1 1 d . U . . .
H90I H 0.410751 0.134512 0.284305 0.200 Uiso 1 1 calc R . . . .
H90J H 0.405045 0.128727 0.222430 0.200 Uiso 1 1 calc R . . . .
C905 C 0.3564(8) 0.0794(5) 0.2563(7) 0.207(7) Uani 1 1 d . U . . .
H90K H 0.355918 0.069900 0.292853 0.249 Uiso 1 1 calc R . . . .
H90L H 0.376694 0.054099 0.238855 0.249 Uiso 1 1 calc R . . . .
C906 C 0.2926(8) 0.0879(5) 0.2273(8) 0.240(9) Uani 1 1 d . U . . .
H90M H 0.282794 0.064647 0.198553 0.289 Uiso 1 1 calc R . . . .
H90N H 0.263549 0.085614 0.251413 0.289 Uiso 1 1 calc R . . . .
C907 C 0.2976(9) 0.1344(5) 0.2096(8) 0.265(11) Uani 1 1 d . U . . .
H90O H 0.260421 0.151813 0.207918 0.318 Uiso 1 1 calc R . . . .
H90P H 0.309629 0.134214 0.174663 0.318 Uiso 1 1 calc R . . . .
C908 C 0.3174(5) 0.1360(4) 0.3921(6) 0.143(5) Uani 1 1 d . . . . .
H90Q H 0.286379 0.115831 0.373325 0.172 Uiso 1 1 calc R . . . .
H90R H 0.354708 0.125255 0.382297 0.172 Uiso 1 1 calc R . . . .
C909 C 0.3178(9) 0.1310(6) 0.4458(7) 0.214(9) Uani 1 1 d . . . . .
H90S H 0.357770 0.126333 0.463034 0.257 Uiso 1 1 calc R . . . .
H90T H 0.294665 0.102487 0.453178 0.257 Uiso 1 1 calc R . . . .
C910 C 0.2922(6) 0.1770(6) 0.4660(4) 0.145(5) Uani 1 1 d . . . . .
H91A H 0.257119 0.169599 0.481741 0.174 Uiso 1 1 calc R . . . .
H91B H 0.320512 0.193432 0.491910 0.174 Uiso 1 1 calc R . . . .
C911 C 0.2782(4) 0.2075(3) 0.4188(3) 0.094(3) Uani 1 1 d . . . . .
H91C H 0.236014 0.207797 0.407558 0.113 Uiso 1 1 calc R . . . .
H91D H 0.291334 0.241172 0.425846 0.113 Uiso 1 1 calc R . . . .
C912 C 0.4578(4) 0.3635(4) 0.0838(3) 0.103(3) Uani 1 1 d . . . . .
H91E H 0.416775 0.355138 0.073165 0.124 Uiso 1 1 calc R . . . .
H91F H 0.479762 0.333217 0.092252 0.124 Uiso 1 1 calc R . . . .
C913 C 0.4816(5) 0.3907(4) 0.0410(4) 0.117(3) Uani 1 1 d . . . . .
H91G H 0.450088 0.405366 0.016843 0.140 Uiso 1 1 calc R . . . .
H91H H 0.504176 0.368838 0.021435 0.140 Uiso 1 1 calc R . . . .
C914 C 0.5200(4) 0.4297(4) 0.0686(4) 0.119(3) Uani 1 1 d . . . . .
H91I H 0.560632 0.424571 0.063349 0.143 Uiso 1 1 calc R . . . .
H91J H 0.507677 0.462173 0.055348 0.143 Uiso 1 1 calc R . . . .
C915 C 0.5138(4) 0.4255(4) 0.1251(4) 0.102(3) Uani 1 1 d . . . . .
H91K H 0.548531 0.410251 0.144324 0.123 Uiso 1 1 calc R . . . .
H91L H 0.508843 0.457983 0.139928 0.123 Uiso 1 1 calc R . . . .
C916 C 0.4328(6) 0.5287(4) 0.4471(4) 0.132(4) Uani 1 1 d . . . . .
H91M H 0.440950 0.541999 0.413662 0.159 Uiso 1 1 calc R . . . .
H91N H 0.467453 0.532898 0.473057 0.159 Uiso 1 1 calc R . . . .
C917 C 0.3828(11) 0.5535(7) 0.4641(6) 0.210(9) Uani 1 1 d . . . . .
H91O H 0.364303 0.575352 0.436618 0.252 Uiso 1 1 calc R . . . .
H91P H 0.394938 0.572866 0.495638 0.252 Uiso 1 1 calc R . . . .
C918 C 0.3413(7) 0.5134(12) 0.4751(7) 0.233(13) Uani 1 1 d . . . . .
H91Q H 0.325921 0.519030 0.508066 0.279 Uiso 1 1 calc R . . . .
H91R H 0.308931 0.510106 0.446699 0.279 Uiso 1 1 calc R . . . .
C919 C 0.3802(8) 0.4702(5) 0.4784(5) 0.157(6) Uani 1 1 d . . . . .
H91S H 0.401911 0.466893 0.513532 0.189 Uiso 1 1 calc R . . . .
H91T H 0.357899 0.440145 0.469640 0.189 Uiso 1 1 calc R . . . .
C920 C 0.3525(4) 0.6569(3) 0.0960(4) 0.095(3) Uani 1 1 d . . . . .
H92A H 0.348198 0.648320 0.058843 0.114 Uiso 1 1 calc R . . . .
H92B H 0.373725 0.630528 0.116005 0.114 Uiso 1 1 calc R . . . .
C921 C 0.3847(4) 0.7037(4) 0.1052(4) 0.120(3) Uani 1 1 d . . . . .
H92C H 0.410919 0.708872 0.079002 0.144 Uiso 1 1 calc R . . . .
H92D H 0.407285 0.704517 0.140093 0.144 Uiso 1 1 calc R . . . .
C922 C 0.3369(5) 0.7409(4) 0.1000(6) 0.161(5) Uani 1 1 d . . . . .
H92E H 0.343908 0.765173 0.128077 0.193 Uiso 1 1 calc R . . . .
H92F H 0.334667 0.757856 0.066364 0.193 Uiso 1 1 calc R . . . .
C923 C 0.2833(4) 0.7141(3) 0.1035(4) 0.104(3) Uani 1 1 d . . . . .
H92G H 0.264461 0.727014 0.132306 0.125 Uiso 1 1 calc R . . . .
H92H H 0.256438 0.718058 0.070997 0.125 Uiso 1 1 calc R . . . .
C928 C 0.2425(4) 0.6681(3) 0.4525(3) 0.092(3) Uani 1 1 d . . . . .
H92I H 0.243151 0.703866 0.449253 0.110 Uiso 1 1 calc R . . . .
H92J H 0.277987 0.655009 0.441068 0.110 Uiso 1 1 calc R . . . .
C929 C 0.2398(5) 0.6545(4) 0.5059(4) 0.134(4) Uani 1 1 d . . . . .
H92K H 0.228975 0.682621 0.526068 0.160 Uiso 1 1 calc R . . . .
H92L H 0.277431 0.641822 0.522371 0.160 Uiso 1 1 calc R . . . .
C930 C 0.1931(8) 0.6149(6) 0.5023(5) 0.200(7) Uani 1 1 d . . . . .
H93A H 0.209601 0.584080 0.517163 0.240 Uiso 1 1 calc R . . . .
H93B H 0.161328 0.624759 0.521517 0.240 Uiso 1 1 calc R . . . .
C931 C 0.1732(7) 0.6093(6) 0.4510(6) 0.218(9) Uani 1 1 d . . . . .
H93C H 0.130569 0.608295 0.446098 0.261 Uiso 1 1 calc R . . . .
H93D H 0.187344 0.578169 0.438725 0.261 Uiso 1 1 calc R . . . .
C932 C 0.2867(3) 0.8863(3) 0.3203(3) 0.072(2) Uani 1 1 d . . . . .
H93E H 0.317792 0.882407 0.298467 0.087 Uiso 1 1 calc R . . . .
H93F H 0.278830 0.854349 0.335055 0.087 Uiso 1 1 calc R . . . .
C933 C 0.3046(4) 0.9230(3) 0.3636(4) 0.102(3) Uani 1 1 d . . . . .
H93G H 0.290701 0.913009 0.396149 0.123 Uiso 1 1 calc R . . . .
H93H H 0.347000 0.926854 0.369915 0.123 Uiso 1 1 calc R . . . .
C934 C 0.2755(5) 0.9692(4) 0.3426(4) 0.130(4) Uani 1 1 d . . . . .
H93I H 0.248644 0.981118 0.365966 0.156 Uiso 1 1 calc R . . . .
H93J H 0.304570 0.994702 0.339404 0.156 Uiso 1 1 calc R . . . .
C935 C 0.2430(4) 0.9570(3) 0.2902(4) 0.095(3) Uani 1 1 d . . . . .
H93K H 0.205159 0.973543 0.284964 0.114 Uiso 1 1 calc R . . . .
H93L H 0.265274 0.967063 0.262370 0.114 Uiso 1 1 calc R . . . .
C936 C 0.1372(5) 0.9419(6) 0.1665(5) 0.172(6) Uani 1 1 d . . . . .
H93M H 0.138685 0.968623 0.191931 0.207 Uiso 1 1 calc R . . . .
H93N H 0.177181 0.930977 0.164763 0.207 Uiso 1 1 calc R . . . .
C937 C 0.1120(7) 0.9586(5) 0.1173(5) 0.167(5) Uani 1 1 d . . . . .
H93O H 0.140110 0.957027 0.092250 0.200 Uiso 1 1 calc R . . . .
H93P H 0.098813 0.992572 0.119427 0.200 Uiso 1 1 calc R . . . .
C938 C 0.0608(6) 0.9250(5) 0.1007(4) 0.144(4) Uani 1 1 d . . . . .
H93Q H 0.027221 0.943474 0.083714 0.172 Uiso 1 1 calc R . . . .
H93R H 0.071091 0.899771 0.076606 0.172 Uiso 1 1 calc R . . . .
C939 C 0.0483(5) 0.9031(4) 0.1501(4) 0.118(3) Uani 1 1 d . . . . .
H93S H 0.020128 0.922931 0.165874 0.141 Uiso 1 1 calc R . . . .
H93T H 0.032914 0.869850 0.144401 0.141 Uiso 1 1 calc R . . . .
C940 C -0.0257(4) 0.8550(3) 0.2556(4) 0.111(3) Uani 1 1 d . . . . .
H94A H -0.047508 0.847984 0.221157 0.133 Uiso 1 1 calc R . . . .
H94B H -0.012942 0.889168 0.255851 0.133 Uiso 1 1 calc R . . . .
C941 C -0.0639(5) 0.8479(4) 0.2958(5) 0.137(4) Uani 1 1 d . . . . .
H94C H -0.059740 0.874756 0.321190 0.164 Uiso 1 1 calc R . . . .
H94D H -0.104777 0.845360 0.280258 0.164 Uiso 1 1 calc R . . . .
C942 C -0.0436(6) 0.8034(5) 0.3193(6) 0.213(8) Uani 1 1 d . . . . .
H94E H -0.075608 0.779698 0.316784 0.256 Uiso 1 1 calc R . . . .
H94F H -0.029545 0.808801 0.356361 0.256 Uiso 1 1 calc R . . . .
C943 C 0.0059(4) 0.7828(3) 0.2921(4) 0.102(3) Uani 1 1 d . . . . .
H94G H 0.037783 0.770564 0.317655 0.123 Uiso 1 1 calc R . . . .
H94H H -0.008078 0.756184 0.268149 0.123 Uiso 1 1 calc R . . . .
C944 C -0.0907(5) 0.6129(6) 0.1647(5) 0.156(5) Uani 1 1 d . . . . .
H94I H -0.098632 0.645054 0.179070 0.187 Uiso 1 1 calc R . . . .
H94J H -0.077445 0.591055 0.193968 0.187 Uiso 1 1 calc R . . . .
C945 C -0.1445(6) 0.5934(5) 0.1352(8) 0.172(6) Uani 1 1 d . . . . .
H94K H -0.158737 0.565247 0.153248 0.207 Uiso 1 1 calc R . . . .
H94L H -0.174963 0.618477 0.130490 0.207 Uiso 1 1 calc R . . . .
C946 C -0.1288(6) 0.5795(6) 0.0875(6) 0.198(8) Uani 1 1 d . . . . .
H94M H -0.153770 0.595837 0.059039 0.237 Uiso 1 1 calc R . . . .
H94N H -0.133419 0.544020 0.082892 0.237 Uiso 1 1 calc R . . . .
C947 C -0.0681(5) 0.5933(5) 0.0868(4) 0.133(4) Uani 1 1 d . . . . .
H94O H -0.044655 0.563957 0.083166 0.159 Uiso 1 1 calc R . . . .
H94P H -0.065079 0.614737 0.056925 0.159 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O2 2.670(4) . ?
K1 O9 2.685(6) . ?
K1 O10 2.737(7) . ?
K1 O11 2.940(6) . ?
K1 C10 3.053(5) . ?
K1 C11 3.345(6) . ?
K1 C12 3.473(6) . ?
K1 C13 3.414(7) . ?
K1 C14 3.254(7) . ?
K1 C15 3.025(6) . ?
K1 C21 3.295(6) . ?
K1 C221 3.466(7) . ?
K2 K3 4.146(2) . ?
K2 K4 3.8023(18) . ?
K2 O1 2.583(4) . ?
K2 O7 2.561(4) . ?
K2 O8 2.992(4) . ?
K2 O19 2.723(5) . ?
K2 C8A 3.539(5) . ?
K2 C80 3.188(6) . ?
K2 C81 2.958(5) . ?
K3 O2 2.652(4) . ?
K3 O7 2.626(4) . ?
K3 O16 2.623(6) . ?
K3 C1 3.410(6) . ?
K3 C20 3.295(6) . ?
K3 C21 2.966(6) . ?
K3 C71 3.083(6) . ?
K3 C723 3.171(7) . ?
K4 O1 2.734(4) . ?
K4 O4 2.746(4) . ?
K4 O8 2.550(4) . ?
K4 C2 3.111(5) . ?
K4 C3 3.187(6) . ?
K4 C4 3.255(6) . ?
K4 C5 3.240(5) . ?
K4 C6 3.196(6) . ?
K4 C7 3.102(6) . ?
K4 C11 3.482(6) . ?
K4 C41 3.433(5) . ?
K4 C423 3.316(7) . ?
K5 K6 4.109(2) . ?
K5 O4 2.638(4) . ?
K5 O5 3.082(4) . ?
K5 O8 2.943(4) . ?
K5 O15 3.099(6) . ?
K5 C2A 3.293(5) . ?
K5 C3A 3.208(6) . ?
K5 C4A 3.265(6) . ?
K5 C5A 3.385(5) . ?
K5 C6A 3.480(6) . ?
K5 C7A 3.434(6) . ?
K6 K7 3.858(2) . ?
K6 O3 2.550(4) . ?
K6 O4 3.131(4) . ?
K6 O5 2.640(4) . ?
K6 O18 2.751(5) . ?
K6 C8 3.411(5) . ?
K6 C40 2.937(5) . ?
K6 C41 2.920(5) . ?
K6 C45 3.516(5) . ?
K6 C522 3.366(7) . ?
K6 C523 3.330(7) . ?
K6 C944 3.419(13) . ?
K7 K8 4.726(2) . ?
K7 O3 2.621(4) . ?
K7 O5 3.133(4) . ?
K7 O6 2.570(4) . ?
K7 O17 2.770(6) . ?
K7 C1A 3.422(5) . ?
K7 C31 3.047(5) . ?
K7 C61 3.361(6) . ?
K7 C321 3.408(8) . ?
K8 O6 2.669(4) . ?
K8 O12 2.952(5) . ?
K8 O13 2.780(6) . ?
K8 O14 2.751(5) . ?
K8 C50 3.203(5) . ?
K8 C51 3.417(5) . ?
K8 C52 3.374(6) . ?
K8 C53 3.210(5) . ?
K8 C54 3.127(6) . ?
K8 C55 3.062(5) . ?
K8 C61 3.268(5) . ?
K8 C622 3.432(6) . ?
O1 C11 1.313(6) . ?
O2 C21 1.309(7) . ?
O3 C31 1.329(6) . ?
O4 C41 1.321(6) . ?
O5 C51 1.324(6) . ?
O6 C61 1.300(6) . ?
O7 C71 1.313(6) . ?
O8 C81 1.317(6) . ?
O9 C900 1.403(13) . ?
O9 C903 1.368(11) . ?
O10 C904 1.248(13) . ?
O10 C907 1.446(17) . ?
O11 C908 1.407(11) . ?
O11 C911 1.417(9) . ?
O12 C932 1.406(8) . ?
O12 C935 1.421(9) . ?
O13 C936 1.402(14) . ?
O13 C939 1.431(12) . ?
O14 C940 1.410(9) . ?
O14 C943 1.409(9) . ?
O15 C920 1.404(9) . ?
O15 C923 1.424(10) . ?
O16 C916 1.378(11) . ?
O16 C919 1.373(12) . ?
O17 C928 1.412(9) . ?
O17 C931 1.424(12) . ?
O18 C944 1.377(12) . ?
O18 C947 1.381(10) . ?
O19 C912 1.436(9) . ?
O19 C915 1.407(9) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C0AA C220 1.543(9) . ?
C1 H1 0.9800 . ?
C1 C2 1.528(7) . ?
C1 C10 1.524(7) . ?
C1 C20 1.542(7) . ?
C1A H1A 0.9800 . ?
C1A C2A 1.536(7) . ?
C1A C50 1.512(7) . ?
C1A C60 1.527(7) . ?
C2 C3 1.361(7) . ?
C2 C7 1.387(7) . ?
C2A C3A 1.365(7) . ?
C2A C7A 1.393(7) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.392(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(7) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.388(7) . ?
C5A C6A 1.381(8) . ?
C5A C8A 1.529(7) . ?
C5 C6 1.378(7) . ?
C5 C8 1.522(7) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.383(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(7) . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?
C8A H8A 0.9800 . ?
C8A C70 1.520(7) . ?
C8A C80 1.522(8) . ?
C8 H8 0.9800 . ?
C8 C30 1.504(7) . ?
C8 C40 1.542(7) . ?
C10 C11 1.423(8) . ?
C10 C15 1.383(8) . ?
C11 C12 1.443(8) . ?
C12 C13 1.408(9) . ?
C12 C120 1.519(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(9) . ?
C14 C15 1.396(8) . ?
C14 C140 1.507(9) . ?
C15 H15 0.9300 . ?
C20 C21 1.419(8) . ?
C20 C25 1.361(8) . ?
C21 C22 1.437(8) . ?
C22 C23 1.364(8) . ?
C22 C220 1.542(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.403(8) . ?
C24 C25 1.392(8) . ?
C24 C240 1.519(9) . ?
C25 H25 0.9300 . ?
C30 C31 1.431(7) . ?
C30 C35 1.389(7) . ?
C31 C32 1.427(8) . ?
C32 C33 1.414(8) . ?
C32 C320 1.530(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(8) . ?
C34 C35 1.386(8) . ?
C34 C340 1.517(8) . ?
C35 H35 0.9300 . ?
C40 C41 1.430(7) . ?
C40 C45 1.374(7) . ?
C41 C42 1.426(7) . ?
C42 C43 1.386(8) . ?
C42 C420 1.532(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.367(9) . ?
C44 C45 1.387(8) . ?
C44 C440 1.519(9) . ?
C45 H45 0.9300 . ?
C50 C51 1.416(7) . ?
C50 C55 1.377(7) . ?
C51 C52 1.441(7) . ?
C52 C53 1.390(7) . ?
C52 C520 1.533(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.386(8) . ?
C54 C55 1.387(8) . ?
C54 C540 1.519(8) . ?
C55 H55 0.9300 . ?
C60 C61 1.436(8) . ?
C60 C65 1.369(7) . ?
C61 C62 1.436(8) . ?
C62 C63 1.376(8) . ?
C62 C620 1.542(8) . ?
C63 H63 0.9300 . ?
C63 C64 1.389(9) . ?
C64 C65 1.397(8) . ?
C64 C640 1.535(9) . ?
C65 H65 0.9300 . ?
C70 C71 1.438(7) . ?
C70 C75 1.395(8) . ?
C71 C72 1.436(8) . ?
C72 C73 1.390(8) . ?
C72 C720 1.549(8) . ?
C73 H73 0.9300 . ?
C73 C74 1.379(8) . ?
C74 C75 1.372(8) . ?
C74 C740 1.525(9) . ?
C75 H75 0.9300 . ?
C80 C81 1.424(8) . ?
C80 C85 1.378(8) . ?
C81 C82 1.449(8) . ?
C82 C83 1.390(9) . ?
C82 C820 1.530(9) . ?
C83 H83 0.9300 . ?
C83 C84 1.377(9) . ?
C84 C85 1.383(9) . ?
C84 C840 1.515(9) . ?
C85 H85 0.9300 . ?
C120 C121 1.547(9) . ?
C120 C122 1.542(10) . ?
C120 C123 1.511(11) . ?
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 1.547(9) . ?
C220 C222 1.546(9) . ?
C221 H22A 0.9600 . ?
C221 H22B 0.9600 . ?
C221 H22C 0.9600 . ?
C222 H22D 0.9600 . ?
C222 H22E 0.9600 . ?
C222 H22F 0.9600 . ?
C240 H24A 0.9600 . ?
C240 H24B 0.9600 . ?
C240 H24C 0.9600 . ?
C320 C321 1.536(10) . ?
C320 C322 1.539(11) . ?
C320 C323 1.533(9) . ?
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(9) . ?
C420 C422 1.538(9) . ?
C420 C423 1.527(9) . ?
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 1.536(8) . ?
C520 C522 1.537(8) . ?
C520 C523 1.521(8) . ?
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 1.528(9) . ?
C620 C622 1.539(8) . ?
C620 C623 1.550(8) . ?
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 1.539(9) . ?
C720 C722 1.542(8) . ?
C720 C723 1.506(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 1.543(10) . ?
C820 C822 1.534(9) . ?
C820 C823 1.523(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 H90A 0.9700 . ?
C900 H90B 0.9700 . ?
C900 C901 1.380(16) . ?
C901 H90C 0.9700 . ?
C901 H90D 0.9700 . ?
C901 C902 1.426(17) . ?
C902 H90E 0.9700 . ?
C902 H90F 0.9700 . ?
C902 C903 1.414(16) . ?
C903 H90G 0.9700 . ?
C903 H90H 0.9700 . ?
C904 H90I 0.9700 . ?
C904 H90J 0.9700 . ?
C904 C905 1.451(17) . ?
C905 H90K 0.9700 . ?
C905 H90L 0.9700 . ?
C905 C906 1.564(19) . ?
C906 H90M 0.9700 . ?
C906 H90N 0.9700 . ?
C906 C907 1.348(18) . ?
C907 H90O 0.9700 . ?
C907 H90P 0.9700 . ?
C908 H90Q 0.9700 . ?
C908 H90R 0.9700 . ?
C908 C909 1.377(17) . ?
C909 H90S 0.9700 . ?
C909 H90T 0.9700 . ?
C909 C910 1.497(18) . ?
C910 H91A 0.9700 . ?
C910 H91B 0.9700 . ?
C910 C911 1.460(13) . ?
C911 H91C 0.9700 . ?
C911 H91D 0.9700 . ?
C912 H91E 0.9700 . ?
C912 H91F 0.9700 . ?
C912 C913 1.484(12) . ?
C913 H91G 0.9700 . ?
C913 H91H 0.9700 . ?
C913 C914 1.488(13) . ?
C914 H91I 0.9700 . ?
C914 H91J 0.9700 . ?
C914 C915 1.474(12) . ?
C915 H91K 0.9700 . ?
C915 H91L 0.9700 . ?
C916 H91M 0.9700 . ?
C916 H91N 0.9700 . ?
C916 C917 1.45(2) . ?
C917 H91O 0.9700 . ?
C917 H91P 0.9700 . ?
C917 C918 1.50(2) . ?
C918 H91Q 0.9700 . ?
C918 H91R 0.9700 . ?
C918 C919 1.47(2) . ?
C919 H91S 0.9700 . ?
C919 H91T 0.9700 . ?
C920 H92A 0.9700 . ?
C920 H92B 0.9700 . ?
C920 C921 1.467(12) . ?
C921 H92C 0.9700 . ?
C921 H92D 0.9700 . ?
C921 C922 1.480(13) . ?
C922 H92E 0.9700 . ?
C922 H92F 0.9700 . ?
C922 C923 1.441(13) . ?
C923 H92G 0.9700 . ?
C923 H92H 0.9700 . ?
C928 H92I 0.9700 . ?
C928 H92J 0.9700 . ?
C928 C929 1.424(11) . ?
C929 H92K 0.9700 . ?
C929 H92L 0.9700 . ?
C929 C930 1.511(14) . ?
C930 H93A 0.9700 . ?
C930 H93B 0.9700 . ?
C930 C931 1.337(15) . ?
C931 H93C 0.9700 . ?
C931 H93D 0.9700 . ?
C932 H93E 0.9700 . ?
C932 H93F 0.9700 . ?
C932 C933 1.502(10) . ?
C933 H93G 0.9700 . ?
C933 H93H 0.9700 . ?
C933 C934 1.483(12) . ?
C934 H93I 0.9700 . ?
C934 H93J 0.9700 . ?
C934 C935 1.479(12) . ?
C935 H93K 0.9700 . ?
C935 H93L 0.9700 . ?
C936 H93M 0.9700 . ?
C936 H93N 0.9700 . ?
C936 C937 1.388(14) . ?
C937 H93O 0.9700 . ?
C937 H93P 0.9700 . ?
C937 C938 1.499(16) . ?
C938 H93Q 0.9700 . ?
C938 H93R 0.9700 . ?
C938 C939 1.460(13) . ?
C939 H93S 0.9700 . ?
C939 H93T 0.9700 . ?
C940 H94A 0.9700 . ?
C940 H94B 0.9700 . ?
C940 C941 1.452(12) . ?
C941 H94C 0.9700 . ?
C941 H94D 0.9700 . ?
C941 C942 1.397(13) . ?
C942 H94E 0.9700 . ?
C942 H94F 0.9700 . ?
C942 C943 1.515(13) . ?
C943 H94G 0.9700 . ?
C943 H94H 0.9700 . ?
C944 H94I 0.9700 . ?
C944 H94J 0.9700 . ?
C944 C945 1.455(15) . ?
C945 H94K 0.9700 . ?
C945 H94L 0.9700 . ?
C945 C946 1.370(16) . ?
C946 H94M 0.9700 . ?
C946 H94N 0.9700 . ?
C946 C947 1.445(15) . ?
C947 H94O 0.9700 . ?
C947 H94P 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 K1 O9 84.01(17) . . ?
O2 K1 O10 166.6(2) . . ?
O2 K1 O11 102.56(15) . . ?
O2 K1 C10 66.94(13) . . ?
O2 K1 C11 77.86(13) . . ?
O2 K1 C12 102.11(13) . . ?
O2 K1 C13 116.71(14) . . ?
O2 K1 C14 108.65(14) . . ?
O2 K1 C15 83.53(15) . . ?
O2 K1 C21 22.35(12) . . ?
O2 K1 C221 55.80(14) . . ?
O9 K1 O10 85.3(2) . . ?
O9 K1 O11 137.1(2) . . ?
O9 K1 C10 121.3(2) . . ?
O9 K1 C11 102.3(2) . . ?
O9 K1 C12 102.8(2) . . ?
O9 K1 C13 120.8(2) . . ?
O9 K1 C14 144.1(2) . . ?
O9 K1 C15 146.6(2) . . ?
O9 K1 C21 105.53(18) . . ?
O9 K1 C221 83.8(2) . . ?
O10 K1 O11 79.9(2) . . ?
O10 K1 C10 126.0(2) . . ?
O10 K1 C11 112.5(2) . . ?
O10 K1 C12 88.2(2) . . ?
O10 K1 C13 76.0(2) . . ?
O10 K1 C14 84.8(2) . . ?
O10 K1 C15 109.8(2) . . ?
O10 K1 C21 162.2(2) . . ?
O10 K1 C221 114.8(2) . . ?
O11 K1 C10 99.58(16) . . ?
O11 K1 C11 120.59(16) . . ?
O11 K1 C12 116.58(16) . . ?
O11 K1 C13 94.28(16) . . ?
O11 K1 C14 74.29(16) . . ?
O11 K1 C15 75.93(16) . . ?
O11 K1 C21 82.62(16) . . ?
O11 K1 C221 66.95(17) . . ?
C10 K1 C11 25.17(14) . . ?
C10 K1 C12 43.37(14) . . ?
C10 K1 C13 50.13(15) . . ?
C10 K1 C14 45.17(14) . . ?
C10 K1 C21 60.36(14) . . ?
C10 K1 C221 114.09(15) . . ?
C11 K1 C12 24.34(13) . . ?
C11 K1 C13 42.47(14) . . ?
C11 K1 C221 132.60(15) . . ?
C13 K1 C12 23.58(14) . . ?
C13 K1 C221 154.73(17) . . ?
C14 K1 C11 51.30(15) . . ?
C14 K1 C12 42.52(16) . . ?
C14 K1 C13 23.49(15) . . ?
C14 K1 C21 93.69(15) . . ?
C14 K1 C221 131.40(17) . . ?
C15 K1 C10 26.30(15) . . ?
C15 K1 C11 44.77(15) . . ?
C15 K1 C12 50.40(16) . . ?
C15 K1 C13 42.51(16) . . ?
C15 K1 C14 25.36(15) . . ?
C15 K1 C21 68.66(15) . . ?
C15 K1 C221 113.68(17) . . ?
C21 K1 C11 79.40(14) . . ?
C21 K1 C12 102.60(14) . . ?
C21 K1 C13 108.79(15) . . ?
C21 K1 C221 54.13(14) . . ?
C221 K1 C12 156.62(15) . . ?
K4 K2 K3 89.88(4) . . ?
O1 K2 K3 79.89(9) . . ?
O1 K2 K4 45.96(9) . . ?
O1 K2 O8 87.71(12) . . ?
O1 K2 O19 122.03(15) . . ?
O1 K2 C8A 113.14(12) . . ?
O1 K2 C80 128.53(14) . . ?
O1 K2 C81 112.87(15) . . ?
O7 K2 K3 37.47(9) . . ?
O7 K2 K4 113.30(9) . . ?
O7 K2 O1 117.26(13) . . ?
O7 K2 O8 101.84(11) . . ?
O7 K2 O19 104.67(15) . . ?
O7 K2 C8A 52.10(12) . . ?
O7 K2 C80 67.34(13) . . ?
O7 K2 C81 93.34(14) . . ?
O8 K2 K3 104.30(8) . . ?
O8 K2 K4 42.01(7) . . ?
O8 K2 C8A 50.01(11) . . ?
O8 K2 C80 44.95(12) . . ?
O19 K2 K3 127.67(12) . . ?
O19 K2 K4 140.86(13) . . ?
O19 K2 O8 121.81(14) . . ?
O19 K2 C8A 124.15(15) . . ?
O19 K2 C80 103.08(16) . . ?
O19 K2 C81 102.02(16) . . ?
C8A K2 K3 68.06(9) . . ?
C8A K2 K4 76.09(9) . . ?
C80 K2 K3 92.08(11) . . ?
C80 K2 K4 83.70(10) . . ?
C80 K2 C8A 25.47(13) . . ?
C81 K2 K3 111.86(12) . . ?
C81 K2 K4 67.52(11) . . ?
C81 K2 O8 25.57(12) . . ?
C81 K2 C8A 44.75(14) . . ?
C81 K2 C80 26.46(14) . . ?
O2 K3 K2 87.12(10) . . ?
O2 K3 C1 52.91(12) . . ?
O2 K3 C20 45.33(13) . . ?
O2 K3 C21 26.18(13) . . ?
O2 K3 C71 138.58(15) . . ?
O2 K3 C723 98.23(15) . . ?
O7 K3 K2 36.39(9) . . ?
O7 K3 O2 114.76(13) . . ?
O7 K3 C1 108.27(13) . . ?
O7 K3 C20 134.31(13) . . ?
O7 K3 C21 138.53(15) . . ?
O7 K3 C71 24.98(13) . . ?
O7 K3 C723 63.76(15) . . ?
O16 K3 K2 135.95(17) . . ?
O16 K3 O2 127.07(18) . . ?
O16 K3 O7 117.93(17) . . ?
O16 K3 C1 104.21(19) . . ?
O16 K3 C20 91.45(18) . . ?
O16 K3 C21 101.62(19) . . ?
O16 K3 C71 94.29(18) . . ?
O16 K3 C723 108.7(2) . . ?
C1 K3 K2 72.73(10) . . ?
C20 K3 K2 98.09(10) . . ?
C20 K3 C1 26.51(13) . . ?
C21 K3 K2 105.26(12) . . ?
C21 K3 C1 45.91(14) . . ?
C21 K3 C20 25.51(14) . . ?
C21 K3 C71 163.50(16) . . ?
C21 K3 C723 116.40(17) . . ?
C71 K3 K2 59.31(11) . . ?
C71 K3 C1 125.71(15) . . ?
C71 K3 C20 151.47(15) . . ?
C71 K3 C723 61.27(16) . . ?
C723 K3 K2 89.63(14) . . ?
C723 K3 C1 145.74(16) . . ?
C723 K3 C20 141.71(16) . . ?
O1 K4 O4 170.57(13) . . ?
O1 K4 C2 68.38(13) . . ?
O1 K4 C3 79.11(13) . . ?
O1 K4 C4 103.43(13) . . ?
O1 K4 C5 120.62(12) . . ?
O1 K4 C6 110.29(13) . . ?
O1 K4 C7 85.10(13) . . ?
O1 K4 C11 20.13(12) . . ?
O1 K4 C41 150.88(13) . . ?
O1 K4 C423 112.64(14) . . ?
O4 K4 C2 114.10(13) . . ?
O4 K4 C3 99.71(13) . . ?
O4 K4 C4 75.07(12) . . ?
O4 K4 C5 61.30(12) . . ?
O4 K4 C6 75.17(12) . . ?
O4 K4 C7 100.57(13) . . ?
O4 K4 C11 152.97(13) . . ?
O4 K4 C41 21.17(11) . . ?
O4 K4 C423 59.21(13) . . ?
O8 K4 O1 94.24(12) . . ?
O8 K4 O4 91.65(12) . . ?
O8 K4 C2 123.39(14) . . ?
O8 K4 C3 147.44(14) . . ?
O8 K4 C4 146.89(13) . . ?
O8 K4 C5 122.77(13) . . ?
O8 K4 C6 104.79(14) . . ?
O8 K4 C7 104.35(14) . . ?
O8 K4 C11 114.37(13) . . ?
O8 K4 C41 112.28(13) . . ?
O8 K4 C423 97.04(15) . . ?
C2 K4 C3 24.91(13) . . ?
C2 K4 C4 44.21(14) . . ?
C2 K4 C5 52.81(13) . . ?
C2 K4 C6 45.03(13) . . ?
C2 K4 C11 58.37(14) . . ?
C2 K4 C41 103.88(14) . . ?
C2 K4 C423 139.57(17) . . ?
C3 K4 C4 24.64(13) . . ?
C3 K4 C5 44.07(13) . . ?
C3 K4 C6 50.47(14) . . ?
C3 K4 C11 62.48(14) . . ?
C3 K4 C41 84.17(14) . . ?
C3 K4 C423 115.02(16) . . ?
C4 K4 C11 85.66(14) . . ?
C4 K4 C41 60.42(13) . . ?
C4 K4 C423 101.49(16) . . ?
C5 K4 C4 24.77(13) . . ?
C5 K4 C11 106.27(14) . . ?
C5 K4 C41 54.69(13) . . ?
C5 K4 C423 107.12(15) . . ?
C6 K4 C4 42.84(14) . . ?
C6 K4 C5 24.71(13) . . ?
C6 K4 C11 103.36(14) . . ?
C6 K4 C41 75.41(13) . . ?
C6 K4 C423 129.68(15) . . ?
C7 K4 C2 25.80(14) . . ?
C7 K4 C3 43.71(15) . . ?
C7 K4 C4 50.80(14) . . ?
C7 K4 C5 44.68(14) . . ?
C7 K4 C6 25.40(14) . . ?
C7 K4 C11 80.74(14) . . ?
C7 K4 C41 99.05(14) . . ?
C7 K4 C423 151.17(16) . . ?
C41 K4 C11 131.80(14) . . ?
C423 K4 C11 107.87(15) . . ?
C423 K4 C41 54.33(14) . . ?
K4 K5 K6 94.62(4) . . ?
O4 K5 K4 45.97(8) . . ?
O4 K5 K6 49.64(8) . . ?
O4 K5 O5 88.33(11) . . ?
O4 K5 O8 85.66(11) . . ?
O4 K5 O15 142.89(14) . . ?
O4 K5 C2A 126.28(13) . . ?
O4 K5 C3A 149.25(14) . . ?
O4 K5 C4A 145.42(14) . . ?
O4 K5 C5A 121.51(13) . . ?
O4 K5 C6A 106.68(13) . . ?
O4 K5 C7A 108.15(13) . . ?
O5 K5 K4 128.96(8) . . ?
O5 K5 K6 39.97(7) . . ?
O5 K5 O15 98.08(13) . . ?
O5 K5 C2A 65.55(12) . . ?
O5 K5 C3A 81.03(12) . . ?
O5 K5 C4A 105.65(13) . . ?
O5 K5 C5A 115.22(12) . . ?
O5 K5 C6A 99.32(12) . . ?
O5 K5 C7A 76.40(12) . . ?
O8 K5 K4 41.85(8) . . ?
O8 K5 K6 135.29(9) . . ?
O8 K5 O5 168.03(12) . . ?
O8 K5 O15 92.94(13) . . ?
O8 K5 C2A 110.22(12) . . ?
O8 K5 C3A 99.02(13) . . ?
O8 K5 C4A 74.30(13) . . ?
O8 K5 C5A 60.16(12) . . ?
O8 K5 C6A 72.62(12) . . ?
O8 K5 C7A 95.65(13) . . ?
O15 K5 K4 131.35(11) . . ?
O15 K5 K6 121.19(12) . . ?
O15 K5 C2A 88.96(15) . . ?
O15 K5 C3A 67.60(15) . . ?
O15 K5 C4A 67.50(15) . . ?
O15 K5 C5A 88.68(15) . . ?
O15 K5 C6A 108.22(15) . . ?
O15 K5 C7A 108.90(15) . . ?
C2A K5 K4 118.77(10) . . ?
C2A K5 K6 99.21(10) . . ?
C2A K5 C5A 50.16(13) . . ?
C2A K5 C6A 41.62(13) . . ?
C2A K5 C7A 23.78(13) . . ?
C3A K5 K4 124.57(11) . . ?
C3A K5 K6 119.41(11) . . ?
C3A K5 C2A 24.19(13) . . ?
C3A K5 C4A 24.81(13) . . ?
C3A K5 C5A 42.95(13) . . ?
C3A K5 C6A 47.86(14) . . ?
C3A K5 C7A 41.33(14) . . ?
C4A K5 K4 104.76(10) . . ?
C4A K5 K6 142.35(11) . . ?
C4A K5 C2A 43.15(14) . . ?
C4A K5 C5A 24.01(13) . . ?
C4A K5 C6A 40.73(14) . . ?
C4A K5 C7A 48.23(14) . . ?
C5A K5 K4 82.30(9) . . ?
C5A K5 K6 139.01(10) . . ?
C5A K5 C6A 23.16(13) . . ?
C5A K5 C7A 41.56(13) . . ?
C6A K5 K4 78.93(10) . . ?
C6A K5 K6 116.03(11) . . ?
C7A K5 K4 95.27(10) . . ?
C7A K5 K6 98.80(10) . . ?
C7A K5 C6A 23.06(13) . . ?
O3 K6 K7 42.46(9) . . ?
O3 K6 O4 105.51(11) . . ?
O3 K6 O5 96.15(13) . . ?
O3 K6 O18 106.50(17) . . ?
O3 K6 C8 54.48(12) . . ?
O3 K6 C40 68.92(14) . . ?
O3 K6 C41 96.82(14) . . ?
O3 K6 C45 63.12(13) . . ?
O3 K6 C522 149.32(14) . . ?
O3 K6 C523 109.06(14) . . ?
O3 K6 C944 83.9(2) . . ?
O4 K6 K7 102.81(8) . . ?
O4 K6 C8 51.09(11) . . ?
O4 K6 C45 65.94(12) . . ?
O4 K6 C522 92.42(13) . . ?
O4 K6 C523 134.38(13) . . ?
O4 K6 C944 129.2(2) . . ?
O5 K6 K7 53.77(9) . . ?
O5 K6 O4 87.26(11) . . ?
O5 K6 O18 135.17(15) . . ?
O5 K6 C8 94.71(12) . . ?
O5 K6 C40 117.58(14) . . ?
O5 K6 C41 111.58(14) . . ?
O5 K6 C45 137.45(13) . . ?
O5 K6 C522 59.41(14) . . ?
O5 K6 C523 60.53(13) . . ?
O5 K6 C944 142.3(3) . . ?
O18 K6 K7 133.42(14) . . ?
O18 K6 O4 121.41(15) . . ?
O18 K6 C8 129.97(16) . . ?
O18 K6 C40 106.65(16) . . ?
O18 K6 C41 103.64(16) . . ?
O18 K6 C45 87.35(16) . . ?
O18 K6 C522 83.78(18) . . ?
O18 K6 C523 75.50(16) . . ?
O18 K6 C944 22.6(2) . . ?
C8 K6 K7 67.45(9) . . ?
C8 K6 C45 42.76(13) . . ?
C8 K6 C944 114.8(3) . . ?
C40 K6 K7 93.13(11) . . ?
C40 K6 O4 45.98(12) . . ?
C40 K6 C8 26.80(13) . . ?
C40 K6 C45 22.36(13) . . ?
C40 K6 C522 136.86(16) . . ?
C40 K6 C523 177.33(16) . . ?
C40 K6 C944 97.7(3) . . ?
C41 K6 K7 112.41(11) . . ?
C41 K6 O4 24.91(12) . . ?
C41 K6 C8 46.84(13) . . ?
C41 K6 C40 28.26(15) . . ?
C41 K6 C45 43.40(14) . . ?
C41 K6 C522 108.95(15) . . ?
C41 K6 C523 153.35(16) . . ?
C41 K6 C944 105.8(3) . . ?
C45 K6 K7 98.91(10) . . ?
C522 K6 K7 109.92(11) . . ?
C522 K6 C8 138.14(15) . . ?
C522 K6 C45 147.42(14) . . ?
C522 K6 C944 104.0(3) . . ?
C523 K6 K7 84.21(12) . . ?
C523 K6 C8 150.56(15) . . ?
C523 K6 C45 158.50(15) . . ?
C523 K6 C522 44.45(15) . . ?
C523 K6 C944 83.7(3) . . ?
C944 K6 K7 115.25(18) . . ?
C944 K6 C45 75.7(3) . . ?
K6 K7 K8 93.16(4) . . ?
O3 K7 K6 41.05(9) . . ?
O3 K7 K8 123.84(10) . . ?
O3 K7 O5 83.81(11) . . ?
O3 K7 O17 119.51(15) . . ?
O3 K7 C1A 130.33(13) . . ?
O3 K7 C31 25.73(13) . . ?
O3 K7 C61 167.02(14) . . ?
O3 K7 C321 59.14(18) . . ?
O5 K7 K6 42.83(7) . . ?
O5 K7 K8 62.49(7) . . ?
O5 K7 C1A 50.70(11) . . ?
O5 K7 C61 85.62(11) . . ?
O5 K7 C321 126.8(2) . . ?
O6 K7 K6 118.05(10) . . ?
O6 K7 K8 26.06(8) . . ?
O6 K7 O3 148.88(14) . . ?
O6 K7 O5 81.28(11) . . ?
O6 K7 O17 91.50(15) . . ?
O6 K7 C1A 53.25(12) . . ?
O6 K7 C31 168.39(14) . . ?
O6 K7 C61 20.20(11) . . ?
O6 K7 C321 110.47(15) . . ?
O17 K7 K6 135.39(14) . . ?
O17 K7 K8 116.45(13) . . ?
O17 K7 O5 122.28(16) . . ?
O17 K7 C1A 79.50(16) . . ?
O17 K7 C31 94.65(16) . . ?
O17 K7 C61 72.72(15) . . ?
O17 K7 C321 109.5(2) . . ?
C1A K7 K6 91.91(10) . . ?
C1A K7 K8 56.72(9) . . ?
C31 K7 K6 63.13(11) . . ?
C31 K7 K8 148.84(12) . . ?
C31 K7 O5 103.54(13) . . ?
C31 K7 C1A 137.70(14) . . ?
C31 K7 C61 167.18(15) . . ?
C31 K7 C321 58.14(16) . . ?
C61 K7 K6 127.67(10) . . ?
C61 K7 K8 43.73(9) . . ?
C61 K7 C1A 43.73(13) . . ?
C61 K7 C321 123.21(17) . . ?
C321 K7 K6 91.56(19) . . ?
C321 K7 K8 106.02(13) . . ?
C321 K7 C1A 162.57(15) . . ?
O6 K8 O12 104.92(14) . . ?
O6 K8 O13 168.1(2) . . ?
O6 K8 O14 85.60(13) . . ?
O6 K8 C50 62.38(12) . . ?
O6 K8 C51 69.54(12) . . ?
O6 K8 C52 93.30(12) . . ?
O6 K8 C53 111.07(13) . . ?
O6 K8 C54 106.08(14) . . ?
O6 K8 C55 81.06(13) . . ?
O6 K8 C61 22.53(12) . . ?
O6 K8 C622 57.26(13) . . ?
O12 K8 C50 99.31(14) . . ?
O12 K8 C51 121.43(14) . . ?
O12 K8 C52 122.10(14) . . ?
O12 K8 C53 100.35(15) . . ?
O12 K8 C54 77.92(14) . . ?
O12 K8 C55 77.87(14) . . ?
O12 K8 C61 83.50(15) . . ?
O12 K8 C622 73.42(16) . . ?
O13 K8 O12 82.6(2) . . ?
O13 K8 C50 126.20(17) . . ?
O13 K8 C51 114.68(17) . . ?
O13 K8 C52 90.21(17) . . ?
O13 K8 C53 75.83(17) . . ?
O13 K8 C54 84.3(2) . . ?
O13 K8 C55 109.8(2) . . ?
O13 K8 C61 165.9(2) . . ?
O13 K8 C622 118.03(18) . . ?
O14 K8 O12 135.87(15) . . ?
O14 K8 O13 82.6(2) . . ?
O14 K8 C50 122.75(14) . . ?
O14 K8 C51 102.51(14) . . ?
O14 K8 C52 99.30(15) . . ?
O14 K8 C53 115.81(16) . . ?
O14 K8 C54 141.02(16) . . ?
O14 K8 C55 146.12(15) . . ?
O14 K8 C61 105.96(15) . . ?
O14 K8 C622 77.47(16) . . ?
C50 K8 C51 24.42(12) . . ?
C50 K8 C52 43.43(13) . . ?
C50 K8 C53 50.74(14) . . ?
C50 K8 C61 58.68(13) . . ?
C50 K8 C622 113.78(14) . . ?
C51 K8 C622 126.72(14) . . ?
C52 K8 C51 24.49(12) . . ?
C52 K8 C622 150.43(15) . . ?
C53 K8 C51 42.87(13) . . ?
C53 K8 C52 24.22(13) . . ?
C53 K8 C61 109.06(14) . . ?
C53 K8 C622 163.00(16) . . ?
C54 K8 C50 45.07(14) . . ?
C54 K8 C51 51.53(14) . . ?
C54 K8 C52 44.18(14) . . ?
C54 K8 C53 25.23(14) . . ?
C54 K8 C61 95.09(15) . . ?
C54 K8 C622 140.23(16) . . ?
C55 K8 C50 25.27(13) . . ?
C55 K8 C51 43.62(13) . . ?
C55 K8 C52 51.01(14) . . ?
C55 K8 C53 44.01(15) . . ?
C55 K8 C54 25.87(14) . . ?
C55 K8 C61 69.31(14) . . ?
C55 K8 C622 119.08(15) . . ?
C61 K8 C51 74.89(13) . . ?
C61 K8 C52 99.14(14) . . ?
C61 K8 C622 55.10(14) . . ?
K2 O1 K4 91.27(12) . . ?
C11 O1 K2 154.1(4) . . ?
C11 O1 K4 114.1(3) . . ?
K3 O2 K1 152.94(17) . . ?
C21 O2 K1 106.8(3) . . ?
C21 O2 K3 90.4(3) . . ?
K6 O3 K7 96.49(13) . . ?
C31 O3 K6 141.1(3) . . ?
C31 O3 K7 95.3(3) . . ?
K4 O4 K6 165.61(14) . . ?
K5 O4 K4 90.34(11) . . ?
K5 O4 K6 90.42(11) . . ?
C41 O4 K4 110.2(3) . . ?
C41 O4 K5 159.0(3) . . ?
C41 O4 K6 68.6(3) . . ?
K5 O5 K7 119.10(12) . . ?
K6 O5 K5 91.47(11) . . ?
K6 O5 K7 83.40(11) . . ?
C51 O5 K5 102.5(3) . . ?
C51 O5 K6 147.8(3) . . ?
C51 O5 K7 113.3(3) . . ?
K7 O6 K8 128.92(15) . . ?
C61 O6 K7 116.8(3) . . ?
C61 O6 K8 105.6(3) . . ?
K2 O7 K3 106.14(14) . . ?
C71 O7 K2 142.9(3) . . ?
C71 O7 K3 97.4(3) . . ?
K4 O8 K2 86.25(11) . . ?
K4 O8 K5 87.80(11) . . ?
K5 O8 K2 165.27(15) . . ?
C81 O8 K2 75.8(3) . . ?
C81 O8 K4 161.5(3) . . ?
C81 O8 K5 110.7(3) . . ?
C900 O9 K1 114.5(6) . . ?
C903 O9 K1 139.2(7) . . ?
C903 O9 C900 105.9(9) . . ?
C904 O10 K1 118.2(9) . . ?
C904 O10 C907 104.6(11) . . ?
C907 O10 K1 137.1(8) . . ?
C908 O11 K1 129.0(7) . . ?
C908 O11 C911 107.3(8) . . ?
C911 O11 K1 122.6(5) . . ?
C932 O12 K8 115.4(4) . . ?
C932 O12 C935 105.2(6) . . ?
C935 O12 K8 138.8(5) . . ?
C936 O13 K8 126.8(7) . . ?
C936 O13 C939 107.2(7) . . ?
C939 O13 K8 125.7(7) . . ?
C940 O14 K8 136.8(5) . . ?
C943 O14 K8 116.6(4) . . ?
C943 O14 C940 105.3(6) . . ?
C920 O15 K5 129.1(5) . . ?
C920 O15 C923 105.0(7) . . ?
C923 O15 K5 122.3(5) . . ?
C916 O16 K3 128.2(6) . . ?
C919 O16 K3 123.0(6) . . ?
C919 O16 C916 106.6(8) . . ?
C928 O17 K7 139.3(5) . . ?
C928 O17 C931 104.7(7) . . ?
C931 O17 K7 114.5(7) . . ?
C944 O18 K6 107.1(6) . . ?
C944 O18 C947 105.3(8) . . ?
C947 O18 K6 133.4(6) . . ?
C912 O19 K2 136.2(5) . . ?
C915 O19 K2 115.4(5) . . ?
C915 O19 C912 106.7(6) . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C220 C0AA H0AA 109.5 . . ?
C220 C0AA H0AB 109.5 . . ?
C220 C0AA H0AC 109.5 . . ?
K3 C1 H1 35.1 . . ?
C2 C1 K3 111.8(3) . . ?
C2 C1 H1 106.2 . . ?
C2 C1 C20 114.3(4) . . ?
C10 C1 K3 129.9(3) . . ?
C10 C1 H1 106.2 . . ?
C10 C1 C2 109.5(4) . . ?
C10 C1 C20 113.7(4) . . ?
C20 C1 K3 72.6(3) . . ?
C20 C1 H1 106.2 . . ?
K7 C1A H1A 16.0 . . ?
C2A C1A K7 118.9(3) . . ?
C2A C1A H1A 104.4 . . ?
C50 C1A K7 102.6(3) . . ?
C50 C1A H1A 104.4 . . ?
C50 C1A C2A 112.7(4) . . ?
C50 C1A C60 114.0(4) . . ?
C60 C1A K7 91.2(3) . . ?
C60 C1A H1A 104.4 . . ?
C60 C1A C2A 115.4(4) . . ?
C1 C2 K4 107.9(3) . . ?
C3 C2 K4 80.7(3) . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 C7 117.0(5) . . ?
C7 C2 K4 76.7(3) . . ?
C7 C2 C1 121.4(5) . . ?
C1A C2A K5 107.2(3) . . ?
C3A C2A K5 74.4(3) . . ?
C3A C2A C1A 123.5(5) . . ?
C3A C2A C7A 117.2(5) . . ?
C7A C2A K5 83.8(3) . . ?
C7A C2A C1A 119.1(5) . . ?
K5 C3A H3A 109.6 . . ?
C2A C3A K5 81.4(3) . . ?
C2A C3A H3A 119.0 . . ?
C2A C3A C4A 122.1(5) . . ?
C4A C3A K5 79.9(3) . . ?
C4A C3A H3A 119.0 . . ?
K4 C3 H3 116.9 . . ?
C2 C3 K4 74.4(3) . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.5(5) . . ?
C4 C3 K4 80.4(3) . . ?
C4 C3 H3 118.8 . . ?
K4 C4 H4 119.5 . . ?
C3 C4 K4 74.9(3) . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.1(5) . . ?
C5 C4 K4 77.0(3) . . ?
C5 C4 H4 119.4 . . ?
K5 C4A H4A 112.6 . . ?
C3A C4A K5 75.3(3) . . ?
C3A C4A H4A 119.5 . . ?
C5A C4A K5 82.9(3) . . ?
C5A C4A C3A 121.0(5) . . ?
C5A C4A H4A 119.5 . . ?
C4A C5A K5 73.1(3) . . ?
C4A C5A C8A 122.8(5) . . ?
C6A C5A K5 82.3(3) . . ?
C6A C5A C4A 116.6(5) . . ?
C6A C5A C8A 120.6(5) . . ?
C8A C5A K5 114.4(3) . . ?
C4 C5 K4 78.2(3) . . ?
C4 C5 C8 120.0(5) . . ?
C6 C5 K4 75.8(3) . . ?
C6 C5 C4 116.5(5) . . ?
C6 C5 C8 123.5(5) . . ?
C8 C5 K4 117.6(3) . . ?
K5 C6A H6A 121.0 . . ?
C5A C6A K5 74.6(3) . . ?
C5A C6A H6A 118.9 . . ?
C5A C6A C7A 122.2(5) . . ?
C7A C6A K5 76.6(4) . . ?
C7A C6A H6A 118.9 . . ?
K4 C6 H6 118.6 . . ?
C5 C6 K4 79.5(3) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(5) . . ?
C7 C6 K4 73.5(3) . . ?
C7 C6 H6 119.2 . . ?
K4 C7 H7 112.2 . . ?
C2 C7 K4 77.5(3) . . ?
C2 C7 C6 121.1(5) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 K4 81.1(3) . . ?
C6 C7 H7 119.5 . . ?
K5 C7A H7A 118.4 . . ?
C2A C7A K5 72.4(3) . . ?
C2A C7A H7A 119.6 . . ?
C6A C7A K5 80.3(4) . . ?
C6A C7A C2A 120.8(5) . . ?
C6A C7A H7A 119.6 . . ?
K2 C8A H8A 48.5 . . ?
C5A C8A K2 142.5(3) . . ?
C5A C8A H8A 106.6 . . ?
C70 C8A K2 102.8(3) . . ?
C70 C8A C5A 112.2(4) . . ?
C70 C8A H8A 106.6 . . ?
C70 C8A C80 114.0(4) . . ?
C80 C8A K2 64.2(3) . . ?
C80 C8A C5A 110.3(4) . . ?
C80 C8A H8A 106.6 . . ?
K6 C8 H8 54.9 . . ?
C5 C8 K6 143.3(3) . . ?
C5 C8 H8 107.4 . . ?
C5 C8 C40 107.0(4) . . ?
C30 C8 K6 104.1(3) . . ?
C30 C8 C5 112.2(4) . . ?
C30 C8 H8 107.4 . . ?
C30 C8 C40 115.0(4) . . ?
C40 C8 K6 59.2(2) . . ?
C40 C8 H8 107.4 . . ?
C1 C10 K1 111.7(3) . . ?
C11 C10 K1 89.0(3) . . ?
C11 C10 C1 117.8(5) . . ?
C15 C10 K1 75.7(3) . . ?
C15 C10 C1 120.7(5) . . ?
C15 C10 C11 121.2(5) . . ?
K1 C11 K4 155.89(19) . . ?
O1 C11 K1 120.9(4) . . ?
O1 C11 K4 45.8(3) . . ?
O1 C11 C10 120.5(5) . . ?
O1 C11 C12 122.6(5) . . ?
C10 C11 K1 65.8(3) . . ?
C10 C11 K4 101.8(3) . . ?
C10 C11 C12 117.0(5) . . ?
C12 C11 K1 82.8(3) . . ?
C12 C11 K4 121.1(4) . . ?
C11 C12 K1 72.9(3) . . ?
C11 C12 C120 121.2(6) . . ?
C13 C12 K1 75.9(4) . . ?
C13 C12 C11 118.4(5) . . ?
C13 C12 C120 120.4(6) . . ?
C120 C12 K1 123.3(4) . . ?
K1 C13 H13 120.5 . . ?
C12 C13 K1 80.6(4) . . ?
C12 C13 H13 118.1 . . ?
C14 C13 K1 71.7(4) . . ?
C14 C13 C12 123.8(6) . . ?
C14 C13 H13 118.1 . . ?
C13 C14 K1 84.8(4) . . ?
C13 C14 C15 117.5(6) . . ?
C13 C14 C140 120.9(6) . . ?
C15 C14 K1 68.1(4) . . ?
C15 C14 C140 121.5(6) . . ?
C140 C14 K1 116.6(5) . . ?
K1 C15 H15 106.0 . . ?
C10 C15 K1 78.0(3) . . ?
C10 C15 C14 121.9(6) . . ?
C10 C15 H15 119.0 . . ?
C14 C15 K1 86.6(4) . . ?
C14 C15 H15 119.0 . . ?
C1 C20 K3 80.9(3) . . ?
C21 C20 K3 64.2(3) . . ?
C21 C20 C1 116.6(5) . . ?
C25 C20 K3 125.6(4) . . ?
C25 C20 C1 121.6(5) . . ?
C25 C20 C21 121.8(5) . . ?
K3 C21 K1 111.35(19) . . ?
O2 C21 K1 50.9(3) . . ?
O2 C21 K3 63.4(3) . . ?
O2 C21 C20 120.4(5) . . ?
O2 C21 C22 122.8(5) . . ?
C20 C21 K1 105.4(3) . . ?
C20 C21 K3 90.3(3) . . ?
C20 C21 C22 116.8(5) . . ?
C22 C21 K1 115.1(3) . . ?
C22 C21 K3 115.0(3) . . ?
C21 C22 C220 120.4(6) . . ?
C23 C22 C21 119.1(5) . . ?
C23 C22 C220 120.5(5) . . ?
C22 C23 H23 118.1 . . ?
C22 C23 C24 123.8(5) . . ?
C24 C23 H23 118.1 . . ?
C23 C24 C240 121.4(5) . . ?
C25 C24 C23 116.5(5) . . ?
C25 C24 C240 122.1(6) . . ?
C20 C25 C24 122.0(5) . . ?
C20 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C31 C30 C8 119.7(5) . . ?
C35 C30 C8 121.6(5) . . ?
C35 C30 C31 118.7(5) . . ?
O3 C31 K7 58.9(3) . . ?
O3 C31 C30 119.3(5) . . ?
O3 C31 C32 121.9(5) . . ?
C30 C31 K7 105.3(3) . . ?
C32 C31 K7 106.4(3) . . ?
C32 C31 C30 118.8(5) . . ?
C31 C32 C320 121.6(5) . . ?
C33 C32 C31 118.2(5) . . ?
C33 C32 C320 120.2(5) . . ?
C32 C33 H33 118.6 . . ?
C34 C33 C32 122.7(5) . . ?
C34 C33 H33 118.6 . . ?
C33 C34 C35 117.8(5) . . ?
C33 C34 C340 122.5(6) . . ?
C35 C34 C340 119.7(6) . . ?
C30 C35 H35 118.4 . . ?
C34 C35 C30 123.2(6) . . ?
C34 C35 H35 118.4 . . ?
C8 C40 K6 94.0(3) . . ?
C41 C40 K6 75.2(3) . . ?
C41 C40 C8 118.6(5) . . ?
C45 C40 K6 103.2(3) . . ?
C45 C40 C8 120.1(5) . . ?
C45 C40 C41 121.2(5) . . ?
K6 C41 K4 133.04(18) . . ?
O4 C41 K4 48.7(2) . . ?
O4 C41 K6 86.5(3) . . ?
O4 C41 C40 119.5(5) . . ?
O4 C41 C42 123.4(5) . . ?
C40 C41 K4 110.6(3) . . ?
C40 C41 K6 76.5(3) . . ?
C42 C41 K4 111.4(3) . . ?
C42 C41 K6 104.6(3) . . ?
C42 C41 C40 117.0(5) . . ?
C41 C42 C420 121.2(5) . . ?
C43 C42 C41 118.4(5) . . ?
C43 C42 C420 120.4(5) . . ?
C42 C43 H43 117.8 . . ?
C44 C43 C42 124.4(6) . . ?
C44 C43 H43 117.8 . . ?
C43 C44 C45 117.5(6) . . ?
C43 C44 C440 121.3(6) . . ?
C45 C44 C440 121.2(6) . . ?
K6 C45 H45 112.5 . . ?
C40 C45 K6 54.4(3) . . ?
C40 C45 C44 121.4(6) . . ?
C40 C45 H45 119.3 . . ?
C44 C45 K6 102.0(4) . . ?
C44 C45 H45 119.3 . . ?
C1A C50 K8 112.8(3) . . ?
C51 C50 K8 86.3(3) . . ?
C51 C50 C1A 118.8(5) . . ?
C55 C50 K8 71.7(3) . . ?
C55 C50 C1A 120.3(5) . . ?
C55 C50 C51 120.9(5) . . ?
O5 C51 K8 123.9(3) . . ?
O5 C51 C50 120.2(5) . . ?
O5 C51 C52 122.6(5) . . ?
C50 C51 K8 69.3(3) . . ?
C50 C51 C52 117.2(5) . . ?
C52 C51 K8 76.0(3) . . ?
C51 C52 K8 79.5(3) . . ?
C51 C52 C520 120.4(5) . . ?
C53 C52 K8 71.3(3) . . ?
C53 C52 C51 118.3(5) . . ?
C53 C52 C520 121.4(5) . . ?
C520 C52 K8 119.2(3) . . ?
K8 C53 H53 113.4 . . ?
C52 C53 K8 84.5(3) . . ?
C52 C53 H53 117.8 . . ?
C54 C53 K8 74.0(3) . . ?
C54 C53 C52 124.3(5) . . ?
C54 C53 H53 117.8 . . ?
C53 C54 K8 80.7(3) . . ?
C53 C54 C55 116.2(5) . . ?
C53 C54 C540 122.2(5) . . ?
C55 C54 K8 74.4(3) . . ?
C55 C54 C540 121.5(5) . . ?
C540 C54 K8 112.3(4) . . ?
K8 C55 H55 108.2 . . ?
C50 C55 K8 83.1(3) . . ?
C50 C55 C54 122.8(5) . . ?
C50 C55 H55 118.6 . . ?
C54 C55 K8 79.7(3) . . ?
C54 C55 H55 118.6 . . ?
C61 C60 C1A 117.0(5) . . ?
C65 C60 C1A 121.9(5) . . ?
C65 C60 C61 121.1(5) . . ?
K8 C61 K7 90.95(14) . . ?
O6 C61 K7 43.1(2) . . ?
O6 C61 K8 51.9(2) . . ?
O6 C61 C60 120.1(5) . . ?
O6 C61 C62 123.3(5) . . ?
C60 C61 K7 95.3(3) . . ?
C60 C61 K8 106.8(3) . . ?
C62 C61 K7 130.2(4) . . ?
C62 C61 K8 112.7(3) . . ?
C62 C61 C60 116.5(5) . . ?
C61 C62 C620 119.5(5) . . ?
C63 C62 C61 119.5(5) . . ?
C63 C62 C620 121.0(5) . . ?
C62 C63 H63 118.1 . . ?
C62 C63 C64 123.8(6) . . ?
C64 C63 H63 118.1 . . ?
C63 C64 C65 116.9(5) . . ?
C63 C64 C640 122.2(6) . . ?
C65 C64 C640 120.9(6) . . ?
C60 C65 C64 122.2(6) . . ?
C60 C65 H65 118.9 . . ?
C64 C65 H65 118.9 . . ?
C71 C70 C8A 118.0(5) . . ?
C75 C70 C8A 122.0(5) . . ?
C75 C70 C71 120.0(5) . . ?
O7 C71 K3 57.6(3) . . ?
O7 C71 C70 119.8(5) . . ?
O7 C71 C72 123.1(5) . . ?
C70 C71 K3 112.0(3) . . ?
C72 C71 K3 100.0(3) . . ?
C72 C71 C70 117.1(5) . . ?
C71 C72 C720 120.0(5) . . ?
C73 C72 C71 119.0(5) . . ?
C73 C72 C720 121.0(5) . . ?
C72 C73 H73 118.5 . . ?
C74 C73 C72 122.9(5) . . ?
C74 C73 H73 118.5 . . ?
C73 C74 C740 120.0(6) . . ?
C75 C74 C73 118.8(5) . . ?
C75 C74 C740 121.2(6) . . ?
C70 C75 H75 119.1 . . ?
C74 C75 C70 121.7(5) . . ?
C74 C75 H75 119.1 . . ?
C8A C80 K2 90.3(3) . . ?
C81 C80 K2 67.7(3) . . ?
C81 C80 C8A 118.4(5) . . ?
C85 C80 K2 112.9(4) . . ?
C85 C80 C8A 121.2(5) . . ?
C85 C80 C81 120.4(5) . . ?
O8 C81 K2 78.7(3) . . ?
O8 C81 C80 119.6(5) . . ?
O8 C81 C82 122.9(5) . . ?
C80 C81 K2 85.8(3) . . ?
C80 C81 C82 117.5(5) . . ?
C82 C81 K2 103.4(3) . . ?
C81 C82 C820 121.1(6) . . ?
C83 C82 C81 117.9(6) . . ?
C83 C82 C820 121.0(6) . . ?
C82 C83 H83 117.9 . . ?
C84 C83 C82 124.3(6) . . ?
C84 C83 H83 117.9 . . ?
C83 C84 C85 117.2(6) . . ?
C83 C84 C840 120.4(6) . . ?
C85 C84 C840 122.4(6) . . ?
C80 C85 C84 122.7(6) . . ?
C80 C85 H85 118.6 . . ?
C84 C85 H85 118.6 . . ?
C12 C120 C121 113.4(6) . . ?
C12 C120 C122 109.3(6) . . ?
C122 C120 C121 106.1(6) . . ?
C123 C120 C12 110.6(7) . . ?
C123 C120 C121 107.1(7) . . ?
C123 C120 C122 110.1(7) . . ?
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 . . ?
C0AA C220 C221 107.6(5) . . ?
C0AA C220 C222 108.0(5) . . ?
C22 C220 C0AA 112.5(6) . . ?
C22 C220 C221 112.1(5) . . ?
C22 C220 C222 108.6(5) . . ?
C222 C220 C221 107.8(6) . . ?
K1 C221 H22A 45.1 . . ?
K1 C221 H22B 65.2 . . ?
K1 C221 H22C 132.3 . . ?
C220 C221 K1 117.0(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 . . ?
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 C321 110.9(6) . . ?
C32 C320 C322 108.2(6) . . ?
C32 C320 C323 112.7(6) . . ?
C321 C320 C322 109.1(7) . . ?
C323 C320 C321 106.7(6) . . ?
C323 C320 C322 109.2(7) . . ?
K7 C321 H32A 40.9 . . ?
K7 C321 H32B 71.6 . . ?
K7 C321 H32C 138.3 . . ?
C320 C321 K7 109.0(4) . . ?
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 110.2(5) . . ?
C42 C420 C422 112.2(5) . . ?
C422 C420 C421 108.0(5) . . ?
C423 C420 C42 111.4(5) . . ?
C423 C420 C421 109.0(6) . . ?
C423 C420 C422 105.9(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 . . ?
K4 C423 H42G 39.2 . . ?
K4 C423 H42H 126.5 . . ?
K4 C423 H42I 70.3 . . ?
C420 C423 K4 121.1(4) . . ?
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 112.5(5) . . ?
C52 C520 C522 109.5(5) . . ?
C521 C520 C522 105.9(5) . . ?
C523 C520 C52 109.6(5) . . ?
C523 C520 C521 107.5(5) . . ?
C523 C520 C522 111.9(5) . . ?
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 . . ?
K6 C522 H52D 42.1 . . ?
K6 C522 H52E 148.7 . . ?
K6 C522 H52F 78.0 . . ?
C520 C522 K6 95.5(4) . . ?
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 . . ?
K6 C523 H52G 38.3 . . ?
K6 C523 H52H 80.6 . . ?
K6 C523 H52I 145.2 . . ?
C520 C523 K6 97.3(4) . . ?
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 C623 112.4(5) . . ?
C621 C620 C62 109.1(5) . . ?
C621 C620 C622 108.4(5) . . ?
C621 C620 C623 108.4(5) . . ?
C622 C620 C62 112.0(5) . . ?
C622 C620 C623 106.4(5) . . ?
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 . . ?
K8 C622 H62D 41.9 . . ?
K8 C622 H62E 68.6 . . ?
K8 C622 H62F 132.7 . . ?
C620 C622 K8 115.5(4) . . ?
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 107.8(5) . . ?
C721 C720 C722 107.7(5) . . ?
C722 C720 C72 111.4(5) . . ?
C723 C720 C72 112.9(5) . . ?
C723 C720 C721 109.3(6) . . ?
C723 C720 C722 107.6(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 . . ?
K3 C723 H72G 66.5 . . ?
K3 C723 H72H 138.5 . . ?
K3 C723 H72I 45.6 . . ?
C720 C723 K3 110.5(4) . . ?
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 110.1(5) . . ?
C82 C820 C822 110.9(6) . . ?
C822 C820 C821 107.4(6) . . ?
C823 C820 C82 113.2(6) . . ?
C823 C820 C821 108.1(6) . . ?
C823 C820 C822 107.0(6) . . ?
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 . . ?
K1 C900 H90A 80.4 . . ?
K1 C900 H90B 88.6 . . ?
O9 C900 K1 44.2(5) . . ?
O9 C900 H90A 109.5 . . ?
O9 C900 H90B 109.5 . . ?
H90A C900 H90B 108.1 . . ?
C901 C900 K1 154.4(10) . . ?
C901 C900 O9 110.9(10) . . ?
C901 C900 H90A 109.5 . . ?
C901 C900 H90B 109.5 . . ?
C900 C901 H90C 110.7 . . ?
C900 C901 H90D 110.7 . . ?
C900 C901 C902 105.1(12) . . ?
H90C C901 H90D 108.8 . . ?
C902 C901 H90C 110.7 . . ?
C902 C901 H90D 110.7 . . ?
C901 C902 H90E 110.5 . . ?
C901 C902 H90F 110.5 . . ?
H90E C902 H90F 108.7 . . ?
C903 C902 C901 106.2(11) . . ?
C903 C902 H90E 110.5 . . ?
C903 C902 H90F 110.5 . . ?
O9 C903 C902 108.8(10) . . ?
O9 C903 H90G 109.9 . . ?
O9 C903 H90H 109.9 . . ?
C902 C903 H90G 109.9 . . ?
C902 C903 H90H 109.9 . . ?
H90G C903 H90H 108.3 . . ?
K1 C904 H90I 69.8 . . ?
K1 C904 H90J 111.8 . . ?
O10 C904 K1 43.5(6) . . ?
O10 C904 H90I 110.8 . . ?
O10 C904 H90J 110.8 . . ?
O10 C904 C905 104.9(13) . . ?
H90I C904 H90J 108.8 . . ?
C905 C904 K1 134.2(11) . . ?
C905 C904 H90I 110.8 . . ?
C905 C904 H90J 110.8 . . ?
C904 C905 H90K 111.2 . . ?
C904 C905 H90L 111.2 . . ?
C904 C905 C906 102.8(12) . . ?
H90K C905 H90L 109.1 . . ?
C906 C905 H90K 111.2 . . ?
C906 C905 H90L 111.2 . . ?
C905 C906 H90M 111.7 . . ?
C905 C906 H90N 111.7 . . ?
H90M C906 H90N 109.5 . . ?
C907 C906 C905 100.4(14) . . ?
C907 C906 H90M 111.7 . . ?
C907 C906 H90N 111.7 . . ?
O10 C907 H90O 110.7 . . ?
O10 C907 H90P 110.7 . . ?
C906 C907 O10 105.1(14) . . ?
C906 C907 H90O 110.7 . . ?
C906 C907 H90P 110.7 . . ?
H90O C907 H90P 108.8 . . ?
O11 C908 H90Q 110.1 . . ?
O11 C908 H90R 110.1 . . ?
H90Q C908 H90R 108.4 . . ?
C909 C908 O11 108.0(11) . . ?
C909 C908 H90Q 110.1 . . ?
C909 C908 H90R 110.1 . . ?
C908 C909 H90S 110.1 . . ?
C908 C909 H90T 110.1 . . ?
C908 C909 C910 108.2(11) . . ?
H90S C909 H90T 108.4 . . ?
C910 C909 H90S 110.1 . . ?
C910 C909 H90T 110.1 . . ?
C909 C910 H91A 111.0 . . ?
C909 C910 H91B 111.0 . . ?
H91A C910 H91B 109.0 . . ?
C911 C910 C909 103.6(9) . . ?
C911 C910 H91A 111.0 . . ?
C911 C910 H91B 111.0 . . ?
O11 C911 C910 106.8(9) . . ?
O11 C911 H91C 110.4 . . ?
O11 C911 H91D 110.4 . . ?
C910 C911 H91C 110.4 . . ?
C910 C911 H91D 110.4 . . ?
H91C C911 H91D 108.6 . . ?
O19 C912 H91E 110.5 . . ?
O19 C912 H91F 110.5 . . ?
O19 C912 C913 106.1(8) . . ?
H91E C912 H91F 108.7 . . ?
C913 C912 H91E 110.5 . . ?
C913 C912 H91F 110.5 . . ?
C912 C913 H91G 110.8 . . ?
C912 C913 H91H 110.8 . . ?
C912 C913 C914 104.8(8) . . ?
H91G C913 H91H 108.9 . . ?
C914 C913 H91G 110.8 . . ?
C914 C913 H91H 110.8 . . ?
C913 C914 H91I 110.5 . . ?
C913 C914 H91J 110.5 . . ?
H91I C914 H91J 108.7 . . ?
C915 C914 C913 106.2(8) . . ?
C915 C914 H91I 110.5 . . ?
C915 C914 H91J 110.5 . . ?
O19 C915 C914 107.1(7) . . ?
O19 C915 H91K 110.3 . . ?
O19 C915 H91L 110.3 . . ?
C914 C915 H91K 110.3 . . ?
C914 C915 H91L 110.3 . . ?
H91K C915 H91L 108.5 . . ?
O16 C916 H91M 110.5 . . ?
O16 C916 H91N 110.5 . . ?
O16 C916 C917 106.1(12) . . ?
H91M C916 H91N 108.7 . . ?
C917 C916 H91M 110.5 . . ?
C917 C916 H91N 110.5 . . ?
C916 C917 H91O 110.6 . . ?
C916 C917 H91P 110.6 . . ?
C916 C917 C918 105.7(16) . . ?
H91O C917 H91P 108.7 . . ?
C918 C917 H91O 110.6 . . ?
C918 C917 H91P 110.6 . . ?
C917 C918 H91Q 111.6 . . ?
C917 C918 H91R 111.6 . . ?
H91Q C918 H91R 109.4 . . ?
C919 C918 C917 101.0(14) . . ?
C919 C918 H91Q 111.6 . . ?
C919 C918 H91R 111.6 . . ?
O16 C919 C918 104.3(13) . . ?
O16 C919 H91S 110.9 . . ?
O16 C919 H91T 110.9 . . ?
C918 C919 H91S 110.9 . . ?
C918 C919 H91T 110.9 . . ?
H91S C919 H91T 108.9 . . ?
O15 C920 H92A 110.1 . . ?
O15 C920 H92B 110.1 . . ?
O15 C920 C921 107.9(7) . . ?
H92A C920 H92B 108.4 . . ?
C921 C920 H92A 110.1 . . ?
C921 C920 H92B 110.1 . . ?
C920 C921 H92C 111.2 . . ?
C920 C921 H92D 111.2 . . ?
C920 C921 C922 102.8(8) . . ?
H92C C921 H92D 109.1 . . ?
C922 C921 H92C 111.2 . . ?
C922 C921 H92D 111.2 . . ?
C921 C922 H92E 110.5 . . ?
C921 C922 H92F 110.5 . . ?
H92E C922 H92F 108.7 . . ?
C923 C922 C921 106.3(9) . . ?
C923 C922 H92E 110.5 . . ?
C923 C922 H92F 110.5 . . ?
O15 C923 C922 109.0(8) . . ?
O15 C923 H92G 109.9 . . ?
O15 C923 H92H 109.9 . . ?
C922 C923 H92G 109.9 . . ?
C922 C923 H92H 109.9 . . ?
H92G C923 H92H 108.3 . . ?
O17 C928 H92I 110.0 . . ?
O17 C928 H92J 110.0 . . ?
O17 C928 C929 108.5(7) . . ?
H92I C928 H92J 108.4 . . ?
C929 C928 H92I 110.0 . . ?
C929 C928 H92J 110.0 . . ?
C928 C929 H92K 110.9 . . ?
C928 C929 H92L 110.9 . . ?
C928 C929 C930 104.4(8) . . ?
H92K C929 H92L 108.9 . . ?
C930 C929 H92K 110.9 . . ?
C930 C929 H92L 110.9 . . ?
C929 C930 H93A 110.5 . . ?
C929 C930 H93B 110.5 . . ?
H93A C930 H93B 108.6 . . ?
C931 C930 C929 106.4(9) . . ?
C931 C930 H93A 110.5 . . ?
C931 C930 H93B 110.5 . . ?
O17 C931 H93C 109.4 . . ?
O17 C931 H93D 109.4 . . ?
C930 C931 O17 111.1(10) . . ?
C930 C931 H93C 109.4 . . ?
C930 C931 H93D 109.4 . . ?
H93C C931 H93D 108.0 . . ?
O12 C932 H93E 110.3 . . ?
O12 C932 H93F 110.3 . . ?
O12 C932 C933 107.0(6) . . ?
H93E C932 H93F 108.6 . . ?
C933 C932 H93E 110.3 . . ?
C933 C932 H93F 110.3 . . ?
C932 C933 H93G 111.1 . . ?
C932 C933 H93H 111.1 . . ?
H93G C933 H93H 109.1 . . ?
C934 C933 C932 103.1(7) . . ?
C934 C933 H93G 111.1 . . ?
C934 C933 H93H 111.1 . . ?
C933 C934 H93I 110.4 . . ?
C933 C934 H93J 110.4 . . ?
H93I C934 H93J 108.6 . . ?
C935 C934 C933 106.6(7) . . ?
C935 C934 H93I 110.4 . . ?
C935 C934 H93J 110.4 . . ?
O12 C935 C934 105.7(7) . . ?
O12 C935 H93K 110.6 . . ?
O12 C935 H93L 110.6 . . ?
C934 C935 H93K 110.6 . . ?
C934 C935 H93L 110.6 . . ?
H93K C935 H93L 108.7 . . ?
O13 C936 H93M 109.7 . . ?
O13 C936 H93N 109.7 . . ?
H93M C936 H93N 108.2 . . ?
C937 C936 O13 110.0(12) . . ?
C937 C936 H93M 109.7 . . ?
C937 C936 H93N 109.7 . . ?
C936 C937 H93O 110.6 . . ?
C936 C937 H93P 110.6 . . ?
C936 C937 C938 105.7(12) . . ?
H93O C937 H93P 108.7 . . ?
C938 C937 H93O 110.6 . . ?
C938 C937 H93P 110.6 . . ?
C937 C938 H93Q 111.0 . . ?
C937 C938 H93R 111.0 . . ?
H93Q C938 H93R 109.0 . . ?
C939 C938 C937 103.9(10) . . ?
C939 C938 H93Q 111.0 . . ?
C939 C938 H93R 111.0 . . ?
O13 C939 C938 104.1(9) . . ?
O13 C939 H93S 110.9 . . ?
O13 C939 H93T 110.9 . . ?
C938 C939 H93S 110.9 . . ?
C938 C939 H93T 110.9 . . ?
H93S C939 H93T 109.0 . . ?
O14 C940 H94A 109.4 . . ?
O14 C940 H94B 109.4 . . ?
O14 C940 C941 111.2(8) . . ?
H94A C940 H94B 108.0 . . ?
C941 C940 H94A 109.4 . . ?
C941 C940 H94B 109.4 . . ?
C940 C941 H94C 111.2 . . ?
C940 C941 H94D 111.2 . . ?
H94C C941 H94D 109.1 . . ?
C942 C941 C940 102.7(9) . . ?
C942 C941 H94C 111.2 . . ?
C942 C941 H94D 111.2 . . ?
C941 C942 H94E 109.6 . . ?
C941 C942 H94F 109.6 . . ?
C941 C942 C943 110.3(9) . . ?
H94E C942 H94F 108.1 . . ?
C943 C942 H94E 109.6 . . ?
C943 C942 H94F 109.6 . . ?
O14 C943 C942 103.4(7) . . ?
O14 C943 H94G 111.1 . . ?
O14 C943 H94H 111.1 . . ?
C942 C943 H94G 111.1 . . ?
C942 C943 H94H 111.1 . . ?
H94G C943 H94H 109.0 . . ?
K6 C944 H94I 96.9 . . ?
K6 C944 H94J 67.8 . . ?
O18 C944 K6 50.2(5) . . ?
O18 C944 H94I 109.4 . . ?
O18 C944 H94J 109.4 . . ?
O18 C944 C945 111.2(10) . . ?
H94I C944 H94J 108.0 . . ?
C945 C944 K6 152.7(9) . . ?
C945 C944 H94I 109.4 . . ?
C945 C944 H94J 109.4 . . ?
C944 C945 H94K 110.8 . . ?
C944 C945 H94L 110.8 . . ?
H94K C945 H94L 108.9 . . ?
C946 C945 C944 104.7(11) . . ?
C946 C945 H94K 110.8 . . ?
C946 C945 H94L 110.8 . . ?
C945 C946 H94M 110.1 . . ?
C945 C946 H94N 110.1 . . ?
C945 C946 C947 108.2(10) . . ?
H94M C946 H94N 108.4 . . ?
C947 C946 H94M 110.1 . . ?
C947 C946 H94N 110.1 . . ?
O18 C947 C946 109.7(9) . . ?
O18 C947 H94O 109.7 . . ?
O18 C947 H94P 109.7 . . ?
C946 C947 H94O 109.7 . . ?
C946 C947 H94P 109.7 . . ?
H94O C947 H94P 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O2 C21 K3 -158.8(2) . . . . ?
K1 O2 C21 C20 -85.5(5) . . . . ?
K1 O2 C21 C22 97.3(5) . . . . ?
K1 O9 C900 C901 -172.8(12) . . . . ?
K1 O9 C903 C902 160.1(9) . . . . ?
K1 O10 C904 C905 140.2(10) . . . . ?
K1 O10 C907 C906 -135.7(13) . . . . ?
K1 O11 C908 C909 144.0(11) . . . . ?
K1 O11 C911 C910 -145.3(6) . . . . ?
K1 C10 C11 K4 -158.16(17) . . . . ?
K1 C10 C11 O1 -112.9(5) . . . . ?
K1 C10 C11 C12 67.5(5) . . . . ?
K1 C10 C15 C14 -78.2(6) . . . . ?
K1 C11 C12 C13 62.8(5) . . . . ?
K1 C11 C12 C120 -119.1(6) . . . . ?
K1 C12 C13 C14 60.4(6) . . . . ?
K1 C12 C120 C121 90.0(8) . . . . ?
K1 C12 C120 C122 -151.8(5) . . . . ?
K1 C12 C120 C123 -30.4(7) . . . . ?
K1 C13 C14 C15 62.0(5) . . . . ?
K1 C13 C14 C140 -118.1(7) . . . . ?
K1 C14 C15 C10 73.6(5) . . . . ?
K1 C21 C22 C23 -125.5(5) . . . . ?
K1 C21 C22 C220 55.7(6) . . . . ?
K1 C900 C901 C902 -2(4) . . . . ?
K1 C904 C905 C906 62.4(19) . . . . ?
K2 O1 C11 K1 12.5(10) . . . . ?
K2 O1 C11 K4 166.9(9) . . . . ?
K2 O1 C11 C10 90.9(9) . . . . ?
K2 O1 C11 C12 -89.6(9) . . . . ?
K2 O7 C71 K3 129.6(6) . . . . ?
K2 O7 C71 C70 31.1(9) . . . . ?
K2 O7 C71 C72 -150.0(4) . . . . ?
K2 O8 C81 C80 -78.5(4) . . . . ?
K2 O8 C81 C82 98.8(5) . . . . ?
K2 O19 C912 C913 132.9(7) . . . . ?
K2 O19 C915 C914 -139.1(6) . . . . ?
K2 C8A C70 C71 -3.3(5) . . . . ?
K2 C8A C70 C75 175.7(4) . . . . ?
K2 C8A C80 C81 64.7(4) . . . . ?
K2 C8A C80 C85 -117.3(5) . . . . ?
K2 C80 C81 O8 74.4(4) . . . . ?
K2 C80 C81 C82 -103.0(5) . . . . ?
K2 C80 C85 C84 77.1(7) . . . . ?
K2 C81 C82 C83 -93.7(5) . . . . ?
K2 C81 C82 C820 86.0(6) . . . . ?
K3 O2 C21 K1 158.8(2) . . . . ?
K3 O2 C21 C20 73.3(5) . . . . ?
K3 O2 C21 C22 -103.9(5) . . . . ?
K3 O7 C71 C70 -98.5(5) . . . . ?
K3 O7 C71 C72 80.4(5) . . . . ?
K3 O16 C916 C917 132.6(9) . . . . ?
K3 O16 C919 C918 -122.4(10) . . . . ?
K3 C1 C2 K4 86.1(3) . . . . ?
K3 C1 C2 C3 176.0(4) . . . . ?
K3 C1 C2 C7 1.0(6) . . . . ?
K3 C1 C10 K1 38.9(5) . . . . ?
K3 C1 C10 C11 -61.9(6) . . . . ?
K3 C1 C10 C15 124.7(5) . . . . ?
K3 C1 C20 C21 -55.0(4) . . . . ?
K3 C1 C20 C25 126.4(5) . . . . ?
K3 C20 C21 K1 -112.3(3) . . . . ?
K3 C20 C21 O2 -58.9(4) . . . . ?
K3 C20 C21 C22 118.5(5) . . . . ?
K3 C20 C25 C24 -78.8(6) . . . . ?
K3 C21 C22 C23 102.9(5) . . . . ?
K3 C21 C22 C220 -75.8(6) . . . . ?
K3 C71 C72 C73 -113.7(5) . . . . ?
K3 C71 C72 C720 69.2(5) . . . . ?
K4 O1 C11 K1 -154.42(19) . . . . ?
K4 O1 C11 C10 -76.0(6) . . . . ?
K4 O1 C11 C12 103.5(5) . . . . ?
K4 O4 C41 K6 164.66(15) . . . . ?
K4 O4 C41 C40 92.3(5) . . . . ?
K4 O4 C41 C42 -90.2(5) . . . . ?
K4 O8 C81 K2 -13.7(11) . . . . ?
K4 O8 C81 C80 -92.2(12) . . . . ?
K4 O8 C81 C82 85.1(12) . . . . ?
K4 C2 C3 C4 -67.5(5) . . . . ?
K4 C2 C7 C6 71.3(5) . . . . ?
K4 C3 C4 C5 -64.3(5) . . . . ?
K4 C4 C5 C6 -67.5(4) . . . . ?
K4 C4 C5 C8 115.2(4) . . . . ?
K4 C5 C6 C7 -63.0(5) . . . . ?
K4 C5 C8 K6 -9.0(7) . . . . ?
K4 C5 C8 C30 179.0(3) . . . . ?
K4 C5 C8 C40 52.0(5) . . . . ?
K4 C6 C7 C2 -69.4(5) . . . . ?
K4 C11 C12 K1 176.7(4) . . . . ?
K4 C11 C12 C13 -120.5(5) . . . . ?
K4 C11 C12 C120 57.6(8) . . . . ?
K4 C41 C42 C43 130.3(5) . . . . ?
K4 C41 C42 C420 -49.4(6) . . . . ?
K5 O4 C41 K4 -166.9(10) . . . . ?
K5 O4 C41 K6 -2.2(9) . . . . ?
K5 O4 C41 C40 -74.6(10) . . . . ?
K5 O4 C41 C42 103.0(9) . . . . ?
K5 O5 C51 K8 -160.9(2) . . . . ?
K5 O5 C51 C50 -76.8(5) . . . . ?
K5 O5 C51 C52 104.2(5) . . . . ?
K5 O8 C81 K2 166.11(18) . . . . ?
K5 O8 C81 C80 87.6(5) . . . . ?
K5 O8 C81 C82 -95.1(5) . . . . ?
K5 O15 C920 C921 -128.3(7) . . . . ?
K5 O15 C923 C922 140.7(8) . . . . ?
K5 C2A C3A C4A -72.2(5) . . . . ?
K5 C2A C7A C6A 66.8(6) . . . . ?
K5 C3A C4A C5A -72.1(5) . . . . ?
K5 C4A C5A C6A -72.0(5) . . . . ?
K5 C4A C5A C8A 108.6(5) . . . . ?
K5 C5A C6A C7A -62.7(6) . . . . ?
K5 C5A C8A K2 -20.9(7) . . . . ?
K5 C5A C8A C70 -178.7(3) . . . . ?
K5 C5A C8A C80 53.0(5) . . . . ?
K5 C6A C7A C2A -62.7(5) . . . . ?
K6 O3 C31 K7 107.3(5) . . . . ?
K6 O3 C31 C30 16.4(8) . . . . ?
K6 O3 C31 C32 -162.0(4) . . . . ?
K6 O4 C41 K4 -164.66(15) . . . . ?
K6 O4 C41 C40 -72.4(4) . . . . ?
K6 O4 C41 C42 105.2(5) . . . . ?
K6 O5 C51 K8 85.4(7) . . . . ?
K6 O5 C51 C50 169.5(4) . . . . ?
K6 O5 C51 C52 -9.5(10) . . . . ?
K6 O18 C944 C945 -156.4(10) . . . . ?
K6 O18 C947 C946 140.5(10) . . . . ?
K6 C8 C30 C31 -1.3(5) . . . . ?
K6 C8 C30 C35 179.4(4) . . . . ?
K6 C8 C40 C41 75.3(4) . . . . ?
K6 C8 C40 C45 -107.8(5) . . . . ?
K6 C40 C41 K4 131.3(2) . . . . ?
K6 C40 C41 O4 78.0(4) . . . . ?
K6 C40 C41 C42 -99.7(4) . . . . ?
K6 C40 C45 C44 82.1(6) . . . . ?
K6 C41 C42 C43 -80.4(5) . . . . ?
K6 C41 C42 C420 99.9(5) . . . . ?
K6 C944 C945 C946 -33(3) . . . . ?
K7 O3 C31 C30 -90.9(5) . . . . ?
K7 O3 C31 C32 90.8(5) . . . . ?
K7 O5 C51 K8 -31.3(4) . . . . ?
K7 O5 C51 C50 52.8(5) . . . . ?
K7 O5 C51 C52 -126.1(4) . . . . ?
K7 O6 C61 K8 150.6(3) . . . . ?
K7 O6 C61 C60 62.4(5) . . . . ?
K7 O6 C61 C62 -115.4(5) . . . . ?
K7 O17 C928 C929 142.6(8) . . . . ?
K7 O17 C931 C930 -146.9(14) . . . . ?
K7 C1A C2A K5 66.5(3) . . . . ?
K7 C1A C2A C3A 148.9(4) . . . . ?
K7 C1A C2A C7A -25.9(6) . . . . ?
K7 C1A C50 K8 60.3(3) . . . . ?
K7 C1A C50 C51 -38.5(5) . . . . ?
K7 C1A C50 C55 141.7(4) . . . . ?
K7 C1A C60 C61 -35.8(4) . . . . ?
K7 C1A C60 C65 143.7(5) . . . . ?
K7 C31 C32 C33 -108.6(5) . . . . ?
K7 C31 C32 C320 71.6(6) . . . . ?
K7 C61 C62 C63 125.9(5) . . . . ?
K7 C61 C62 C620 -52.8(7) . . . . ?
K8 O6 C61 K7 -150.6(3) . . . . ?
K8 O6 C61 C60 -88.2(5) . . . . ?
K8 O6 C61 C62 94.0(5) . . . . ?
K8 O12 C932 C933 -137.6(5) . . . . ?
K8 O12 C935 C934 135.6(7) . . . . ?
K8 O13 C936 C937 159.1(9) . . . . ?
K8 O13 C939 C938 -146.8(7) . . . . ?
K8 O14 C940 C941 -139.3(8) . . . . ?
K8 O14 C943 C942 143.9(8) . . . . ?
K8 C50 C51 O5 -118.0(4) . . . . ?
K8 C50 C51 C52 61.0(4) . . . . ?
K8 C50 C55 C54 -73.0(5) . . . . ?
K8 C51 C52 C53 62.0(5) . . . . ?
K8 C51 C52 C520 -117.8(5) . . . . ?
K8 C52 C53 C54 66.4(5) . . . . ?
K8 C52 C520 C521 85.3(5) . . . . ?
K8 C52 C520 C522 -157.3(4) . . . . ?
K8 C52 C520 C523 -34.3(6) . . . . ?
K8 C53 C54 C55 67.5(4) . . . . ?
K8 C53 C54 C540 -110.6(5) . . . . ?
K8 C54 C55 C50 74.7(5) . . . . ?
K8 C61 C62 C63 -121.9(5) . . . . ?
K8 C61 C62 C620 59.3(6) . . . . ?
O1 C11 C12 K1 122.2(5) . . . . ?
O1 C11 C12 C13 -175.0(6) . . . . ?
O1 C11 C12 C120 3.2(9) . . . . ?
O2 C21 C22 C23 176.2(5) . . . . ?
O2 C21 C22 C220 -2.5(8) . . . . ?
O3 C31 C32 C33 -171.9(5) . . . . ?
O3 C31 C32 C320 8.3(9) . . . . ?
O4 C41 C42 C43 -175.9(5) . . . . ?
O4 C41 C42 C420 4.4(8) . . . . ?
O5 C51 C52 K8 121.5(5) . . . . ?
O5 C51 C52 C53 -176.5(5) . . . . ?
O5 C51 C52 C520 3.7(8) . . . . ?
O6 C61 C62 C63 179.8(5) . . . . ?
O6 C61 C62 C620 1.1(8) . . . . ?
O7 C71 C72 C73 -171.5(5) . . . . ?
O7 C71 C72 C720 11.5(8) . . . . ?
O8 C81 C82 C83 -178.8(5) . . . . ?
O8 C81 C82 C820 1.0(8) . . . . ?
O9 C900 C901 C902 9(2) . . . . ?
O10 C904 C905 C906 24.5(18) . . . . ?
O11 C908 C909 C910 15.0(18) . . . . ?
O12 C932 C933 C934 -21.5(9) . . . . ?
O13 C936 C937 C938 -3.1(17) . . . . ?
O14 C940 C941 C942 -15.2(15) . . . . ?
O15 C920 C921 C922 -28.6(11) . . . . ?
O16 C916 C917 C918 7.4(17) . . . . ?
O17 C928 C929 C930 14.0(13) . . . . ?
O18 C944 C945 C946 8.9(18) . . . . ?
O19 C912 C913 C914 20.5(10) . . . . ?
C0AA C220 C221 K1 143.5(4) . . . . ?
C1 C2 C3 K4 -105.3(5) . . . . ?
C1 C2 C3 C4 -172.8(5) . . . . ?
C1 C2 C7 K4 103.0(5) . . . . ?
C1 C2 C7 C6 174.4(5) . . . . ?
C1 C10 C11 K1 114.1(5) . . . . ?
C1 C10 C11 K4 -44.1(5) . . . . ?
C1 C10 C11 O1 1.2(8) . . . . ?
C1 C10 C11 C12 -178.4(5) . . . . ?
C1 C10 C15 K1 -107.0(5) . . . . ?
C1 C10 C15 C14 174.8(5) . . . . ?
C1 C20 C21 K1 -48.3(5) . . . . ?
C1 C20 C21 K3 64.0(4) . . . . ?
C1 C20 C21 O2 5.1(7) . . . . ?
C1 C20 C21 C22 -177.5(4) . . . . ?
C1 C20 C25 C24 178.9(5) . . . . ?
C1A C2A C3A K5 -100.6(5) . . . . ?
C1A C2A C3A C4A -172.9(5) . . . . ?
C1A C2A C7A K5 106.3(4) . . . . ?
C1A C2A C7A C6A 173.1(5) . . . . ?
C1A C50 C51 K8 114.1(4) . . . . ?
C1A C50 C51 O5 -3.9(7) . . . . ?
C1A C50 C51 C52 175.1(5) . . . . ?
C1A C50 C55 K8 -106.2(4) . . . . ?
C1A C50 C55 C54 -179.2(5) . . . . ?
C1A C60 C61 K7 36.7(4) . . . . ?
C1A C60 C61 K8 -55.9(5) . . . . ?
C1A C60 C61 O6 -0.7(7) . . . . ?
C1A C60 C61 C62 177.2(4) . . . . ?
C1A C60 C65 C64 -177.8(5) . . . . ?
C2 C1 C10 K1 -176.9(3) . . . . ?
C2 C1 C10 C11 82.3(6) . . . . ?
C2 C1 C10 C15 -91.1(6) . . . . ?
C2 C1 C20 K3 -106.6(4) . . . . ?
C2 C1 C20 C21 -161.6(5) . . . . ?
C2 C1 C20 C25 19.8(7) . . . . ?
C2 C3 C4 K4 64.5(5) . . . . ?
C2 C3 C4 C5 0.2(9) . . . . ?
C2A C1A C50 K8 -170.7(3) . . . . ?
C2A C1A C50 C51 90.6(6) . . . . ?
C2A C1A C50 C55 -89.3(6) . . . . ?
C2A C1A C60 C61 -158.8(5) . . . . ?
C2A C1A C60 C65 20.7(7) . . . . ?
C2A C3A C4A K5 73.1(5) . . . . ?
C2A C3A C4A C5A 1.0(9) . . . . ?
C3A C2A C7A K5 -68.9(5) . . . . ?
C3A C2A C7A C6A -2.1(8) . . . . ?
C3A C4A C5A K5 68.1(5) . . . . ?
C3A C4A C5A C6A -3.9(8) . . . . ?
C3A C4A C5A C8A 176.6(5) . . . . ?
C3 C2 C7 K4 -72.2(5) . . . . ?
C3 C2 C7 C6 -0.8(8) . . . . ?
C3 C4 C5 K4 63.2(5) . . . . ?
C3 C4 C5 C6 -4.2(8) . . . . ?
C3 C4 C5 C8 178.4(5) . . . . ?
C4 C5 C6 K4 68.8(4) . . . . ?
C4 C5 C6 C7 5.8(8) . . . . ?
C4 C5 C8 K6 -101.1(6) . . . . ?
C4 C5 C8 C30 87.0(6) . . . . ?
C4 C5 C8 C40 -40.0(6) . . . . ?
C4A C5A C6A K5 66.7(4) . . . . ?
C4A C5A C6A C7A 4.0(9) . . . . ?
C4A C5A C8A K2 -105.9(6) . . . . ?
C4A C5A C8A C70 96.2(6) . . . . ?
C4A C5A C8A C80 -32.1(7) . . . . ?
C5A C6A C7A K5 61.7(5) . . . . ?
C5A C6A C7A C2A -1.0(9) . . . . ?
C5A C8A C70 C71 163.1(5) . . . . ?
C5A C8A C70 C75 -17.9(7) . . . . ?
C5A C8A C80 K2 -139.6(4) . . . . ?
C5A C8A C80 C81 -74.9(6) . . . . ?
C5A C8A C80 C85 103.2(6) . . . . ?
C5 C6 C7 K4 66.0(5) . . . . ?
C5 C6 C7 C2 -3.4(9) . . . . ?
C5 C8 C30 C31 173.8(5) . . . . ?
C5 C8 C30 C35 -5.6(7) . . . . ?
C5 C8 C40 K6 -142.5(3) . . . . ?
C5 C8 C40 C41 -67.2(5) . . . . ?
C5 C8 C40 C45 109.7(5) . . . . ?
C6A C5A C8A K2 74.7(8) . . . . ?
C6A C5A C8A C70 -83.2(6) . . . . ?
C6A C5A C8A C80 148.5(5) . . . . ?
C6 C5 C8 K6 81.8(7) . . . . ?
C6 C5 C8 C30 -90.2(6) . . . . ?
C6 C5 C8 C40 142.8(5) . . . . ?
C7 C2 C3 K4 69.9(4) . . . . ?
C7 C2 C3 C4 2.4(8) . . . . ?
C7A C2A C3A K5 74.4(5) . . . . ?
C7A C2A C3A C4A 2.1(8) . . . . ?
C8A C5A C6A K5 -113.8(5) . . . . ?
C8A C5A C6A C7A -176.6(5) . . . . ?
C8A C70 C71 K3 -73.7(5) . . . . ?
C8A C70 C71 O7 -9.5(8) . . . . ?
C8A C70 C71 C72 171.6(5) . . . . ?
C8A C70 C75 C74 -176.6(5) . . . . ?
C8A C80 C81 K2 -77.6(4) . . . . ?
C8A C80 C81 O8 -3.1(7) . . . . ?
C8A C80 C81 C82 179.5(5) . . . . ?
C8A C80 C85 C84 -177.7(6) . . . . ?
C8 C5 C6 K4 -114.0(5) . . . . ?
C8 C5 C6 C7 -177.0(5) . . . . ?
C8 C30 C31 K7 -68.5(5) . . . . ?
C8 C30 C31 O3 -5.9(7) . . . . ?
C8 C30 C31 C32 172.5(5) . . . . ?
C8 C30 C35 C34 -178.6(5) . . . . ?
C8 C40 C41 K4 44.9(5) . . . . ?
C8 C40 C41 K6 -86.4(4) . . . . ?
C8 C40 C41 O4 -8.4(7) . . . . ?
C8 C40 C41 C42 173.9(4) . . . . ?
C8 C40 C45 K6 102.6(5) . . . . ?
C8 C40 C45 C44 -175.3(5) . . . . ?
C10 C1 C2 K4 -65.0(5) . . . . ?
C10 C1 C2 C3 24.9(7) . . . . ?
C10 C1 C2 C7 -150.1(5) . . . . ?
C10 C1 C20 K3 126.7(4) . . . . ?
C10 C1 C20 C21 71.6(6) . . . . ?
C10 C1 C20 C25 -107.0(6) . . . . ?
C10 C11 C12 K1 -58.2(4) . . . . ?
C10 C11 C12 C13 4.6(8) . . . . ?
C10 C11 C12 C120 -177.3(6) . . . . ?
C11 C10 C15 K1 79.9(5) . . . . ?
C11 C10 C15 C14 1.7(9) . . . . ?
C11 C12 C13 K1 -61.2(5) . . . . ?
C11 C12 C13 C14 -0.8(10) . . . . ?
C11 C12 C120 C121 179.2(7) . . . . ?
C11 C12 C120 C122 -62.6(9) . . . . ?
C11 C12 C120 C123 58.8(8) . . . . ?
C12 C13 C14 K1 -64.6(6) . . . . ?
C12 C13 C14 C15 -2.6(10) . . . . ?
C12 C13 C14 C140 177.3(7) . . . . ?
C13 C12 C120 C121 -2.7(10) . . . . ?
C13 C12 C120 C122 115.5(7) . . . . ?
C13 C12 C120 C123 -123.1(7) . . . . ?
C13 C14 C15 K1 -71.4(6) . . . . ?
C13 C14 C15 C10 2.2(9) . . . . ?
C15 C10 C11 K1 -72.6(5) . . . . ?
C15 C10 C11 K4 129.3(5) . . . . ?
C15 C10 C11 O1 174.5(5) . . . . ?
C15 C10 C11 C12 -5.0(8) . . . . ?
C20 C1 C2 K4 166.1(3) . . . . ?
C20 C1 C2 C3 -104.0(6) . . . . ?
C20 C1 C2 C7 81.0(6) . . . . ?
C20 C1 C10 K1 -47.7(5) . . . . ?
C20 C1 C10 C11 -148.6(5) . . . . ?
C20 C1 C10 C15 38.1(7) . . . . ?
C20 C21 C22 C23 -1.1(8) . . . . ?
C20 C21 C22 C220 -179.8(5) . . . . ?
C21 C20 C25 C24 0.4(8) . . . . ?
C21 C22 C23 C24 -0.3(9) . . . . ?
C21 C22 C220 C0AA -172.5(5) . . . . ?
C21 C22 C220 C221 -51.1(7) . . . . ?
C21 C22 C220 C222 68.0(7) . . . . ?
C22 C23 C24 C25 1.7(9) . . . . ?
C22 C23 C24 C240 -177.3(6) . . . . ?
C22 C220 C221 K1 19.2(7) . . . . ?
C23 C22 C220 C0AA 8.8(8) . . . . ?
C23 C22 C220 C221 130.2(6) . . . . ?
C23 C22 C220 C222 -110.8(7) . . . . ?
C23 C24 C25 C20 -1.8(8) . . . . ?
C25 C20 C21 K1 130.3(5) . . . . ?
C25 C20 C21 K3 -117.4(5) . . . . ?
C25 C20 C21 O2 -176.3(5) . . . . ?
C25 C20 C21 C22 1.1(8) . . . . ?
C30 C8 C40 K6 92.1(4) . . . . ?
C30 C8 C40 C41 167.4(4) . . . . ?
C30 C8 C40 C45 -15.7(7) . . . . ?
C30 C31 C32 C33 9.8(8) . . . . ?
C30 C31 C32 C320 -170.0(6) . . . . ?
C31 C30 C35 C34 2.1(8) . . . . ?
C31 C32 C33 C34 -5.6(9) . . . . ?
C31 C32 C320 C321 -62.8(9) . . . . ?
C31 C32 C320 C322 56.8(8) . . . . ?
C31 C32 C320 C323 177.6(6) . . . . ?
C32 C33 C34 C35 -0.5(9) . . . . ?
C32 C33 C34 C340 176.8(6) . . . . ?
C32 C320 C321 K7 16.2(8) . . . . ?
C33 C32 C320 C321 117.4(7) . . . . ?
C33 C32 C320 C322 -123.0(7) . . . . ?
C33 C32 C320 C323 -2.2(10) . . . . ?
C33 C34 C35 C30 2.3(9) . . . . ?
C35 C30 C31 K7 110.8(5) . . . . ?
C35 C30 C31 O3 173.4(5) . . . . ?
C35 C30 C31 C32 -8.2(8) . . . . ?
C40 C8 C30 C31 -63.6(6) . . . . ?
C40 C8 C30 C35 117.1(6) . . . . ?
C40 C41 C42 C43 1.7(7) . . . . ?
C40 C41 C42 C420 -178.0(5) . . . . ?
C41 C40 C45 K6 -80.5(4) . . . . ?
C41 C40 C45 C44 1.6(8) . . . . ?
C41 C42 C43 C44 0.9(9) . . . . ?
C41 C42 C420 C421 -66.4(7) . . . . ?
C41 C42 C420 C422 173.2(5) . . . . ?
C41 C42 C420 C423 54.7(7) . . . . ?
C42 C43 C44 C45 -2.4(9) . . . . ?
C42 C43 C44 C440 178.7(6) . . . . ?
C42 C420 C423 K4 -28.4(7) . . . . ?
C43 C42 C420 C421 113.9(6) . . . . ?
C43 C42 C420 C422 -6.5(8) . . . . ?
C43 C42 C420 C423 -125.0(6) . . . . ?
C43 C44 C45 K6 56.5(6) . . . . ?
C43 C44 C45 C40 1.1(9) . . . . ?
C45 C40 C41 K4 -132.0(4) . . . . ?
C45 C40 C41 K6 96.7(5) . . . . ?
C45 C40 C41 O4 174.7(5) . . . . ?
C45 C40 C41 C42 -3.0(7) . . . . ?
C50 C1A C2A K5 -53.5(5) . . . . ?
C50 C1A C2A C3A 29.0(7) . . . . ?
C50 C1A C2A C7A -145.9(5) . . . . ?
C50 C1A C60 C61 68.5(6) . . . . ?
C50 C1A C60 C65 -112.0(6) . . . . ?
C50 C51 C52 K8 -57.5(4) . . . . ?
C50 C51 C52 C53 4.5(7) . . . . ?
C50 C51 C52 C520 -175.3(5) . . . . ?
C51 C50 C55 K8 73.9(5) . . . . ?
C51 C50 C55 C54 0.9(8) . . . . ?
C51 C52 C53 K8 -66.4(5) . . . . ?
C51 C52 C53 C54 0.0(8) . . . . ?
C51 C52 C520 C521 -179.8(5) . . . . ?
C51 C52 C520 C522 -62.4(7) . . . . ?
C51 C52 C520 C523 60.6(7) . . . . ?
C52 C53 C54 K8 -71.5(5) . . . . ?
C52 C53 C54 C55 -4.1(9) . . . . ?
C52 C53 C54 C540 177.9(5) . . . . ?
C52 C520 C522 K6 89.6(4) . . . . ?
C52 C520 C523 K6 -89.0(4) . . . . ?
C53 C52 C520 C521 0.4(8) . . . . ?
C53 C52 C520 C522 117.8(6) . . . . ?
C53 C52 C520 C523 -119.2(6) . . . . ?
C53 C54 C55 K8 -71.1(5) . . . . ?
C53 C54 C55 C50 3.6(8) . . . . ?
C55 C50 C51 K8 -66.0(4) . . . . ?
C55 C50 C51 O5 176.0(5) . . . . ?
C55 C50 C51 C52 -5.0(7) . . . . ?
C60 C1A C2A K5 173.2(3) . . . . ?
C60 C1A C2A C3A -104.3(6) . . . . ?
C60 C1A C2A C7A 80.8(6) . . . . ?
C60 C1A C50 K8 -36.7(5) . . . . ?
C60 C1A C50 C51 -135.5(5) . . . . ?
C60 C1A C50 C55 44.7(7) . . . . ?
C60 C61 C62 C63 2.0(7) . . . . ?
C60 C61 C62 C620 -176.8(5) . . . . ?
C61 C60 C65 C64 1.6(9) . . . . ?
C61 C62 C63 C64 -1.1(9) . . . . ?
C61 C62 C620 C621 63.2(7) . . . . ?
C61 C62 C620 C622 -56.8(7) . . . . ?
C61 C62 C620 C623 -176.5(5) . . . . ?
C62 C63 C64 C65 0.4(9) . . . . ?
C62 C63 C64 C640 179.3(6) . . . . ?
C62 C620 C622 K8 22.3(6) . . . . ?
C63 C62 C620 C621 -115.6(6) . . . . ?
C63 C62 C620 C622 124.5(6) . . . . ?
C63 C62 C620 C623 4.7(8) . . . . ?
C63 C64 C65 C60 -0.6(9) . . . . ?
C65 C60 C61 K7 -142.8(5) . . . . ?
C65 C60 C61 K8 124.7(5) . . . . ?
C65 C60 C61 O6 179.8(5) . . . . ?
C65 C60 C61 C62 -2.2(7) . . . . ?
C70 C8A C80 K2 93.1(4) . . . . ?
C70 C8A C80 C81 157.8(5) . . . . ?
C70 C8A C80 C85 -24.1(7) . . . . ?
C70 C71 C72 C73 7.4(8) . . . . ?
C70 C71 C72 C720 -169.6(5) . . . . ?
C71 C70 C75 C74 2.4(9) . . . . ?
C71 C72 C73 C74 -2.5(9) . . . . ?
C71 C72 C720 C721 55.7(7) . . . . ?
C71 C72 C720 C722 173.7(6) . . . . ?
C71 C72 C720 C723 -65.1(7) . . . . ?
C72 C73 C74 C75 -2.8(10) . . . . ?
C72 C73 C74 C740 176.4(6) . . . . ?
C72 C720 C723 K3 16.5(6) . . . . ?
C73 C72 C720 C721 -121.3(6) . . . . ?
C73 C72 C720 C722 -3.3(8) . . . . ?
C73 C72 C720 C723 117.9(6) . . . . ?
C73 C74 C75 C70 2.8(9) . . . . ?
C75 C70 C71 K3 107.2(5) . . . . ?
C75 C70 C71 O7 171.5(5) . . . . ?
C75 C70 C71 C72 -7.4(8) . . . . ?
C80 C8A C70 C71 -70.6(6) . . . . ?
C80 C8A C70 C75 108.5(6) . . . . ?
C80 C81 C82 C83 -1.4(8) . . . . ?
C80 C81 C82 C820 178.3(5) . . . . ?
C81 C80 C85 C84 0.4(9) . . . . ?
C81 C82 C83 C84 -0.2(10) . . . . ?
C81 C82 C820 C821 -62.2(8) . . . . ?
C81 C82 C820 C822 56.5(8) . . . . ?
C81 C82 C820 C823 176.8(6) . . . . ?
C82 C83 C84 C85 1.9(10) . . . . ?
C82 C83 C84 C840 -179.5(7) . . . . ?
C83 C82 C820 C821 117.6(7) . . . . ?
C83 C82 C820 C822 -123.7(6) . . . . ?
C83 C82 C820 C823 -3.5(9) . . . . ?
C83 C84 C85 C80 -1.9(10) . . . . ?
C85 C80 C81 K2 104.3(5) . . . . ?
C85 C80 C81 O8 178.8(5) . . . . ?
C85 C80 C81 C82 1.4(8) . . . . ?
C120 C12 C13 K1 120.6(6) . . . . ?
C120 C12 C13 C14 -179.0(7) . . . . ?
C140 C14 C15 K1 108.7(6) . . . . ?
C140 C14 C15 C10 -177.8(6) . . . . ?
C220 C22 C23 C24 178.4(5) . . . . ?
C222 C220 C221 K1 -100.3(5) . . . . ?
C240 C24 C25 C20 177.3(6) . . . . ?
C320 C32 C33 C34 174.2(6) . . . . ?
C322 C320 C321 K7 -102.9(6) . . . . ?
C323 C320 C321 K7 139.3(5) . . . . ?
C340 C34 C35 C30 -175.0(6) . . . . ?
C420 C42 C43 C44 -179.3(6) . . . . ?
C421 C420 C423 K4 93.4(5) . . . . ?
C422 C420 C423 K4 -150.6(4) . . . . ?
C440 C44 C45 K6 -124.6(6) . . . . ?
C440 C44 C45 C40 -180.0(6) . . . . ?
C520 C52 C53 K8 113.4(5) . . . . ?
C520 C52 C53 C54 179.8(5) . . . . ?
C521 C520 C522 K6 -148.9(4) . . . . ?
C521 C520 C523 K6 148.4(4) . . . . ?
C522 C520 C523 K6 32.6(5) . . . . ?
C523 C520 C522 K6 -32.1(5) . . . . ?
C540 C54 C55 K8 106.9(5) . . . . ?
C540 C54 C55 C50 -178.3(5) . . . . ?
C620 C62 C63 C64 177.6(6) . . . . ?
C621 C620 C622 K8 -98.0(5) . . . . ?
C623 C620 C622 K8 145.5(4) . . . . ?
C640 C64 C65 C60 -179.6(6) . . . . ?
C720 C72 C73 C74 174.5(6) . . . . ?
C721 C720 C723 K3 -103.5(5) . . . . ?
C722 C720 C723 K3 139.9(4) . . . . ?
C740 C74 C75 C70 -176.3(6) . . . . ?
C820 C82 C83 C84 -179.9(6) . . . . ?
C840 C84 C85 C80 179.5(7) . . . . ?
C900 O9 C903 C902 -11.9(18) . . . . ?
C900 C901 C902 C903 -16(2) . . . . ?
C901 C902 C903 O9 18(2) . . . . ?
C903 O9 C900 K1 174.2(13) . . . . ?
C903 O9 C900 C901 1(2) . . . . ?
C904 O10 C907 C906 49(2) . . . . ?
C904 C905 C906 C907 5(2) . . . . ?
C905 C906 C907 O10 -29(2) . . . . ?
C907 O10 C904 K1 176.2(15) . . . . ?
C907 O10 C904 C905 -43.6(17) . . . . ?
C908 O11 C911 C910 24.0(10) . . . . ?
C908 C909 C910 C911 -0.3(18) . . . . ?
C909 C910 C911 O11 -14.3(13) . . . . ?
C911 O11 C908 C909 -24.4(14) . . . . ?
C912 O19 C915 C914 28.4(10) . . . . ?
C912 C913 C914 C915 -3.6(11) . . . . ?
C913 C914 C915 O19 -15.0(11) . . . . ?
C915 O19 C912 C913 -30.6(9) . . . . ?
C916 O16 C919 C918 41.8(14) . . . . ?
C916 C917 C918 C919 16.4(17) . . . . ?
C917 C918 C919 O16 -34.8(15) . . . . ?
C919 O16 C916 C917 -30.6(14) . . . . ?
C920 O15 C923 C922 -19.7(11) . . . . ?
C920 C921 C922 C923 15.7(13) . . . . ?
C921 C922 C923 O15 1.9(14) . . . . ?
C923 O15 C920 C921 30.3(9) . . . . ?
C928 O17 C931 C930 21.9(19) . . . . ?
C928 C929 C930 C931 -0.6(18) . . . . ?
C929 C930 C931 O17 -13(2) . . . . ?
C931 O17 C928 C929 -21.6(13) . . . . ?
C932 O12 C935 C934 -34.3(9) . . . . ?
C932 C933 C934 C935 0.4(11) . . . . ?
C933 C934 C935 O12 20.4(11) . . . . ?
C935 O12 C932 C933 35.1(8) . . . . ?
C936 O13 C939 C938 28.2(12) . . . . ?
C936 C937 C938 C939 20.2(15) . . . . ?
C937 C938 C939 O13 -29.3(12) . . . . ?
C939 O13 C936 C937 -15.8(15) . . . . ?
C940 O14 C943 C942 -25.5(11) . . . . ?
C940 C941 C942 C943 -1.6(17) . . . . ?
C941 C942 C943 O14 17.3(16) . . . . ?
C943 O14 C940 C941 26.8(11) . . . . ?
C944 O18 C947 C946 7.8(14) . . . . ?
C944 C945 C946 C947 -3.7(19) . . . . ?
C945 C946 C947 O18 -2.4(18) . . . . ?
C947 O18 C944 K6 146.1(8) . . . . ?
C947 O18 C944 C945 -10.3(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.094 0.288 0.499 391.7 42.4 THF
2 0.094 0.212 0.999 391.7 42.3 THF
3 -0.094 0.788 0.001 391.7 42.4 THF
4 -0.094 0.712 0.501 391.7 42.3 THF
5 0.167 0.051 0.254 8.8 0.0 ?
6 0.167 0.449 0.754 8.8 0.0 ?
7 0.399 0.666 0.458 52.5 0.0 ?
8 0.399 0.834 -0.042 52.5 0.0 ?
9 0.601 0.166 0.042 52.5 0.0 ?
10 0.601 0.334 0.542 52.5 0.0 ?
11 0.833 0.551 0.246 8.8 0.0 ?
12 0.833 0.949 0.746 8.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

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
2 26 25 0.2923 2.1095 25.9810 24.9502 0.1376 -0.7553 0.6170
-2 -26 -25 0.2923 -2.1095 -25.9810 -24.9502 -0.1376 0.7553 -0.6170
5 28 -25 0.2532 4.8526 27.9878 -24.9734 0.1353 -0.6424 -0.7684
-5 -28 25 0.2532 -4.8526 -27.9878 24.9734 -0.1353 0.6424 0.7684
30 -14 0 0.0889 30.0171 -14.0026 -0.1804 -1.0013 0.0214 0.0843
-30 14 0 0.0889 -30.0171 14.0026 0.1804 1.0013 -0.0214 -0.0843
-2 6 36 0.2632 -1.8205 5.9910 35.9465 0.0628 -0.2652 0.9754
2 -6 -36 0.2632 1.8205 -5.9910 -35.9465 -0.0628 0.2652 -0.9754

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_THETM01_p16039_monoclinic   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The  overall low crystal quality led to a two-theta maximum 
of 48.2 degree. 
;
_vrf_PLAT023_p16039_monoclinic   
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6].. 24.11 Degree
RESPONSE: The  overall low crystal quality led to a two-theta maximum 
of 48.2 degree. 
;
_vrf_PLAT220_p16039_monoclinic   
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 7.0 Ratio
RESPONSE: The residue is close to a K ion which is due to thermal vibration.
It was not possible to resolve the residue.
;
_vrf_PLAT234_p16039_monoclinic   
;
PROBLEM: Large Hirshfeld Difference C901 --C902 . 0.28 Ang.
RESPONSE: RIGU restraints were applied to atoms in the disordered
THF molecules. Several of the atoms were still not ideally shaped, 
however, this does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT241_p16039_monoclinic   
;
PROBLEM: High ??MainMol?? Ueq as Compared to Neighbors of C907 Check
RESPONSE: RIGU restraints were applied to atoms in the disordered
THF molecules. Several of the atoms were still not ideally shaped, 
however, this does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT340_p16039_monoclinic   
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01082 Ang.
RESPONSE: Crystals diffracted extremely weakly. 
;
_vrf_PLAT910_p16039_monoclinic   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 43 Note
RESPONSE: This is most likely a low angle reflection which is outside
of the limits due to beamstop.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p16195
_database_code_depnum_ccdc_archive 'CCDC 1919082'
loop_
_audit_author_name
_audit_author_address
'Kai Wang' 'Georgia Institute of Technology'
_audit_update_record             
;
2019-07-18 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_audit_creation_date             2019-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H63 Cl N4 O2 Pr, 2(C5 H5 N)'
_chemical_formula_sum            'C62 H73 Cl N6 O2 Pr'
_chemical_formula_weight         1110.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C70 H70 O4 Pr2 Cl2 N8'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8885(3)
_cell_length_b                   14.0584(2)
_cell_length_c                   20.1573(3)
_cell_angle_alpha                76.5680(10)
_cell_angle_beta                 80.439(2)
_cell_angle_gamma                62.616(2)
_cell_volume                     3391.09(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16893
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.4960
_cell_measurement_theta_min      3.3740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1158
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.104
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            83658
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.286
_diffrn_reflns_theta_min         2.934
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  22.00   1.00   22.50    --  -18.68 -99.00 -60.00   47
  2  ω    -25.00  22.00   1.00   22.50    --  -18.68 -99.00 150.00   47
  3  ω     34.00  95.00   1.00   22.50    --   20.40 179.00 -30.00   61
  4  ω     34.00  95.00   1.00   22.50    --   20.40 179.00  30.00   61
  5  ω    -48.00  39.00   1.00   22.50    --   20.40 -57.00   0.00   87
  6  ω    -48.00  39.00   1.00   22.50    --   20.40 -57.00  60.00   87
  7  ω     32.00  95.00   1.00   22.50    --   20.40-179.00 150.00   63
  8  ω    -48.00  39.00   1.00   22.50    --   20.40 -57.00  30.00   87
  9  ω     -2.00  91.00   1.00   22.50    --   20.40  38.00-180.00   93
 10  ω    -87.00   0.00   1.00   22.50    --  -18.68 -57.00-120.00   87
 11  ω    -37.00  50.00   1.00   22.50    --  -18.68  57.00 150.00   87
 12  ω      2.00  27.00   1.00   22.50    --   20.40  57.00  30.00   25
 13  ω      1.00  80.00   1.00   22.50    --   20.40-132.00-151.00   79
 14  ω    -25.00  61.00   1.00   22.50    --   20.40 -99.00 -90.00   86
 15  ω      2.00  89.00   1.00   22.50    --   20.40  57.00  60.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0242998000
_diffrn_orient_matrix_UB_12      0.0553992000
_diffrn_orient_matrix_UB_13      -0.0161193000
_diffrn_orient_matrix_UB_21      0.0174977000
_diffrn_orient_matrix_UB_22      -0.0159478000
_diffrn_orient_matrix_UB_23      -0.0324769000
_diffrn_orient_matrix_UB_31      -0.0492655000
_diffrn_orient_matrix_UB_32      -0.0033032000
_diffrn_orient_matrix_UB_33      -0.0006732000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14510
_reflns_number_total             18379
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_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)'
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         18379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+1.5959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1129
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C13(H13), C15(H15), C23(H23), C25(H25), 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)
2.c Idealised Me refined as rotating group:
 C121(H12a,H12b,H12c), C122(H12d,H12e,H12f), C123(H12g,H12h,H12i), C141(H14a,
 H14b,H14c), C142(H14d,H14e,H14f), C143(H14g,H14h,H14i), C221(H22a,H22b,H22c),
 C222(H22d,H22e,H22f), C223(H22g,H22h,H22i), C241(H24a,H24b,H24c), C242(H24d,
 H24e,H24f), C243(H24g,H24h,H24i)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pr1 Pr 0.45826(2) 0.55249(2) 0.29192(2) 0.02229(5) Uani 1 1 d . . . . .
Cl1 Cl 0.58733(6) 0.43610(6) 0.40042(4) 0.03577(17) Uani 1 1 d . . . . .
O1 O 0.44812(15) 0.40972(15) 0.27056(9) 0.0245(4) Uani 1 1 d . . . . .
O2 O 0.31838(14) 0.66344(15) 0.22406(9) 0.0237(4) Uani 1 1 d . . . . .
N1 N 0.5268(2) 0.6927(2) 0.20871(16) 0.0447(7) Uani 1 1 d . . . . .
N2 N 0.4216(2) 0.7150(2) 0.36180(13) 0.0327(6) Uani 1 1 d . . . . .
N3 N 0.30016(19) 0.5528(2) 0.38645(12) 0.0291(5) Uani 1 1 d . . . . .
N4 N 0.6589(2) 0.4505(2) 0.22987(14) 0.0376(6) Uani 1 1 d . . . . .
C1 C 0.3819(2) 0.5072(2) 0.13607(12) 0.0197(5) Uani 1 1 d . . . . .
H1 H 0.426434 0.519870 0.162799 0.024 Uiso 1 1 calc R . . . .
C2 C 0.43932(19) 0.5026(2) 0.06427(13) 0.0185(5) Uani 1 1 d . . . . .
C3 C 0.4196(2) 0.5966(2) 0.01591(14) 0.0235(5) Uani 1 1 d . . . . .
H3 H 0.365267 0.662785 0.025761 0.028 Uiso 1 1 calc R . . . .
C4 C 0.5211(2) 0.4058(2) 0.04649(13) 0.0237(5) Uani 1 1 d . . . . .
H4 H 0.536212 0.341028 0.077409 0.028 Uiso 1 1 calc R . . . .
C10 C 0.3808(2) 0.3999(2) 0.17270(13) 0.0196(5) Uani 1 1 d . . . . .
C11 C 0.4164(2) 0.3557(2) 0.23940(13) 0.0212(5) Uani 1 1 d . . . . .
C12 C 0.4182(2) 0.2536(2) 0.27185(14) 0.0270(6) Uani 1 1 d . . . . .
C13 C 0.3777(2) 0.2054(2) 0.23762(15) 0.0299(6) Uani 1 1 d . . . . .
H13 H 0.376713 0.139751 0.259423 0.036 Uiso 1 1 calc R . . . .
C14 C 0.3385(2) 0.2498(2) 0.17274(14) 0.0264(6) Uani 1 1 d . . . . .
C15 C 0.3432(2) 0.3466(2) 0.14089(13) 0.0230(5) Uani 1 1 d . . . . .
H15 H 0.320441 0.376847 0.096799 0.028 Uiso 1 1 calc R . . . .
C21 C 0.2451(2) 0.6788(2) 0.18212(13) 0.0202(5) Uani 1 1 d . . . . .
C22 C 0.1416(2) 0.7723(2) 0.17818(15) 0.0271(6) Uani 1 1 d . . . . .
C23 C 0.0667(2) 0.7781(2) 0.13741(15) 0.0295(6) Uani 1 1 d . . . . .
H23 H -0.001161 0.837832 0.136113 0.035 Uiso 1 1 calc R . . . .
C24 C 0.0870(2) 0.7002(2) 0.09843(14) 0.0272(6) Uani 1 1 d . . . . .
C25 C 0.1904(2) 0.6155(2) 0.09865(13) 0.0231(5) Uani 1 1 d . . . . .
H25 H 0.208238 0.564496 0.070919 0.028 Uiso 1 1 calc R . . . .
C26 C 0.2696(2) 0.6035(2) 0.13906(13) 0.0196(5) Uani 1 1 d . . . . .
C120 C 0.4631(3) 0.1982(3) 0.34233(16) 0.0375(7) Uani 1 1 d . . . . .
C121 C 0.4600(4) 0.0880(3) 0.3661(2) 0.0654(13) Uani 1 1 d . . . . .
H12A H 0.386120 0.098433 0.370175 0.098 Uiso 1 1 calc GR . . . .
H12B H 0.490574 0.055019 0.409762 0.098 Uiso 1 1 calc GR . . . .
H12C H 0.501486 0.041528 0.333437 0.098 Uiso 1 1 calc GR . . . .
C122 C 0.3960(3) 0.2687(3) 0.39589(17) 0.0477(9) Uani 1 1 d . . . . .
H12D H 0.406659 0.333369 0.387013 0.072 Uiso 1 1 calc GR . . . .
H12E H 0.418599 0.228592 0.440536 0.072 Uiso 1 1 calc GR . . . .
H12F H 0.320417 0.288317 0.393808 0.072 Uiso 1 1 calc GR . . . .
C123 C 0.5815(3) 0.1797(3) 0.33940(19) 0.0477(9) Uani 1 1 d . . . . .
H12G H 0.624363 0.134102 0.306429 0.072 Uiso 1 1 calc GR . . . .
H12H H 0.609568 0.144860 0.383571 0.072 Uiso 1 1 calc GR . . . .
H12I H 0.584649 0.248382 0.326351 0.072 Uiso 1 1 calc GR . . . .
C140 C 0.2899(2) 0.1951(3) 0.13957(16) 0.0322(7) Uani 1 1 d . . . . .
C141 C 0.3645(3) 0.0760(3) 0.1425(3) 0.0732(15) Uani 1 1 d . . . . .
H14A H 0.433955 0.067345 0.120112 0.110 Uiso 1 1 calc GR . . . .
H14B H 0.333773 0.044331 0.119880 0.110 Uiso 1 1 calc GR . . . .
H14C H 0.373469 0.040187 0.189356 0.110 Uiso 1 1 calc GR . . . .
C142 C 0.1816(3) 0.2070(4) 0.1773(2) 0.0601(12) Uani 1 1 d . . . . .
H14D H 0.192456 0.174537 0.224549 0.090 Uiso 1 1 calc GR . . . .
H14E H 0.152200 0.171105 0.157331 0.090 Uiso 1 1 calc GR . . . .
H14F H 0.131975 0.282796 0.173705 0.090 Uiso 1 1 calc GR . . . .
C143 C 0.2710(5) 0.2450(5) 0.0649(2) 0.0873(18) Uani 1 1 d . . . . .
H14G H 0.221882 0.320968 0.061007 0.131 Uiso 1 1 calc GR . . . .
H14H H 0.240198 0.208924 0.046276 0.131 Uiso 1 1 calc GR . . . .
H14I H 0.338923 0.236554 0.040151 0.131 Uiso 1 1 calc GR . . . .
C220 C 0.1149(2) 0.8653(3) 0.21580(17) 0.0363(7) Uani 1 1 d . . . . .
C221 C 0.0016(3) 0.9593(3) 0.2013(2) 0.0617(12) Uani 1 1 d . . . . .
H22A H -0.002090 0.986182 0.153026 0.093 Uiso 1 1 calc GR . . . .
H22B H -0.011065 1.016833 0.224522 0.093 Uiso 1 1 calc GR . . . .
H22C H -0.052665 0.933429 0.217428 0.093 Uiso 1 1 calc GR . . . .
C222 C 0.1956(3) 0.9135(3) 0.18933(18) 0.0434(8) Uani 1 1 d . . . . .
H22D H 0.268397 0.856288 0.191937 0.065 Uiso 1 1 calc GR . . . .
H22E H 0.185836 0.965149 0.216738 0.065 Uiso 1 1 calc GR . . . .
H22F H 0.183354 0.949360 0.142671 0.065 Uiso 1 1 calc GR . . . .
C223 C 0.1177(3) 0.8261(3) 0.29315(18) 0.0453(8) Uani 1 1 d . . . . .
H22G H 0.063718 0.799839 0.309016 0.068 Uiso 1 1 calc GR . . . .
H22H H 0.102875 0.885504 0.315259 0.068 Uiso 1 1 calc GR . . . .
H22I H 0.188276 0.768497 0.303747 0.068 Uiso 1 1 calc GR . . . .
C240 C -0.0012(2) 0.7107(3) 0.05615(17) 0.0360(7) Uani 1 1 d . . . . .
C241 C -0.1115(3) 0.7475(4) 0.0970(2) 0.0573(11) Uani 1 1 d . . . . .
H24A H -0.106357 0.695676 0.138416 0.086 Uiso 1 1 calc GR . . . .
H24B H -0.165189 0.752533 0.070229 0.086 Uiso 1 1 calc GR . . . .
H24C H -0.132099 0.817517 0.108154 0.086 Uiso 1 1 calc GR . . . .
C242 C -0.0105(3) 0.7970(3) -0.00824(18) 0.0517(10) Uani 1 1 d . . . . .
H24D H -0.031808 0.865887 0.004714 0.078 Uiso 1 1 calc GR . . . .
H24E H -0.064030 0.803232 -0.035718 0.078 Uiso 1 1 calc GR . . . .
H24F H 0.058527 0.775899 -0.034022 0.078 Uiso 1 1 calc GR . . . .
C243 C 0.0256(3) 0.6033(3) 0.0356(3) 0.0687(14) Uani 1 1 d . . . . .
H24G H 0.090017 0.583200 0.005144 0.103 Uiso 1 1 calc GR . . . .
H24H H -0.033872 0.611050 0.012954 0.103 Uiso 1 1 calc GR . . . .
H24I H 0.037678 0.547738 0.075646 0.103 Uiso 1 1 calc GR . . . .
C900 C 0.5010(3) 0.7245(3) 0.1441(2) 0.0512(9) Uani 1 1 d . . . . .
H900 H 0.457739 0.699154 0.130204 0.061 Uiso 1 1 calc R . . . .
C901 C 0.5341(3) 0.7924(4) 0.0966(2) 0.0662(13) Uani 1 1 d . . . . .
H901 H 0.513774 0.812305 0.051942 0.079 Uiso 1 1 calc R . . . .
C902 C 0.5974(4) 0.8303(4) 0.1161(3) 0.0718(15) Uani 1 1 d . . . . .
H902 H 0.620820 0.876899 0.085023 0.086 Uiso 1 1 calc R . . . .
C903 C 0.6254(3) 0.7987(4) 0.1813(3) 0.0731(15) Uani 1 1 d . . . . .
H903 H 0.668787 0.823337 0.195744 0.088 Uiso 1 1 calc R . . . .
C904 C 0.5895(3) 0.7294(4) 0.2269(2) 0.0606(11) Uani 1 1 d . . . . .
H904 H 0.609833 0.708005 0.271639 0.073 Uiso 1 1 calc R . . . .
C905 C 0.3616(3) 0.8179(3) 0.33310(19) 0.0449(8) Uani 1 1 d . . . . .
H905 H 0.343678 0.831812 0.288271 0.054 Uiso 1 1 calc R . . . .
C906 C 0.3251(3) 0.9046(3) 0.3667(2) 0.0560(10) Uani 1 1 d . . . . .
H906 H 0.282548 0.974979 0.345177 0.067 Uiso 1 1 calc R . . . .
C907 C 0.3523(3) 0.8852(3) 0.4319(2) 0.0535(10) Uani 1 1 d . . . . .
H907 H 0.329297 0.942417 0.455502 0.064 Uiso 1 1 calc R . . . .
C908 C 0.4134(3) 0.7813(3) 0.46225(18) 0.0498(9) Uani 1 1 d . . . . .
H908 H 0.432210 0.766192 0.506992 0.060 Uiso 1 1 calc R . . . .
C909 C 0.4471(3) 0.6986(3) 0.42563(16) 0.0384(7) Uani 1 1 d . . . . .
H909 H 0.489878 0.627820 0.446532 0.046 Uiso 1 1 calc R . . . .
C910 C 0.3053(2) 0.5414(3) 0.45349(15) 0.0337(7) Uani 1 1 d . . . . .
H910 H 0.366270 0.538961 0.468633 0.040 Uiso 1 1 calc R . . . .
C911 C 0.2250(3) 0.5330(3) 0.50168(17) 0.0488(9) Uani 1 1 d . . . . .
H911 H 0.231544 0.525336 0.548025 0.059 Uiso 1 1 calc R . . . .
C912 C 0.1356(3) 0.5362(4) 0.47931(18) 0.0544(11) Uani 1 1 d . . . . .
H912 H 0.080265 0.530382 0.510443 0.065 Uiso 1 1 calc R . . . .
C913 C 0.1282(3) 0.5483(3) 0.41029(18) 0.0481(9) Uani 1 1 d . . . . .
H913 H 0.067850 0.550908 0.394156 0.058 Uiso 1 1 calc R . . . .
C914 C 0.2115(2) 0.5563(3) 0.36574(16) 0.0355(7) Uani 1 1 d . . . . .
H914 H 0.206253 0.564423 0.319165 0.043 Uiso 1 1 calc R . . . .
C915 C 0.6686(3) 0.4133(5) 0.1746(2) 0.0791(17) Uani 1 1 d . . . . .
H915 H 0.608530 0.410453 0.162245 0.095 Uiso 1 1 calc R . . . .
C916 C 0.7636(4) 0.3779(6) 0.1333(3) 0.123(3) Uani 1 1 d . . . . .
H916 H 0.765757 0.356092 0.092731 0.147 Uiso 1 1 calc R . . . .
C917 C 0.8544(3) 0.3754(6) 0.1530(3) 0.105(2) Uani 1 1 d . . . . .
H917 H 0.920283 0.349542 0.127120 0.126 Uiso 1 1 calc R . . . .
C918 C 0.8457(3) 0.4113(5) 0.2108(2) 0.0816(17) Uani 1 1 d . . . . .
H918 H 0.905882 0.410899 0.225698 0.098 Uiso 1 1 calc R . . . .
C919 C 0.7471(3) 0.4489(4) 0.2480(2) 0.0576(11) Uani 1 1 d . . . . .
H919 H 0.742159 0.474337 0.287699 0.069 Uiso 1 1 calc R . . . .
N5 N -0.0912(3) 0.5013(3) 0.33984(16) 0.0529(8) Uani 1 1 d . . . . .
C920 C -0.0622(3) 0.5674(3) 0.29078(19) 0.0530(10) Uani 1 1 d . . . . .
H920 H -0.113415 0.639166 0.278889 0.064 Uiso 1 1 calc R . . . .
C921 C 0.0396(3) 0.5351(3) 0.25685(17) 0.0474(9) Uani 1 1 d . . . . .
H921 H 0.056499 0.583871 0.223142 0.057 Uiso 1 1 calc R . . . .
C922 C 0.1143(3) 0.4305(3) 0.27397(18) 0.0467(9) Uani 1 1 d . . . . .
H922 H 0.183723 0.406171 0.252190 0.056 Uiso 1 1 calc R . . . .
C923 C 0.0864(3) 0.3613(3) 0.3235(2) 0.0514(9) Uani 1 1 d . . . . .
H923 H 0.136178 0.289161 0.336073 0.062 Uiso 1 1 calc R . . . .
C924 C -0.0173(4) 0.4011(4) 0.35431(19) 0.0534(10) Uani 1 1 d . . . . .
H924 H -0.035906 0.353173 0.387713 0.064 Uiso 1 1 calc R . . . .
N6 N 0.7883(3) 0.1056(4) 0.0238(3) 0.0987(16) Uani 1 1 d . . . . .
C925 C 0.7062(4) 0.0775(4) 0.0140(3) 0.0824(15) Uani 1 1 d . . . . .
H925 H 0.698739 0.072198 -0.029808 0.099 Uiso 1 1 calc R . . . .
C926 C 0.6417(4) 0.0592(5) 0.0636(3) 0.0909(19) Uani 1 1 d . . . . .
H926 H 0.599835 0.026006 0.057908 0.109 Uiso 1 1 calc R . . . .
C927 C 0.6359(4) 0.0874(4) 0.1210(3) 0.0783(15) Uani 1 1 d . . . . .
H927 H 0.578911 0.089292 0.153153 0.094 Uiso 1 1 calc R . . . .
C928 C 0.7139(4) 0.1156(5) 0.1366(3) 0.0846(16) Uani 1 1 d . . . . .
H928 H 0.721868 0.116995 0.181188 0.101 Uiso 1 1 calc R . . . .
C929 C 0.7751(5) 0.1400(5) 0.0845(3) 0.0904(19) Uani 1 1 d . . . . .
H929 H 0.809612 0.181059 0.089008 0.108 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 Cl1 2.7595(7) . ?
Pr1 O1 2.2171(18) . ?
Pr1 O2 2.2765(18) . ?
Pr1 N1 2.695(3) . ?
Pr1 N2 2.765(3) . ?
Pr1 N3 2.657(2) . ?
Pr1 N4 2.718(2) . ?
O1 C11 1.337(3) . ?
O2 C21 1.340(3) . ?
N1 C900 1.328(5) . ?
N1 C904 1.329(5) . ?
N2 C905 1.336(4) . ?
N2 C909 1.332(4) . ?
N3 C910 1.333(4) . ?
N3 C914 1.341(4) . ?
N4 C915 1.299(5) . ?
N4 C919 1.325(4) . ?
C1 H1 0.9800 . ?
C1 C2 1.532(3) . ?
C1 C10 1.524(4) . ?
C1 C26 1.528(3) . ?
C2 C3 1.389(4) . ?
C2 C4 1.393(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(4) 2_665 ?
C4 H4 0.9300 . ?
C10 C11 1.410(4) . ?
C10 C15 1.393(4) . ?
C11 C12 1.423(4) . ?
C12 C13 1.397(4) . ?
C12 C120 1.532(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(4) . ?
C14 C15 1.389(4) . ?
C14 C140 1.536(4) . ?
C15 H15 0.9300 . ?
C21 C22 1.432(4) . ?
C21 C26 1.410(4) . ?
C22 C23 1.392(4) . ?
C22 C220 1.531(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.393(4) . ?
C24 C25 1.381(4) . ?
C24 C240 1.540(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.401(4) . ?
C120 C121 1.530(5) . ?
C120 C122 1.526(5) . ?
C120 C123 1.535(5) . ?
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 C141 1.503(5) . ?
C140 C142 1.521(5) . ?
C140 C143 1.516(5) . ?
C141 H14A 0.9600 . ?
C141 H14B 0.9600 . ?
C141 H14C 0.9600 . ?
C142 H14D 0.9600 . ?
C142 H14E 0.9600 . ?
C142 H14F 0.9600 . ?
C143 H14G 0.9600 . ?
C143 H14H 0.9600 . ?
C143 H14I 0.9600 . ?
C220 C221 1.538(5) . ?
C220 C222 1.527(5) . ?
C220 C223 1.529(5) . ?
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 C241 1.531(5) . ?
C240 C242 1.534(5) . ?
C240 C243 1.522(5) . ?
C241 H24A 0.9600 . ?
C241 H24B 0.9600 . ?
C241 H24C 0.9600 . ?
C242 H24D 0.9600 . ?
C242 H24E 0.9600 . ?
C242 H24F 0.9600 . ?
C243 H24G 0.9600 . ?
C243 H24H 0.9600 . ?
C243 H24I 0.9600 . ?
C900 H900 0.9300 . ?
C900 C901 1.368(5) . ?
C901 H901 0.9300 . ?
C901 C902 1.360(7) . ?
C902 H902 0.9300 . ?
C902 C903 1.349(7) . ?
C903 H903 0.9300 . ?
C903 C904 1.385(6) . ?
C904 H904 0.9300 . ?
C905 H905 0.9300 . ?
C905 C906 1.379(5) . ?
C906 H906 0.9300 . ?
C906 C907 1.360(6) . ?
C907 H907 0.9300 . ?
C907 C908 1.358(5) . ?
C908 H908 0.9300 . ?
C908 C909 1.378(5) . ?
C909 H909 0.9300 . ?
C910 H910 0.9300 . ?
C910 C911 1.382(4) . ?
C911 H911 0.9300 . ?
C911 C912 1.368(5) . ?
C912 H912 0.9300 . ?
C912 C913 1.377(5) . ?
C913 H913 0.9300 . ?
C913 C914 1.374(4) . ?
C914 H914 0.9300 . ?
C915 H915 0.9300 . ?
C915 C916 1.379(6) . ?
C916 H916 0.9300 . ?
C916 C917 1.368(6) . ?
C917 H917 0.9300 . ?
C917 C918 1.341(6) . ?
C918 H918 0.9300 . ?
C918 C919 1.376(5) . ?
C919 H919 0.9300 . ?
N5 C920 1.338(5) . ?
N5 C924 1.305(5) . ?
C920 H920 0.9300 . ?
C920 C921 1.380(5) . ?
C921 H921 0.9300 . ?
C921 C922 1.356(5) . ?
C922 H922 0.9300 . ?
C922 C923 1.363(5) . ?
C923 H923 0.9300 . ?
C923 C924 1.378(5) . ?
C924 H924 0.9300 . ?
N6 C925 1.420(7) . ?
N6 C929 1.373(7) . ?
C925 H925 0.9300 . ?
C925 C926 1.290(7) . ?
C926 H926 0.9300 . ?
C926 C927 1.288(7) . ?
C927 H927 0.9300 . ?
C927 C928 1.412(7) . ?
C928 H928 0.9300 . ?
C928 C929 1.321(7) . ?
C929 H929 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pr1 N2 78.24(6) . . ?
O1 Pr1 Cl1 94.64(5) . . ?
O1 Pr1 O2 89.12(7) . . ?
O1 Pr1 N1 129.71(8) . . ?
O1 Pr1 N2 157.86(7) . . ?
O1 Pr1 N3 82.88(7) . . ?
O1 Pr1 N4 79.46(8) . . ?
O2 Pr1 Cl1 165.38(5) . . ?
O2 Pr1 N1 75.55(8) . . ?
O2 Pr1 N2 93.05(7) . . ?
O2 Pr1 N3 83.73(7) . . ?
O2 Pr1 N4 117.81(7) . . ?
N1 Pr1 Cl1 112.06(7) . . ?
N1 Pr1 N2 71.93(9) . . ?
N1 Pr1 N4 67.23(9) . . ?
N3 Pr1 Cl1 82.73(6) . . ?
N3 Pr1 N1 139.98(9) . . ?
N3 Pr1 N2 75.47(7) . . ?
N3 Pr1 N4 151.62(9) . . ?
N4 Pr1 Cl1 76.79(6) . . ?
N4 Pr1 N2 118.35(8) . . ?
C11 O1 Pr1 157.00(17) . . ?
C21 O2 Pr1 151.31(17) . . ?
C900 N1 Pr1 118.7(2) . . ?
C900 N1 C904 116.7(3) . . ?
C904 N1 Pr1 124.5(3) . . ?
C905 N2 Pr1 117.8(2) . . ?
C909 N2 Pr1 125.0(2) . . ?
C909 N2 C905 116.6(3) . . ?
C910 N3 Pr1 125.14(19) . . ?
C910 N3 C914 117.2(3) . . ?
C914 N3 Pr1 117.41(19) . . ?
C915 N4 Pr1 119.5(2) . . ?
C915 N4 C919 117.1(3) . . ?
C919 N4 Pr1 122.8(2) . . ?
C2 C1 H1 105.3 . . ?
C10 C1 H1 105.3 . . ?
C10 C1 C2 113.7(2) . . ?
C10 C1 C26 112.2(2) . . ?
C26 C1 H1 105.3 . . ?
C26 C1 C2 113.9(2) . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 C4 116.7(2) . . ?
C4 C2 C1 121.7(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(2) 2_665 . ?
C4 C3 H3 119.2 2_665 . ?
C2 C4 H4 119.1 . . ?
C3 C4 C2 121.7(2) 2_665 . ?
C3 C4 H4 119.1 2_665 . ?
C11 C10 C1 119.7(2) . . ?
C15 C10 C1 120.2(2) . . ?
C15 C10 C11 120.1(2) . . ?
O1 C11 C10 119.7(2) . . ?
O1 C11 C12 121.5(2) . . ?
C10 C11 C12 118.8(2) . . ?
C11 C12 C120 121.0(2) . . ?
C13 C12 C11 118.1(3) . . ?
C13 C12 C120 120.9(3) . . ?
C12 C13 H13 118.1 . . ?
C14 C13 C12 123.8(3) . . ?
C14 C13 H13 118.1 . . ?
C13 C14 C140 121.0(3) . . ?
C15 C14 C13 116.7(2) . . ?
C15 C14 C140 122.2(3) . . ?
C10 C15 H15 118.9 . . ?
C14 C15 C10 122.3(3) . . ?
C14 C15 H15 118.9 . . ?
O2 C21 C22 121.7(2) . . ?
O2 C21 C26 120.3(2) . . ?
C26 C21 C22 118.0(2) . . ?
C21 C22 C220 121.1(2) . . ?
C23 C22 C21 118.2(3) . . ?
C23 C22 C220 120.6(3) . . ?
C22 C23 H23 117.9 . . ?
C22 C23 C24 124.2(3) . . ?
C24 C23 H23 117.9 . . ?
C23 C24 C240 121.1(3) . . ?
C25 C24 C23 116.4(2) . . ?
C25 C24 C240 122.4(3) . . ?
C24 C25 H25 118.7 . . ?
C24 C25 C26 122.5(3) . . ?
C26 C25 H25 118.7 . . ?
C21 C26 C1 120.8(2) . . ?
C25 C26 C1 118.9(2) . . ?
C25 C26 C21 120.3(2) . . ?
C12 C120 C123 109.5(3) . . ?
C121 C120 C12 111.9(3) . . ?
C121 C120 C123 108.3(3) . . ?
C122 C120 C12 110.6(3) . . ?
C122 C120 C121 107.2(3) . . ?
C122 C120 C123 109.2(3) . . ?
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 . . ?
C141 C140 C14 111.0(3) . . ?
C141 C140 C142 108.7(3) . . ?
C141 C140 C143 107.0(4) . . ?
C142 C140 C14 109.5(3) . . ?
C143 C140 C14 112.1(3) . . ?
C143 C140 C142 108.4(3) . . ?
C140 C141 H14A 109.5 . . ?
C140 C141 H14B 109.5 . . ?
C140 C141 H14C 109.5 . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C140 C142 H14D 109.5 . . ?
C140 C142 H14E 109.5 . . ?
C140 C142 H14F 109.5 . . ?
H14D C142 H14E 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C140 C143 H14G 109.5 . . ?
C140 C143 H14H 109.5 . . ?
C140 C143 H14I 109.5 . . ?
H14G C143 H14H 109.5 . . ?
H14G C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
C22 C220 C221 112.0(3) . . ?
C222 C220 C22 108.9(3) . . ?
C222 C220 C221 106.0(3) . . ?
C222 C220 C223 110.9(3) . . ?
C223 C220 C22 111.3(3) . . ?
C223 C220 C221 107.7(3) . . ?
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 . . ?
C241 C240 C24 110.6(3) . . ?
C241 C240 C242 108.4(3) . . ?
C242 C240 C24 108.5(3) . . ?
C243 C240 C24 111.7(3) . . ?
C243 C240 C241 108.1(3) . . ?
C243 C240 C242 109.5(3) . . ?
C240 C241 H24A 109.5 . . ?
C240 C241 H24B 109.5 . . ?
C240 C241 H24C 109.5 . . ?
H24A C241 H24B 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C240 C242 H24D 109.5 . . ?
C240 C242 H24E 109.5 . . ?
C240 C242 H24F 109.5 . . ?
H24D C242 H24E 109.5 . . ?
H24D C242 H24F 109.5 . . ?
H24E C242 H24F 109.5 . . ?
C240 C243 H24G 109.5 . . ?
C240 C243 H24H 109.5 . . ?
C240 C243 H24I 109.5 . . ?
H24G C243 H24H 109.5 . . ?
H24G C243 H24I 109.5 . . ?
H24H C243 H24I 109.5 . . ?
N1 C900 H900 118.0 . . ?
N1 C900 C901 123.9(4) . . ?
C901 C900 H900 118.0 . . ?
C900 C901 H901 120.6 . . ?
C902 C901 C900 118.8(5) . . ?
C902 C901 H901 120.6 . . ?
C901 C902 H902 120.8 . . ?
C903 C902 C901 118.5(4) . . ?
C903 C902 H902 120.8 . . ?
C902 C903 H903 120.0 . . ?
C902 C903 C904 119.9(4) . . ?
C904 C903 H903 120.0 . . ?
N1 C904 C903 122.1(5) . . ?
N1 C904 H904 118.9 . . ?
C903 C904 H904 118.9 . . ?
N2 C905 H905 118.4 . . ?
N2 C905 C906 123.2(3) . . ?
C906 C905 H905 118.4 . . ?
C905 C906 H906 120.6 . . ?
C907 C906 C905 118.8(4) . . ?
C907 C906 H906 120.6 . . ?
C906 C907 H907 120.4 . . ?
C908 C907 C906 119.2(4) . . ?
C908 C907 H907 120.4 . . ?
C907 C908 H908 120.5 . . ?
C907 C908 C909 118.9(3) . . ?
C909 C908 H908 120.5 . . ?
N2 C909 C908 123.3(3) . . ?
N2 C909 H909 118.4 . . ?
C908 C909 H909 118.4 . . ?
N3 C910 H910 118.2 . . ?
N3 C910 C911 123.5(3) . . ?
C911 C910 H910 118.2 . . ?
C910 C911 H911 120.9 . . ?
C912 C911 C910 118.1(3) . . ?
C912 C911 H911 120.9 . . ?
C911 C912 H912 120.3 . . ?
C911 C912 C913 119.5(3) . . ?
C913 C912 H912 120.3 . . ?
C912 C913 H913 120.6 . . ?
C914 C913 C912 118.7(3) . . ?
C914 C913 H913 120.6 . . ?
N3 C914 C913 122.9(3) . . ?
N3 C914 H914 118.6 . . ?
C913 C914 H914 118.6 . . ?
N4 C915 H915 118.4 . . ?
N4 C915 C916 123.3(4) . . ?
C916 C915 H915 118.4 . . ?
C915 C916 H916 120.5 . . ?
C917 C916 C915 119.0(4) . . ?
C917 C916 H916 120.5 . . ?
C916 C917 H917 121.0 . . ?
C918 C917 C916 118.0(4) . . ?
C918 C917 H917 121.0 . . ?
C917 C918 H918 120.3 . . ?
C917 C918 C919 119.5(4) . . ?
C919 C918 H918 120.3 . . ?
N4 C919 C918 123.0(3) . . ?
N4 C919 H919 118.5 . . ?
C918 C919 H919 118.5 . . ?
C924 N5 C920 116.2(3) . . ?
N5 C920 H920 118.2 . . ?
N5 C920 C921 123.6(4) . . ?
C921 C920 H920 118.2 . . ?
C920 C921 H921 120.9 . . ?
C922 C921 C920 118.3(3) . . ?
C922 C921 H921 120.9 . . ?
C921 C922 H922 120.4 . . ?
C921 C922 C923 119.2(3) . . ?
C923 C922 H922 120.4 . . ?
C922 C923 H923 120.8 . . ?
C922 C923 C924 118.3(4) . . ?
C924 C923 H923 120.8 . . ?
N5 C924 C923 124.4(4) . . ?
N5 C924 H924 117.8 . . ?
C923 C924 H924 117.8 . . ?
C929 N6 C925 114.3(5) . . ?
N6 C925 H925 118.7 . . ?
C926 C925 N6 122.5(6) . . ?
C926 C925 H925 118.7 . . ?
C925 C926 H926 120.4 . . ?
C927 C926 C925 119.2(5) . . ?
C927 C926 H926 120.4 . . ?
C926 C927 H927 119.2 . . ?
C926 C927 C928 121.7(5) . . ?
C928 C927 H927 119.2 . . ?
C927 C928 H928 121.7 . . ?
C929 C928 C927 116.7(5) . . ?
C929 C928 H928 121.7 . . ?
N6 C929 H929 119.6 . . ?
C928 C929 N6 120.9(5) . . ?
C928 C929 H929 119.6 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 738.5 7.5 ?
2 0.268 0.412 0.946 30.6 3.7 ?
3 0.732 0.588 0.054 30.6 2.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.168
_oxdiff_exptl_absorpt_empirical_full_min 0.858
# start Validation Reply Form

_vrf_PLAT220_p16195              
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 6.6 Ratio
RESPONSE: Heavy residue near Ce ion.
;
_vrf_PLAT411_p16195              
;
PROBLEM: Short Inter H...H Contact H902 ..H926 . 1.93 Ang.
RESPONSE: Due to steric contact of added H atoms, 
;
_vrf_PLAT910_p16195              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 18 Note
RESPONSE: Low Theta(Min) data can not be collected due to beam-stop.
;
_vrf_PLAT934_p16195              
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 5 Check
RESPONSE: ...
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p16002
_database_code_depnum_ccdc_archive 'CCDC 1919085'
loop_
_audit_author_name
_audit_author_address
'Kai Wang' 'Georgia Institute of Technology'
_audit_update_record             
;
2019-07-18 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_audit_creation_date             2019-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C70 H70 O8 Ce2 K1'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   21.7935(6)
_cell_length_b                   23.1848(7)
_cell_length_c                   24.6660(10)
_cell_angle_alpha                112.342(3)
_cell_angle_beta                 91.967(3)
_cell_angle_gamma                92.513(2)
_cell_volume                     11498.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21271
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.5470
_cell_measurement_theta_min      3.1630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                26998
_reflns_number_total             50114
_reflns_odcompleteness_completeness 95.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.982
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.1061
_refine_ls_restrained_S_all      1.025
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
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_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 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) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.548 -0.105 0.000 5972.5 369.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

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

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_SHFSU01_p16002              
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: The poor data and the disordered 18-crown-6 ring lead to the
high residue shift in the structure.
;
_vrf_PLAT080_p16002              
;
PROBLEM: Maximum Shift/Error ............................ 0.42 Why ?
RESPONSE: The poor data and the disordered 18-crown-6 ring lead to the
high residue shift in the structure.
;
_vrf_PLAT213_p16002              
;
PROBLEM: Atom O2 has ADP max/min Ratio ..... 6.9 prolat
RESPONSE: ...
;
_vrf_PLAT214_p16002              
;
PROBLEM: Atom C925 (Anion/Solvent) ADP max/min Ratio 8.7 prolat
RESPONSE: These alerts are generated because there is a large 
amount of disorder in the structure, especially on the disordered 
18-crown-6 ring.
;
_vrf_PLAT216_p16002              
;
PROBLEM: Disordered C956 (An/Solv) ADP max/min Ratio 10.3 Note
RESPONSE: These alerts are generated because there is a large 
amount of disorder in the structure, especially on the disordered 
18-crown-6 ring.
;
_vrf_PLAT234_p16002              
;
PROBLEM: Large Hirshfeld Difference C913 --C914 . 0.33 Ang.
RESPONSE: These alerts are generated because there is a large 
amount of disorder in the structure, especially on the disordered 
18-crown-6 ring.
;
_vrf_PLAT241_p16002              
;
PROBLEM: High ??MainMol?? Ueq as Compared to Neighbors of C914 Check
RESPONSE: These alerts are generated because there is a large 
amount of disorder in the structure, especially on the disordered 
18-crown-6 ring.
;
_vrf_PLAT412_p16002              
;
PROBLEM: Short Intra XH3 .. XHn H12C ..H13 . 1.69 Ang.
RESPONSE: These alerts are generated because there is a large 
amount of disorder in the structure, especially on the disordered 
18-crown-6 ring.
;
_vrf_PLAT910_p16002              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 73 Note
RESPONSE: The unit cell is reasonable large and these low angle
reflections are probably missing due to the beamstop.
;
_vrf_PLAT973_p16002              
;
PROBLEM: Check Calcd Positive Resid. Density on Ce2 3.52 eA-3
RESPONSE: The large residue is close to Ce ion, and is considered as 
the effect due to the heavy ion.
;
_vrf_PLAT212_p16002              
;
PROBLEM: ADP of Atom C955 is N.P.D. or (nearly) 2D . Please Check
RESPONSE: These alerts are generated because there is a large 
amount of disorder in the structure, especially on the disordered 
18-crown-6 ring.
;
_vrf_PLAT220_p16002              
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 10.0 Ratio
RESPONSE: These alerts are generated because there is a large 
amount of disorder in the structure, especially on the disordered 
18-crown-6 ring.
;
_vrf_PLAT221_p16002              
;
PROBLEM: Solv./Anion Resd 2 C Ueq(max)/Ueq(min) Range 10.0 Ratio
RESPONSE:These alerts are generated because there is a large 
amount of disorder in the structure, especially on the disordered 
18-crown-6 ring.
;
_vrf_PLAT230_p16002              
;
PROBLEM: Hirshfeld Test Diff for O2 --C31 . 8.0 s.u.
RESPONSE: These alerts are generated because there is a large 
amount of disorder in the structure, especially on the disordered 
18-crown-6 ring.
;
_vrf_PLAT242_p16002              
;
PROBLEM: Low ??MainMol?? Ueq as Compared to Neighbors of C915 Check
RESPONSE: These alerts are generated because there is a large 
amount of disorder in the structure, especially on the disordered 
18-crown-6 ring.
;
_vrf_PLAT360_p16002              
;
PROBLEM: Short C(sp3)-C(sp3) Bond C918 - C919 . 1.26 Ang.
RESPONSE: These alerts are generated because there is a large 
amount of disorder in the structure, especially on the disordered 
18-crown-6 ring.
;
_vrf_PLAT934_p16002              
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 2 Check
RESPONSE:These alerts are generated because there is a large 
amount of disorder in the structure, especially on the disordered 
18-crown-6 ring.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p16191
_database_code_depnum_ccdc_archive 'CCDC 1919081'
loop_
_audit_author_name
_audit_author_address
'Kai Wang' 'Georgia Institute of Technology'
_audit_update_record             
;
2019-10-12 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_audit_creation_date             2019-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H63 Ce Cl N4 O2, C4 H8 O, 3(C5 H5 N)'
_chemical_formula_sum            'C71 H86 Ce Cl N7 O3'
_chemical_formula_weight         1261.03
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9455(2)
_cell_length_b                   14.0906(2)
_cell_length_c                   20.0971(3)
_cell_angle_alpha                76.0300(10)
_cell_angle_beta                 80.3200(10)
_cell_angle_gamma                61.8470(10)
_cell_volume                     3372.09(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27135
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.5720
_cell_measurement_theta_min      3.2070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 5 28 0.0647
-2 -5 -28 0.0647
-15 -18 -2 0.1164
15 18 2 0.1164
2 -16 3 0.0555
-2 16 -3 0.0555
11 15 22 0.0830

_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.111
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            74594
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.377
_diffrn_reflns_theta_min         2.910
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00   6.00   1.00   30.00    --  -16.31 -38.00 120.00   93
  2  ω    -25.00  24.00   1.00   30.00    --  -16.31 -99.00 -90.00   49
  3  ω    -35.00  52.00   1.00   30.00    --  -16.31  57.00 -90.00   87
  4  ω    -35.00  52.00   1.00   30.00    --  -16.31  57.00 150.00   87
  5  ω    -25.00  24.00   1.00   30.00    --  -16.31 -99.00-120.00   49
  6  ω    -25.00  24.00   1.00   30.00    --  -16.31 -99.00  30.00   49
  7  ω      0.00  86.00   1.00   30.00    --   18.03  57.00  60.00   86
  8  ω    -20.00  90.00   1.00   30.00    --   18.03  19.00  30.00  110
  9  ω    -85.00   2.00   1.00   30.00    --  -16.31 -57.00-120.00   87
 10  ω    -25.00  59.00   1.00   30.00    --   18.03 -99.00 -60.00   84
 11  ω    -25.00  59.00   1.00   30.00    --   18.03 -99.00-180.00   84
 12  ω      0.00  49.00   1.00   30.00    --   18.03  57.00 150.00   49
 13  ω    -50.00  37.00   1.00   30.00    --   18.03 -57.00  30.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13910
_reflns_number_total             16549
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         16549
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+1.8351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0880
_refine_special_details          ?
_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. Rigid body (RIGU) restrains
 C51, C50, C49, C48, C47, N4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6AA, C900, C901, C902, C903
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C3AA)=Sof(H3AA)=Sof(N913)=Sof(C914)=Sof(H914)=Sof(C915)=Sof(H915)=
 Sof(C916)=Sof(H916)=Sof(C2AA)=Sof(H2AA)=1-FVAR(1)
 Sof(C909)=Sof(H909)=Sof(C904)=Sof(H904)=Sof(C905)=Sof(H905)=Sof(N906)=
 Sof(C907)=Sof(H907)=Sof(C908)=Sof(H908)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C901(H90A,H90B), C900(H90C,H90D), C903(H90E,H90F), C902(H90G,H90H)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C10(H10), C22(H22), C23(H23), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
  C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C909(H909), C904(H904),
 C905(H905), C907(H907), C908(H908), C3AA(H3AA), C914(H914), C915(H915),
 C916(H916), C2AA(H2AA)
4.d Fitted hexagon refined as free rotating group:
 C909(C904,C905,N906,C907,C908), C3AA(N913,C914,C915,C916,C2AA)
4.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.53973(2) 0.44886(2) 0.70900(2) 0.02191(4) Uani 1 1 d . . . . .
Cl1 Cl 0.40915(5) 0.56744(6) 0.59868(3) 0.03827(15) Uani 1 1 d . . . . .
O1 O 0.68251(12) 0.33554(13) 0.77723(8) 0.0240(3) Uani 1 1 d . . . . .
O2 O 0.55009(13) 0.59277(13) 0.72914(8) 0.0251(3) Uani 1 1 d . . . . .
N1 N 0.70001(16) 0.44693(17) 0.61391(10) 0.0292(4) Uani 1 1 d . . . . .
N2 N 0.57671(18) 0.28416(18) 0.64022(11) 0.0336(5) Uani 1 1 d . . . . .
N3 N 0.47275(19) 0.3076(2) 0.79480(13) 0.0437(6) Uani 1 1 d . . . . .
N4 N 0.33837(18) 0.5520(2) 0.77156(12) 0.0405(5) Uani 1 1 d . U . . .
C0AA C 0.66281(19) 0.74924(19) 0.82569(12) 0.0262(5) Uani 1 1 d . . . . .
C1 C 0.61931(16) 0.49262(17) 0.86372(10) 0.0185(4) Uani 1 1 d . . . . .
H1 H 0.575064 0.480275 0.836880 0.022 Uiso 1 1 calc R . . . .
C2 C 0.56173(17) 0.49741(17) 0.93580(11) 0.0190(4) Uani 1 1 d . . . . .
C3 C 0.57890(18) 0.40233(18) 0.98362(11) 0.0233(5) Uani 1 1 d . . . . .
H3 H 0.631978 0.335335 0.973356 0.028 Uiso 1 1 calc R . . . .
C4 C 0.48105(18) 0.59542(18) 0.95365(11) 0.0232(5) Uani 1 1 d . . . . .
H4 H 0.466991 0.660814 0.922892 0.028 Uiso 1 1 calc R . . . .
C5 C 0.73214(17) 0.39506(17) 0.86172(11) 0.0197(4) Uani 1 1 d . . . . .
C6 C 0.75660(18) 0.31920(18) 0.81899(11) 0.0214(4) Uani 1 1 d . . . . .
C7 C 0.86062(18) 0.22468(19) 0.82277(12) 0.0258(5) Uani 1 1 d . . . . .
C8 C 0.93605(19) 0.2179(2) 0.86331(13) 0.0295(5) Uani 1 1 d . . . . .
H8 H 1.004144 0.157180 0.864844 0.035 Uiso 1 1 calc R . . . .
C9 C 0.91617(18) 0.2961(2) 0.90174(12) 0.0269(5) Uani 1 1 d . . . . .
C10 C 0.81210(18) 0.38170(19) 0.90157(11) 0.0238(5) Uani 1 1 d . . . . .
H10 H 0.794529 0.432653 0.929218 0.029 Uiso 1 1 calc R . . . .
C11 C 0.8871(2) 0.1306(2) 0.78566(14) 0.0349(6) Uani 1 1 d . . . . .
C12 C 0.8831(2) 0.1708(2) 0.70742(14) 0.0415(7) Uani 1 1 d . . . . .
H12A H 0.811271 0.227484 0.696724 0.062 Uiso 1 1 calc GR . . . .
H12B H 0.900500 0.110843 0.685357 0.062 Uiso 1 1 calc GR . . . .
H12C H 0.934988 0.199308 0.691362 0.062 Uiso 1 1 calc GR . . . .
C13 C 0.8058(2) 0.0842(2) 0.81280(15) 0.0415(7) Uani 1 1 d . . . . .
H13A H 0.818756 0.047460 0.859665 0.062 Uiso 1 1 calc GR . . . .
H13B H 0.814444 0.033199 0.785406 0.062 Uiso 1 1 calc GR . . . .
H13C H 0.732965 0.142888 0.810388 0.062 Uiso 1 1 calc GR . . . .
C14 C 1.0010(3) 0.0357(3) 0.79939(19) 0.0570(9) Uani 1 1 d . . . . .
H14A H 1.054942 0.061074 0.781897 0.085 Uiso 1 1 calc GR . . . .
H14B H 1.012779 -0.022134 0.776903 0.085 Uiso 1 1 calc GR . . . .
H14C H 1.006551 0.008716 0.847950 0.085 Uiso 1 1 calc GR . . . .
C15 C 1.0053(2) 0.2838(2) 0.94366(13) 0.0335(6) Uani 1 1 d . . . . .
C16 C 0.9807(3) 0.3926(3) 0.9612(2) 0.0623(10) Uani 1 1 d . . . . .
H16A H 0.968766 0.446830 0.919821 0.093 Uiso 1 1 calc GR . . . .
H16B H 1.041175 0.384135 0.982951 0.093 Uiso 1 1 calc GR . . . .
H16C H 0.916506 0.415591 0.991788 0.093 Uiso 1 1 calc GR . . . .
C17 C 1.1159(2) 0.2438(3) 0.90292(17) 0.0583(9) Uani 1 1 d . . . . .
H17A H 1.137529 0.171828 0.894812 0.087 Uiso 1 1 calc GR . . . .
H17B H 1.169356 0.241471 0.928661 0.087 Uiso 1 1 calc GR . . . .
H17C H 1.110280 0.293121 0.859751 0.087 Uiso 1 1 calc GR . . . .
C18 C 1.0148(3) 0.1995(3) 1.00946(15) 0.0494(8) Uani 1 1 d . . . . .
H18A H 0.947642 0.225379 1.037230 0.074 Uiso 1 1 calc GR . . . .
H18B H 1.073067 0.188645 1.034540 0.074 Uiso 1 1 calc GR . . . .
H18C H 1.029623 0.131308 0.997986 0.074 Uiso 1 1 calc GR . . . .
C19 C 0.61992(17) 0.60032(17) 0.82640(11) 0.0198(4) Uani 1 1 d . . . . .
C20 C 0.58293(17) 0.64558(18) 0.75954(11) 0.0211(4) Uani 1 1 d . . . . .
C21 C 0.5813(2) 0.74795(19) 0.72648(12) 0.0266(5) Uani 1 1 d . . . . .
C22 C 0.6223(2) 0.7949(2) 0.76054(13) 0.0298(5) Uani 1 1 d . . . . .
H22 H 0.622680 0.860853 0.738468 0.036 Uiso 1 1 calc R . . . .
C23 C 0.65842(18) 0.65284(19) 0.85791(11) 0.0235(5) Uani 1 1 d . . . . .
H23 H 0.681939 0.621785 0.902167 0.028 Uiso 1 1 calc R . . . .
C24 C 0.5353(2) 0.8048(2) 0.65536(13) 0.0367(6) Uani 1 1 d . . . . .
C25 C 0.4158(2) 0.8263(2) 0.65829(16) 0.0476(7) Uani 1 1 d . . . . .
H25A H 0.411752 0.758105 0.672420 0.071 Uiso 1 1 calc GR . . . .
H25B H 0.387872 0.860979 0.613640 0.071 Uiso 1 1 calc GR . . . .
H25C H 0.373144 0.873367 0.690649 0.071 Uiso 1 1 calc GR . . . .
C26 C 0.5386(3) 0.9153(3) 0.63074(17) 0.0625(10) Uani 1 1 d . . . . .
H26A H 0.498840 0.961580 0.663910 0.094 Uiso 1 1 calc GR . . . .
H26B H 0.506023 0.949854 0.587389 0.094 Uiso 1 1 calc GR . . . .
H26C H 0.612859 0.903532 0.625513 0.094 Uiso 1 1 calc GR . . . .
C27 C 0.6029(3) 0.7329(3) 0.60188(14) 0.0469(7) Uani 1 1 d . . . . .
H27A H 0.678456 0.713785 0.603233 0.070 Uiso 1 1 calc GR . . . .
H27B H 0.578851 0.772627 0.556946 0.070 Uiso 1 1 calc GR . . . .
H27C H 0.593664 0.667482 0.611973 0.070 Uiso 1 1 calc GR . . . .
C28 C 0.7120(2) 0.8032(2) 0.85840(13) 0.0320(5) Uani 1 1 d . . . . .
C29 C 0.8199(3) 0.7908(3) 0.8198(2) 0.0600(9) Uani 1 1 d . . . . .
H29A H 0.870305 0.714389 0.823974 0.090 Uiso 1 1 calc GR . . . .
H29B H 0.849110 0.827161 0.838825 0.090 Uiso 1 1 calc GR . . . .
H29C H 0.808119 0.822837 0.772122 0.090 Uiso 1 1 calc GR . . . .
C30 C 0.6359(3) 0.9233(3) 0.8562(2) 0.0719(12) Uani 1 1 d . . . . .
H30A H 0.624774 0.960339 0.809201 0.108 Uiso 1 1 calc GR . . . .
H30B H 0.667199 0.954531 0.878243 0.108 Uiso 1 1 calc GR . . . .
H30C H 0.567240 0.931558 0.879588 0.108 Uiso 1 1 calc GR . . . .
C31 C 0.7355(4) 0.7495(4) 0.93276(18) 0.0820(14) Uani 1 1 d . . . . .
H31A H 0.668823 0.756529 0.958779 0.123 Uiso 1 1 calc GR . . . .
H31B H 0.766727 0.784699 0.951267 0.123 Uiso 1 1 calc GR . . . .
H31C H 0.785679 0.673331 0.935336 0.123 Uiso 1 1 calc GR . . . .
C32 C 0.7874(2) 0.4443(2) 0.63463(13) 0.0345(6) Uani 1 1 d . . . . .
H32 H 0.792229 0.436059 0.681451 0.041 Uiso 1 1 calc R . . . .
C33 C 0.8707(2) 0.4531(3) 0.59027(15) 0.0441(7) Uani 1 1 d . . . . .
H33 H 0.930369 0.450697 0.606835 0.053 Uiso 1 1 calc R . . . .
C34 C 0.8638(3) 0.4657(3) 0.52079(15) 0.0506(8) Uani 1 1 d . . . . .
H34 H 0.918721 0.471937 0.489474 0.061 Uiso 1 1 calc R . . . .
C35 C 0.7740(3) 0.4688(3) 0.49874(14) 0.0486(8) Uani 1 1 d . . . . .
H35 H 0.767055 0.477460 0.452163 0.058 Uiso 1 1 calc R . . . .
C36 C 0.6948(2) 0.4590(2) 0.54651(13) 0.0351(6) Uani 1 1 d . . . . .
H36 H 0.634543 0.460752 0.531130 0.042 Uiso 1 1 calc R . . . .
C37 C 0.5531(2) 0.3016(2) 0.57556(14) 0.0403(6) Uani 1 1 d . . . . .
H37 H 0.511004 0.373205 0.554114 0.048 Uiso 1 1 calc R . . . .
C38 C 0.5878(3) 0.2193(3) 0.53881(16) 0.0511(8) Uani 1 1 d . . . . .
H38 H 0.569563 0.235268 0.493624 0.061 Uiso 1 1 calc R . . . .
C39 C 0.6492(3) 0.1139(3) 0.56959(17) 0.0554(9) Uani 1 1 d . . . . .
H39 H 0.674063 0.056841 0.545688 0.067 Uiso 1 1 calc R . . . .
C40 C 0.6737(3) 0.0936(3) 0.63595(19) 0.0557(8) Uani 1 1 d . . . . .
H40 H 0.715092 0.022380 0.658281 0.067 Uiso 1 1 calc R . . . .
C41 C 0.6361(3) 0.1802(2) 0.66937(16) 0.0465(7) Uani 1 1 d . . . . .
H41 H 0.653007 0.165573 0.714733 0.056 Uiso 1 1 calc R . . . .
C42 C 0.4108(3) 0.2697(3) 0.77721(19) 0.0543(8) Uani 1 1 d . . . . .
H42 H 0.389187 0.291903 0.732427 0.065 Uiso 1 1 calc R . . . .
C43 C 0.3778(3) 0.1991(3) 0.8228(2) 0.0635(10) Uani 1 1 d . . . . .
H43 H 0.335442 0.173663 0.808540 0.076 Uiso 1 1 calc R . . . .
C44 C 0.4071(3) 0.1670(3) 0.8884(2) 0.0639(11) Uani 1 1 d . . . . .
H44 H 0.384904 0.119574 0.919732 0.077 Uiso 1 1 calc R . . . .
C45 C 0.4701(3) 0.2053(3) 0.90800(19) 0.0610(9) Uani 1 1 d . . . . .
H45 H 0.491121 0.184992 0.952832 0.073 Uiso 1 1 calc R . . . .
C46 C 0.5011(3) 0.2746(3) 0.85945(16) 0.0483(7) Uani 1 1 d . . . . .
H46 H 0.544530 0.299829 0.872574 0.058 Uiso 1 1 calc R . . . .
C47 C 0.2480(3) 0.5596(3) 0.75169(18) 0.0634(10) Uani 1 1 d . U . . .
H47 H 0.252306 0.538399 0.710473 0.076 Uiso 1 1 calc R . . . .
C48 C 0.1497(3) 0.5966(4) 0.7882(2) 0.0895(16) Uani 1 1 d . U . . .
H48 H 0.088378 0.603660 0.770971 0.107 Uiso 1 1 calc R . . . .
C49 C 0.1428(3) 0.6226(5) 0.8494(2) 0.112(2) Uani 1 1 d . U . . .
H49 H 0.077139 0.646588 0.875827 0.135 Uiso 1 1 calc R . . . .
C50 C 0.2346(3) 0.6131(5) 0.8720(3) 0.119(2) Uani 1 1 d . U . . .
H50 H 0.233379 0.628270 0.914726 0.143 Uiso 1 1 calc R . . . .
C51 C 0.3291(3) 0.5804(4) 0.8300(2) 0.0854(15) Uani 1 1 d . U . . .
H51 H 0.389923 0.578603 0.844537 0.103 Uiso 1 1 calc R . . . .
O6AA O 1.2842(4) 0.1842(4) 0.6786(3) 0.1471(16) Uani 1 1 d . U . . .
C901 C 1.1790(6) 0.1492(8) 0.6164(5) 0.180(4) Uani 1 1 d . U . . .
H90A H 1.099993 0.185127 0.617534 0.216 Uiso 1 1 calc R . . . .
H90B H 1.205517 0.078269 0.603803 0.216 Uiso 1 1 calc R . . . .
C900 C 1.2148(6) 0.1367(5) 0.6814(4) 0.136(2) Uani 1 1 d . U . . .
H90C H 1.151690 0.169564 0.712094 0.163 Uiso 1 1 calc R . . . .
H90D H 1.252676 0.059156 0.700541 0.163 Uiso 1 1 calc R . . . .
C903 C 1.2935(6) 0.2310(6) 0.6063(5) 0.156(3) Uani 1 1 d . U . . .
H90E H 1.368623 0.195382 0.588548 0.187 Uiso 1 1 calc R . . . .
H90F H 1.272287 0.308428 0.601198 0.187 Uiso 1 1 calc R . . . .
C902 C 1.2229(8) 0.2161(9) 0.5669(4) 0.205(4) Uani 1 1 d . U . . .
H90G H 1.164635 0.286239 0.548440 0.246 Uiso 1 1 calc R . . . .
H90H H 1.264644 0.179024 0.529204 0.246 Uiso 1 1 calc R . . . .
N5 N 1.0176(3) 0.6002(3) 0.64388(16) 0.0808(11) Uani 1 1 d . . . . .
C52 C 1.0929(2) 0.4993(3) 0.66081(15) 0.0417(7) Uani 1 1 d . . . . .
H52 H 1.162294 0.474982 0.638852 0.050 Uiso 1 1 calc R . . . .
C53 C 1.0664(3) 0.4346(3) 0.70972(16) 0.0548(8) Uani 1 1 d . . . . .
H53 H 1.119743 0.363394 0.723066 0.066 Uiso 1 1 calc R . . . .
C54 C 0.9637(3) 0.4653(3) 0.74312(15) 0.0478(7) Uani 1 1 d . . . . .
H54 H 0.948601 0.415624 0.777314 0.057 Uiso 1 1 calc R . . . .
C55 C 0.8858(3) 0.5692(3) 0.72485(15) 0.0482(8) Uani 1 1 d . . . . .
H55 H 0.816064 0.592334 0.746279 0.058 Uiso 1 1 calc R . . . .
C56 C 0.9116(3) 0.6399(3) 0.67409(16) 0.0511(8) Uani 1 1 d . . . . .
H56 H 0.860132 0.711884 0.660294 0.061 Uiso 1 1 calc R . . . .
N6 N 0.3644(3) 0.9356(3) 0.9371(2) 0.0826(10) Uani 1 1 d . . . . .
C57 C 0.3622(3) 0.9161(3) 0.8763(2) 0.0702(11) Uani 1 1 d . . . . .
H57 H 0.411804 0.925056 0.841283 0.084 Uiso 1 1 calc R . . . .
C58 C 0.2916(3) 0.8839(4) 0.8625(2) 0.0804(12) Uani 1 1 d . . . . .
H58 H 0.292068 0.871894 0.818918 0.096 Uiso 1 1 calc R . . . .
C59 C 0.2200(3) 0.8694(4) 0.9138(3) 0.0849(14) Uani 1 1 d . . . . .
H59 H 0.172160 0.845126 0.905809 0.102 Uiso 1 1 calc R . . . .
C60 C 0.2181(3) 0.8901(3) 0.9756(3) 0.0727(12) Uani 1 1 d . . . . .
H60 H 0.168588 0.881941 1.010874 0.087 Uiso 1 1 calc R . . . .
C61 C 0.2908(3) 0.9233(3) 0.9853(2) 0.0744(11) Uani 1 1 d . . . . .
H61 H 0.289061 0.938444 1.028161 0.089 Uiso 1 1 calc R . . . .
C909 C 0.9756(12) 0.1492(12) 0.4895(5) 0.098(5) Uani 0.51(2) 1 d . . P A 1
H909 H 0.987087 0.151693 0.533168 0.117 Uiso 0.51(2) 1 calc R . P A 1
C904 C 0.8700(8) 0.1912(9) 0.4699(7) 0.087(5) Uani 0.51(2) 1 d G . P A 1
H904 H 0.810918 0.221772 0.500487 0.104 Uiso 0.51(2) 1 calc R . P A 1
C905 C 0.8528(7) 0.1874(8) 0.4047(8) 0.100(6) Uani 0.51(2) 1 d G . P A 1
H905 H 0.782194 0.215482 0.391563 0.120 Uiso 0.51(2) 1 calc R . P A 1
N906 N 0.9412(13) 0.1416(12) 0.3590(5) 0.254(14) Uani 0.51(2) 1 d G . P A 1
C907 C 1.0467(9) 0.0996(11) 0.3786(8) 0.113(7) Uani 0.51(2) 1 d G . P A 1
H907 H 1.105807 0.069033 0.347999 0.136 Uiso 0.51(2) 1 calc R . P A 1
C908 C 1.0639(6) 0.1034(11) 0.4438(9) 0.099(6) Uani 0.51(2) 1 d G . P A 1
H908 H 1.134534 0.075323 0.456923 0.119 Uiso 0.51(2) 1 calc R . P A 1
C3AA C 0.8509(5) 0.1924(9) 0.4395(7) 0.087(6) Uani 0.49(2) 1 d . . P A 2
H3AA H 0.776991 0.220286 0.452920 0.104 Uiso 0.49(2) 1 calc R . P A 2
N913 N 0.8860(9) 0.1800(11) 0.3718(6) 0.183(10) Uani 0.49(2) 1 d G . P A 2
C914 C 0.9965(11) 0.1383(12) 0.3518(5) 0.159(10) Uani 0.49(2) 1 d G . P A 2
H914 H 1.019929 0.129978 0.306464 0.191 Uiso 0.49(2) 1 calc R . P A 2
C915 C 1.0718(5) 0.1090(10) 0.3995(9) 0.071(4) Uani 0.49(2) 1 d G . P A 2
H915 H 1.145756 0.081054 0.386049 0.085 Uiso 0.49(2) 1 calc R . P A 2
C916 C 1.0368(10) 0.1214(10) 0.4672(7) 0.105(6) Uani 0.49(2) 1 d G . P A 2
H916 H 1.087201 0.101745 0.499070 0.126 Uiso 0.49(2) 1 calc R . P A 2
C2AA C 0.9263(12) 0.1631(10) 0.4872(4) 0.097(5) Uani 0.49(2) 1 d G . P A 2
H2AA H 0.902820 0.171361 0.532506 0.117 Uiso 0.49(2) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Cl1 2.7788(6) . ?
Ce1 O1 2.2923(15) . ?
Ce1 O2 2.2336(15) . ?
Ce1 N1 2.6796(19) . ?
Ce1 N2 2.782(2) . ?
Ce1 N3 2.714(2) . ?
Ce1 N4 2.725(2) . ?
O1 C6 1.341(3) . ?
O2 C20 1.331(3) . ?
N1 C32 1.334(3) . ?
N1 C36 1.334(3) . ?
N2 C37 1.331(3) . ?
N2 C41 1.333(4) . ?
N3 C42 1.336(4) . ?
N3 C46 1.330(4) . ?
N4 C47 1.334(4) . ?
N4 C51 1.298(4) . ?
C0AA C22 1.395(3) . ?
C0AA C23 1.381(3) . ?
C0AA C28 1.538(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.534(3) . ?
C1 C5 1.527(3) . ?
C1 C19 1.525(3) . ?
C2 C3 1.389(3) . ?
C2 C4 1.392(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(3) 2_667 ?
C4 H4 0.9300 . ?
C5 C6 1.413(3) . ?
C5 C10 1.396(3) . ?
C6 C7 1.431(3) . ?
C7 C8 1.391(3) . ?
C7 C11 1.540(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(3) . ?
C9 C10 1.382(3) . ?
C9 C15 1.537(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.538(4) . ?
C11 C13 1.527(4) . ?
C11 C14 1.534(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.522(4) . ?
C15 C17 1.532(4) . ?
C15 C18 1.527(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.410(3) . ?
C19 C23 1.397(3) . ?
C20 C21 1.426(3) . ?
C21 C22 1.394(3) . ?
C21 C24 1.538(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.541(4) . ?
C24 C26 1.536(4) . ?
C24 C27 1.534(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.523(4) . ?
C28 C30 1.509(4) . ?
C28 C31 1.516(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C33 1.377(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.379(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.375(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.373(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.374(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.362(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.361(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.375(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.375(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.352(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.374(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.374(4) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.365(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.342(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.366(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.378(5) . ?
C51 H51 0.9300 . ?
O6AA C900 1.402(8) . ?
O6AA C903 1.456(8) . ?
C901 H90A 0.9700 . ?
C901 H90B 0.9700 . ?
C901 C900 1.419(10) . ?
C901 C902 1.463(11) . ?
C900 H90C 0.9700 . ?
C900 H90D 0.9700 . ?
C903 H90E 0.9700 . ?
C903 H90F 0.9700 . ?
C903 C902 1.476(11) . ?
C902 H90G 0.9700 . ?
C902 H90H 0.9700 . ?
N5 C52 1.310(5) . ?
N5 C56 1.396(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.303(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.387(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.353(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.373(4) . ?
C56 H56 0.9300 . ?
N6 C57 1.323(5) . ?
N6 C61 1.332(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.352(6) . ?
C58 H58 0.9300 . ?
C58 C59 1.358(6) . ?
C59 H59 0.9300 . ?
C59 C60 1.336(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.357(6) . ?
C61 H61 0.9300 . ?
C909 H909 0.9300 . ?
C909 C904 1.3900 . ?
C909 C908 1.3900 . ?
C904 H904 0.9300 . ?
C904 C905 1.3900 . ?
C905 H905 0.9300 . ?
C905 N906 1.3900 . ?
N906 C907 1.3900 . ?
C907 H907 0.9300 . ?
C907 C908 1.3900 . ?
C908 H908 0.9300 . ?
C3AA H3AA 0.9300 . ?
C3AA N913 1.3900 . ?
C3AA C2AA 1.3900 . ?
N913 C914 1.3900 . ?
C914 H914 0.9300 . ?
C914 C915 1.3900 . ?
C915 H915 0.9300 . ?
C915 C916 1.3900 . ?
C916 H916 0.9300 . ?
C916 C2AA 1.3900 . ?
C2AA H2AA 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ce1 N2 78.33(5) . . ?
O1 Ce1 Cl1 164.78(4) . . ?
O1 Ce1 N1 82.83(6) . . ?
O1 Ce1 N2 92.79(6) . . ?
O1 Ce1 N3 75.53(7) . . ?
O1 Ce1 N4 118.05(6) . . ?
O2 Ce1 Cl1 94.62(4) . . ?
O2 Ce1 O1 89.05(6) . . ?
O2 Ce1 N1 82.34(6) . . ?
O2 Ce1 N2 157.88(6) . . ?
O2 Ce1 N3 129.74(7) . . ?
O2 Ce1 N4 79.96(6) . . ?
N1 Ce1 Cl1 83.04(5) . . ?
N1 Ce1 N2 76.05(6) . . ?
N1 Ce1 N3 139.89(7) . . ?
N1 Ce1 N4 152.13(7) . . ?
N3 Ce1 Cl1 112.56(6) . . ?
N3 Ce1 N2 71.80(7) . . ?
N3 Ce1 N4 67.05(7) . . ?
N4 Ce1 Cl1 77.16(5) . . ?
N4 Ce1 N2 118.00(7) . . ?
C6 O1 Ce1 151.44(14) . . ?
C20 O2 Ce1 156.62(14) . . ?
C32 N1 Ce1 117.54(16) . . ?
C32 N1 C36 117.2(2) . . ?
C36 N1 Ce1 124.90(16) . . ?
C37 N2 Ce1 124.30(17) . . ?
C37 N2 C41 116.4(2) . . ?
C41 N2 Ce1 118.52(18) . . ?
C42 N3 Ce1 124.6(2) . . ?
C46 N3 Ce1 118.51(19) . . ?
C46 N3 C42 116.9(3) . . ?
C47 N4 Ce1 123.37(19) . . ?
C51 N4 Ce1 119.8(2) . . ?
C51 N4 C47 115.9(3) . . ?
C22 C0AA C28 121.0(2) . . ?
C23 C0AA C22 116.6(2) . . ?
C23 C0AA C28 122.4(2) . . ?
C2 C1 H1 105.4 . . ?
C5 C1 H1 105.4 . . ?
C5 C1 C2 113.57(17) . . ?
C19 C1 H1 105.4 . . ?
C19 C1 C2 113.79(17) . . ?
C19 C1 C5 112.35(16) . . ?
C3 C2 C1 121.10(19) . . ?
C3 C2 C4 116.75(19) . . ?
C4 C2 C1 121.74(19) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(2) . 2_667 ?
C4 C3 H3 119.1 2_667 . ?
C2 C4 H4 119.3 . . ?
C3 C4 C2 121.5(2) 2_667 . ?
C3 C4 H4 119.3 2_667 . ?
C6 C5 C1 120.39(19) . . ?
C10 C5 C1 119.76(19) . . ?
C10 C5 C6 119.8(2) . . ?
O1 C6 C5 120.09(19) . . ?
O1 C6 C7 121.6(2) . . ?
C5 C6 C7 118.3(2) . . ?
C6 C7 C11 121.3(2) . . ?
C8 C7 C6 118.1(2) . . ?
C8 C7 C11 120.6(2) . . ?
C7 C8 H8 117.9 . . ?
C7 C8 C9 124.2(2) . . ?
C9 C8 H8 117.9 . . ?
C8 C9 C15 120.9(2) . . ?
C10 C9 C8 116.3(2) . . ?
C10 C9 C15 122.8(2) . . ?
C5 C10 H10 118.6 . . ?
C9 C10 C5 122.9(2) . . ?
C9 C10 H10 118.6 . . ?
C12 C11 C7 110.9(2) . . ?
C13 C11 C7 108.7(2) . . ?
C13 C11 C12 110.8(2) . . ?
C13 C11 C14 106.8(2) . . ?
C14 C11 C7 112.4(2) . . ?
C14 C11 C12 107.2(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C9 111.4(2) . . ?
C16 C15 C17 107.1(3) . . ?
C16 C15 C18 110.0(3) . . ?
C17 C15 C9 110.8(2) . . ?
C18 C15 C9 109.3(2) . . ?
C18 C15 C17 108.2(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C1 119.53(19) . . ?
C23 C19 C1 120.19(19) . . ?
C23 C19 C20 120.3(2) . . ?
O2 C20 C19 119.70(19) . . ?
O2 C20 C21 121.8(2) . . ?
C19 C20 C21 118.5(2) . . ?
C20 C21 C24 120.9(2) . . ?
C22 C21 C20 118.0(2) . . ?
C22 C21 C24 121.1(2) . . ?
C0AA C22 H22 117.9 . . ?
C21 C22 C0AA 124.1(2) . . ?
C21 C22 H22 117.9 . . ?
C0AA C23 C19 122.4(2) . . ?
C0AA C23 H23 118.8 . . ?
C19 C23 H23 118.8 . . ?
C21 C24 C25 109.9(2) . . ?
C26 C24 C21 111.9(2) . . ?
C26 C24 C25 107.8(3) . . ?
C27 C24 C21 110.2(2) . . ?
C27 C24 C25 109.6(2) . . ?
C27 C24 C26 107.3(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C0AA 109.4(2) . . ?
C30 C28 C0AA 111.1(2) . . ?
C30 C28 C29 109.3(3) . . ?
C30 C28 C31 108.0(3) . . ?
C31 C28 C0AA 111.8(2) . . ?
C31 C28 C29 107.3(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 C32 H32 118.3 . . ?
N1 C32 C33 123.4(2) . . ?
C33 C32 H32 118.3 . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.6(3) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.6(3) . . ?
C35 C34 H34 120.7 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.0(3) . . ?
C36 C35 H35 120.5 . . ?
N1 C36 C35 123.2(3) . . ?
N1 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
N2 C37 H37 118.3 . . ?
N2 C37 C38 123.4(3) . . ?
C38 C37 H37 118.3 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.0(3) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.8(3) . . ?
C40 C39 H39 120.6 . . ?
C39 C40 H40 120.6 . . ?
C39 C40 C41 118.8(3) . . ?
C41 C40 H40 120.6 . . ?
N2 C41 C40 123.5(3) . . ?
N2 C41 H41 118.2 . . ?
C40 C41 H41 118.2 . . ?
N3 C42 H42 118.7 . . ?
N3 C42 C43 122.5(3) . . ?
C43 C42 H42 118.7 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.7(3) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.0(3) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 121.0 . . ?
C44 C45 C46 118.1(4) . . ?
C46 C45 H45 121.0 . . ?
N3 C46 C45 123.8(3) . . ?
N3 C46 H46 118.1 . . ?
C45 C46 H46 118.1 . . ?
N4 C47 H47 118.1 . . ?
N4 C47 C48 123.9(3) . . ?
C48 C47 H47 118.1 . . ?
C47 C48 H48 120.5 . . ?
C49 C48 C47 119.1(3) . . ?
C49 C48 H48 120.5 . . ?
C48 C49 H49 120.8 . . ?
C48 C49 C50 118.3(4) . . ?
C50 C49 H49 120.8 . . ?
C49 C50 H50 120.7 . . ?
C49 C50 C51 118.6(4) . . ?
C51 C50 H50 120.7 . . ?
N4 C51 C50 124.1(3) . . ?
N4 C51 H51 118.0 . . ?
C50 C51 H51 118.0 . . ?
C900 O6AA C903 104.4(6) . . ?
H90A C901 H90B 108.6 . . ?
C900 C901 H90A 110.4 . . ?
C900 C901 H90B 110.4 . . ?
C900 C901 C902 106.7(7) . . ?
C902 C901 H90A 110.4 . . ?
C902 C901 H90B 110.4 . . ?
O6AA C900 C901 113.5(6) . . ?
O6AA C900 H90C 108.9 . . ?
O6AA C900 H90D 108.9 . . ?
C901 C900 H90C 108.9 . . ?
C901 C900 H90D 108.9 . . ?
H90C C900 H90D 107.7 . . ?
O6AA C903 H90E 109.6 . . ?
O6AA C903 H90F 109.6 . . ?
O6AA C903 C902 110.1(6) . . ?
H90E C903 H90F 108.2 . . ?
C902 C903 H90E 109.6 . . ?
C902 C903 H90F 109.6 . . ?
C901 C902 C903 105.0(7) . . ?
C901 C902 H90G 110.7 . . ?
C901 C902 H90H 110.7 . . ?
C903 C902 H90G 110.7 . . ?
C903 C902 H90H 110.7 . . ?
H90G C902 H90H 108.8 . . ?
C52 N5 C56 123.6(3) . . ?
N5 C52 H52 121.4 . . ?
C53 C52 N5 117.1(3) . . ?
C53 C52 H52 121.4 . . ?
C52 C53 H53 118.0 . . ?
C52 C53 C54 124.1(3) . . ?
C54 C53 H53 118.0 . . ?
C53 C54 H54 120.7 . . ?
C55 C54 C53 118.5(3) . . ?
C55 C54 H54 120.7 . . ?
C54 C55 H55 120.6 . . ?
C54 C55 C56 118.8(3) . . ?
C56 C55 H55 120.6 . . ?
N5 C56 H56 121.1 . . ?
C55 C56 N5 117.8(3) . . ?
C55 C56 H56 121.1 . . ?
C57 N6 C61 116.1(4) . . ?
N6 C57 H57 118.3 . . ?
N6 C57 C58 123.4(4) . . ?
C58 C57 H57 118.3 . . ?
C57 C58 H58 120.7 . . ?
C57 C58 C59 118.5(5) . . ?
C59 C58 H58 120.7 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0(4) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 121.0 . . ?
C59 C60 C61 118.0(4) . . ?
C61 C60 H60 121.0 . . ?
N6 C61 C60 123.9(4) . . ?
N6 C61 H61 118.0 . . ?
C60 C61 H61 118.0 . . ?
C904 C909 H909 120.0 . . ?
C904 C909 C908 120.0 . . ?
C908 C909 H909 120.0 . . ?
C909 C904 H904 120.0 . . ?
C909 C904 C905 120.0 . . ?
C905 C904 H904 120.0 . . ?
C904 C905 H905 120.0 . . ?
N906 C905 C904 120.0 . . ?
N906 C905 H905 120.0 . . ?
C905 N906 C907 120.0 . . ?
N906 C907 H907 120.0 . . ?
N906 C907 C908 120.0 . . ?
C908 C907 H907 120.0 . . ?
C909 C908 H908 120.0 . . ?
C907 C908 C909 120.0 . . ?
C907 C908 H908 120.0 . . ?
N913 C3AA H3AA 120.0 . . ?
N913 C3AA C2AA 120.0 . . ?
C2AA C3AA H3AA 120.0 . . ?
C3AA N913 C914 120.0 . . ?
N913 C914 H914 120.0 . . ?
N913 C914 C915 120.0 . . ?
C915 C914 H914 120.0 . . ?
C914 C915 H915 120.0 . . ?
C916 C915 C914 120.0 . . ?
C916 C915 H915 120.0 . . ?
C915 C916 H916 120.0 . . ?
C915 C916 C2AA 120.0 . . ?
C2AA C916 H916 120.0 . . ?
C3AA C2AA H2AA 120.0 . . ?
C916 C2AA C3AA 120.0 . . ?
C916 C2AA H2AA 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O1 C6 C5 31.5(4) . . . . ?
Ce1 O1 C6 C7 -149.8(2) . . . . ?
Ce1 O2 C20 C19 -23.8(5) . . . . ?
Ce1 O2 C20 C21 156.6(3) . . . . ?
Ce1 N1 C32 C33 -173.8(2) . . . . ?
Ce1 N1 C36 C35 173.1(2) . . . . ?
Ce1 N2 C37 C38 169.0(2) . . . . ?
Ce1 N2 C41 C40 -169.6(3) . . . . ?
Ce1 N3 C42 C43 -179.2(2) . . . . ?
Ce1 N3 C46 C45 178.4(3) . . . . ?
Ce1 N4 C47 C48 170.1(4) . . . . ?
Ce1 N4 C51 C50 -166.9(5) . . . . ?
O1 C6 C7 C8 175.1(2) . . . . ?
O1 C6 C7 C11 -7.4(3) . . . . ?
O2 C20 C21 C22 -176.8(2) . . . . ?
O2 C20 C21 C24 3.3(3) . . . . ?
N1 C32 C33 C34 0.2(5) . . . . ?
N2 C37 C38 C39 0.2(5) . . . . ?
N3 C42 C43 C44 0.9(5) . . . . ?
N4 C47 C48 C49 -3.2(8) . . . . ?
C1 C2 C3 C4 -173.0(2) . . . 2_667 ?
C1 C2 C4 C3 173.0(2) . . . 2_667 ?
C1 C5 C6 O1 3.4(3) . . . . ?
C1 C5 C6 C7 -175.34(19) . . . . ?
C1 C5 C10 C9 -179.3(2) . . . . ?
C1 C19 C20 O2 -1.4(3) . . . . ?
C1 C19 C20 C21 178.18(19) . . . . ?
C1 C19 C23 C0AA 178.6(2) . . . . ?
C2 C1 C5 C6 122.6(2) . . . . ?
C2 C1 C5 C10 -58.3(3) . . . . ?
C2 C1 C19 C20 -128.0(2) . . . . ?
C2 C1 C19 C23 52.9(3) . . . . ?
C3 C2 C4 C3 0.2(4) . . . 2_667 ?
C4 C2 C3 C4 -0.2(4) . . . 2_667 ?
C5 C1 C2 C3 -31.8(3) . . . . ?
C5 C1 C2 C4 155.7(2) . . . . ?
C5 C1 C19 C20 101.2(2) . . . . ?
C5 C1 C19 C23 -77.9(2) . . . . ?
C5 C6 C7 C8 -6.1(3) . . . . ?
C5 C6 C7 C11 171.3(2) . . . . ?
C6 C5 C10 C9 -0.3(3) . . . . ?
C6 C7 C8 C9 1.4(4) . . . . ?
C6 C7 C11 C12 62.6(3) . . . . ?
C6 C7 C11 C13 -59.4(3) . . . . ?
C6 C7 C11 C14 -177.4(2) . . . . ?
C7 C8 C9 C10 3.8(4) . . . . ?
C7 C8 C9 C15 -178.3(2) . . . . ?
C8 C7 C11 C12 -120.0(3) . . . . ?
C8 C7 C11 C13 118.0(3) . . . . ?
C8 C7 C11 C14 0.0(4) . . . . ?
C8 C9 C10 C5 -4.4(3) . . . . ?
C8 C9 C15 C16 160.9(3) . . . . ?
C8 C9 C15 C17 41.7(3) . . . . ?
C8 C9 C15 C18 -77.4(3) . . . . ?
C10 C5 C6 O1 -175.60(19) . . . . ?
C10 C5 C6 C7 5.6(3) . . . . ?
C10 C9 C15 C16 -21.4(3) . . . . ?
C10 C9 C15 C17 -140.6(3) . . . . ?
C10 C9 C15 C18 100.3(3) . . . . ?
C11 C7 C8 C9 -176.0(2) . . . . ?
C15 C9 C10 C5 177.7(2) . . . . ?
C19 C1 C2 C3 -162.0(2) . . . . ?
C19 C1 C2 C4 25.5(3) . . . . ?
C19 C1 C5 C6 -106.4(2) . . . . ?
C19 C1 C5 C10 72.6(2) . . . . ?
C19 C20 C21 C22 3.6(3) . . . . ?
C19 C20 C21 C24 -176.3(2) . . . . ?
C20 C19 C23 C0AA -0.5(3) . . . . ?
C20 C21 C22 C0AA -1.4(4) . . . . ?
C20 C21 C24 C25 58.5(3) . . . . ?
C20 C21 C24 C26 178.3(3) . . . . ?
C20 C21 C24 C27 -62.4(3) . . . . ?
C22 C0AA C23 C19 2.6(3) . . . . ?
C22 C0AA C28 C29 -69.7(3) . . . . ?
C22 C0AA C28 C30 51.0(3) . . . . ?
C22 C0AA C28 C31 171.7(3) . . . . ?
C22 C21 C24 C25 -121.4(3) . . . . ?
C22 C21 C24 C26 -1.6(4) . . . . ?
C22 C21 C24 C27 117.7(3) . . . . ?
C23 C0AA C22 C21 -1.7(4) . . . . ?
C23 C0AA C28 C29 108.9(3) . . . . ?
C23 C0AA C28 C30 -130.5(3) . . . . ?
C23 C0AA C28 C31 -9.8(4) . . . . ?
C23 C19 C20 O2 177.61(19) . . . . ?
C23 C19 C20 C21 -2.8(3) . . . . ?
C24 C21 C22 C0AA 178.5(2) . . . . ?
C28 C0AA C22 C21 176.9(2) . . . . ?
C28 C0AA C23 C19 -175.9(2) . . . . ?
C32 N1 C36 C35 -0.2(4) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
C33 C34 C35 C36 -0.2(5) . . . . ?
C34 C35 C36 N1 0.3(5) . . . . ?
C36 N1 C32 C33 -0.1(4) . . . . ?
C37 N2 C41 C40 0.8(4) . . . . ?
C37 C38 C39 C40 0.4(5) . . . . ?
C38 C39 C40 C41 -0.4(5) . . . . ?
C39 C40 C41 N2 -0.2(5) . . . . ?
C41 N2 C37 C38 -0.8(4) . . . . ?
C42 N3 C46 C45 -0.3(5) . . . . ?
C42 C43 C44 C45 -0.3(5) . . . . ?
C43 C44 C45 C46 -0.4(5) . . . . ?
C44 C45 C46 N3 0.8(5) . . . . ?
C46 N3 C42 C43 -0.5(5) . . . . ?
C47 N4 C51 C50 2.3(7) . . . . ?
C47 C48 C49 C50 1.3(9) . . . . ?
C48 C49 C50 C51 1.9(10) . . . . ?
C49 C50 C51 N4 -4.0(10) . . . . ?
C51 N4 C47 C48 1.3(6) . . . . ?
O6AA C903 C902 C901 -5.6(10) . . . . ?
C900 O6AA C903 C902 3.5(8) . . . . ?
C900 C901 C902 C903 5.4(11) . . . . ?
C903 O6AA C900 C901 0.0(8) . . . . ?
C902 C901 C900 O6AA -3.5(10) . . . . ?
N5 C52 C53 C54 1.7(5) . . . . ?
C52 N5 C56 C55 0.7(5) . . . . ?
C52 C53 C54 C55 -0.9(5) . . . . ?
C53 C54 C55 C56 0.0(4) . . . . ?
C54 C55 C56 N5 0.1(4) . . . . ?
C56 N5 C52 C53 -1.6(5) . . . . ?
N6 C57 C58 C59 -0.8(7) . . . . ?
C57 N6 C61 C60 1.8(6) . . . . ?
C57 C58 C59 C60 2.0(7) . . . . ?
C58 C59 C60 C61 -1.3(6) . . . . ?
C59 C60 C61 N6 -0.6(7) . . . . ?
C61 N6 C57 C58 -1.0(7) . . . . ?
C909 C904 C905 N906 0.0 . . . . ?
C904 C909 C908 C907 0.0 . . . . ?
C904 C905 N906 C907 0.0 . . . . ?
C905 N906 C907 C908 0.0 . . . . ?
N906 C907 C908 C909 0.0 . . . . ?
C908 C909 C904 C905 0.0 . . . . ?
C3AA N913 C914 C915 0.0 . . . . ?
N913 C3AA C2AA C916 0.0 . . . . ?
N913 C914 C915 C916 0.0 . . . . ?
C914 C915 C916 C2AA 0.0 . . . . ?
C915 C916 C2AA C3AA 0.0 . . . . ?
C2AA C3AA N913 C914 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# start Validation Reply Form
_vrf_PLAT220_p16191              
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 6.5 Ratio
RESPONSE: This is the high residue density right at the centre of Ce ion.
;
_vrf_PLAT910_p16191              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 16 Note
RESPONSE: The low angle reflections are missing due to the beamstop.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_po17001_refinalized
_database_code_depnum_ccdc_archive 'CCDC 1919088'
loop_
_audit_author_name
_audit_author_address
'Kai Wang' 'Georgia Institute of Technology'
_audit_update_record             
;
2019-07-18 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H67 I O5 Pr, 3(C4 H8 O)'
_chemical_formula_sum            'C56 H91 I O8 Pr'
_chemical_formula_weight         1160.09
_chemical_melting_point          ?
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'
I I -0.3257 6.8362 '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'
Pr Pr -2.4164 10.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.3646(9)
_cell_length_b                   15.4365(9)
_cell_length_c                   15.9168(8)
_cell_angle_alpha                95.053(4)
_cell_angle_beta                 116.088(5)
_cell_angle_gamma                115.951(6)
_cell_volume                     2858.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    120
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.153
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1206
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.0978
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35153
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.083
_diffrn_reflns_theta_min         3.396
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9601
_reflns_number_total             11813
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         2.409
_refine_diff_density_min         -2.340
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.00141(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         11813
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0976P)²+5.0312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1823
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
  C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,
 H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B),
 C55(H55A,H55B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C10(H10), C21(H21), C23(H23)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pr1 Pr 0.62337(3) 0.25932(2) 0.27307(3) 0.02654(13) Uani 1 1 d . . . . .
I1 I 0.55275(4) 0.42462(4) 0.25623(4) 0.04840(16) Uani 1 1 d . . . . .
O1 O 0.4486(4) 0.1331(3) 0.2114(3) 0.0277(8) Uani 1 1 d . . . . .
O2 O 0.6947(3) 0.1609(3) 0.3006(3) 0.0271(8) Uani 1 1 d . . . . .
O3 O 0.8227(5) 0.4134(4) 0.3339(4) 0.0466(12) Uani 1 1 d . . . . .
O4 O 0.5933(5) 0.2246(4) 0.1058(4) 0.0422(11) Uani 1 1 d . . . . .
O5 O 0.6762(5) 0.3007(4) 0.4479(4) 0.0412(11) Uani 1 1 d . . . . .
C1 C 0.5242(5) 0.0238(4) 0.3287(4) 0.0244(11) Uani 1 1 d . . . . .
H1 H 0.556948 0.097612 0.341338 0.029 Uiso 1 1 calc R . . . .
C2 C 0.5100(5) 0.0059(4) 0.4159(4) 0.0230(10) Uani 1 1 d . . . . .
C3 C 0.4091(5) -0.0153(5) 0.4108(4) 0.0276(12) Uani 1 1 d . . . . .
H3 H 0.347616 -0.025699 0.351511 0.033 Uiso 1 1 calc R . . . .
C4 C 0.6002(5) 0.0210(5) 0.5061(5) 0.0264(11) Uani 1 1 d . . . . .
H4 H 0.668053 0.035198 0.511139 0.032 Uiso 1 1 calc R . . . .
C5 C 0.4108(5) -0.0287(5) 0.2298(4) 0.0242(11) Uani 1 1 d . . . . .
C6 C 0.3755(5) 0.0307(5) 0.1783(5) 0.0254(11) Uani 1 1 d . . . . .
C7 C 0.2631(5) -0.0183(5) 0.0928(4) 0.0246(11) Uani 1 1 d . . . . .
C8 C 0.1949(5) -0.1254(5) 0.0576(5) 0.0293(12) Uani 1 1 d . . . . .
H8 H 0.122480 -0.157729 -0.000107 0.035 Uiso 1 1 calc R . . . .
C9 C 0.2298(5) -0.1865(5) 0.1047(5) 0.0283(12) Uani 1 1 d . . . . .
C10 C 0.3381(5) -0.1355(5) 0.1920(5) 0.0260(11) Uani 1 1 d . . . . .
H10 H 0.362621 -0.173936 0.226258 0.031 Uiso 1 1 calc R . . . .
C11 C 0.2143(5) 0.0447(5) 0.0433(5) 0.0295(12) Uani 1 1 d . . . . .
C12 C 0.2205(6) 0.1164(6) 0.1221(6) 0.0378(15) Uani 1 1 d . . . . .
H12A H 0.183205 0.076743 0.152274 0.057 Uiso 1 1 calc GR . . . .
H12B H 0.183082 0.150712 0.090819 0.057 Uiso 1 1 calc GR . . . .
H12C H 0.299242 0.166367 0.172320 0.057 Uiso 1 1 calc GR . . . .
C13 C 0.0877(5) -0.0249(6) -0.0425(5) 0.0357(14) Uani 1 1 d . . . . .
H13A H 0.080899 -0.071932 -0.092094 0.053 Uiso 1 1 calc GR . . . .
H13B H 0.060472 0.016651 -0.071989 0.053 Uiso 1 1 calc GR . . . .
H13C H 0.042793 -0.062814 -0.016817 0.053 Uiso 1 1 calc GR . . . .
C14 C 0.2811(6) 0.1097(6) 0.0000(5) 0.0361(14) Uani 1 1 d . . . . .
H14A H 0.358271 0.159940 0.053180 0.054 Uiso 1 1 calc GR . . . .
H14B H 0.244822 0.143728 -0.034070 0.054 Uiso 1 1 calc GR . . . .
H14C H 0.281677 0.065742 -0.046073 0.054 Uiso 1 1 calc GR . . . .
C15 C 0.0418(8) -0.3325(7) 0.0641(10) 0.067(3) Uani 1 1 d . . . . .
H15A H 0.062926 -0.308633 0.131893 0.100 Uiso 1 1 calc GR . . . .
H15B H -0.009362 -0.405773 0.036082 0.100 Uiso 1 1 calc GR . . . .
H15C H 0.004535 -0.301078 0.025951 0.100 Uiso 1 1 calc GR . . . .
C16 C 0.1167(9) -0.3449(6) -0.0453(7) 0.064(3) Uani 1 1 d . . . . .
H16A H 0.086845 -0.309376 -0.083866 0.095 Uiso 1 1 calc GR . . . .
H16B H 0.059509 -0.417069 -0.073996 0.095 Uiso 1 1 calc GR . . . .
H16C H 0.183179 -0.334332 -0.045126 0.095 Uiso 1 1 calc GR . . . .
C17 C 0.2046(8) -0.3576(6) 0.1221(7) 0.054(2) Uani 1 1 d . . . . .
H17A H 0.272483 -0.341049 0.121902 0.082 Uiso 1 1 calc GR . . . .
H17B H 0.151394 -0.430568 0.092329 0.082 Uiso 1 1 calc GR . . . .
H17C H 0.224346 -0.334714 0.189471 0.082 Uiso 1 1 calc GR . . . .
C18 C 0.6106(5) 0.0025(5) 0.3243(4) 0.0234(11) Uani 1 1 d . . . . .
C19 C 0.6955(5) 0.0771(4) 0.3104(4) 0.0229(11) Uani 1 1 d . . . . .
C20 C 0.7779(5) 0.0580(5) 0.3115(4) 0.0260(11) Uani 1 1 d . . . . .
C21 C 0.7686(5) -0.0340(5) 0.3180(5) 0.0282(12) Uani 1 1 d . . . . .
H21 H 0.822400 -0.045881 0.316739 0.034 Uiso 1 1 calc R . . . .
C22 C 0.6822(5) -0.1114(5) 0.3267(5) 0.0291(12) Uani 1 1 d . . . . .
C23 C 0.6063(5) -0.0888(5) 0.3321(5) 0.0271(11) Uani 1 1 d . . . . .
H23 H 0.550681 -0.135935 0.341220 0.033 Uiso 1 1 calc R . . . .
C24 C 0.8780(5) 0.1404(5) 0.3079(5) 0.0317(13) Uani 1 1 d . . . . .
C25 C 0.9596(6) 0.1061(6) 0.3112(6) 0.0377(15) Uani 1 1 d . . . . .
H25A H 0.992898 0.094808 0.372823 0.057 Uiso 1 1 calc GR . . . .
H25B H 1.019197 0.158688 0.306553 0.057 Uiso 1 1 calc GR . . . .
H25C H 0.917520 0.043617 0.256291 0.057 Uiso 1 1 calc GR . . . .
C26 C 0.9493(6) 0.2382(5) 0.3995(5) 0.0374(14) Uani 1 1 d . . . . .
H26A H 0.902413 0.264344 0.397978 0.056 Uiso 1 1 calc GR . . . .
H26B H 1.013130 0.289149 0.398493 0.056 Uiso 1 1 calc GR . . . .
H26C H 0.976759 0.222287 0.459215 0.056 Uiso 1 1 calc GR . . . .
C27 C 0.8344(6) 0.1649(5) 0.2113(5) 0.0334(13) Uani 1 1 d . . . . .
H27A H 0.791272 0.103729 0.154677 0.050 Uiso 1 1 calc GR . . . .
H27B H 0.898361 0.216342 0.210824 0.050 Uiso 1 1 calc GR . . . .
H27C H 0.786260 0.190058 0.208304 0.050 Uiso 1 1 calc GR . . . .
C28 C 0.6791(6) -0.2110(6) 0.3352(6) 0.0372(15) Uani 1 1 d . . . . .
C29 C 0.6766(13) -0.2647(8) 0.2469(10) 0.077(4) Uani 1 1 d . . . . .
H29A H 0.609423 -0.281574 0.185435 0.116 Uiso 1 1 calc GR . . . .
H29B H 0.675041 -0.326494 0.253636 0.116 Uiso 1 1 calc GR . . . .
H29C H 0.743598 -0.219592 0.246716 0.116 Uiso 1 1 calc GR . . . .
C30 C 0.7866(9) -0.1861(8) 0.4306(8) 0.062(2) Uani 1 1 d . . . . .
H30A H 0.853021 -0.135803 0.432409 0.093 Uiso 1 1 calc GR . . . .
H30B H 0.788166 -0.247426 0.432324 0.093 Uiso 1 1 calc GR . . . .
H30C H 0.786433 -0.159331 0.487272 0.093 Uiso 1 1 calc GR . . . .
C31 C 0.5742(8) -0.2876(6) 0.3345(8) 0.056(2) Uani 1 1 d . . . . .
H31A H 0.581212 -0.262889 0.396038 0.084 Uiso 1 1 calc GR . . . .
H31B H 0.568277 -0.352715 0.327368 0.084 Uiso 1 1 calc GR . . . .
H31C H 0.506847 -0.295652 0.279725 0.084 Uiso 1 1 calc GR . . . .
C32 C 0.8697(9) 0.5157(7) 0.3959(8) 0.058(2) Uani 1 1 d . . . . .
H32A H 0.943000 0.540081 0.455873 0.069 Uiso 1 1 calc R . . . .
H32B H 0.818095 0.516530 0.414943 0.069 Uiso 1 1 calc R . . . .
C33 C 0.8838(9) 0.5820(7) 0.3325(8) 0.062(2) Uani 1 1 d . . . . .
H33A H 0.949551 0.651302 0.373251 0.075 Uiso 1 1 calc R . . . .
H33B H 0.816002 0.584898 0.295456 0.075 Uiso 1 1 calc R . . . .
C34 C 0.9019(8) 0.5270(6) 0.2613(7) 0.053(2) Uani 1 1 d . . . . .
H34A H 0.847260 0.511948 0.192183 0.064 Uiso 1 1 calc R . . . .
H34B H 0.978799 0.568684 0.275011 0.064 Uiso 1 1 calc R . . . .
C35 C 0.8826(7) 0.4285(7) 0.2835(7) 0.055(2) Uani 1 1 d . . . . .
H35A H 0.837666 0.370830 0.222025 0.066 Uiso 1 1 calc R . . . .
H35B H 0.955238 0.434648 0.325300 0.066 Uiso 1 1 calc R . . . .
C36 C 0.5865(10) 0.2873(9) 0.0414(8) 0.064(3) Uani 1 1 d . . . . .
H36A H 0.661765 0.344215 0.062368 0.077 Uiso 1 1 calc R . . . .
H36B H 0.538967 0.313398 0.039987 0.077 Uiso 1 1 calc R . . . .
C37 C 0.5305(12) 0.2072(14) -0.0606(8) 0.103(5) Uani 1 1 d . . . . .
H37A H 0.450108 0.183719 -0.101550 0.124 Uiso 1 1 calc R . . . .
H37B H 0.567561 0.238062 -0.095339 0.124 Uiso 1 1 calc R . . . .
C38 C 0.5423(16) 0.1235(11) -0.0443(11) 0.121(7) Uani 1 1 d . . . . .
H38A H 0.613135 0.134555 -0.036277 0.145 Uiso 1 1 calc R . . . .
H38B H 0.478681 0.060124 -0.099491 0.145 Uiso 1 1 calc R . . . .
C39 C 0.5431(7) 0.1198(7) 0.0463(6) 0.0485(19) Uani 1 1 d . . . . .
H39A H 0.588259 0.092182 0.082045 0.058 Uiso 1 1 calc R . . . .
H39B H 0.465803 0.076570 0.031128 0.058 Uiso 1 1 calc R . . . .
C40 C 0.6004(8) 0.3014(8) 0.4790(7) 0.052(2) Uani 1 1 d . . . . .
H40A H 0.521252 0.248958 0.428941 0.062 Uiso 1 1 calc R . . . .
H40B H 0.607816 0.367750 0.489597 0.062 Uiso 1 1 calc R . . . .
C41 C 0.6379(8) 0.2794(7) 0.5753(7) 0.0504(19) Uani 1 1 d . . . . .
H41A H 0.597412 0.206256 0.563064 0.061 Uiso 1 1 calc R . . . .
H41B H 0.626279 0.313677 0.619783 0.061 Uiso 1 1 calc R . . . .
C42 C 0.7648(9) 0.3238(9) 0.6173(7) 0.063(2) Uani 1 1 d . . . . .
H42A H 0.808956 0.397524 0.651181 0.075 Uiso 1 1 calc R . . . .
H42B H 0.793636 0.292414 0.663792 0.075 Uiso 1 1 calc R . . . .
C43 C 0.7701(8) 0.2981(8) 0.5272(6) 0.052(2) Uani 1 1 d . . . . .
H43A H 0.842999 0.348401 0.537442 0.062 Uiso 1 1 calc R . . . .
H43B H 0.759021 0.230499 0.511782 0.062 Uiso 1 1 calc R . . . .
C140 C 0.1495(5) -0.3036(5) 0.0618(5) 0.0332(13) Uani 1 1 d . . . . .
O6 O 0.6981(8) 0.4905(7) 0.0005(7) 0.084(3) Uani 1 1 d . . . . .
C44 C 0.6328(13) 0.5211(11) 0.0217(12) 0.087(4) Uani 1 1 d . . . . .
H44A H 0.634969 0.509031 0.081185 0.104 Uiso 1 1 calc R . . . .
H44B H 0.553672 0.483295 -0.033647 0.104 Uiso 1 1 calc R . . . .
C45 C 0.6888(11) 0.6349(9) 0.0374(9) 0.072(3) Uani 1 1 d . . . . .
H45A H 0.744269 0.675783 0.107627 0.087 Uiso 1 1 calc R . . . .
H45B H 0.632067 0.653727 0.011910 0.087 Uiso 1 1 calc R . . . .
C46 C 0.7475(8) 0.6496(7) -0.0217(8) 0.058(2) Uani 1 1 d . . . . .
H46A H 0.717046 0.674397 -0.074556 0.069 Uiso 1 1 calc R . . . .
H46B H 0.829641 0.697143 0.021460 0.069 Uiso 1 1 calc R . . . .
C47 C 0.7181(9) 0.5415(8) -0.0638(9) 0.064(2) Uani 1 1 d . . . . .
H47A H 0.650420 0.506345 -0.130711 0.077 Uiso 1 1 calc R . . . .
H47B H 0.781050 0.543852 -0.066260 0.077 Uiso 1 1 calc R . . . .
O7 O 1.0770(9) 0.8270(6) 0.3671(7) 0.090(3) Uani 1 1 d . . . . .
C48 C 1.051(2) 0.8062(12) 0.2712(11) 0.151(10) Uani 1 1 d . . . . .
H48A H 0.971734 0.750768 0.227544 0.181 Uiso 1 1 calc R . . . .
H48B H 1.097862 0.782290 0.265446 0.181 Uiso 1 1 calc R . . . .
C49 C 1.0685(12) 0.8909(9) 0.2378(9) 0.079(3) Uani 1 1 d . . . . .
H49A H 0.996188 0.879964 0.186747 0.095 Uiso 1 1 calc R . . . .
H49B H 1.117139 0.902726 0.211341 0.095 Uiso 1 1 calc R . . . .
C50 C 1.1258(9) 0.9794(8) 0.3303(8) 0.063(2) Uani 1 1 d . . . . .
H50A H 1.096461 1.024033 0.315700 0.076 Uiso 1 1 calc R . . . .
H50B H 1.208105 1.019357 0.360381 0.076 Uiso 1 1 calc R . . . .
C51 C 1.0947(9) 0.9263(9) 0.3978(8) 0.066(3) Uani 1 1 d . . . . .
H51A H 1.156251 0.964684 0.467144 0.080 Uiso 1 1 calc R . . . .
H51B H 1.025622 0.920102 0.389652 0.080 Uiso 1 1 calc R . . . .
O8 O 0.7836(16) 0.5681(12) 0.6362(11) 0.155(6) Uani 1 1 d . . . . .
C52 C 0.7260(18) 0.6067(13) 0.5743(14) 0.120(6) Uani 1 1 d . . . . .
H52A H 0.661748 0.552412 0.511192 0.145 Uiso 1 1 calc R . . . .
H52B H 0.776845 0.659813 0.561035 0.145 Uiso 1 1 calc R . . . .
C53 C 0.686(3) 0.649(3) 0.622(2) 0.26(2) Uani 1 1 d . . . . .
H53A H 0.605653 0.601052 0.596873 0.314 Uiso 1 1 calc R . . . .
H53B H 0.696672 0.713206 0.613314 0.314 Uiso 1 1 calc R . . . .
C54 C 0.760(3) 0.664(2) 0.729(2) 0.191(13) Uani 1 1 d . . . . .
H54A H 0.833066 0.729173 0.762629 0.229 Uiso 1 1 calc R . . . .
H54B H 0.722653 0.660529 0.765493 0.229 Uiso 1 1 calc R . . . .
C55 C 0.775(3) 0.580(2) 0.7190(15) 0.206(15) Uani 1 1 d . . . . .
H55A H 0.843191 0.593157 0.778182 0.247 Uiso 1 1 calc R . . . .
H55B H 0.709335 0.517773 0.709334 0.247 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 I1 3.1697(5) . ?
Pr1 O1 2.176(4) . ?
Pr1 O2 2.202(4) . ?
Pr1 O3 2.567(5) . ?
Pr1 O4 2.458(5) . ?
Pr1 O5 2.461(5) . ?
O1 C6 1.348(7) . ?
O2 C19 1.323(7) . ?
O3 C32 1.446(10) . ?
O3 C35 1.427(11) . ?
O4 C36 1.471(9) . ?
O4 C39 1.451(10) . ?
O5 C40 1.456(9) . ?
O5 C43 1.461(10) . ?
C1 H1 0.9800 . ?
C1 C2 1.526(7) . ?
C1 C5 1.516(8) . ?
C1 C18 1.529(7) . ?
C2 C3 1.400(8) . ?
C2 C4 1.395(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(8) 2_656 ?
C4 H4 0.9300 . ?
C5 C6 1.408(8) . ?
C5 C10 1.395(8) . ?
C6 C7 1.420(8) . ?
C7 C8 1.396(9) . ?
C7 C11 1.544(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.397(9) . ?
C9 C10 1.395(9) . ?
C9 C140 1.532(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.536(9) . ?
C11 C13 1.543(9) . ?
C11 C14 1.541(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C140 1.533(11) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C140 1.528(11) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C140 1.541(10) . ?
C18 C19 1.434(8) . ?
C18 C23 1.401(8) . ?
C19 C20 1.414(7) . ?
C20 C21 1.382(9) . ?
C20 C24 1.538(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.418(9) . ?
C22 C23 1.388(8) . ?
C22 C28 1.537(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.543(8) . ?
C24 C26 1.539(10) . ?
C24 C27 1.540(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.543(11) . ?
C28 C30 1.523(11) . ?
C28 C31 1.521(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.514(13) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.548(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.522(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.547(18) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.41(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.442(13) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.510(12) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.523(13) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.501(11) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
O6 C44 1.423(13) . ?
O6 C47 1.403(12) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.516(16) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.535(13) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.521(13) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
O7 C48 1.363(15) . ?
O7 C51 1.432(14) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.416(16) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.503(15) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.522(14) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
O8 C52 1.38(2) . ?
O8 C55 1.39(2) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.43(3) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.50(3) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.42(3) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pr1 I1 92.77(10) . . ?
O1 Pr1 O2 93.93(15) . . ?
O1 Pr1 O3 175.22(17) . . ?
O1 Pr1 O4 89.70(18) . . ?
O1 Pr1 O5 95.84(17) . . ?
O2 Pr1 I1 172.55(12) . . ?
O2 Pr1 O3 89.55(16) . . ?
O2 Pr1 O4 88.66(17) . . ?
O2 Pr1 O5 87.66(16) . . ?
O3 Pr1 I1 83.95(12) . . ?
O4 Pr1 I1 94.63(12) . . ?
O4 Pr1 O3 87.10(19) . . ?
O4 Pr1 O5 173.54(17) . . ?
O5 Pr1 I1 88.42(12) . . ?
O5 Pr1 O3 87.57(18) . . ?
C6 O1 Pr1 147.2(4) . . ?
C19 O2 Pr1 156.5(4) . . ?
C32 O3 Pr1 124.0(5) . . ?
C35 O3 Pr1 126.2(5) . . ?
C35 O3 C32 104.7(6) . . ?
C36 O4 Pr1 129.0(5) . . ?
C39 O4 Pr1 118.8(5) . . ?
C39 O4 C36 109.7(7) . . ?
C40 O5 Pr1 123.5(5) . . ?
C40 O5 C43 110.6(6) . . ?
C43 O5 Pr1 123.7(4) . . ?
C2 C1 H1 105.4 . . ?
C2 C1 C18 113.9(5) . . ?
C5 C1 H1 105.4 . . ?
C5 C1 C2 112.8(5) . . ?
C5 C1 C18 112.9(5) . . ?
C18 C1 H1 105.4 . . ?
C3 C2 C1 120.2(5) . . ?
C4 C2 C1 121.6(5) . . ?
C4 C2 C3 117.9(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(5) 2_656 . ?
C4 C3 H3 119.7 2_656 . ?
C2 C4 C3 121.5(5) . 2_656 ?
C2 C4 H4 119.3 . . ?
C3 C4 H4 119.3 2_656 . ?
C6 C5 C1 119.8(5) . . ?
C10 C5 C1 120.4(5) . . ?
C10 C5 C6 119.6(5) . . ?
O1 C6 C5 119.5(5) . . ?
O1 C6 C7 121.1(5) . . ?
C5 C6 C7 119.3(5) . . ?
C6 C7 C11 121.2(5) . . ?
C8 C7 C6 118.3(5) . . ?
C8 C7 C11 120.4(5) . . ?
C7 C8 H8 118.3 . . ?
C7 C8 C9 123.3(6) . . ?
C9 C8 H8 118.3 . . ?
C8 C9 C140 120.2(6) . . ?
C10 C9 C8 116.9(6) . . ?
C10 C9 C140 122.9(6) . . ?
C5 C10 H10 118.8 . . ?
C9 C10 C5 122.3(5) . . ?
C9 C10 H10 118.8 . . ?
C12 C11 C7 108.5(5) . . ?
C12 C11 C13 107.7(5) . . ?
C12 C11 C14 109.1(6) . . ?
C13 C11 C7 111.7(5) . . ?
C14 C11 C7 112.2(5) . . ?
C14 C11 C13 107.5(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C140 C15 H15A 109.5 . . ?
C140 C15 H15B 109.5 . . ?
C140 C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C140 C16 H16A 109.5 . . ?
C140 C16 H16B 109.5 . . ?
C140 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C140 C17 H17A 109.5 . . ?
C140 C17 H17B 109.5 . . ?
C140 C17 H17C 109.5 . . ?
C19 C18 C1 118.8(5) . . ?
C23 C18 C1 120.8(5) . . ?
C23 C18 C19 120.4(5) . . ?
O2 C19 C18 118.5(5) . . ?
O2 C19 C20 123.6(5) . . ?
C20 C19 C18 117.8(5) . . ?
C19 C20 C24 119.9(5) . . ?
C21 C20 C19 119.2(5) . . ?
C21 C20 C24 120.9(5) . . ?
C20 C21 H21 117.9 . . ?
C20 C21 C22 124.1(5) . . ?
C22 C21 H21 117.9 . . ?
C21 C22 C28 120.8(5) . . ?
C23 C22 C21 115.9(5) . . ?
C23 C22 C28 123.2(6) . . ?
C18 C23 H23 118.8 . . ?
C22 C23 C18 122.3(6) . . ?
C22 C23 H23 118.8 . . ?
C20 C24 C25 112.2(6) . . ?
C20 C24 C26 109.3(5) . . ?
C20 C24 C27 111.1(5) . . ?
C26 C24 C25 107.0(5) . . ?
C26 C24 C27 110.1(6) . . ?
C27 C24 C25 107.0(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 C29 110.7(6) . . ?
C30 C28 C22 109.7(6) . . ?
C30 C28 C29 107.5(8) . . ?
C31 C28 C22 112.4(5) . . ?
C31 C28 C29 107.1(8) . . ?
C31 C28 C30 109.3(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C32 H32A 110.7 . . ?
O3 C32 H32B 110.7 . . ?
O3 C32 C33 105.4(8) . . ?
H32A C32 H32B 108.8 . . ?
C33 C32 H32A 110.7 . . ?
C33 C32 H32B 110.7 . . ?
C32 C33 H33A 111.1 . . ?
C32 C33 H33B 111.1 . . ?
C32 C33 C34 103.6(7) . . ?
H33A C33 H33B 109.0 . . ?
C34 C33 H33A 111.1 . . ?
C34 C33 H33B 111.1 . . ?
C33 C34 H34A 111.0 . . ?
C33 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
C35 C34 C33 103.9(8) . . ?
C35 C34 H34A 111.0 . . ?
C35 C34 H34B 111.0 . . ?
O3 C35 C34 106.9(7) . . ?
O3 C35 H35A 110.3 . . ?
O3 C35 H35B 110.3 . . ?
C34 C35 H35A 110.3 . . ?
C34 C35 H35B 110.3 . . ?
H35A C35 H35B 108.6 . . ?
O4 C36 H36A 111.6 . . ?
O4 C36 H36B 111.6 . . ?
O4 C36 C37 100.9(9) . . ?
H36A C36 H36B 109.4 . . ?
C37 C36 H36A 111.6 . . ?
C37 C36 H36B 111.6 . . ?
C36 C37 H37A 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 C36 108.7(9) . . ?
C38 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
C37 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
C37 C38 C39 104.6(12) . . ?
H38A C38 H38B 108.9 . . ?
C39 C38 H38A 110.8 . . ?
C39 C38 H38B 110.8 . . ?
O4 C39 H39A 110.4 . . ?
O4 C39 H39B 110.4 . . ?
C38 C39 O4 106.6(9) . . ?
C38 C39 H39A 110.4 . . ?
C38 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
O5 C40 H40A 110.7 . . ?
O5 C40 H40B 110.7 . . ?
O5 C40 C41 105.3(6) . . ?
H40A C40 H40B 108.8 . . ?
C41 C40 H40A 110.7 . . ?
C41 C40 H40B 110.7 . . ?
C40 C41 H41A 111.4 . . ?
C40 C41 H41B 111.4 . . ?
C40 C41 C42 102.0(7) . . ?
H41A C41 H41B 109.2 . . ?
C42 C41 H41A 111.4 . . ?
C42 C41 H41B 111.4 . . ?
C41 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
H42A C42 H42B 109.0 . . ?
C43 C42 C41 104.1(7) . . ?
C43 C42 H42A 110.9 . . ?
C43 C42 H42B 110.9 . . ?
O5 C43 C42 103.8(7) . . ?
O5 C43 H43A 111.0 . . ?
O5 C43 H43B 111.0 . . ?
C42 C43 H43A 111.0 . . ?
C42 C43 H43B 111.0 . . ?
H43A C43 H43B 109.0 . . ?
C9 C140 C15 109.3(6) . . ?
C9 C140 C17 112.5(6) . . ?
C15 C140 C17 107.4(7) . . ?
C16 C140 C9 110.2(6) . . ?
C16 C140 C15 110.0(8) . . ?
C16 C140 C17 107.3(7) . . ?
C47 O6 C44 103.9(8) . . ?
O6 C44 H44A 110.7 . . ?
O6 C44 H44B 110.7 . . ?
O6 C44 C45 105.1(10) . . ?
H44A C44 H44B 108.8 . . ?
C45 C44 H44A 110.7 . . ?
C45 C44 H44B 110.7 . . ?
C44 C45 H45A 111.0 . . ?
C44 C45 H45B 111.0 . . ?
C44 C45 C46 103.9(8) . . ?
H45A C45 H45B 109.0 . . ?
C46 C45 H45A 111.0 . . ?
C46 C45 H45B 111.0 . . ?
C45 C46 H46A 111.3 . . ?
C45 C46 H46B 111.3 . . ?
H46A C46 H46B 109.2 . . ?
C47 C46 C45 102.4(8) . . ?
C47 C46 H46A 111.3 . . ?
C47 C46 H46B 111.3 . . ?
O6 C47 C46 106.4(9) . . ?
O6 C47 H47A 110.5 . . ?
O6 C47 H47B 110.5 . . ?
C46 C47 H47A 110.5 . . ?
C46 C47 H47B 110.5 . . ?
H47A C47 H47B 108.6 . . ?
C48 O7 C51 106.5(9) . . ?
O7 C48 H48A 108.7 . . ?
O7 C48 H48B 108.7 . . ?
O7 C48 C49 114.3(12) . . ?
H48A C48 H48B 107.6 . . ?
C49 C48 H48A 108.7 . . ?
C49 C48 H48B 108.7 . . ?
C48 C49 H49A 111.0 . . ?
C48 C49 H49B 111.0 . . ?
C48 C49 C50 103.7(10) . . ?
H49A C49 H49B 109.0 . . ?
C50 C49 H49A 111.0 . . ?
C50 C49 H49B 111.0 . . ?
C49 C50 H50A 111.2 . . ?
C49 C50 H50B 111.2 . . ?
C49 C50 C51 102.9(9) . . ?
H50A C50 H50B 109.1 . . ?
C51 C50 H50A 111.2 . . ?
C51 C50 H50B 111.2 . . ?
O7 C51 C50 105.4(8) . . ?
O7 C51 H51A 110.7 . . ?
O7 C51 H51B 110.7 . . ?
C50 C51 H51A 110.7 . . ?
C50 C51 H51B 110.7 . . ?
H51A C51 H51B 108.8 . . ?
C52 O8 C55 107.2(16) . . ?
O8 C52 H52A 109.9 . . ?
O8 C52 H52B 109.9 . . ?
O8 C52 C53 108.7(17) . . ?
H52A C52 H52B 108.3 . . ?
C53 C52 H52A 109.9 . . ?
C53 C52 H52B 109.9 . . ?
C52 C53 H53A 111.3 . . ?
C52 C53 H53B 111.3 . . ?
C52 C53 C54 102.2(18) . . ?
H53A C53 H53B 109.2 . . ?
C54 C53 H53A 111.3 . . ?
C54 C53 H53B 111.3 . . ?
C53 C54 H54A 111.6 . . ?
C53 C54 H54B 111.6 . . ?
H54A C54 H54B 109.4 . . ?
C55 C54 C53 101(2) . . ?
C55 C54 H54A 111.6 . . ?
C55 C54 H54B 111.6 . . ?
O8 C55 C54 106.4(17) . . ?
O8 C55 H55A 110.4 . . ?
O8 C55 H55B 110.4 . . ?
C54 C55 H55A 110.4 . . ?
C54 C55 H55B 110.4 . . ?
H55A C55 H55B 108.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p15164peakhunting_monoclinic
_database_code_depnum_ccdc_archive 'CCDC 1919083'
loop_
_audit_author_name
_audit_author_address
'Kai Wang'
;Georgia Institute of Technology
United States of America
;
_audit_update_record             
;
2019-07-18 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_audit_creation_date             2019-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H156 Ce2 K O12, C28 H56 K O7, 4(C4 H8 O)'
_chemical_formula_sum            'C164 H244 Ce2 K2 O23'
_chemical_formula_weight         2942.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C156 H186 O12 Ce4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.6636(3)
_cell_length_b                   33.2740(6)
_cell_length_c                   27.8553(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.6191(17)
_cell_angle_gamma                90
_cell_volume                     16354.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25034
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.4620
_cell_measurement_theta_min      3.1180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6264
_exptl_crystal_size_max          0.5196
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.0561
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            113941
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         3.049
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   25.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767  -99.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   25.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767  -99.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega  -93.00  -34.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767 -179.0000  120.0000 59

#__ type_ start__ end____ width___ exp.time_
  4 omega  -43.00   55.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767   38.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
  5 omega  -90.00   56.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767    0.0000   30.0000 146

#__ type_ start__ end____ width___ exp.time_
  6 omega  -90.00   56.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767    0.0000 -120.0000 146

#__ type_ start__ end____ width___ exp.time_
  7 omega  -86.00  -61.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767  -57.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   25.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767  -99.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00   25.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767  -99.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
 10 omega  -25.00   62.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330  -99.0000  120.0000 87

#__ type_ start__ end____ width___ exp.time_
 11 omega  -25.00   62.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330  -99.0000  -60.0000 87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0019867000
_diffrn_orient_matrix_UB_12      0.0037097000
_diffrn_orient_matrix_UB_13      -0.0249879000
_diffrn_orient_matrix_UB_21      -0.0398351000
_diffrn_orient_matrix_UB_22      0.0027663000
_diffrn_orient_matrix_UB_23      -0.0018524000
_diffrn_orient_matrix_UB_31      0.0049330000
_diffrn_orient_matrix_UB_32      0.0208114000
_diffrn_orient_matrix_UB_33      0.0047010000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10626
_reflns_number_total             13888
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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)'
_refine_diff_density_max         1.563
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         13888
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0859
_refine_ls_restrained_S_all      1.205
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+276.0661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1785
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H34A,H34B,H34C} of C340, All C(H,H) groups, All C(H,H,H,
  H) groups
 At 1.5 times of:
  {H12A,H12B,H12C} of C121, {H12D,H12E,H12F} of C122, {H22A,H22B,H22C} of
  C221, {H24A,H24B,H24C} of C240, {H32G,H32H,H32I} of C323, {H32D,H32E,H32F} of
  C322, {H12G,H12H,H12I} of C123, {H44A,H44B,H44C} of C440, {H22D,H22E,H22F} of
  C222, {H32A,H32B,H32C} of C321, {H22G,H22H,H22I} of C223, {H42D,H42E,H42F} of
  C422, {H42G,H42H,H42I} of C423, {H14A,H14B,H14C} of C140, {H42A,H42B,H42C} of
  C421
2. Restrained distances
 C69-C68
 1.44 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O7, C58, C59, C60, C61
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O8, C62, C63, C64, C65
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O12, C76, C77, C78, C79
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O11, C72, C73, C74, C75
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O10, C68, C69, C70, C71
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C72, C73, C74, C75, O11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C79, O12, C76, C77, C78
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C59, C60, C61, C58, O7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H55A(0.5) H55B(0.5) H55C(0.5) H55D(0.5) C56B(0.5) H56A(0.5)
 H56B(0.5) C56A(0.5) H56C(0.5) H56D(0.5) H57C(0.5) H57D(0.5) H57B(0.5) H57A(0.5)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C8(H8)
5.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,
 H54B), C55(H55A,H55B), C55(H55C,H55D), C56B(H56A,H56B), C56A(H56C,H56D),
 C57(H57C,H57D), C57(H57B,H57A), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B),
  C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,
 H65B), C66(H66A,H66B), C67(H67A,H67B), C72(H72A,H72B), C73(H73A,H73B),
 C74(H74A,H74B), C75(H75A,H75B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
  C71(H71A,H71B), C76(H76A,H76B), C77(H77B,H77A), C78(H78A,H78B), C79(H79A,H79B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C13(H13), C15(H15), C23(H23), C25(H25),
 C33(H33), C35(H35), C43(H43), C45(H45)
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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.56340(2) 0.84578(2) 0.42897(2) 0.02651(12) Uani 1 1 d . . . . .
K1 K 0.500000 0.86765(7) 0.250000 0.0349(5) Uani 1 2 d S T P . .
O1 O 0.6920(2) 0.84949(14) 0.41616(16) 0.0261(10) Uani 1 1 d . . . . .
O2 O 0.5532(3) 0.78280(13) 0.40151(17) 0.0293(11) Uani 1 1 d . . . . .
O3 O 0.4599(2) 0.88166(13) 0.14475(17) 0.0269(11) Uani 1 1 d . . . . .
O4 O 0.5595(2) 0.84202(14) 0.04391(15) 0.0240(10) Uani 1 1 d . . . . .
O5 O 0.5607(3) 0.90979(16) 0.4813(2) 0.0458(14) Uani 1 1 d . . . . .
O6 O 0.6175(3) 0.81612(18) 0.50879(19) 0.0462(15) Uani 1 1 d . . . . .
C1 C 0.6679(3) 0.7963(2) 0.3372(2) 0.0217(14) Uani 1 1 d . . . . .
H1 H 0.632009 0.814505 0.353424 0.026 Uiso 1 1 calc R . . . .
C2 C 0.6581(3) 0.80667(19) 0.2839(2) 0.0216(14) Uani 1 1 d . . . . .
C3 C 0.6906(3) 0.8423(2) 0.2670(2) 0.0245(14) Uani 1 1 d . . . . .
H3 H 0.723267 0.857534 0.288123 0.029 Uiso 1 1 calc R . . . .
C4 C 0.6763(4) 0.85565(19) 0.2210(2) 0.0244(15) Uani 1 1 d . . . . .
H4 H 0.699423 0.879835 0.210942 0.029 Uiso 1 1 calc R . . . .
C5 C 0.6289(3) 0.83480(19) 0.1884(2) 0.0199(14) Uani 1 1 d . . . . .
C6 C 0.5966(4) 0.79961(19) 0.2050(2) 0.0225(15) Uani 1 1 d . . . . .
H6 H 0.563692 0.784666 0.183797 0.027 Uiso 1 1 calc R . . . .
C7 C 0.6106(4) 0.7856(2) 0.2514(2) 0.0237(15) Uani 1 1 d . . . . .
H7 H 0.587678 0.761289 0.261136 0.028 Uiso 1 1 calc R . . . .
C8 C 0.6079(3) 0.8507(2) 0.1385(2) 0.0217(14) Uani 1 1 d . . . . .
H8 H 0.559141 0.837324 0.128285 0.026 Uiso 1 1 calc R . . . .
C11 C 0.7535(4) 0.8355(2) 0.3966(2) 0.0253(16) Uani 1 1 d . . . . .
C12 C 0.8282(4) 0.8478(2) 0.4128(2) 0.0271(15) Uani 1 1 d . . . . .
C13 C 0.8894(4) 0.8302(2) 0.3914(3) 0.0379(19) Uani 1 1 d . . . . .
H13 H 0.938932 0.837547 0.402971 0.045 Uiso 1 1 calc R . . . .
C14 C 0.8829(4) 0.8028(3) 0.3543(3) 0.040(2) Uani 1 1 d . . . . .
C15 C 0.8101(4) 0.7926(2) 0.3374(3) 0.0342(18) Uani 1 1 d . . . . .
H15 H 0.804005 0.774434 0.311180 0.041 Uiso 1 1 calc R . . . .
C16 C 0.7463(4) 0.8081(2) 0.3577(2) 0.0232(15) Uani 1 1 d . . . . .
C21 C 0.5842(4) 0.74975(19) 0.3828(2) 0.0222(15) Uani 1 1 d . . . . .
C22 C 0.5597(4) 0.7105(2) 0.3946(3) 0.0280(16) Uani 1 1 d . . . . .
C23 C 0.5990(4) 0.6783(2) 0.3771(3) 0.0314(17) Uani 1 1 d . . . . .
H23 H 0.584035 0.652004 0.386142 0.038 Uiso 1 1 calc R . . . .
C24 C 0.6593(5) 0.6819(2) 0.3469(3) 0.0363(18) Uani 1 1 d . . . . .
C25 C 0.6794(4) 0.7203(2) 0.3336(3) 0.0312(17) Uani 1 1 d . . . . .
H25 H 0.718901 0.723628 0.311896 0.037 Uiso 1 1 calc R . . . .
C26 C 0.6437(4) 0.7541(2) 0.3507(2) 0.0240(15) Uani 1 1 d . . . . .
C31 C 0.5156(4) 0.9088(2) 0.1469(2) 0.0239(15) Uani 1 1 d . . . . .
C32 C 0.5014(4) 0.9502(2) 0.1566(3) 0.0305(17) Uani 1 1 d . . . . .
C33 C 0.5635(4) 0.9761(2) 0.1565(3) 0.0350(18) Uani 1 1 d . . . . .
H33 H 0.554974 1.003785 0.162728 0.042 Uiso 1 1 calc R . . . .
C34 C 0.6364(4) 0.9642(2) 0.1478(3) 0.0358(18) Uani 1 1 d . . . . .
C35 C 0.6487(4) 0.9237(2) 0.1395(3) 0.0286(16) Uani 1 1 d . . . . .
H35 H 0.698303 0.914890 0.132957 0.034 Uiso 1 1 calc R . . . .
C36 C 0.5909(4) 0.8956(2) 0.1405(2) 0.0232(15) Uani 1 1 d . . . . .
C41 C 0.6340(3) 0.83724(19) 0.0520(2) 0.0220(15) Uani 1 1 d . . . . .
C42 C 0.6843(4) 0.8287(2) 0.0152(3) 0.0293(16) Uani 1 1 d . . . . .
C43 C 0.7614(4) 0.8251(2) 0.0284(3) 0.0314(17) Uani 1 1 d . . . . .
H43 H 0.795603 0.819562 0.003882 0.038 Uiso 1 1 calc R . . . .
C44 C 0.7905(4) 0.8290(2) 0.0749(3) 0.0331(17) Uani 1 1 d . . . . .
C45 C 0.7407(4) 0.8368(2) 0.1107(3) 0.0299(17) Uani 1 1 d . . . . .
H45 H 0.759642 0.839438 0.142976 0.036 Uiso 1 1 calc R . . . .
C46 C 0.6633(3) 0.84073(19) 0.1002(2) 0.0212(14) Uani 1 1 d . . . . .
C50 C 0.4922(5) 0.9334(2) 0.4831(3) 0.049(2) Uani 1 1 d . . . . .
H50A H 0.446719 0.916370 0.477626 0.058 Uiso 1 1 calc R . . . .
H50B H 0.491403 0.955024 0.458586 0.058 Uiso 1 1 calc R . . . .
C51 C 0.4955(6) 0.9510(3) 0.5336(4) 0.065(3) Uani 1 1 d . . . . .
H51A H 0.471112 0.977757 0.533945 0.077 Uiso 1 1 calc R . . . .
H51B H 0.469922 0.933047 0.556130 0.077 Uiso 1 1 calc R . . . .
C52 C 0.5777(7) 0.9540(4) 0.5464(5) 0.095(4) Uani 1 1 d . . . . .
H52A H 0.594259 0.982393 0.545414 0.114 Uiso 1 1 calc R . . . .
H52B H 0.588570 0.943494 0.579253 0.114 Uiso 1 1 calc R . . . .
C53 C 0.6180(6) 0.9300(3) 0.5110(4) 0.065(3) Uani 1 1 d . . . . .
H53A H 0.649172 0.947598 0.491223 0.078 Uiso 1 1 calc R . . . .
H53B H 0.651705 0.910082 0.527646 0.078 Uiso 1 1 calc R . . . .
C54 C 0.6744(5) 0.7846(3) 0.5067(3) 0.046(2) Uani 1 1 d . . . . .
H54A H 0.719217 0.794509 0.490167 0.055 Uiso 1 1 calc R . . . .
H54B H 0.653449 0.761061 0.488864 0.055 Uiso 1 1 calc R . . . .
C55 C 0.6958(7) 0.7734(4) 0.5575(4) 0.083(4) Uani 1 1 d . . . . .
H55A H 0.741525 0.788054 0.569686 0.100 Uiso 0.5 1 calc R . . A 1
H55B H 0.704411 0.744109 0.560945 0.100 Uiso 0.5 1 calc R . . A 1
H55C H 0.674211 0.746974 0.565799 0.100 Uiso 0.5 1 calc R . . B 2
H55D H 0.751584 0.772387 0.562881 0.100 Uiso 0.5 1 calc R . . B 2
C56B C 0.6215(12) 0.7875(7) 0.5839(8) 0.052(5) Uani 0.5 1 d . . . C 1
H56A H 0.580372 0.767406 0.580469 0.062 Uiso 0.5 1 calc R . . C 1
H56B H 0.632672 0.793133 0.618395 0.062 Uiso 0.5 1 calc R . . C 1
C56A C 0.6625(16) 0.8061(9) 0.5859(8) 0.079(8) Uani 0.5 1 d . . . C 2
H56C H 0.643362 0.795192 0.616143 0.095 Uiso 0.5 1 calc R . . C 2
H56D H 0.701359 0.826718 0.594172 0.095 Uiso 0.5 1 calc R . . C 2
C57 C 0.6036(6) 0.8228(4) 0.5581(3) 0.076(4) Uani 1 1 d . . . . .
H57C H 0.600405 0.852028 0.564520 0.091 Uiso 0.5 1 calc R . . C 2
H57D H 0.554968 0.810299 0.566150 0.091 Uiso 0.5 1 calc R . . C 2
H57B H 0.635241 0.845373 0.570719 0.091 Uiso 0.5 1 calc R . . C 1
H57A H 0.549708 0.829866 0.561651 0.091 Uiso 0.5 1 calc R . . C 1
C120 C 0.8408(4) 0.8810(2) 0.4502(3) 0.0376(19) Uani 1 1 d . . . . .
C121 C 0.8002(5) 0.9197(2) 0.4331(4) 0.055(3) Uani 1 1 d . . . . .
H12A H 0.821212 0.928694 0.402924 0.083 Uiso 1 1 calc GR . . . .
H12B H 0.807719 0.940634 0.457525 0.083 Uiso 1 1 calc GR . . . .
H12C H 0.745921 0.914330 0.427790 0.083 Uiso 1 1 calc GR . . . .
C122 C 0.9256(4) 0.8919(3) 0.4590(3) 0.050(2) Uani 1 1 d . . . . .
H12D H 0.953853 0.868075 0.470019 0.074 Uiso 1 1 calc GR . . . .
H12E H 0.930476 0.912985 0.483604 0.074 Uiso 1 1 calc GR . . . .
H12F H 0.945948 0.901736 0.429061 0.074 Uiso 1 1 calc GR . . . .
C123 C 0.8100(5) 0.8688(3) 0.4989(3) 0.047(2) Uani 1 1 d . . . . .
H12G H 0.755724 0.862865 0.494723 0.071 Uiso 1 1 calc GR . . . .
H12H H 0.817581 0.890965 0.521787 0.071 Uiso 1 1 calc GR . . . .
H12I H 0.836914 0.844928 0.511095 0.071 Uiso 1 1 calc GR . . . .
C140 C 0.9525(5) 0.7849(3) 0.3320(4) 0.068(3) Uani 1 1 d . . . . .
H14A H 0.972009 0.762619 0.351982 0.102 Uiso 1 1 calc GR . . . .
H14B H 0.991741 0.805601 0.330008 0.102 Uiso 1 1 calc GR . . . .
H14C H 0.938608 0.774968 0.299678 0.102 Uiso 1 1 calc GR . . . .
C220 C 0.4910(4) 0.7041(2) 0.4262(3) 0.0375(19) Uani 1 1 d . . . . .
C221 C 0.4217(5) 0.7279(3) 0.4065(4) 0.056(3) Uani 1 1 d . . . . .
H22A H 0.433372 0.756728 0.407120 0.085 Uiso 1 1 calc GR . . . .
H22B H 0.378464 0.722682 0.426432 0.085 Uiso 1 1 calc GR . . . .
H22C H 0.409027 0.719573 0.373354 0.085 Uiso 1 1 calc GR . . . .
C222 C 0.5122(5) 0.7181(2) 0.4779(3) 0.046(2) Uani 1 1 d . . . . .
H22D H 0.557353 0.703633 0.490061 0.069 Uiso 1 1 calc GR . . . .
H22E H 0.469955 0.712582 0.498544 0.069 Uiso 1 1 calc GR . . . .
H22F H 0.522575 0.747047 0.477828 0.069 Uiso 1 1 calc GR . . . .
C223 C 0.4673(5) 0.6600(2) 0.4282(3) 0.050(2) Uani 1 1 d . . . . .
H22G H 0.451274 0.650901 0.395823 0.075 Uiso 1 1 calc GR . . . .
H22H H 0.425114 0.657140 0.449567 0.075 Uiso 1 1 calc GR . . . .
H22I H 0.510251 0.643762 0.440336 0.075 Uiso 1 1 calc GR . . . .
C240 C 0.7001(6) 0.6452(2) 0.3297(4) 0.058(3) Uani 1 1 d . . . . .
H24A H 0.719882 0.629713 0.357478 0.087 Uiso 1 1 calc GR . . . .
H24B H 0.742177 0.653454 0.310197 0.087 Uiso 1 1 calc GR . . . .
H24C H 0.664750 0.628484 0.310286 0.087 Uiso 1 1 calc GR . . . .
C320 C 0.4222(4) 0.9659(2) 0.1661(3) 0.0343(18) Uani 1 1 d . . . . .
C321 C 0.4220(5) 1.0105(3) 0.1793(4) 0.061(3) Uani 1 1 d . . . . .
H32A H 0.457600 1.015257 0.206719 0.092 Uiso 1 1 calc GR . . . .
H32B H 0.370896 1.018525 0.187809 0.092 Uiso 1 1 calc GR . . . .
H32C H 0.437292 1.026446 0.151756 0.092 Uiso 1 1 calc GR . . . .
C322 C 0.3705(5) 0.9610(3) 0.1215(3) 0.051(2) Uani 1 1 d . . . . .
H32D H 0.392568 0.974852 0.094415 0.076 Uiso 1 1 calc GR . . . .
H32E H 0.320683 0.972535 0.127254 0.076 Uiso 1 1 calc GR . . . .
H32F H 0.364745 0.932331 0.113861 0.076 Uiso 1 1 calc GR . . . .
C323 C 0.3888(5) 0.9434(3) 0.2082(3) 0.048(2) Uani 1 1 d . . . . .
H32G H 0.386174 0.914613 0.200883 0.072 Uiso 1 1 calc GR . . . .
H32H H 0.337743 0.953570 0.213407 0.072 Uiso 1 1 calc GR . . . .
H32I H 0.421088 0.947628 0.237338 0.072 Uiso 1 1 calc GR . . . .
C340 C 0.7012(5) 0.9939(3) 0.1490(4) 0.053(2) Uani 1 1 d . . . . .
H34A H 0.684548 1.019341 0.162879 0.064 Uiso 1 1 calc GR . . . .
H34B H 0.717245 0.998607 0.116305 0.064 Uiso 1 1 calc GR . . . .
H34C H 0.743753 0.983076 0.168789 0.064 Uiso 1 1 calc GR . . . .
C420 C 0.6562(4) 0.8229(3) -0.0369(3) 0.0389(19) Uani 1 1 d . . . . .
C421 C 0.7209(5) 0.8148(4) -0.0708(3) 0.077(4) Uani 1 1 d . . . . .
H42A H 0.757955 0.836748 -0.068036 0.115 Uiso 1 1 calc GR . . . .
H42B H 0.700295 0.813189 -0.103980 0.115 Uiso 1 1 calc GR . . . .
H42C H 0.745796 0.789398 -0.061889 0.115 Uiso 1 1 calc GR . . . .
C422 C 0.6130(5) 0.8601(3) -0.0555(3) 0.050(2) Uani 1 1 d . . . . .
H42D H 0.568528 0.864364 -0.036355 0.075 Uiso 1 1 calc GR . . . .
H42E H 0.596745 0.856033 -0.089223 0.075 Uiso 1 1 calc GR . . . .
H42F H 0.646230 0.883657 -0.052729 0.075 Uiso 1 1 calc GR . . . .
C423 C 0.6027(5) 0.7872(3) -0.0405(3) 0.054(2) Uani 1 1 d . . . . .
H42G H 0.629812 0.762864 -0.029993 0.081 Uiso 1 1 calc GR . . . .
H42H H 0.583795 0.783981 -0.073925 0.081 Uiso 1 1 calc GR . . . .
H42I H 0.559924 0.791815 -0.019986 0.081 Uiso 1 1 calc GR . . . .
C440 C 0.8753(4) 0.8261(3) 0.0866(3) 0.049(2) Uani 1 1 d . . . . .
H44A H 0.886172 0.834780 0.119840 0.073 Uiso 1 1 calc GR . . . .
H44B H 0.902415 0.843493 0.064755 0.073 Uiso 1 1 calc GR . . . .
H44C H 0.891903 0.798259 0.082800 0.073 Uiso 1 1 calc GR . . . .
K2 K 1.000000 1.01739(11) 0.250000 0.0820(11) Uani 1 2 d S T P . .
O1AA O 1.000000 1.1035(3) 0.250000 0.081(3) Uani 1 2 d S T P . .
O7 O 1.0323(6) 1.0126(3) 0.3466(3) 0.100(3) Uani 1 1 d . U . . .
O8 O 0.8594(7) 1.0416(3) 0.2931(4) 0.120(3) Uani 1 1 d . U . . .
O11 O 0.8934(9) 0.9518(4) 0.2405(5) 0.176(6) Uani 1 1 d . U . . .
C58 C 1.0825(10) 1.0395(5) 0.3638(6) 0.125(6) Uani 1 1 d . U . . .
H58A H 1.074349 1.065575 0.347146 0.151 Uiso 1 1 calc R . . . .
H58B H 1.134554 1.030238 0.357961 0.151 Uiso 1 1 calc R . . . .
C59 C 1.0739(18) 1.0443(7) 0.4129(8) 0.219(13) Uani 1 1 d . U . . .
H59A H 1.054263 1.071526 0.419418 0.263 Uiso 1 1 calc R . . . .
H59B H 1.123626 1.041275 0.430438 0.263 Uiso 1 1 calc R . . . .
C60 C 1.0224(14) 1.0148(8) 0.4290(6) 0.177(9) Uani 1 1 d . U . . .
H60A H 0.974532 1.027141 0.438811 0.212 Uiso 1 1 calc R . . . .
H60B H 1.045028 0.998989 0.456212 0.212 Uiso 1 1 calc R . . . .
C61 C 1.0105(11) 0.9902(6) 0.3864(6) 0.145(7) Uani 1 1 d . U . . .
H61A H 1.041123 0.965337 0.389450 0.173 Uiso 1 1 calc R . . . .
H61B H 0.956419 0.982552 0.382313 0.173 Uiso 1 1 calc R . . . .
C62 C 0.8343(11) 1.0476(6) 0.3390(6) 0.151(7) Uani 1 1 d . U . . .
H62A H 0.877766 1.054992 0.360954 0.181 Uiso 1 1 calc R . . . .
H62B H 0.812374 1.022280 0.350912 0.181 Uiso 1 1 calc R . . . .
C63 C 0.7778(11) 1.0790(6) 0.3392(8) 0.154(7) Uani 1 1 d . U . . .
H63A H 0.799927 1.104550 0.351557 0.185 Uiso 1 1 calc R . . . .
H63B H 0.734977 1.071350 0.359013 0.185 Uiso 1 1 calc R . . . .
C64 C 0.7537(10) 1.0825(6) 0.2887(8) 0.148(7) Uani 1 1 d . U . . .
H64A H 0.763584 1.109892 0.276651 0.178 Uiso 1 1 calc R . . . .
H64B H 0.698821 1.076738 0.284081 0.178 Uiso 1 1 calc R . . . .
C65 C 0.7983(12) 1.0528(6) 0.2635(7) 0.152(7) Uani 1 1 d . U . . .
H65A H 0.766683 1.028954 0.255208 0.183 Uiso 1 1 calc R . . . .
H65B H 0.816166 1.064424 0.233315 0.183 Uiso 1 1 calc R . . . .
C66 C 0.9722(8) 1.1282(4) 0.2860(4) 0.088(4) Uani 1 1 d . . . . .
H66A H 1.005429 1.126264 0.315546 0.105 Uiso 1 1 calc R . . . .
H66B H 0.920582 1.119545 0.293844 0.105 Uiso 1 1 calc R . . . .
C67 C 0.9705(8) 1.1704(3) 0.2680(4) 0.100(5) Uani 1 1 d . . . . .
H67A H 0.920212 1.177198 0.253033 0.120 Uiso 1 1 calc R . . . .
H67B H 0.982938 1.189681 0.294247 0.120 Uiso 1 1 calc R . . . .
C72 C 0.8679(16) 0.9388(6) 0.2815(8) 0.198(11) Uani 1 1 d . U . . .
H72A H 0.812575 0.943365 0.282068 0.238 Uiso 1 1 calc R . . . .
H72B H 0.892704 0.953746 0.308618 0.238 Uiso 1 1 calc R . . . .
C73 C 0.8829(10) 0.8993(5) 0.2862(6) 0.131(6) Uani 1 1 d . U . . .
H73A H 0.842202 0.885866 0.303545 0.157 Uiso 1 1 calc R . . . .
H73B H 0.931457 0.895277 0.304757 0.157 Uiso 1 1 calc R . . . .
C74 C 0.8875(8) 0.8820(5) 0.2376(6) 0.116(5) Uani 1 1 d . U . . .
H74A H 0.844377 0.863802 0.229748 0.139 Uiso 1 1 calc R . . . .
H74B H 0.935651 0.867347 0.234057 0.139 Uiso 1 1 calc R . . . .
C75 C 0.8837(10) 0.9193(6) 0.2072(7) 0.135(5) Uani 1 1 d . U . . .
H75A H 0.924473 0.919294 0.184000 0.162 Uiso 1 1 calc R . . . .
H75B H 0.834154 0.921228 0.189296 0.162 Uiso 1 1 calc R . . . .
O10 O 0.7484(8) 0.7080(4) 0.2032(5) 0.158(5) Uani 1 1 d . U . . .
C68 C 0.8132(10) 0.6921(5) 0.2279(7) 0.140(7) Uani 1 1 d D U . . .
H68A H 0.805039 0.691401 0.262856 0.168 Uiso 1 1 calc R . . . .
H68B H 0.822263 0.664283 0.217018 0.168 Uiso 1 1 calc R . . . .
C69 C 0.8743(11) 0.7152(6) 0.2195(8) 0.164(8) Uani 1 1 d D U . . .
H69A H 0.909881 0.699805 0.200182 0.197 Uiso 1 1 calc R . . . .
H69B H 0.900778 0.722201 0.250473 0.197 Uiso 1 1 calc R . . . .
C70 C 0.8537(9) 0.7503(5) 0.1953(6) 0.123(5) Uani 1 1 d . U . . .
H70A H 0.879596 0.752087 0.164565 0.148 Uiso 1 1 calc R . . . .
H70B H 0.867498 0.774124 0.215055 0.148 Uiso 1 1 calc R . . . .
C71 C 0.7736(8) 0.7481(4) 0.1867(5) 0.094(4) Uani 1 1 d . U . . .
H71A H 0.760473 0.751516 0.151973 0.112 Uiso 1 1 calc R . . . .
H71B H 0.748349 0.769594 0.204555 0.112 Uiso 1 1 calc R . . . .
O12 O 0.7977(9) 0.9359(5) 0.0418(5) 0.202(7) Uani 1 1 d . U . . .
C76 C 0.7358(11) 0.9603(7) 0.0175(7) 0.174(9) Uani 1 1 d . U . . .
H76A H 0.686614 0.946092 0.018349 0.209 Uiso 1 1 calc R . . . .
H76B H 0.731096 0.986714 0.033472 0.209 Uiso 1 1 calc R . . . .
C77 C 0.7571(10) 0.9651(6) -0.0295(7) 0.142(6) Uani 1 1 d . U . . .
H77B H 0.725841 0.947506 -0.051127 0.170 Uiso 1 1 calc R . . . .
H77A H 0.748663 0.993308 -0.039771 0.170 Uiso 1 1 calc R . . . .
C78 C 0.8318(9) 0.9555(5) -0.0324(6) 0.121(5) Uani 1 1 d . U . . .
H78A H 0.841769 0.945766 -0.065114 0.145 Uiso 1 1 calc R . . . .
H78B H 0.863795 0.979385 -0.025489 0.145 Uiso 1 1 calc R . . . .
C79 C 0.8477(11) 0.9265(5) 0.0001(7) 0.157(8) Uani 1 1 d . U . . .
H79A H 0.901919 0.927181 0.010687 0.189 Uiso 1 1 calc R . . . .
H79B H 0.835605 0.899661 -0.013531 0.189 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.319(4) . ?
Ce1 O2 2.235(5) . ?
Ce1 O3 2.395(5) 2_655 ?
Ce1 O4 2.334(4) 2_655 ?
Ce1 O5 2.582(5) . ?
Ce1 O6 2.576(5) . ?
K1 O3 3.020(5) 2_655 ?
K1 O3 3.021(5) . ?
K1 C4 3.277(6) . ?
K1 C4 3.277(6) 2_655 ?
K1 C5 3.111(6) 2_655 ?
K1 C5 3.111(6) . ?
K1 C6 3.131(7) . ?
K1 C6 3.131(7) 2_655 ?
K1 C7 3.357(7) . ?
K1 C7 3.357(7) 2_655 ?
K1 C31 3.205(7) 2_655 ?
K1 C31 3.205(7) . ?
O1 C11 1.321(8) . ?
O2 C21 1.345(8) . ?
O3 C31 1.333(8) . ?
O4 C41 1.335(7) . ?
O5 C50 1.446(10) . ?
O5 C53 1.444(10) . ?
O6 C54 1.455(9) . ?
O6 C57 1.424(10) . ?
C1 H1 1.0000 . ?
C1 C2 1.526(9) . ?
C1 C16 1.527(9) . ?
C1 C26 1.518(9) . ?
C2 C3 1.408(9) . ?
C2 C7 1.395(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(9) . ?
C5 C6 1.391(9) . ?
C5 C8 1.516(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(9) . ?
C7 H7 0.9500 . ?
C8 H8 1.0000 . ?
C8 C36 1.526(9) . ?
C8 C46 1.518(8) . ?
C11 C12 1.434(9) . ?
C11 C16 1.417(9) . ?
C12 C13 1.387(10) . ?
C12 C120 1.529(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(11) . ?
C14 C15 1.392(10) . ?
C14 C140 1.524(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(9) . ?
C21 C22 1.419(9) . ?
C21 C26 1.417(9) . ?
C22 C23 1.378(10) . ?
C22 C220 1.547(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(11) . ?
C24 C25 1.380(10) . ?
C24 C240 1.508(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(10) . ?
C31 C32 1.428(9) . ?
C31 C36 1.419(9) . ?
C32 C33 1.396(10) . ?
C32 C320 1.529(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(10) . ?
C34 C35 1.387(10) . ?
C34 C340 1.510(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(9) . ?
C41 C42 1.416(9) . ?
C41 C46 1.422(9) . ?
C42 C43 1.399(10) . ?
C42 C420 1.524(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(10) . ?
C44 C45 1.385(10) . ?
C44 C440 1.521(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.522(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.483(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.477(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.496(12) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 H55C 0.9900 . ?
C55 H55D 0.9900 . ?
C55 C56B 1.60(2) . ?
C55 C56A 1.48(3) . ?
C56B H56A 0.9900 . ?
C56B H56B 0.9900 . ?
C56B C57 1.40(2) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C56A C57 1.39(2) . ?
C57 H57C 0.9900 . ?
C57 H57D 0.9900 . ?
C57 H57B 0.9900 . ?
C57 H57A 0.9900 . ?
C120 C121 1.540(11) . ?
C120 C122 1.550(10) . ?
C120 C123 1.537(11) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C220 C221 1.539(11) . ?
C220 C222 1.542(11) . ?
C220 C223 1.527(10) . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
C223 H22I 0.9800 . ?
C240 H24A 0.9800 . ?
C240 H24B 0.9800 . ?
C240 H24C 0.9800 . ?
C320 C321 1.531(11) . ?
C320 C322 1.519(11) . ?
C320 C323 1.531(11) . ?
C321 H32A 0.9800 . ?
C321 H32B 0.9800 . ?
C321 H32C 0.9800 . ?
C322 H32D 0.9800 . ?
C322 H32E 0.9800 . ?
C322 H32F 0.9800 . ?
C323 H32G 0.9800 . ?
C323 H32H 0.9800 . ?
C323 H32I 0.9800 . ?
C340 H34A 0.9800 . ?
C340 H34B 0.9800 . ?
C340 H34C 0.9800 . ?
C420 C421 1.540(11) . ?
C420 C422 1.529(12) . ?
C420 C423 1.519(11) . ?
C421 H42A 0.9800 . ?
C421 H42B 0.9800 . ?
C421 H42C 0.9800 . ?
C422 H42D 0.9800 . ?
C422 H42E 0.9800 . ?
C422 H42F 0.9800 . ?
C423 H42G 0.9800 . ?
C423 H42H 0.9800 . ?
C423 H42I 0.9800 . ?
C440 H44A 0.9800 . ?
C440 H44B 0.9800 . ?
C440 H44C 0.9800 . ?
K2 O1AA 2.864(11) . ?
K2 O7 2.729(8) 2_755 ?
K2 O7 2.729(8) . ?
K2 O8 2.921(11) . ?
K2 O8 2.921(11) 2_755 ?
K2 O11 2.886(13) . ?
K2 O11 2.886(13) 2_755 ?
K2 C58 3.505(16) . ?
K2 C58 3.505(16) 2_755 ?
O1AA C66 1.403(12) 2_755 ?
O1AA C66 1.404(12) . ?
O7 C58 1.334(15) . ?
O7 C61 1.405(16) . ?
O8 C62 1.387(18) . ?
O8 C65 1.379(19) . ?
O11 C72 1.32(2) . ?
O11 C75 1.430(19) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.39(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.43(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.45(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.45(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.46(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.46(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.491(15) . ?
C67 C67 1.48(3) 2_755 ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.35(2) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.48(2) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.50(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
O10 C68 1.411(18) . ?
O10 C71 1.487(16) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.354(15) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.39(2) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.426(18) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
O12 C76 1.50(2) . ?
O12 C79 1.523(19) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.39(2) . ?
C77 H77B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 C78 1.36(2) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.34(2) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 O3 88.46(15) . 2_655 ?
O1 Ce1 O4 169.98(15) . 2_655 ?
O1 Ce1 O5 94.97(17) . . ?
O1 Ce1 O6 79.98(17) . . ?
O2 Ce1 O1 93.53(17) . . ?
O2 Ce1 O3 99.54(17) . 2_655 ?
O2 Ce1 O4 89.92(16) . 2_655 ?
O2 Ce1 O5 164.37(18) . . ?
O2 Ce1 O6 87.55(18) . . ?
O3 Ce1 O5 93.78(17) 2_655 . ?
O3 Ce1 O6 166.82(17) 2_655 . ?
O4 Ce1 O3 100.25(15) 2_655 2_655 ?
O4 Ce1 O5 79.63(17) 2_655 . ?
O4 Ce1 O6 90.79(16) 2_655 . ?
O6 Ce1 O5 81.06(19) . . ?
O3 K1 O3 162.24(19) 2_655 . ?
O3 K1 C4 94.33(14) . 2_655 ?
O3 K1 C4 87.83(14) 2_655 2_655 ?
O3 K1 C4 87.83(14) . . ?
O3 K1 C4 94.33(14) 2_655 . ?
O3 K1 C5 70.34(14) . . ?
O3 K1 C5 70.34(14) 2_655 2_655 ?
O3 K1 C5 116.42(14) 2_655 . ?
O3 K1 C5 116.42(14) . 2_655 ?
O3 K1 C6 80.26(15) 2_655 2_655 ?
O3 K1 C6 113.11(15) . 2_655 ?
O3 K1 C6 80.26(15) . . ?
O3 K1 C6 113.11(15) 2_655 . ?
O3 K1 C7 104.29(15) 2_655 2_655 ?
O3 K1 C7 104.29(15) . . ?
O3 K1 C7 90.24(14) . 2_655 ?
O3 K1 C7 90.24(14) 2_655 . ?
O3 K1 C31 141.09(16) 2_655 . ?
O3 K1 C31 24.51(14) . . ?
O3 K1 C31 141.09(16) . 2_655 ?
O3 K1 C31 24.50(14) 2_655 2_655 ?
C4 K1 C4 166.0(2) . 2_655 ?
C4 K1 C7 49.04(16) . . ?
C4 K1 C7 117.22(17) 2_655 . ?
C4 K1 C7 117.22(17) . 2_655 ?
C4 K1 C7 49.04(16) 2_655 2_655 ?
C5 K1 C4 145.16(17) 2_655 . ?
C5 K1 C4 24.99(16) 2_655 2_655 ?
C5 K1 C4 24.99(16) . . ?
C5 K1 C4 145.16(17) . 2_655 ?
C5 K1 C5 138.9(2) . 2_655 ?
C5 K1 C6 113.12(18) 2_655 . ?
C5 K1 C6 25.75(16) 2_655 2_655 ?
C5 K1 C6 113.11(18) . 2_655 ?
C5 K1 C6 25.75(16) . . ?
C5 K1 C7 98.52(17) . 2_655 ?
C5 K1 C7 43.96(16) . . ?
C5 K1 C7 98.52(17) 2_655 . ?
C5 K1 C7 43.96(16) 2_655 2_655 ?
C5 K1 C31 63.93(16) . . ?
C5 K1 C31 63.93(16) 2_655 2_655 ?
C5 K1 C31 137.69(17) 2_655 . ?
C5 K1 C31 137.68(17) . 2_655 ?
C6 K1 C4 43.27(16) . . ?
C6 K1 C4 123.51(18) . 2_655 ?
C6 K1 C4 43.27(16) 2_655 2_655 ?
C6 K1 C4 123.51(17) 2_655 . ?
C6 K1 C6 87.4(2) . 2_655 ?
C6 K1 C7 24.33(16) . . ?
C6 K1 C7 74.63(17) 2_655 . ?
C6 K1 C7 24.32(16) 2_655 2_655 ?
C6 K1 C7 74.63(17) . 2_655 ?
C6 K1 C31 137.58(17) . 2_655 ?
C6 K1 C31 137.58(17) 2_655 . ?
C6 K1 C31 83.07(17) . . ?
C6 K1 C31 83.07(17) 2_655 2_655 ?
C7 K1 C7 71.1(2) 2_655 . ?
C31 K1 C4 73.10(17) . . ?
C31 K1 C4 113.25(17) 2_655 . ?
C31 K1 C4 73.10(17) 2_655 2_655 ?
C31 K1 C4 113.25(17) . 2_655 ?
C31 K1 C7 114.26(17) 2_655 . ?
C31 K1 C7 106.48(17) . . ?
C31 K1 C7 106.47(17) 2_655 2_655 ?
C31 K1 C7 114.27(17) . 2_655 ?
C31 K1 C31 129.4(2) 2_655 . ?
C11 O1 Ce1 150.9(4) . . ?
C21 O2 Ce1 150.6(4) . . ?
Ce1 O3 K1 141.16(19) 2_655 . ?
C31 O3 Ce1 118.3(4) . 2_655 ?
C31 O3 K1 85.5(4) . . ?
C41 O4 Ce1 151.2(4) . 2_655 ?
C50 O5 Ce1 120.3(5) . . ?
C53 O5 Ce1 132.6(5) . . ?
C53 O5 C50 107.0(6) . . ?
C54 O6 Ce1 118.0(4) . . ?
C57 O6 Ce1 134.4(5) . . ?
C57 O6 C54 107.6(6) . . ?
C2 C1 H1 104.9 . . ?
C2 C1 C16 111.5(5) . . ?
C16 C1 H1 104.9 . . ?
C26 C1 H1 104.9 . . ?
C26 C1 C2 115.5(5) . . ?
C26 C1 C16 113.9(5) . . ?
C3 C2 C1 119.0(6) . . ?
C7 C2 C1 123.8(6) . . ?
C7 C2 C3 116.7(6) . . ?
K1 C3 H3 120.8 . . ?
C2 C3 K1 80.9(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 K1 70.0(4) . . ?
C4 C3 C2 121.6(6) . . ?
C4 C3 H3 119.2 . . ?
K1 C4 H4 113.3 . . ?
C3 C4 K1 86.8(4) . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 121.9(6) . . ?
C5 C4 K1 70.8(3) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 K1 84.2(4) . . ?
C4 C5 C8 122.5(6) . . ?
C6 C5 K1 77.9(4) . . ?
C6 C5 C4 116.5(6) . . ?
C6 C5 C8 120.8(6) . . ?
C8 C5 K1 103.2(3) . . ?
K1 C6 H6 107.4 . . ?
C5 C6 K1 76.3(4) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 K1 87.0(4) . . ?
C7 C6 C5 122.4(6) . . ?
C7 C6 H6 118.8 . . ?
K1 C7 H7 116.1 . . ?
C2 C7 K1 86.0(4) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 K1 68.6(4) . . ?
C6 C7 C2 120.9(6) . . ?
C6 C7 H7 119.6 . . ?
C5 C8 H8 106.1 . . ?
C5 C8 C36 110.5(5) . . ?
C5 C8 C46 115.5(5) . . ?
C36 C8 H8 106.1 . . ?
C46 C8 H8 106.1 . . ?
C46 C8 C36 111.9(5) . . ?
O1 C11 C12 122.2(6) . . ?
O1 C11 C16 119.7(6) . . ?
C16 C11 C12 118.1(6) . . ?
C11 C12 C120 121.5(6) . . ?
C13 C12 C11 118.1(7) . . ?
C13 C12 C120 120.4(6) . . ?
C12 C13 H13 118.0 . . ?
C14 C13 C12 124.1(7) . . ?
C14 C13 H13 118.0 . . ?
C13 C14 C15 117.4(7) . . ?
C13 C14 C140 121.5(7) . . ?
C15 C14 C140 121.1(7) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(7) . . ?
C16 C15 H15 119.1 . . ?
C11 C16 C1 120.0(6) . . ?
C15 C16 C1 119.5(6) . . ?
C15 C16 C11 120.5(6) . . ?
O2 C21 C22 121.9(6) . . ?
O2 C21 C26 119.2(6) . . ?
C26 C21 C22 118.9(6) . . ?
C21 C22 C220 120.9(6) . . ?
C23 C22 C21 118.1(7) . . ?
C23 C22 C220 121.0(6) . . ?
C22 C23 H23 118.1 . . ?
C22 C23 C24 123.8(7) . . ?
C24 C23 H23 118.1 . . ?
C23 C24 C240 120.7(7) . . ?
C25 C24 C23 117.2(7) . . ?
C25 C24 C240 122.2(7) . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.2(7) . . ?
C26 C25 H25 118.9 . . ?
C21 C26 C1 118.5(6) . . ?
C25 C26 C1 121.8(6) . . ?
C25 C26 C21 119.7(6) . . ?
O3 C31 K1 70.0(3) . . ?
O3 C31 C32 121.8(6) . . ?
O3 C31 C36 118.6(6) . . ?
C32 C31 K1 102.6(4) . . ?
C36 C31 K1 95.8(4) . . ?
C36 C31 C32 119.6(6) . . ?
C31 C32 C320 122.1(6) . . ?
C33 C32 C31 116.9(7) . . ?
C33 C32 C320 121.0(6) . . ?
C32 C33 H33 117.9 . . ?
C34 C33 C32 124.3(7) . . ?
C34 C33 H33 117.9 . . ?
C33 C34 C35 117.5(7) . . ?
C33 C34 C340 121.4(7) . . ?
C35 C34 C340 121.1(7) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 C34 122.1(7) . . ?
C36 C35 H35 118.9 . . ?
C31 C36 C8 119.6(6) . . ?
C35 C36 C8 120.8(6) . . ?
C35 C36 C31 119.4(6) . . ?
O4 C41 C42 123.3(6) . . ?
O4 C41 C46 117.6(5) . . ?
C42 C41 C46 119.1(6) . . ?
C41 C42 C420 121.8(6) . . ?
C43 C42 C41 117.5(6) . . ?
C43 C42 C420 120.7(6) . . ?
C42 C43 H43 118.1 . . ?
C44 C43 C42 123.8(6) . . ?
C44 C43 H43 118.1 . . ?
C43 C44 C45 118.2(7) . . ?
C43 C44 C440 121.2(7) . . ?
C45 C44 C440 120.6(7) . . ?
C44 C45 H45 119.4 . . ?
C44 C45 C46 121.2(7) . . ?
C46 C45 H45 119.4 . . ?
C41 C46 C8 117.6(5) . . ?
C45 C46 C8 122.2(6) . . ?
C45 C46 C41 120.2(6) . . ?
O5 C50 H50A 110.9 . . ?
O5 C50 H50B 110.9 . . ?
O5 C50 C51 104.1(7) . . ?
H50A C50 H50B 108.9 . . ?
C51 C50 H50A 110.9 . . ?
C51 C50 H50B 110.9 . . ?
C50 C51 H51A 110.9 . . ?
C50 C51 H51B 110.9 . . ?
H51A C51 H51B 108.9 . . ?
C52 C51 C50 104.1(8) . . ?
C52 C51 H51A 110.9 . . ?
C52 C51 H51B 110.9 . . ?
C51 C52 H52A 110.2 . . ?
C51 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
C53 C52 C51 107.4(9) . . ?
C53 C52 H52A 110.2 . . ?
C53 C52 H52B 110.2 . . ?
O5 C53 C52 106.7(8) . . ?
O5 C53 H53A 110.4 . . ?
O5 C53 H53B 110.4 . . ?
C52 C53 H53A 110.4 . . ?
C52 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
O6 C54 H54A 110.4 . . ?
O6 C54 H54B 110.4 . . ?
O6 C54 C55 106.7(7) . . ?
H54A C54 H54B 108.6 . . ?
C55 C54 H54A 110.4 . . ?
C55 C54 H54B 110.4 . . ?
C54 C55 H55A 111.7 . . ?
C54 C55 H55B 111.7 . . ?
C54 C55 H55C 111.1 . . ?
C54 C55 H55D 111.1 . . ?
C54 C55 C56B 100.6(10) . . ?
H55A C55 H55B 109.4 . . ?
H55C C55 H55D 109.0 . . ?
C56B C55 H55A 111.7 . . ?
C56B C55 H55B 111.7 . . ?
C56A C55 C54 103.5(11) . . ?
C56A C55 H55C 111.1 . . ?
C56A C55 H55D 111.1 . . ?
C55 C56B H56A 111.7 . . ?
C55 C56B H56B 111.7 . . ?
H56A C56B H56B 109.5 . . ?
C57 C56B C55 100.4(14) . . ?
C57 C56B H56A 111.7 . . ?
C57 C56B H56B 111.7 . . ?
C55 C56A H56C 110.2 . . ?
C55 C56A H56D 110.2 . . ?
H56C C56A H56D 108.5 . . ?
C57 C56A C55 107.6(16) . . ?
C57 C56A H56C 110.2 . . ?
C57 C56A H56D 110.2 . . ?
O6 C57 H57C 110.0 . . ?
O6 C57 H57D 110.0 . . ?
O6 C57 H57B 110.0 . . ?
O6 C57 H57A 110.0 . . ?
C56B C57 O6 108.5(13) . . ?
C56B C57 H57B 110.0 . . ?
C56B C57 H57A 110.0 . . ?
C56A C57 O6 108.6(13) . . ?
C56A C57 H57C 110.0 . . ?
C56A C57 H57D 110.0 . . ?
H57C C57 H57D 108.4 . . ?
H57B C57 H57A 108.4 . . ?
C12 C120 C121 110.0(6) . . ?
C12 C120 C122 112.8(7) . . ?
C12 C120 C123 111.4(6) . . ?
C121 C120 C122 106.5(7) . . ?
C123 C120 C121 108.3(7) . . ?
C123 C120 C122 107.5(7) . . ?
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 . . ?
C221 C220 C22 111.0(6) . . ?
C221 C220 C222 109.4(7) . . ?
C222 C220 C22 109.1(6) . . ?
C223 C220 C22 112.1(7) . . ?
C223 C220 C221 107.0(7) . . ?
C223 C220 C222 108.2(7) . . ?
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 C321 112.7(7) . . ?
C32 C320 C323 110.7(6) . . ?
C322 C320 C32 110.0(6) . . ?
C322 C320 C321 107.0(7) . . ?
C322 C320 C323 109.7(7) . . ?
C323 C320 C321 106.6(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 . . ?
K1 C323 H32G 50.4 . . ?
K1 C323 H32H 137.2 . . ?
K1 C323 H32I 60.9 . . ?
C320 C323 K1 113.0(4) . . ?
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 112.8(6) . . ?
C42 C420 C422 110.9(7) . . ?
C422 C420 C421 107.9(8) . . ?
C423 C420 C42 109.6(7) . . ?
C423 C420 C421 107.4(8) . . ?
C423 C420 C422 108.1(7) . . ?
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 . . ?
O1AA K2 O8 74.0(2) . 2_755 ?
O1AA K2 O8 74.0(2) . . ?
O1AA K2 O11 139.1(3) . . ?
O1AA K2 O11 139.1(3) . 2_755 ?
O1AA K2 C58 77.9(3) . . ?
O1AA K2 C58 77.9(3) . 2_755 ?
O7 K2 O1AA 93.3(2) 2_755 . ?
O7 K2 O1AA 93.3(2) . . ?
O7 K2 O7 173.3(4) 2_755 . ?
O7 K2 O8 75.8(3) . . ?
O7 K2 O8 75.8(3) 2_755 2_755 ?
O7 K2 O8 106.1(3) . 2_755 ?
O7 K2 O8 106.1(3) 2_755 . ?
O7 K2 O11 98.8(4) . . ?
O7 K2 O11 98.8(4) 2_755 2_755 ?
O7 K2 O11 76.1(4) . 2_755 ?
O7 K2 O11 76.1(4) 2_755 . ?
O7 K2 C58 164.3(4) 2_755 . ?
O7 K2 C58 20.2(3) 2_755 2_755 ?
O7 K2 C58 164.3(3) . 2_755 ?
O7 K2 C58 20.2(3) . . ?
O8 K2 O8 148.0(4) . 2_755 ?
O8 K2 C58 89.3(4) . 2_755 ?
O8 K2 C58 89.3(4) 2_755 . ?
O8 K2 C58 84.1(4) 2_755 2_755 ?
O8 K2 C58 84.1(4) . . ?
O11 K2 O8 71.5(4) . . ?
O11 K2 O8 71.5(4) 2_755 2_755 ?
O11 K2 O8 137.2(4) . 2_755 ?
O11 K2 O8 137.2(4) 2_755 . ?
O11 K2 O11 81.8(6) 2_755 . ?
O11 K2 C58 119.0(4) 2_755 2_755 ?
O11 K2 C58 80.4(4) . 2_755 ?
O11 K2 C58 119.0(4) . . ?
O11 K2 C58 80.4(4) 2_755 . ?
C58 K2 C58 155.7(5) . 2_755 ?
C66 O1AA K2 125.9(6) . . ?
C66 O1AA K2 125.9(6) 2_755 . ?
C66 O1AA C66 108.2(12) 2_755 . ?
C58 O7 K2 114.9(9) . . ?
C58 O7 C61 106.0(12) . . ?
C61 O7 K2 139.2(9) . . ?
C62 O8 K2 137.0(11) . . ?
C65 O8 K2 119.0(11) . . ?
C65 O8 C62 103.8(15) . . ?
C72 O11 K2 114.5(14) . . ?
C72 O11 C75 106.0(15) . . ?
C75 O11 K2 133.7(11) . . ?
K2 C58 H58A 73.5 . . ?
K2 C58 H58B 97.9 . . ?
O7 C58 K2 45.0(7) . . ?
O7 C58 H58A 109.8 . . ?
O7 C58 H58B 109.8 . . ?
O7 C58 C59 109.2(16) . . ?
H58A C58 H58B 108.3 . . ?
C59 C58 K2 148.5(16) . . ?
C59 C58 H58A 109.8 . . ?
C59 C58 H58B 109.8 . . ?
C58 C59 H59A 109.8 . . ?
C58 C59 H59B 109.8 . . ?
C58 C59 C60 109.3(17) . . ?
H59A C59 H59B 108.3 . . ?
C60 C59 H59A 109.8 . . ?
C60 C59 H59B 109.8 . . ?
C59 C60 H60A 111.4 . . ?
C59 C60 H60B 111.4 . . ?
C59 C60 C61 101.6(15) . . ?
H60A C60 H60B 109.3 . . ?
C61 C60 H60A 111.4 . . ?
C61 C60 H60B 111.4 . . ?
O7 C61 C60 108.2(15) . . ?
O7 C61 H61A 110.1 . . ?
O7 C61 H61B 110.1 . . ?
C60 C61 H61A 110.1 . . ?
C60 C61 H61B 110.1 . . ?
H61A C61 H61B 108.4 . . ?
O8 C62 H62A 109.5 . . ?
O8 C62 H62B 109.5 . . ?
O8 C62 C63 110.9(16) . . ?
H62A C62 H62B 108.1 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C62 C63 H63A 111.2 . . ?
C62 C63 H63B 111.2 . . ?
C62 C63 C64 103.0(17) . . ?
H63A C63 H63B 109.1 . . ?
C64 C63 H63A 111.2 . . ?
C64 C63 H63B 111.2 . . ?
C63 C64 H64A 110.6 . . ?
C63 C64 H64B 110.6 . . ?
C63 C64 C65 105.6(17) . . ?
H64A C64 H64B 108.7 . . ?
C65 C64 H64A 110.6 . . ?
C65 C64 H64B 110.6 . . ?
O8 C65 C64 108.5(17) . . ?
O8 C65 H65A 110.0 . . ?
O8 C65 H65B 110.0 . . ?
C64 C65 H65A 110.0 . . ?
C64 C65 H65B 110.0 . . ?
H65A C65 H65B 108.4 . . ?
O1AA C66 H66A 110.0 . . ?
O1AA C66 H66B 110.0 . . ?
O1AA C66 C67 108.3(10) . . ?
H66A C66 H66B 108.4 . . ?
C67 C66 H66A 110.0 . . ?
C67 C66 H66B 110.0 . . ?
C66 C67 H67A 111.2 . . ?
C66 C67 H67B 111.2 . . ?
C67 C67 C66 103.0(8) 2_755 . ?
C67 C67 H67A 111.2 2_755 . ?
C67 C67 H67B 111.2 2_755 . ?
H67A C67 H67B 109.1 . . ?
O11 C72 H72A 109.8 . . ?
O11 C72 H72B 109.8 . . ?
O11 C72 C73 109.4(19) . . ?
H72A C72 H72B 108.2 . . ?
C73 C72 H72A 109.8 . . ?
C73 C72 H72B 109.8 . . ?
C72 C73 H73A 110.1 . . ?
C72 C73 H73B 110.1 . . ?
C72 C73 C74 108.0(17) . . ?
H73A C73 H73B 108.4 . . ?
C74 C73 H73A 110.1 . . ?
C74 C73 H73B 110.1 . . ?
C73 C74 H74A 111.5 . . ?
C73 C74 H74B 111.5 . . ?
C73 C74 C75 101.1(14) . . ?
H74A C74 H74B 109.4 . . ?
C75 C74 H74A 111.5 . . ?
C75 C74 H74B 111.5 . . ?
O11 C75 C74 105.1(14) . . ?
O11 C75 H75A 110.7 . . ?
O11 C75 H75B 110.7 . . ?
C74 C75 H75A 110.7 . . ?
C74 C75 H75B 110.7 . . ?
H75A C75 H75B 108.8 . . ?
C68 O10 C71 103.8(13) . . ?
O10 C68 H68A 109.7 . . ?
O10 C68 H68B 109.7 . . ?
H68A C68 H68B 108.2 . . ?
C69 C68 O10 109.7(15) . . ?
C69 C68 H68A 109.7 . . ?
C69 C68 H68B 109.7 . . ?
C68 C69 H69A 109.3 . . ?
C68 C69 H69B 109.3 . . ?
C68 C69 C70 111.7(17) . . ?
H69A C69 H69B 107.9 . . ?
C70 C69 H69A 109.3 . . ?
C70 C69 H69B 109.3 . . ?
C69 C70 H70A 110.5 . . ?
C69 C70 H70B 110.5 . . ?
C69 C70 C71 105.9(15) . . ?
H70A C70 H70B 108.7 . . ?
C71 C70 H70A 110.5 . . ?
C71 C70 H70B 110.5 . . ?
O10 C71 H71A 110.2 . . ?
O10 C71 H71B 110.2 . . ?
C70 C71 O10 107.6(12) . . ?
C70 C71 H71A 110.2 . . ?
C70 C71 H71B 110.2 . . ?
H71A C71 H71B 108.5 . . ?
C76 O12 C79 101.7(14) . . ?
O12 C76 H76A 110.7 . . ?
O12 C76 H76B 110.7 . . ?
H76A C76 H76B 108.8 . . ?
C77 C76 O12 105.3(15) . . ?
C77 C76 H76A 110.7 . . ?
C77 C76 H76B 110.7 . . ?
C76 C77 H77B 109.8 . . ?
C76 C77 H77A 109.8 . . ?
H77B C77 H77A 108.2 . . ?
C78 C77 C76 109.5(18) . . ?
C78 C77 H77B 109.8 . . ?
C78 C77 H77A 109.8 . . ?
C77 C78 H78A 110.2 . . ?
C77 C78 H78B 110.2 . . ?
H78A C78 H78B 108.5 . . ?
C79 C78 C77 107.6(15) . . ?
C79 C78 H78A 110.2 . . ?
C79 C78 H78B 110.2 . . ?
O12 C79 H79A 110.8 . . ?
O12 C79 H79B 110.8 . . ?
C78 C79 O12 104.9(14) . . ?
C78 C79 H79A 110.8 . . ?
C78 C79 H79B 110.8 . . ?
H79A C79 H79B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O1 C11 C12 -164.0(6) . . . . ?
Ce1 O1 C11 C16 17.4(12) . . . . ?
Ce1 O2 C21 C22 145.6(7) . . . . ?
Ce1 O2 C21 C26 -33.7(12) . . . . ?
Ce1 O3 C31 K1 -147.6(3) 2_655 . . . ?
Ce1 O3 C31 C32 119.6(6) 2_655 . . . ?
Ce1 O3 C31 C36 -62.0(7) 2_655 . . . ?
Ce1 O4 C41 C42 164.5(6) 2_655 . . . ?
Ce1 O4 C41 C46 -15.1(12) 2_655 . . . ?
Ce1 O5 C50 C51 148.5(6) . . . . ?
Ce1 O5 C53 C52 -157.2(8) . . . . ?
Ce1 O6 C54 C55 179.6(7) . . . . ?
Ce1 O6 C57 C56B 153.2(11) . . . . ?
Ce1 O6 C57 C56A -164.6(15) . . . . ?
K1 O3 C31 C32 -92.8(6) . . . . ?
K1 O3 C31 C36 85.6(6) . . . . ?
K1 C3 C4 C5 -65.0(6) . . . . ?
K1 C4 C5 C6 -73.4(5) . . . . ?
K1 C4 C5 C8 102.0(5) . . . . ?
K1 C5 C6 C7 -77.5(6) . . . . ?
K1 C5 C8 C36 49.3(5) . . . . ?
K1 C5 C8 C46 177.6(4) . . . . ?
K1 C6 C7 C2 -71.3(6) . . . . ?
K1 C31 C32 C33 107.9(6) . . . . ?
K1 C31 C32 C320 -72.9(7) . . . . ?
K1 C31 C36 C8 61.6(6) . . . . ?
K1 C31 C36 C35 -113.8(6) . . . . ?
O1 C11 C12 C13 177.5(6) . . . . ?
O1 C11 C12 C120 -6.1(10) . . . . ?
O1 C11 C16 C1 2.6(9) . . . . ?
O1 C11 C16 C15 -178.9(6) . . . . ?
O2 C21 C22 C23 -174.4(6) . . . . ?
O2 C21 C22 C220 5.5(10) . . . . ?
O2 C21 C26 C1 -2.5(9) . . . . ?
O2 C21 C26 C25 175.9(6) . . . . ?
O3 C31 C32 C33 -177.9(6) . . . . ?
O3 C31 C32 C320 1.2(10) . . . . ?
O3 C31 C36 C8 -8.7(9) . . . . ?
O3 C31 C36 C35 175.9(6) . . . . ?
O4 C41 C42 C43 178.9(6) . . . . ?
O4 C41 C42 C420 -2.0(11) . . . . ?
O4 C41 C46 C8 -1.5(9) . . . . ?
O4 C41 C46 C45 -178.8(6) . . . . ?
O5 C50 C51 C52 28.6(11) . . . . ?
O6 C54 C55 C56B 23.5(13) . . . . ?
O6 C54 C55 C56A -12.8(17) . . . . ?
C1 C2 C3 K1 -112.4(5) . . . . ?
C1 C2 C3 C4 -172.2(6) . . . . ?
C1 C2 C7 K1 109.3(6) . . . . ?
C1 C2 C7 C6 171.5(6) . . . . ?
C2 C1 C16 C11 121.2(6) . . . . ?
C2 C1 C16 C15 -57.4(8) . . . . ?
C2 C1 C26 C21 -118.3(6) . . . . ?
C2 C1 C26 C25 63.3(8) . . . . ?
C2 C3 C4 K1 65.1(6) . . . . ?
C2 C3 C4 C5 0.1(10) . . . . ?
C3 C2 C7 K1 -62.5(5) . . . . ?
C3 C2 C7 C6 -0.3(9) . . . . ?
C3 C4 C5 K1 73.4(6) . . . . ?
C3 C4 C5 C6 0.0(9) . . . . ?
C3 C4 C5 C8 175.4(6) . . . . ?
C4 C5 C6 K1 77.2(5) . . . . ?
C4 C5 C6 C7 -0.3(9) . . . . ?
C4 C5 C8 C36 -42.2(8) . . . . ?
C4 C5 C8 C46 86.1(8) . . . . ?
C5 C6 C7 K1 71.8(6) . . . . ?
C5 C6 C7 C2 0.5(10) . . . . ?
C5 C8 C36 C31 -90.7(7) . . . . ?
C5 C8 C36 C35 84.6(7) . . . . ?
C5 C8 C46 C41 151.1(6) . . . . ?
C5 C8 C46 C45 -31.7(9) . . . . ?
C6 C5 C8 C36 133.0(6) . . . . ?
C6 C5 C8 C46 -98.7(7) . . . . ?
C7 C2 C3 K1 59.7(5) . . . . ?
C7 C2 C3 C4 0.0(10) . . . . ?
C8 C5 C6 K1 -98.3(5) . . . . ?
C8 C5 C6 C7 -175.8(6) . . . . ?
C11 C12 C13 C14 2.6(12) . . . . ?
C11 C12 C120 C121 -56.2(9) . . . . ?
C11 C12 C120 C122 -174.9(7) . . . . ?
C11 C12 C120 C123 64.0(9) . . . . ?
C12 C11 C16 C1 -176.0(6) . . . . ?
C12 C11 C16 C15 2.6(10) . . . . ?
C12 C13 C14 C15 0.5(13) . . . . ?
C12 C13 C14 C140 179.4(8) . . . . ?
C13 C12 C120 C121 120.1(8) . . . . ?
C13 C12 C120 C122 1.4(10) . . . . ?
C13 C12 C120 C123 -119.7(8) . . . . ?
C13 C14 C15 C16 -2.0(12) . . . . ?
C14 C15 C16 C1 179.1(7) . . . . ?
C14 C15 C16 C11 0.5(11) . . . . ?
C16 C1 C2 C3 -37.2(8) . . . . ?
C16 C1 C2 C7 151.2(6) . . . . ?
C16 C1 C26 C21 110.6(7) . . . . ?
C16 C1 C26 C25 -67.8(8) . . . . ?
C16 C11 C12 C13 -4.0(10) . . . . ?
C16 C11 C12 C120 172.4(6) . . . . ?
C21 C22 C23 C24 -2.8(11) . . . . ?
C21 C22 C220 C221 51.9(10) . . . . ?
C21 C22 C220 C222 -68.7(8) . . . . ?
C21 C22 C220 C223 171.4(7) . . . . ?
C22 C21 C26 C1 178.2(6) . . . . ?
C22 C21 C26 C25 -3.4(10) . . . . ?
C22 C23 C24 C25 -1.0(12) . . . . ?
C22 C23 C24 C240 179.3(8) . . . . ?
C23 C22 C220 C221 -128.2(8) . . . . ?
C23 C22 C220 C222 111.1(8) . . . . ?
C23 C22 C220 C223 -8.7(10) . . . . ?
C23 C24 C25 C26 2.7(11) . . . . ?
C24 C25 C26 C1 177.9(7) . . . . ?
C24 C25 C26 C21 -0.5(11) . . . . ?
C26 C1 C2 C3 -169.4(6) . . . . ?
C26 C1 C2 C7 19.0(9) . . . . ?
C26 C1 C16 C11 -105.9(7) . . . . ?
C26 C1 C16 C15 75.5(8) . . . . ?
C26 C21 C22 C23 4.9(10) . . . . ?
C26 C21 C22 C220 -175.2(6) . . . . ?
C31 C32 C33 C34 -0.3(11) . . . . ?
C31 C32 C320 C321 175.8(7) . . . . ?
C31 C32 C320 C322 -64.9(9) . . . . ?
C31 C32 C320 C323 56.5(9) . . . . ?
C32 C31 C36 C8 169.7(6) . . . . ?
C32 C31 C36 C35 -5.7(10) . . . . ?
C32 C33 C34 C35 -1.1(12) . . . . ?
C32 C33 C34 C340 -178.9(8) . . . . ?
C32 C320 C323 K1 -4.8(8) . . . . ?
C33 C32 C320 C321 -5.1(11) . . . . ?
C33 C32 C320 C322 114.2(8) . . . . ?
C33 C32 C320 C323 -124.4(8) . . . . ?
C33 C34 C35 C36 -0.9(11) . . . . ?
C34 C35 C36 C8 -171.0(6) . . . . ?
C34 C35 C36 C31 4.4(10) . . . . ?
C36 C8 C46 C41 -81.3(7) . . . . ?
C36 C8 C46 C45 95.9(7) . . . . ?
C36 C31 C32 C33 3.7(10) . . . . ?
C36 C31 C32 C320 -177.1(6) . . . . ?
C41 C42 C43 C44 0.5(11) . . . . ?
C41 C42 C420 C421 178.8(8) . . . . ?
C41 C42 C420 C422 57.7(9) . . . . ?
C41 C42 C420 C423 -61.6(10) . . . . ?
C42 C41 C46 C8 178.9(6) . . . . ?
C42 C41 C46 C45 1.6(10) . . . . ?
C42 C43 C44 C45 0.4(12) . . . . ?
C42 C43 C44 C440 -177.9(8) . . . . ?
C43 C42 C420 C421 -2.1(11) . . . . ?
C43 C42 C420 C422 -123.2(8) . . . . ?
C43 C42 C420 C423 117.5(8) . . . . ?
C43 C44 C45 C46 -0.4(11) . . . . ?
C44 C45 C46 C8 -177.8(7) . . . . ?
C44 C45 C46 C41 -0.6(11) . . . . ?
C46 C8 C36 C31 139.1(6) . . . . ?
C46 C8 C36 C35 -45.6(8) . . . . ?
C46 C41 C42 C43 -1.5(10) . . . . ?
C46 C41 C42 C420 177.6(7) . . . . ?
C50 O5 C53 C52 24.7(11) . . . . ?
C50 C51 C52 C53 -13.9(13) . . . . ?
C51 C52 C53 O5 -5.9(14) . . . . ?
C53 O5 C50 C51 -33.2(9) . . . . ?
C54 O6 C57 C56B -25.4(15) . . . . ?
C54 O6 C57 C56A 16.8(19) . . . . ?
C54 C55 C56B C57 -37.5(16) . . . . ?
C54 C55 C56A C57 23(2) . . . . ?
C55 C56B C57 O6 38.9(17) . . . . ?
C55 C56A C57 O6 -25(3) . . . . ?
C57 O6 C54 C55 -1.5(11) . . . . ?
C120 C12 C13 C14 -173.9(8) . . . . ?
C140 C14 C15 C16 179.0(8) . . . . ?
C220 C22 C23 C24 177.4(7) . . . . ?
C240 C24 C25 C26 -177.6(8) . . . . ?
C320 C32 C33 C34 -179.5(7) . . . . ?
C321 C320 C323 K1 -127.7(6) . . . . ?
C322 C320 C323 K1 116.8(6) . . . . ?
C340 C34 C35 C36 176.8(7) . . . . ?
C420 C42 C43 C44 -178.6(7) . . . . ?
C440 C44 C45 C46 178.0(7) . . . . ?
K2 O1AA C66 C67 -170.1(7) . . . . ?
K2 O7 C58 C59 158.4(15) . . . . ?
K2 O7 C61 C60 -153.3(13) . . . . ?
K2 O8 C62 C63 148.1(13) . . . . ?
K2 O8 C65 C64 -149.7(12) . . . . ?
K2 O11 C72 C73 -122.9(17) . . . . ?
K2 O11 C75 C74 123.0(14) . . . . ?
K2 C58 C59 C60 38(4) . . . . ?
O1AA C66 C67 C67 -25.5(17) . . . 2_755 ?
O7 C58 C59 C60 8(3) . . . . ?
O8 C62 C63 C64 17(2) . . . . ?
O11 C72 C73 C74 -26(3) . . . . ?
C58 O7 C61 C60 25(2) . . . . ?
C58 C59 C60 C61 7(3) . . . . ?
C59 C60 C61 O7 -19(3) . . . . ?
C61 O7 C58 K2 -178.7(15) . . . . ?
C61 O7 C58 C59 -20(2) . . . . ?
C62 O8 C65 C64 27(2) . . . . ?
C62 C63 C64 C65 0(2) . . . . ?
C63 C64 C65 O8 -17(2) . . . . ?
C65 O8 C62 C63 -28(2) . . . . ?
C66 O1AA C66 C67 9.9(7) 2_755 . . . ?
C72 O11 C75 C74 -28(2) . . . . ?
C72 C73 C74 C75 8(2) . . . . ?
C73 C74 C75 O11 11.5(17) . . . . ?
C75 O11 C72 C73 34(3) . . . . ?
O10 C68 C69 C70 9(3) . . . . ?
C68 O10 C71 C70 9.9(18) . . . . ?
C68 C69 C70 C71 -2(3) . . . . ?
C69 C70 C71 O10 -5(2) . . . . ?
C71 O10 C68 C69 -11(2) . . . . ?
O12 C76 C77 C78 -15(3) . . . . ?
C76 O12 C79 C78 23(2) . . . . ?
C76 C77 C78 C79 32(3) . . . . ?
C77 C78 C79 O12 -34(2) . . . . ?
C79 O12 C76 C77 -5(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.389 0.750 279.1 37.8 'THF RESIDUE'
2 0.000 0.611 0.250 279.1 37.7 'THF RESIDUE'
3 0.500 0.111 0.250 279.1 37.7 'THF RESIDUE'
4 0.500 0.889 0.750 279.1 37.8 'THF RESIDUE'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

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
0 45 10 0.0281 -0.0000 44.9998 10.0000 -0.0829 0.1060 0.9835
0 -45 -10 0.0281 0.0000 -44.9998 -10.0000 0.0829 -0.1060 -0.9835
-20 -7 23 0.1340 -20.0000 -7.0001 23.0001 -0.6404 0.7347 -0.1362
20 7 -23 0.1340 20.0000 7.0001 -23.0001 0.6404 -0.7347 0.1362
-3 -3 -39 0.1487 -3.0000 -3.0000 -38.9999 0.9574 0.1834 -0.2606
3 3 39 0.1487 3.0000 3.0000 38.9999 -0.9574 -0.1834 0.2606

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form

_vrf_PLAT241_p15164peakhunting_monoclinic 
;
PROBLEM: High ??MainMol?? Ueq as Compared to Neighbors of C59 Check
RESPONSE: Due to large vibration of coordinated solvent molecules.
;
_vrf_PLAT910_p15164peakhunting_monoclinic 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 29 Note
RESPONSE: Large unit cell where low Theta data can not 
be collected due to beam stop.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_po16002_refinalized_fi
# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 1919084'
loop_
_audit_author_name
_audit_author_address
'Kai Wang' 'Georgia Institute of Technology'
_audit_update_record             
;
2019-07-18 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_audit_creation_date             2019-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C106 H134 Ce2 K O8'
_chemical_oxdiff_usercomment     '@ 120 K WK-K2L2Ce2-pyr'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.29805(13)
_cell_length_b                   21.51193(16)
_cell_length_c                   25.0448(4)
_cell_angle_alpha                97.6409(9)
_cell_angle_beta                 103.4543(9)
_cell_angle_gamma                94.2363(6)
_cell_volume                     8930.03(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    73847
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      75.9930
_cell_measurement_theta_min      3.5060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                32721
_reflns_number_total             37007
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         7.471
_refine_diff_density_min         -2.340
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0793
_refine_ls_restrained_S_all      1.053
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.76408(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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 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_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O1 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) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 192.5 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 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

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

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT097_po16002_refinalized_fi 
;
PROBLEM: Large Reported Max. (Positive) Residual Density 7.47 eA-3
RESPONSE: Heavy Pr ion. Can not be resolved by absorbtion correction.
;
_vrf_PLAT241_po16002_refinalized_fi 
;
PROBLEM: High \"i?/?/>!\"i?/?/>/MainMol\"i?/?/>!\"i?/?/>/ Ueq as Compared to Neighbors of C937 Check
RESPONSE: Due to vibration of coordinated pyridine molecules. 
;
_vrf_PLAT411_po16002_refinalized_fi 
;
PROBLEM: Short Inter H...H Contact H907 ..H960 . 1.86 Ang.
RESPONSE: Due to vibration of coordinated pyridine molecules.
;
_vrf_PLAT780_po16002_refinalized_fi 
;
PROBLEM: Coordinates do not Form a Properly Connected Set Please Do !
RESPONSE: Due to symetry of the molecule and least squares refinement.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p17095_orth
_database_code_depnum_ccdc_archive 'CCDC 1919089'
loop_
_audit_author_name
_audit_author_address
'Kai Wang' 'Georgia Institute of Technology'
_audit_update_record             
;
2019-07-18 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H86 O4'
_chemical_formula_sum            'C64 H86 O4'
_chemical_formula_weight         919.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 Ce1 O5'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9580(6)
_cell_length_b                   18.2710(10)
_cell_length_c                   14.4742(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.547(5)
_cell_angle_gamma                90
_cell_volume                     2872.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5590
_cell_measurement_temperature    120.00(14)
_cell_measurement_theta_max      21.1930
_cell_measurement_theta_min      3.0470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 16 16 0.0313
-1 -16 -16 0.0313
-13 -9 9 0.1613
13 9 -9 0.1613
0 -18 15 0.0403
0 18 -15 0.0403

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.427
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.063
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0011 15.9915 15.9955 -0.6529 -0.2173 -0.7448
-1.0011 -15.9915 -15.9955 0.6529 0.2173 0.7448
-12.9979 -8.9887 8.9976 0.6890 0.1954 -0.6545
12.9979 8.9887 -8.9976 -0.6890 -0.1954 0.6545
-0.0033 -17.9969 14.9949 0.5121 -0.7630 -0.4391
0.0033 17.9969 -14.9949 -0.5121 0.7630 0.4391

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1614
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            85016
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.839
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  22.00   1.00   15.00    --  -18.53 -99.00  30.00   47
  2  ω    -88.00  10.00   1.00   15.00    --  -18.53 -77.00 150.00   98
  3  ω    -89.00   4.00   1.00   15.00    --  -18.53 -37.00  60.00   93
  4  ω    -25.00  22.00   1.00   15.00    --  -18.53 -99.00 -90.00   47
  5  ω    -48.00  39.00   1.00   15.00    --   20.25 -57.00 -60.00   87
  6  ω    -48.00  39.00   1.00   15.00    --   20.25 -57.00-120.00   87
  7  ω    -48.00  39.00   1.00   15.00    --   20.25 -57.00   0.00   87
  8  ω    -93.00 -34.00   1.00   15.00    --  -18.53-179.00  30.00   59
  9  ω      2.00  89.00   1.00   15.00    --   20.25  57.00  30.00   87
 10  ω    -25.00  61.00   1.00   15.00    --   20.25 -99.00-180.00   86
 11  ω    -50.00  43.00   1.00   15.00    --   20.25 -37.00  30.00   93
 12  ω    -25.00  61.00   1.00   15.00    --   20.25 -99.00  30.00   86
 13  ω     -8.00  89.00   1.00   15.00    --   20.25  77.00 -60.00   97
 14  ω    -64.00  16.00   1.00   15.00    --  -18.53 109.00-160.00   80
 15  ω    -25.00  22.00   1.00   15.00    --  -18.53 -99.00-180.00   47
 16  ω    -87.00   0.00   1.00   15.00    --  -18.53 -57.00-150.00   87
 17  ω    -93.00 -34.00   1.00   15.00    --  -18.53-179.00  90.00   59
 18  ω    -25.00  57.00   1.00   15.00    --   20.25 -99.00 -60.00   82
 19  ω    -25.00  61.00   1.00   15.00    --   20.25 -99.00 150.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0339838000
_diffrn_orient_matrix_UB_12      -0.0331077000
_diffrn_orient_matrix_UB_13      -0.0055909000
_diffrn_orient_matrix_UB_21      -0.0477094000
_diffrn_orient_matrix_UB_22      0.0183160000
_diffrn_orient_matrix_UB_23      -0.0289086000
_diffrn_orient_matrix_UB_31      0.0288811000
_diffrn_orient_matrix_UB_32      -0.0086775000
_diffrn_orient_matrix_UB_33      -0.0396942000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3757
_reflns_number_total             5866
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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)'
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5866
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0709
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+1.7140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1525
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C242)=Sof(H24d)=Sof(H24e)=Sof(H24f)=Sof(C244)=Sof(H24j)=Sof(H24k)=
 Sof(H24l)=Sof(C246)=Sof(H24p)=Sof(H24q)=Sof(H24r)=1-FVAR(1)
 Sof(C241)=Sof(H24a)=Sof(H24b)=Sof(H24c)=Sof(C243)=Sof(H24g)=Sof(H24h)=
 Sof(H24i)=Sof(C245)=Sof(H24m)=Sof(H24n)=Sof(H24o)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C13(H13), C15(H15), C23(H23), C25(H25)
3.c Idealised Me refined as rotating group:
 C121(H12a,H12b,H12c), C122(H12d,H12e,H12f), C123(H12g,H12h,H12i), C141(H14a,
 H14b,H14c), C142(H14d,H14e,H14f), C143(H14g,H14h,H14i), C221(H22a,H22b,H22c),
 C222(H22d,H22e,H22f), C223(H22g,H22h,H22i), C241(H24a,H24b,H24c), C242(H24d,
 H24e,H24f), C243(H24g,H24h,H24i), C244(H24j,H24k,H24l), C245(H24m,H24n,H24o),
 C246(H24p,H24q,H24r)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O001 O 0.47901(14) 0.58281(9) 0.79574(10) 0.0254(4) Uani 1 1 d . . . . .
O002 O 0.25402(16) 0.64185(9) 0.79790(12) 0.0330(4) Uani 1 1 d . . . . .
C1 C 0.4039(2) 0.59924(13) 0.63120(15) 0.0210(5) Uani 1 1 d . . . . .
H1 H 0.326691 0.621052 0.601967 0.025 Uiso 1 1 calc R . . . .
C2 C 0.4553(2) 0.54908(13) 0.56240(15) 0.0205(5) Uani 1 1 d . . . . .
C3 C 0.5758(2) 0.52431(14) 0.57717(16) 0.0250(6) Uani 1 1 d . . . . .
H3 H 0.627888 0.540587 0.629002 0.030 Uiso 1 1 calc R . . . .
C4 C 0.3800(2) 0.52435(13) 0.48408(16) 0.0242(6) Uani 1 1 d . . . . .
H4 H 0.299044 0.540580 0.472496 0.029 Uiso 1 1 calc R . . . .
C10 C 0.3816(2) 0.55866(13) 0.72635(16) 0.0222(5) Uani 1 1 d . . . . .
C11 C 0.2578(2) 0.58833(13) 0.74798(16) 0.0231(5) Uani 1 1 d . . . . .
C12 C 0.1472(2) 0.55010(13) 0.70109(16) 0.0229(5) Uani 1 1 d . . . . .
C13 C 0.1631(2) 0.47934(13) 0.67884(16) 0.0245(6) Uani 1 1 d . . . . .
H13 H 0.094326 0.453873 0.651170 0.029 Uiso 1 1 calc R . . . .
C14 C 0.2800(2) 0.43939(13) 0.69482(16) 0.0236(5) Uani 1 1 d . . . . .
C15 C 0.3834(2) 0.47738(13) 0.72010(15) 0.0241(6) Uani 1 1 d . . . . .
H15 H 0.457619 0.452563 0.734001 0.029 Uiso 1 1 calc R . . . .
C20 C 0.4912(2) 0.65902(13) 0.67069(16) 0.0227(5) Uani 1 1 d . . . . .
C21 C 0.5299(2) 0.64568(13) 0.76383(16) 0.0220(5) Uani 1 1 d . . . . .
C22 C 0.6140(2) 0.69053(14) 0.81784(16) 0.0247(6) Uani 1 1 d . . . . .
C23 C 0.6536(2) 0.75077(14) 0.77063(17) 0.0278(6) Uani 1 1 d . . . . .
H23 H 0.709741 0.782288 0.804006 0.033 Uiso 1 1 calc R . . . .
C24 C 0.6155(2) 0.76746(14) 0.67689(17) 0.0275(6) Uani 1 1 d . . . . .
C25 C 0.5332(2) 0.71937(13) 0.62633(17) 0.0252(6) Uani 1 1 d . . . . .
H25 H 0.506868 0.727758 0.563497 0.030 Uiso 1 1 calc R . . . .
C120 C 0.0247(2) 0.59022(14) 0.68409(17) 0.0274(6) Uani 1 1 d . . . . .
C121 C 0.0430(2) 0.66040(14) 0.62839(18) 0.0348(7) Uani 1 1 d . . . . .
H12A H 0.106430 0.689776 0.662238 0.052 Uiso 1 1 calc GR . . . .
H12B H -0.032531 0.687637 0.619326 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.066555 0.647488 0.568912 0.052 Uiso 1 1 calc GR . . . .
C122 C -0.0218(2) 0.60973(16) 0.77613(19) 0.0395(7) Uani 1 1 d . . . . .
H12D H -0.033454 0.565718 0.810124 0.059 Uiso 1 1 calc GR . . . .
H12E H -0.098617 0.635392 0.763599 0.059 Uiso 1 1 calc GR . . . .
H12F H 0.037567 0.640315 0.812433 0.059 Uiso 1 1 calc GR . . . .
C123 C -0.0745(2) 0.54446(15) 0.62616(19) 0.0359(7) Uani 1 1 d . . . . .
H12G H -0.045834 0.530039 0.568957 0.054 Uiso 1 1 calc GR . . . .
H12H H -0.148185 0.573009 0.612520 0.054 Uiso 1 1 calc GR . . . .
H12I H -0.091585 0.501630 0.660666 0.054 Uiso 1 1 calc GR . . . .
C140 C 0.2754(2) 0.35633(13) 0.68132(17) 0.0279(6) Uani 1 1 d . . . . .
C141 C 0.1941(3) 0.32308(15) 0.7488(2) 0.0446(8) Uani 1 1 d . . . . .
H14A H 0.193806 0.270747 0.742823 0.067 Uiso 1 1 calc GR . . . .
H14B H 0.111660 0.341291 0.734336 0.067 Uiso 1 1 calc GR . . . .
H14C H 0.225971 0.336352 0.811517 0.067 Uiso 1 1 calc GR . . . .
C142 C 0.2230(3) 0.33801(16) 0.5813(2) 0.0477(8) Uani 1 1 d . . . . .
H14D H 0.141843 0.358358 0.567724 0.072 Uiso 1 1 calc GR . . . .
H14E H 0.218940 0.285839 0.573691 0.072 Uiso 1 1 calc GR . . . .
H14F H 0.275137 0.358302 0.539469 0.072 Uiso 1 1 calc GR . . . .
C143 C 0.4034(2) 0.32238(15) 0.6998(2) 0.0408(7) Uani 1 1 d . . . . .
H14G H 0.455232 0.343386 0.658231 0.061 Uiso 1 1 calc GR . . . .
H14H H 0.397571 0.270493 0.689800 0.061 Uiso 1 1 calc GR . . . .
H14I H 0.438089 0.331904 0.763087 0.061 Uiso 1 1 calc GR . . . .
C220 C 0.6548(2) 0.67518(15) 0.92139(16) 0.0286(6) Uani 1 1 d . . . . .
C221 C 0.7130(2) 0.59877(16) 0.93432(18) 0.0394(7) Uani 1 1 d . . . . .
H22A H 0.654239 0.562561 0.909382 0.059 Uiso 1 1 calc GR . . . .
H22B H 0.736985 0.589645 0.999495 0.059 Uiso 1 1 calc GR . . . .
H22C H 0.784145 0.596358 0.902174 0.059 Uiso 1 1 calc GR . . . .
C222 C 0.5408(2) 0.67876(16) 0.97354(18) 0.0372(7) Uani 1 1 d . . . . .
H22D H 0.504622 0.726601 0.966159 0.056 Uiso 1 1 calc GR . . . .
H22E H 0.565160 0.669145 1.038557 0.056 Uiso 1 1 calc GR . . . .
H22F H 0.481811 0.642777 0.948357 0.056 Uiso 1 1 calc GR . . . .
C223 C 0.7492(2) 0.73141(17) 0.96414(18) 0.0425(8) Uani 1 1 d . . . . .
H22G H 0.821082 0.729144 0.932834 0.064 Uiso 1 1 calc GR . . . .
H22H H 0.771609 0.720817 1.029115 0.064 Uiso 1 1 calc GR . . . .
H22I H 0.714090 0.779561 0.957301 0.064 Uiso 1 1 calc GR . . . .
C240 C 0.6631(2) 0.83619(15) 0.63262(18) 0.0321(6) Uani 1 1 d . . . . .
C241 C 0.6391(5) 0.9030(2) 0.6879(4) 0.0533(17) Uani 0.666(5) 1 d . . P A 1
H24A H 0.552068 0.908430 0.688595 0.080 Uiso 0.666(5) 1 calc GR . P A 1
H24B H 0.670506 0.945434 0.659784 0.080 Uiso 0.666(5) 1 calc GR . P A 1
H24C H 0.679319 0.897877 0.750565 0.080 Uiso 0.666(5) 1 calc GR . P A 1
C242 C 0.7482(12) 0.8872(6) 0.7063(8) 0.073(4) Uani 0.334(5) 1 d . . P A 2
H24D H 0.708988 0.893442 0.761348 0.110 Uiso 0.334(5) 1 calc GR . P A 2
H24E H 0.759257 0.934110 0.678757 0.110 Uiso 0.334(5) 1 calc GR . P A 2
H24F H 0.826941 0.864293 0.722677 0.110 Uiso 0.334(5) 1 calc GR . P A 2
C243 C 0.8012(4) 0.8270(3) 0.6285(4) 0.0428(13) Uani 0.666(5) 1 d . . P A 1
H24G H 0.843127 0.819673 0.690291 0.064 Uiso 0.666(5) 1 calc GR . P A 1
H24H H 0.832593 0.870239 0.602101 0.064 Uiso 0.666(5) 1 calc GR . P A 1
H24I H 0.814447 0.785476 0.590465 0.064 Uiso 0.666(5) 1 calc GR . P A 1
C244 C 0.7280(11) 0.8216(6) 0.5561(9) 0.074(4) Uani 0.334(5) 1 d . . P A 2
H24J H 0.798974 0.792106 0.576577 0.111 Uiso 0.334(5) 1 calc GR . P A 2
H24K H 0.753824 0.866884 0.531192 0.111 Uiso 0.334(5) 1 calc GR . P A 2
H24L H 0.675285 0.795850 0.508682 0.111 Uiso 0.334(5) 1 calc GR . P A 2
C245 C 0.6016(4) 0.8481(2) 0.5310(3) 0.0463(14) Uani 0.666(5) 1 d . . P A 1
H24M H 0.619536 0.807197 0.493335 0.069 Uiso 0.666(5) 1 calc GR . P A 1
H24N H 0.633027 0.892097 0.506619 0.069 Uiso 0.666(5) 1 calc GR . P A 1
H24O H 0.514094 0.852312 0.530020 0.069 Uiso 0.666(5) 1 calc GR . P A 1
C246 C 0.5497(9) 0.8897(6) 0.6011(8) 0.062(4) Uani 0.334(5) 1 d . . P A 2
H24P H 0.488097 0.863906 0.560263 0.093 Uiso 0.334(5) 1 calc GR . P A 2
H24Q H 0.577858 0.931090 0.568932 0.093 Uiso 0.334(5) 1 calc GR . P A 2
H24R H 0.515185 0.906122 0.655030 0.093 Uiso 0.334(5) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C10 1.436(3) . ?
O001 C21 1.383(3) . ?
O002 C11 1.220(3) . ?
C1 C2 1.515(3) . ?
C1 C10 1.611(3) . ?
C1 C20 1.513(3) . ?
C2 C3 1.386(3) . ?
C2 C4 1.387(3) . ?
C3 C4 1.387(3) 3_666 ?
C10 C11 1.531(3) . ?
C10 C15 1.488(3) . ?
C11 C12 1.483(3) . ?
C12 C13 1.349(3) . ?
C12 C120 1.521(3) . ?
C13 C14 1.466(3) . ?
C14 C15 1.338(3) . ?
C14 C140 1.530(3) . ?
C20 C21 1.381(3) . ?
C20 C25 1.385(3) . ?
C21 C22 1.394(3) . ?
C22 C23 1.395(3) . ?
C22 C220 1.533(3) . ?
C23 C24 1.400(3) . ?
C24 C25 1.395(3) . ?
C24 C240 1.532(4) . ?
C120 C121 1.542(3) . ?
C120 C122 1.529(3) . ?
C120 C123 1.531(3) . ?
C140 C141 1.531(3) . ?
C140 C142 1.523(4) . ?
C140 C143 1.525(4) . ?
C220 C221 1.536(4) . ?
C220 C222 1.543(3) . ?
C220 C223 1.530(4) . ?
C240 C241 1.501(5) . ?
C240 C242 1.617(11) . ?
C240 C243 1.532(5) . ?
C240 C244 1.419(11) . ?
C240 C245 1.551(5) . ?
C240 C246 1.599(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 O001 C10 108.49(17) . . ?
C2 C1 C10 113.26(19) . . ?
C20 C1 C2 114.49(18) . . ?
C20 C1 C10 99.72(17) . . ?
C3 C2 C1 121.6(2) . . ?
C3 C2 C4 118.1(2) . . ?
C4 C2 C1 120.2(2) . . ?
C2 C3 C4 121.1(2) . 3_666 ?
C2 C4 C3 120.8(2) . 3_666 ?
O001 C10 C1 105.90(17) . . ?
O001 C10 C11 110.22(18) . . ?
O001 C10 C15 109.54(19) . . ?
C11 C10 C1 104.50(18) . . ?
C15 C10 C1 113.74(18) . . ?
C15 C10 C11 112.65(19) . . ?
O002 C11 C10 120.3(2) . . ?
O002 C11 C12 124.0(2) . . ?
C12 C11 C10 115.6(2) . . ?
C11 C12 C120 119.8(2) . . ?
C13 C12 C11 116.0(2) . . ?
C13 C12 C120 124.2(2) . . ?
C12 C13 C14 125.2(2) . . ?
C13 C14 C140 117.4(2) . . ?
C15 C14 C13 118.4(2) . . ?
C15 C14 C140 124.2(2) . . ?
C14 C15 C10 121.1(2) . . ?
C21 C20 C1 109.8(2) . . ?
C21 C20 C25 121.0(2) . . ?
C25 C20 C1 129.2(2) . . ?
O001 C21 C22 124.5(2) . . ?
C20 C21 O001 112.8(2) . . ?
C20 C21 C22 122.7(2) . . ?
C21 C22 C23 114.5(2) . . ?
C21 C22 C220 121.8(2) . . ?
C23 C22 C220 123.6(2) . . ?
C22 C23 C24 125.0(2) . . ?
C23 C24 C240 120.6(2) . . ?
C25 C24 C23 117.5(2) . . ?
C25 C24 C240 121.9(2) . . ?
C20 C25 C24 119.3(2) . . ?
C12 C120 C121 108.2(2) . . ?
C12 C120 C122 111.0(2) . . ?
C12 C120 C123 111.9(2) . . ?
C122 C120 C121 110.1(2) . . ?
C122 C120 C123 108.1(2) . . ?
C123 C120 C121 107.4(2) . . ?
C14 C140 C141 108.9(2) . . ?
C142 C140 C14 109.9(2) . . ?
C142 C140 C141 109.9(2) . . ?
C142 C140 C143 107.5(2) . . ?
C143 C140 C14 111.5(2) . . ?
C143 C140 C141 109.0(2) . . ?
C22 C220 C221 110.4(2) . . ?
C22 C220 C222 108.6(2) . . ?
C221 C220 C222 109.2(2) . . ?
C223 C220 C22 111.6(2) . . ?
C223 C220 C221 108.3(2) . . ?
C223 C220 C222 108.7(2) . . ?
C24 C240 C242 113.3(4) . . ?
C24 C240 C245 112.5(2) . . ?
C24 C240 C246 109.0(4) . . ?
C241 C240 C24 110.5(2) . . ?
C241 C240 C243 110.6(3) . . ?
C241 C240 C245 107.9(3) . . ?
C243 C240 C24 108.6(3) . . ?
C243 C240 C245 106.7(3) . . ?
C244 C240 C24 113.9(5) . . ?
C244 C240 C242 108.6(7) . . ?
C244 C240 C246 110.0(7) . . ?
C246 C240 C242 101.3(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.893
_oxdiff_exptl_absorpt_empirical_full_min 0.714
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_po16012_reint_0p83a
_database_code_depnum_ccdc_archive 'CCDC 1919086'
loop_
_audit_author_name
_audit_author_address
'Kai Wang' 'Georgia Institute of Technology'
_audit_update_record             
;
2019-07-18 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_audit_creation_date             2019-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C144 H204 K O12 Pr2, C24 H48 K O6, 3(C4 H8 O)'
_chemical_formula_sum            'C180 H276 K2 O21 Pr2'
_chemical_formula_weight         3136.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C106 H134 Pr2 K O8'
_chemical_oxdiff_usercomment     '@ 120 K WK-575'
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'
K K 0.3868 1.0657 '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'
Pr Pr -2.4164 10.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.6073(7)
_cell_length_b                   31.2563(11)
_cell_length_c                   33.684(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.184(5)
_cell_angle_gamma                90
_cell_volume                     19218.7(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9504
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      67.7920
_cell_measurement_theta_min      3.5260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.661
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43h (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6720
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 4 0.0639
5 0 -4 0.0639
0 5 1 0.0738
0 -5 -1 0.0934
0 0 -1 0.0151
0 0 1 0.0151

_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.9920 0.0038 4.0116 0.0009 -0.4262 0.0169
4.9920 -0.0038 -4.0116 -0.0009 0.4262 -0.0169
0.0015 5.0003 0.9940 0.0086 -0.0015 0.2506
-0.0015 -5.0003 -0.9940 -0.0086 0.0015 -0.2506
-0.0007 -0.0009 -0.9997 -0.0447 0.0111 -0.0070
0.0007 0.0009 0.9997 0.0447 -0.0111 0.0070

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2725
_diffrn_reflns_av_unetI/netI     0.1480
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            238347
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.128
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -17.00   1.00   15.00    --  -43.17 -57.00 -60.00   96
  2  ω   -116.00 -21.00   1.00   15.00    --  -43.17 -38.00 150.00   95
  3  ω    -96.00  -2.00   1.00   15.00    --  -43.17 125.00  60.00   94
  4  ω    -70.00  27.00   1.00   15.00    --  -43.17  57.00 -60.00   97
  5  ω   -113.00 -17.00   1.00   15.00    --  -43.17 -57.00  30.00   96
  6  ω     23.00  98.00   1.00   15.00    --   43.17-125.00 -30.00   75
  7  ω     39.00 121.00   1.00   30.00    --  111.00-125.00 -60.00   82
  8  ω     36.00 135.00   1.00   30.00    --  111.00 -30.00 120.00   99
  9  ω     36.00 135.00   1.00   30.00    --  111.00 -30.00-120.00   99
 10  ω     41.00 139.00   1.00   30.00    --  111.00 -61.00-180.00   98
 11  ω     48.00  73.00   1.00   30.00    --  111.00-125.00 150.00   25
 12  ω     89.00 121.00   1.00   30.00    --  111.00-125.00 150.00   32
 13  ω    116.00 154.00   1.00   30.00    --  111.00 -15.00 -90.00   38
 14  ω     92.00 161.00   1.00   30.00    --  111.00  15.00-150.00   69
 15  ω     80.00 107.00   1.00   30.00    --  111.00 -94.00  30.00   27
 16  ω     47.00 129.00   1.00   30.00    --  111.00 -30.00 -30.00   82
 17  ω     30.00 108.00   1.00   30.00    --  111.00 -94.00-180.00   78
 18  ω     58.00 108.00   1.00   30.00    --  111.00 -94.00 120.00   50
 19  ω     64.00 121.00   1.00   30.00    --  111.00-125.00   0.00   57
 20  ω     89.00 176.00   1.00   30.00    --  111.00  15.00 150.00   87
 21  ω     30.00  65.00   1.00   30.00    --  111.00 -94.00  30.00   35
 22  ω    112.00 138.00   1.00   30.00    --  111.00 -77.00 -30.00   26
 23  ω     56.00 109.00   1.00   30.00    --  111.00 -94.00   0.00   53
 24  ω     77.00 137.00   1.00   30.00    --  111.00 -61.00 -30.00   60
 25  ω     32.00  89.00   1.00   30.00    --  111.00 -15.00 -90.00   57
 26  ω     82.00 110.00   1.00   30.00    --  111.00  77.00 -90.00   28
 27  ω     75.00 121.00   1.00   30.00    --  111.00-125.00-120.00   46
 28  ω     39.00 141.00   1.00   30.00    --  111.00 -77.00-120.00  102
 29  ω    116.00 145.00   1.00   30.00    --  111.00  30.00-120.00   29
 30  ω     38.00  64.00   1.00   30.00    --  111.00 -77.00 -30.00   26
 31  ω     87.00 148.00   1.00   30.00    --  111.00  30.00 -60.00   61
 32  ω    143.00 178.00   1.00   30.00    --  111.00  77.00 -90.00   35
 33  ω     77.00 104.00   1.00   30.00    --  111.00 -94.00 -30.00   27
 34  ω    110.00 135.00   1.00   30.00    --  111.00 -77.00 120.00   25
 35  ω     40.00  83.00   1.00   30.00    --  111.00 -77.00 120.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0357636000
_diffrn_orient_matrix_UB_12      -0.0071843000
_diffrn_orient_matrix_UB_13      0.0447223000
_diffrn_orient_matrix_UB_21      0.0763996000
_diffrn_orient_matrix_UB_22      0.0018983000
_diffrn_orient_matrix_UB_23      -0.0111702000
_diffrn_orient_matrix_UB_31      0.0022792000
_diffrn_orient_matrix_UB_32      0.0487223000
_diffrn_orient_matrix_UB_33      0.0070039000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18518
_reflns_number_total             34807
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     50.38
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_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)'
_refine_diff_density_max         2.523
_refine_diff_density_min         -2.007
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.000060(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1895
_refine_ls_number_reflns         34807
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1678
_refine_ls_R_factor_gt           0.1068
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1664P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2719
_refine_ls_wR_factor_ref         0.3281
_refine_special_details          ?
_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. Rigid body (RIGU) restrains
 C441, C440, C442, C443
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C1(H1), C1A(H1A), C8A(H8A), C8(H8)
3.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), 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), C926(H92M,H92N),
 C927(H92O,H92P), C928(H92Q,H92R), C929(H92S,H92T), C930(H93A,H93B), C931(H93C,
 H93D), C932(H93E,H93F), C933(H93G,H93H), C934(H93I,H93J), C935(H93K,H93L),
 C936(H93M,H93N), C937(H93O,H93P), C938(H93Q,H93R), C939(H93S,H93T), C941(H94A,
 H94B), C940(H94C,H94D), C942(H94E,H94F), C943(H94G,H94H), C944(H94I,H94J),
 C945(H94K,H94L), C946(H94M,H94N), C947(H94O,H94P), C948(H94Q,H94R), C949(H94S,
 H94T), C950(H95A,H95B), C951(H95C,H95D)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C4(H4), C4A(H4A), C6A(H6A), C6(H6), C7A(H7A), C7(H7),
 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), C83(H83), C85(H85)
3.d Idealised Me refined as rotating group:
 C121(H12A,H12B,H12C), C122(H12D,H12E,H12F), C123(H12G,H12H,H12I), C141(H14A,
 H14B,H14C), C142(H14D,H14E,H14F), C143(H14G,H14H,H14I), C221(H22A,H22B,H22C),
 C222(H22D,H22E,H22F), C223(H22G,H22H,H22I), C241(H24A,H24B,H24C), C242(H24D,
 H24E,H24F), C243(H24G,H24H,H24I), C321(H32A,H32B,H32C), C322(H32D,H32E,H32F),
 C323(H32G,H32H,H32I), C341(H34A,H34B,H34C), C342(H34D,H34E,H34F), C343(H34G,
 H34H,H34I), C421(H42A,H42B,H42C), C422(H42D,H42E,H42F), C423(H42G,H42H,H42I),
 C441(H44A,H44B,H44C), C442(H44D,H44E,H44F), C443(H44G,H44H,H44I), C521(H52A,
 H52B,H52C), C522(H52D,H52E,H52F), C523(H52G,H52H,H52I), C541(H54A,H54B,H54C),
 C542(H54D,H54E,H54F), C543(H54G,H54H,H54I), C621(H62A,H62B,H62C), C622(H62D,
 H62E,H62F), C623(H62G,H62H,H62I), C641(H64A,H64B,H64C), C642(H64D,H64E,H64F),
 C643(H64G,H64H,H64I), C721(H72A,H72B,H72C), C722(H72D,H72E,H72F), C723(H72G,
 H72H,H72I), C741(H74A,H74B,H74C), C742(H74D,H74E,H74F), C743(H74G,H74H,H74I),
 C821(H82A,H82B,H82C), C822(H82D,H82E,H82F), C823(H82G,H82H,H82I), C841(H84A,
 H84B,H84C), C842(H84D,H84E,H84F), C843(H84G,H84H,H84I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pr1 Pr 0.06892(3) 0.28470(2) 0.64522(2) 0.04813(17) Uani 1 1 d . . . . .
Pr2 Pr 0.26506(3) 0.48191(2) 0.87025(2) 0.04806(17) Uani 1 1 d . . . . .
K1 K 0.16871(12) 0.36706(6) 0.76951(7) 0.0523(5) Uani 1 1 d . . . . .
O1 O 0.1134(4) 0.2984(2) 0.7145(2) 0.0529(17) Uani 1 1 d . . . . .
O2 O 0.1737(4) 0.2646(2) 0.6251(2) 0.0545(17) Uani 1 1 d . . . . .
O3 O 0.2376(4) 0.51931(19) 0.8135(2) 0.0522(17) Uani 1 1 d . . . . .
O4 O 0.3832(4) 0.4695(2) 0.8630(2) 0.0539(17) Uani 1 1 d . . . . .
O5 O 0.2323(3) 0.41306(18) 0.8410(2) 0.0488(16) Uani 1 1 d . . . . .
O6 O 0.1596(3) 0.50615(19) 0.8889(2) 0.0477(15) Uani 1 1 d . . . . .
O7 O 0.0728(4) 0.35070(18) 0.6180(2) 0.0493(16) Uani 1 1 d . . . . .
O8 O -0.0484(4) 0.29313(18) 0.6547(2) 0.0539(18) Uani 1 1 d . . . . .
O9 O -0.0050(4) 0.2649(2) 0.5750(3) 0.063(2) Uani 1 1 d . . . . .
O10 O 0.0731(4) 0.2036(2) 0.6593(3) 0.0587(19) Uani 1 1 d . . . . .
O11 O 0.3281(4) 0.5515(2) 0.8992(2) 0.0551(18) Uani 1 1 d . . . . .
O12 O 0.2815(4) 0.4537(2) 0.9440(2) 0.0594(18) Uani 1 1 d . . . . .
C1 C 0.2519(5) 0.3057(3) 0.6915(3) 0.045(2) Uani 1 1 d . . . . .
H1 H 0.202755 0.312704 0.676458 0.054 Uiso 1 1 calc R . . . .
C1A C 0.0878(5) 0.4466(3) 0.8345(3) 0.043(2) Uani 1 1 d . . . . .
H1A H 0.131960 0.462347 0.831582 0.051 Uiso 1 1 calc R . . . .
C2A C 0.0520(5) 0.4340(3) 0.7917(3) 0.048(2) Uani 1 1 d . . . . .
C2 C 0.2812(5) 0.3478(3) 0.7098(3) 0.050(2) Uani 1 1 d . . . . .
C3 C 0.3386(5) 0.3512(3) 0.7440(3) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.364008 0.326723 0.754358 0.053 Uiso 1 1 calc R . . . .
C3A C -0.0007(5) 0.4015(3) 0.7838(3) 0.050(2) Uani 1 1 d . . . . .
H3A H -0.018435 0.388977 0.805035 0.060 Uiso 1 1 calc R . . . .
C4 C 0.3576(5) 0.3900(3) 0.7623(3) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.398122 0.391565 0.783313 0.060 Uiso 1 1 calc R . . . .
C4A C -0.0265(5) 0.3880(3) 0.7444(3) 0.047(2) Uani 1 1 d . . . . .
H4A H -0.063548 0.367569 0.739838 0.057 Uiso 1 1 calc R . . . .
C5 C 0.3178(5) 0.4272(3) 0.7503(3) 0.0413(19) Uani 1 1 d . . . . .
C5A C 0.0013(5) 0.4038(3) 0.7106(3) 0.048(2) Uani 1 1 d . . . . .
C6A C 0.0544(5) 0.4359(3) 0.7194(3) 0.047(2) Uani 1 1 d . . . . .
H6A H 0.073911 0.447994 0.698633 0.056 Uiso 1 1 calc R . . . .
C6 C 0.2609(5) 0.4240(3) 0.7177(3) 0.049(2) Uani 1 1 d . . . . .
H6 H 0.233895 0.448280 0.708537 0.059 Uiso 1 1 calc R . . . .
C7A C 0.0785(5) 0.4498(3) 0.7590(3) 0.050(2) Uani 1 1 d . . . . .
H7A H 0.114298 0.470943 0.763700 0.060 Uiso 1 1 calc R . . . .
C7 C 0.2429(5) 0.3855(3) 0.6981(3) 0.045(2) Uani 1 1 d . . . . .
H7 H 0.203801 0.384773 0.676207 0.054 Uiso 1 1 calc R . . . .
C8A C -0.0190(5) 0.3819(3) 0.6693(3) 0.042(2) Uani 1 1 d . . . . .
H8A H 0.013182 0.356849 0.671505 0.050 Uiso 1 1 calc R . . . .
C8 C 0.3306(5) 0.4673(3) 0.7765(3) 0.043(2) Uani 1 1 d . . . . .
H8 H 0.305166 0.461635 0.798833 0.052 Uiso 1 1 calc R . . . .
C10 C 0.2382(5) 0.2745(3) 0.7242(3) 0.047(2) Uani 1 1 d . . . . .
C11 C 0.1688(5) 0.2743(3) 0.7350(3) 0.048(2) Uani 1 1 d . . . . .
C12 C 0.1567(5) 0.2484(3) 0.7673(4) 0.052(2) Uani 1 1 d . . . . .
C13 C 0.2151(6) 0.2211(3) 0.7866(4) 0.057(3) Uani 1 1 d . . . . .
H13 H 0.208152 0.203996 0.808135 0.068 Uiso 1 1 calc R . . . .
C14 C 0.2818(6) 0.2197(3) 0.7738(4) 0.057(3) Uani 1 1 d . . . . .
C15 C 0.2935(5) 0.2469(3) 0.7425(4) 0.053(2) Uani 1 1 d . . . . .
H15 H 0.338087 0.246454 0.733950 0.064 Uiso 1 1 calc R . . . .
C016 C 0.2041(5) 0.5644(3) 0.7541(3) 0.048(2) Uani 1 1 d . . . . .
C20 C 0.2907(5) 0.2861(3) 0.6595(3) 0.046(2) Uani 1 1 d . . . . .
C21 C 0.2474(5) 0.2654(3) 0.6272(3) 0.048(2) Uani 1 1 d . . . . .
C22 C 0.2808(5) 0.2473(3) 0.5960(3) 0.053(2) Uani 1 1 d . . . . .
C23 C 0.3571(6) 0.2488(3) 0.6027(4) 0.056(3) Uani 1 1 d . . . . .
H23 H 0.379818 0.236238 0.583372 0.068 Uiso 1 1 calc R . . . .
C24 C 0.4019(5) 0.2675(3) 0.6360(4) 0.058(3) Uani 1 1 d . . . . .
C25 C 0.3672(5) 0.2866(3) 0.6634(4) 0.053(2) Uani 1 1 d . . . . .
H25 H 0.395186 0.300546 0.685486 0.063 Uiso 1 1 calc R . . . .
C30 C 0.2934(5) 0.5076(3) 0.7561(3) 0.048(2) Uani 1 1 d . . . . .
C31 C 0.2447(5) 0.5305(3) 0.7759(3) 0.050(2) Uani 1 1 d . . . . .
C33 C 0.2145(6) 0.5735(3) 0.7155(4) 0.055(3) Uani 1 1 d . . . . .
H33 H 0.186585 0.595303 0.701346 0.066 Uiso 1 1 calc R . . . .
C34 C 0.2637(6) 0.5524(3) 0.6964(3) 0.052(2) Uani 1 1 d . . . . .
C35 C 0.3017(5) 0.5179(3) 0.7176(4) 0.052(3) Uani 1 1 d . . . . .
H35 H 0.333266 0.501777 0.705340 0.062 Uiso 1 1 calc R . . . .
C40 C 0.4104(5) 0.4747(3) 0.7971(3) 0.045(2) Uani 1 1 d . . . . .
C41 C 0.4321(5) 0.4743(3) 0.8395(3) 0.050(2) Uani 1 1 d . . . . .
C42 C 0.5074(5) 0.4793(3) 0.8569(3) 0.051(2) Uani 1 1 d . . . . .
C43 C 0.5579(7) 0.4872(3) 0.8312(4) 0.058(3) Uani 1 1 d . . . . .
H43 H 0.607220 0.490568 0.842622 0.070 Uiso 1 1 calc R . . . .
C44 C 0.5354(5) 0.4902(3) 0.7881(4) 0.057(3) Uani 1 1 d . . . . .
C45 C 0.4612(5) 0.4817(3) 0.7726(3) 0.050(2) Uani 1 1 d . . . . .
H45 H 0.445363 0.480737 0.744703 0.060 Uiso 1 1 calc R . . . .
C50 C 0.1158(6) 0.4077(3) 0.8596(3) 0.046(2) Uani 1 1 d . . . . .
C51 C 0.1868(5) 0.3921(3) 0.8597(3) 0.053(2) Uani 1 1 d . . . . .
C52 C 0.2069(5) 0.3520(3) 0.8804(4) 0.052(2) Uani 1 1 d . . . . .
C53 C 0.1554(5) 0.3317(3) 0.8999(3) 0.050(2) Uani 1 1 d . . . . .
H53 H 0.168118 0.305541 0.912468 0.060 Uiso 1 1 calc R . . . .
C54 C 0.0879(5) 0.3482(3) 0.9013(3) 0.048(2) Uani 1 1 d . . . . .
C55 C 0.0680(5) 0.3868(3) 0.8805(3) 0.047(2) Uani 1 1 d . . . . .
H55 H 0.022142 0.398665 0.880599 0.056 Uiso 1 1 calc R . . . .
C60 C 0.0466(5) 0.4767(3) 0.8572(3) 0.044(2) Uani 1 1 d . . . . .
C61 C 0.0867(6) 0.5055(3) 0.8845(3) 0.051(2) Uani 1 1 d . . . . .
C62 C 0.0498(5) 0.5325(3) 0.9083(3) 0.048(2) Uani 1 1 d . . . . .
C63 C -0.0251(5) 0.5279(3) 0.9048(3) 0.049(2) Uani 1 1 d . . . . .
H63 H -0.048816 0.545381 0.920586 0.059 Uiso 1 1 calc R . . . .
C64 C -0.0675(5) 0.4981(3) 0.8786(4) 0.051(2) Uani 1 1 d . . . . .
C65 C -0.0301(5) 0.4745(3) 0.8539(3) 0.049(2) Uani 1 1 d . . . . .
H65 H -0.056841 0.456623 0.834395 0.058 Uiso 1 1 calc R . . . .
C70 C 0.0037(5) 0.4090(3) 0.6368(3) 0.045(2) Uani 1 1 d . . . . .
C71 C 0.0521(5) 0.3913(3) 0.6131(3) 0.049(2) Uani 1 1 d . . . . .
C72 C 0.0783(6) 0.4173(3) 0.5849(3) 0.053(2) Uani 1 1 d . . . . .
C73 C 0.0539(6) 0.4596(3) 0.5801(4) 0.055(3) Uani 1 1 d . . . . .
H73 H 0.071296 0.477026 0.561634 0.066 Uiso 1 1 calc R . . . .
C74 C 0.0031(6) 0.4769(3) 0.6026(3) 0.053(2) Uani 1 1 d . . . . .
C75 C -0.0203(6) 0.4513(3) 0.6306(3) 0.051(2) Uani 1 1 d . . . . .
H75 H -0.052895 0.462290 0.645734 0.061 Uiso 1 1 calc R . . . .
C80 C -0.0961(5) 0.3635(3) 0.6593(3) 0.044(2) Uani 1 1 d . . . . .
C81 C -0.1066(5) 0.3190(3) 0.6529(3) 0.048(2) Uani 1 1 d . . . . .
C82 C -0.1787(5) 0.3028(3) 0.6454(4) 0.055(3) Uani 1 1 d . . . . .
C83 C -0.2368(6) 0.3306(3) 0.6413(4) 0.059(3) Uani 1 1 d . . . . .
H83 H -0.284121 0.319609 0.634932 0.071 Uiso 1 1 calc R . . . .
C84 C -0.2274(5) 0.3750(3) 0.6463(3) 0.051(2) Uani 1 1 d . . . . .
C85 C -0.1563(6) 0.3908(3) 0.6559(4) 0.059(3) Uani 1 1 d . . . . .
H85 H -0.148708 0.419976 0.660172 0.071 Uiso 1 1 calc R . . . .
C120 C 0.0851(5) 0.2477(3) 0.7836(3) 0.051(2) Uani 1 1 d . . . . .
C121 C 0.0249(5) 0.2261(4) 0.7515(4) 0.066(3) Uani 1 1 d . . . . .
H12A H 0.019338 0.241633 0.726487 0.099 Uiso 1 1 calc GR . . . .
H12B H -0.020653 0.226280 0.760847 0.099 Uiso 1 1 calc GR . . . .
H12C H 0.038853 0.197162 0.747321 0.099 Uiso 1 1 calc GR . . . .
C122 C 0.0594(6) 0.2927(3) 0.7913(4) 0.055(3) Uani 1 1 d . . . . .
H12D H 0.095925 0.306658 0.811136 0.083 Uiso 1 1 calc GR . . . .
H12E H 0.014335 0.291061 0.801137 0.083 Uiso 1 1 calc GR . . . .
H12F H 0.051642 0.308752 0.766563 0.083 Uiso 1 1 calc GR . . . .
C123 C 0.0923(6) 0.2231(4) 0.8241(4) 0.063(3) Uani 1 1 d . . . . .
H12G H 0.045369 0.221859 0.831853 0.094 Uiso 1 1 calc GR . . . .
H12H H 0.126523 0.237656 0.844677 0.094 Uiso 1 1 calc GR . . . .
H12I H 0.109457 0.194632 0.820789 0.094 Uiso 1 1 calc GR . . . .
C140 C 0.3404(5) 0.1882(3) 0.7946(4) 0.056(3) Uani 1 1 d . . . . .
C141 C 0.3141(8) 0.1425(4) 0.7845(6) 0.097(5) Uani 1 1 d . . . . .
H14A H 0.351760 0.122752 0.796207 0.145 Uiso 1 1 calc GR . . . .
H14B H 0.303076 0.138837 0.755675 0.145 Uiso 1 1 calc GR . . . .
H14C H 0.270812 0.137251 0.795324 0.145 Uiso 1 1 calc GR . . . .
C142 C 0.4134(7) 0.1934(5) 0.7813(6) 0.099(5) Uani 1 1 d . . . . .
H14D H 0.447695 0.172795 0.795138 0.148 Uiso 1 1 calc GR . . . .
H14E H 0.431936 0.221709 0.787707 0.148 Uiso 1 1 calc GR . . . .
H14F H 0.406826 0.188818 0.752623 0.148 Uiso 1 1 calc GR . . . .
C143 C 0.3551(8) 0.1933(5) 0.8405(4) 0.097(5) Uani 1 1 d . . . . .
H14G H 0.309695 0.191258 0.849901 0.145 Uiso 1 1 calc GR . . . .
H14H H 0.376972 0.220729 0.847681 0.145 Uiso 1 1 calc GR . . . .
H14I H 0.387694 0.171141 0.852698 0.145 Uiso 1 1 calc GR . . . .
C220 C 0.2327(6) 0.2282(3) 0.5580(4) 0.061(3) Uani 1 1 d . . . . .
C221 C 0.2809(7) 0.2100(4) 0.5290(4) 0.071(3) Uani 1 1 d . . . . .
H22A H 0.306831 0.185240 0.541047 0.107 Uiso 1 1 calc GR . . . .
H22B H 0.315308 0.231358 0.524246 0.107 Uiso 1 1 calc GR . . . .
H22C H 0.250136 0.202133 0.503726 0.107 Uiso 1 1 calc GR . . . .
C222 C 0.1867(6) 0.1907(3) 0.5688(4) 0.067(3) Uani 1 1 d . . . . .
H22D H 0.218624 0.168423 0.581471 0.100 Uiso 1 1 calc GR . . . .
H22E H 0.156086 0.179858 0.544689 0.100 Uiso 1 1 calc GR . . . .
H22F H 0.156567 0.200433 0.587184 0.100 Uiso 1 1 calc GR . . . .
C223 C 0.1863(7) 0.2639(4) 0.5364(4) 0.070(3) Uani 1 1 d . . . . .
H22G H 0.158388 0.276683 0.554400 0.105 Uiso 1 1 calc GR . . . .
H22H H 0.153647 0.252527 0.513186 0.105 Uiso 1 1 calc GR . . . .
H22I H 0.217399 0.285066 0.527816 0.105 Uiso 1 1 calc GR . . . .
C240 C 0.4846(5) 0.2683(3) 0.6390(4) 0.058(3) Uani 1 1 d . . . . .
C241 C 0.5250(6) 0.2857(5) 0.6786(4) 0.080(4) Uani 1 1 d . . . . .
H24A H 0.512773 0.269250 0.700436 0.120 Uiso 1 1 calc GR . . . .
H24B H 0.511290 0.315033 0.681290 0.120 Uiso 1 1 calc GR . . . .
H24C H 0.576821 0.284039 0.679496 0.120 Uiso 1 1 calc GR . . . .
C242 C 0.5103(6) 0.2229(4) 0.6325(6) 0.096(5) Uani 1 1 d . . . . .
H24D H 0.487669 0.213205 0.605997 0.144 Uiso 1 1 calc GR . . . .
H24E H 0.496841 0.204247 0.652501 0.144 Uiso 1 1 calc GR . . . .
H24F H 0.562581 0.222731 0.634996 0.144 Uiso 1 1 calc GR . . . .
C243 C 0.5061(7) 0.2958(5) 0.6053(5) 0.092(5) Uani 1 1 d . . . . .
H24G H 0.558392 0.295460 0.607790 0.138 Uiso 1 1 calc GR . . . .
H24H H 0.489805 0.324637 0.607620 0.138 Uiso 1 1 calc GR . . . .
H24I H 0.483557 0.284398 0.579376 0.138 Uiso 1 1 calc GR . . . .
C320 C 0.1493(5) 0.5898(3) 0.7738(3) 0.049(2) Uani 1 1 d . . . . .
C321 C 0.1869(6) 0.6124(3) 0.8133(4) 0.063(3) Uani 1 1 d . . . . .
H32A H 0.231445 0.625636 0.809292 0.094 Uiso 1 1 calc GR . . . .
H32B H 0.197852 0.591671 0.834697 0.094 Uiso 1 1 calc GR . . . .
H32C H 0.154642 0.633765 0.820475 0.094 Uiso 1 1 calc GR . . . .
C322 C 0.1093(6) 0.6251(3) 0.7460(4) 0.061(3) Uani 1 1 d . . . . .
H32D H 0.088391 0.613055 0.720174 0.091 Uiso 1 1 calc GR . . . .
H32E H 0.143528 0.647141 0.742598 0.091 Uiso 1 1 calc GR . . . .
H32F H 0.071140 0.637096 0.758087 0.091 Uiso 1 1 calc GR . . . .
C323 C 0.0880(6) 0.5604(3) 0.7833(4) 0.061(3) Uani 1 1 d . . . . .
H32G H 0.054313 0.577015 0.795289 0.092 Uiso 1 1 calc GR . . . .
H32H H 0.109145 0.538419 0.801842 0.092 Uiso 1 1 calc GR . . . .
H32I H 0.062318 0.547542 0.758741 0.092 Uiso 1 1 calc GR . . . .
C340 C 0.2692(6) 0.5592(3) 0.6527(4) 0.056(3) Uani 1 1 d . . . . .
C341 C 0.2387(7) 0.5195(4) 0.6265(4) 0.070(3) Uani 1 1 d . . . . .
H34A H 0.264644 0.494281 0.637466 0.106 Uiso 1 1 calc GR . . . .
H34B H 0.245289 0.523701 0.599189 0.106 Uiso 1 1 calc GR . . . .
H34C H 0.187522 0.516187 0.626725 0.106 Uiso 1 1 calc GR . . . .
C342 C 0.2288(8) 0.5994(4) 0.6340(4) 0.079(4) Uani 1 1 d . . . . .
H34D H 0.237899 0.603490 0.607161 0.119 Uiso 1 1 calc GR . . . .
H34E H 0.246212 0.623870 0.650337 0.119 Uiso 1 1 calc GR . . . .
H34F H 0.177196 0.596071 0.632852 0.119 Uiso 1 1 calc GR . . . .
C343 C 0.3501(7) 0.5636(5) 0.6482(4) 0.082(4) Uani 1 1 d . . . . .
H34G H 0.371958 0.587680 0.663661 0.122 Uiso 1 1 calc GR . . . .
H34H H 0.352172 0.567780 0.620189 0.122 Uiso 1 1 calc GR . . . .
H34I H 0.376448 0.538049 0.657887 0.122 Uiso 1 1 calc GR . . . .
C420 C 0.5378(6) 0.4741(4) 0.9024(4) 0.059(3) Uani 1 1 d . . . . .
C421 C 0.5152(6) 0.4289(4) 0.9150(4) 0.069(3) Uani 1 1 d . . . . .
H42A H 0.463678 0.424748 0.905153 0.104 Uiso 1 1 calc GR . . . .
H42B H 0.525689 0.426557 0.943951 0.104 Uiso 1 1 calc GR . . . .
H42C H 0.542206 0.407508 0.903609 0.104 Uiso 1 1 calc GR . . . .
C422 C 0.5037(6) 0.5071(4) 0.9276(4) 0.066(3) Uani 1 1 d . . . . .
H42D H 0.451411 0.503688 0.922356 0.099 Uiso 1 1 calc GR . . . .
H42E H 0.515610 0.535538 0.920170 0.099 Uiso 1 1 calc GR . . . .
H42F H 0.522805 0.502641 0.955854 0.099 Uiso 1 1 calc GR . . . .
C423 C 0.6207(6) 0.4777(4) 0.9145(4) 0.068(3) Uani 1 1 d . . . . .
H42G H 0.634972 0.475510 0.943404 0.102 Uiso 1 1 calc GR . . . .
H42H H 0.636273 0.504828 0.905789 0.102 Uiso 1 1 calc GR . . . .
H42I H 0.643186 0.455073 0.902016 0.102 Uiso 1 1 calc GR . . . .
C440 C 0.5918(6) 0.4984(4) 0.7616(4) 0.065(3) Uani 1 1 d . U . . .
C441 C 0.6316(14) 0.4579(5) 0.7565(8) 0.182(11) Uani 1 1 d . U . . .
H44A H 0.597559 0.437123 0.742729 0.274 Uiso 1 1 calc GR . . . .
H44B H 0.654275 0.446992 0.782533 0.274 Uiso 1 1 calc GR . . . .
H44C H 0.668501 0.463448 0.740774 0.274 Uiso 1 1 calc GR . . . .
C442 C 0.5576(9) 0.5135(11) 0.7206(7) 0.235(15) Uani 1 1 d . U . . .
H44D H 0.524540 0.536571 0.722703 0.353 Uiso 1 1 calc GR . . . .
H44E H 0.531147 0.490380 0.705632 0.353 Uiso 1 1 calc GR . . . .
H44F H 0.595081 0.523293 0.706748 0.353 Uiso 1 1 calc GR . . . .
C443 C 0.6445(10) 0.5321(6) 0.7780(6) 0.133(7) Uani 1 1 d . U . . .
H44G H 0.671892 0.540380 0.757893 0.199 Uiso 1 1 calc GR . . . .
H44H H 0.677401 0.521466 0.801483 0.199 Uiso 1 1 calc GR . . . .
H44I H 0.618579 0.556479 0.785469 0.199 Uiso 1 1 calc GR . . . .
C520 C 0.2829(5) 0.3313(3) 0.8815(3) 0.050(2) Uani 1 1 d . . . . .
C521 C 0.3434(6) 0.3617(3) 0.9035(4) 0.059(3) Uani 1 1 d . . . . .
H52A H 0.341920 0.362400 0.931857 0.089 Uiso 1 1 calc GR . . . .
H52B H 0.335351 0.389964 0.892435 0.089 Uiso 1 1 calc GR . . . .
H52C H 0.390452 0.351535 0.900008 0.089 Uiso 1 1 calc GR . . . .
C522 C 0.2968(6) 0.3242(3) 0.8391(4) 0.060(3) Uani 1 1 d . . . . .
H52D H 0.254799 0.310755 0.822796 0.090 Uiso 1 1 calc GR . . . .
H52E H 0.338875 0.306116 0.840265 0.090 Uiso 1 1 calc GR . . . .
H52F H 0.305530 0.351212 0.827289 0.090 Uiso 1 1 calc GR . . . .
C523 C 0.2922(7) 0.2882(3) 0.9030(4) 0.065(3) Uani 1 1 d . . . . .
H52G H 0.339561 0.276676 0.901857 0.098 Uiso 1 1 calc GR . . . .
H52H H 0.254880 0.268896 0.889958 0.098 Uiso 1 1 calc GR . . . .
H52I H 0.287989 0.291944 0.930744 0.098 Uiso 1 1 calc GR . . . .
C540 C 0.0340(6) 0.3277(3) 0.9236(4) 0.060(3) Uani 1 1 d . . . . .
C541 C -0.0433(7) 0.3252(5) 0.8978(5) 0.091(5) Uani 1 1 d . . . . .
H54A H -0.075819 0.312391 0.913256 0.137 Uiso 1 1 calc GR . . . .
H54B H -0.042351 0.308110 0.874166 0.137 Uiso 1 1 calc GR . . . .
H54C H -0.060096 0.353471 0.889636 0.137 Uiso 1 1 calc GR . . . .
C542 C 0.0309(10) 0.3536(5) 0.9609(5) 0.101(6) Uani 1 1 d . . . . .
H54D H 0.026440 0.383345 0.953937 0.152 Uiso 1 1 calc GR . . . .
H54E H 0.074938 0.349045 0.980634 0.152 Uiso 1 1 calc GR . . . .
H54F H -0.010629 0.344780 0.971917 0.152 Uiso 1 1 calc GR . . . .
C543 C 0.0556(8) 0.2811(4) 0.9359(5) 0.081(4) Uani 1 1 d . . . . .
H54G H 0.053440 0.264037 0.911983 0.121 Uiso 1 1 calc GR . . . .
H54H H 0.022210 0.269777 0.951662 0.121 Uiso 1 1 calc GR . . . .
H54I H 0.104467 0.280563 0.951599 0.121 Uiso 1 1 calc GR . . . .
C620 C 0.0924(6) 0.5661(3) 0.9376(4) 0.056(3) Uani 1 1 d . . . . .
C621 C 0.1474(6) 0.5420(4) 0.9707(4) 0.062(3) Uani 1 1 d . . . . .
H62A H 0.171196 0.562058 0.990574 0.093 Uiso 1 1 calc GR . . . .
H62B H 0.183468 0.527845 0.958514 0.093 Uiso 1 1 calc GR . . . .
H62C H 0.121561 0.521170 0.983538 0.093 Uiso 1 1 calc GR . . . .
C622 C 0.1330(6) 0.5964(3) 0.9150(4) 0.066(3) Uani 1 1 d . . . . .
H62D H 0.164266 0.614500 0.933876 0.100 Uiso 1 1 calc GR . . . .
H62E H 0.098417 0.613690 0.896953 0.100 Uiso 1 1 calc GR . . . .
H62F H 0.162049 0.580306 0.899612 0.100 Uiso 1 1 calc GR . . . .
C623 C 0.0411(7) 0.5921(4) 0.9591(5) 0.080(4) Uani 1 1 d . . . . .
H62G H 0.068705 0.613729 0.975633 0.121 Uiso 1 1 calc GR . . . .
H62H H 0.018789 0.573357 0.975844 0.121 Uiso 1 1 calc GR . . . .
H62I H 0.003620 0.605326 0.939313 0.121 Uiso 1 1 calc GR . . . .
C640 C -0.1481(5) 0.4914(3) 0.8809(3) 0.050(2) Uani 1 1 d . . . . .
C641 C -0.1532(7) 0.4746(4) 0.9225(4) 0.081(4) Uani 1 1 d . . . . .
H64A H -0.203746 0.472149 0.924569 0.121 Uiso 1 1 calc GR . . . .
H64B H -0.128715 0.493951 0.942781 0.121 Uiso 1 1 calc GR . . . .
H64C H -0.130335 0.446947 0.926393 0.121 Uiso 1 1 calc GR . . . .
C642 C -0.1914(6) 0.5328(3) 0.8727(4) 0.071(4) Uani 1 1 d . . . . .
H64D H -0.166441 0.555171 0.889507 0.107 Uiso 1 1 calc GR . . . .
H64E H -0.239359 0.528880 0.878636 0.107 Uiso 1 1 calc GR . . . .
H64F H -0.195656 0.540589 0.844757 0.107 Uiso 1 1 calc GR . . . .
C643 C -0.1849(6) 0.4584(4) 0.8493(4) 0.069(3) Uani 1 1 d . . . . .
H64G H -0.158494 0.431858 0.853248 0.103 Uiso 1 1 calc GR . . . .
H64H H -0.184563 0.469002 0.822554 0.103 Uiso 1 1 calc GR . . . .
H64I H -0.234564 0.453802 0.852309 0.103 Uiso 1 1 calc GR . . . .
C720 C 0.1309(6) 0.4003(3) 0.5584(3) 0.055(2) Uani 1 1 d . . . . .
C721 C 0.0923(7) 0.3663(4) 0.5301(4) 0.070(3) Uani 1 1 d . . . . .
H72A H 0.084584 0.341390 0.545364 0.105 Uiso 1 1 calc GR . . . .
H72B H 0.121947 0.358868 0.510728 0.105 Uiso 1 1 calc GR . . . .
H72C H 0.045928 0.377083 0.516119 0.105 Uiso 1 1 calc GR . . . .
C722 C 0.1553(7) 0.4354(4) 0.5311(4) 0.071(3) Uani 1 1 d . . . . .
H72D H 0.184278 0.422569 0.513627 0.106 Uiso 1 1 calc GR . . . .
H72E H 0.183820 0.456576 0.547785 0.106 Uiso 1 1 calc GR . . . .
H72F H 0.112798 0.448576 0.515084 0.106 Uiso 1 1 calc GR . . . .
C723 C 0.2004(6) 0.3820(4) 0.5852(4) 0.067(3) Uani 1 1 d . . . . .
H72G H 0.187294 0.359122 0.601424 0.100 Uiso 1 1 calc GR . . . .
H72H H 0.224694 0.404169 0.602606 0.100 Uiso 1 1 calc GR . . . .
H72I H 0.232702 0.371431 0.568473 0.100 Uiso 1 1 calc GR . . . .
C740 C -0.0222(6) 0.5244(3) 0.5988(4) 0.058(3) Uani 1 1 d . . . . .
C741 C -0.1054(6) 0.5259(4) 0.5869(4) 0.069(3) Uani 1 1 d . . . . .
H74A H -0.120394 0.515850 0.559637 0.104 Uiso 1 1 calc GR . . . .
H74B H -0.121895 0.554812 0.588771 0.104 Uiso 1 1 calc GR . . . .
H74C H -0.126416 0.508013 0.604844 0.104 Uiso 1 1 calc GR . . . .
C742 C 0.0108(7) 0.5484(3) 0.5668(4) 0.070(3) Uani 1 1 d . . . . .
H74D H -0.012965 0.539220 0.540329 0.105 Uiso 1 1 calc GR . . . .
H74E H 0.062230 0.542333 0.570682 0.105 Uiso 1 1 calc GR . . . .
H74F H 0.003625 0.578579 0.569516 0.105 Uiso 1 1 calc GR . . . .
C743 C 0.0039(7) 0.5467(3) 0.6397(4) 0.071(3) Uani 1 1 d . . . . .
H74G H -0.008831 0.576449 0.637237 0.106 Uiso 1 1 calc GR . . . .
H74H H 0.056059 0.543801 0.647597 0.106 Uiso 1 1 calc GR . . . .
H74I H -0.019309 0.533689 0.659766 0.106 Uiso 1 1 calc GR . . . .
C820 C -0.1940(6) 0.2534(3) 0.6453(4) 0.062(3) Uani 1 1 d . . . . .
C821 C -0.2771(5) 0.2428(4) 0.6393(5) 0.078(4) Uani 1 1 d . . . . .
H82A H -0.283639 0.212381 0.639774 0.117 Uiso 1 1 calc GR . . . .
H82B H -0.302023 0.253981 0.613790 0.117 Uiso 1 1 calc GR . . . .
H82C H -0.297005 0.255634 0.660762 0.117 Uiso 1 1 calc GR . . . .
C822 C -0.1547(7) 0.2348(4) 0.6855(5) 0.076(4) Uani 1 1 d . . . . .
H82D H -0.157642 0.204116 0.684444 0.114 Uiso 1 1 calc GR . . . .
H82E H -0.177451 0.245104 0.706903 0.114 Uiso 1 1 calc GR . . . .
H82F H -0.104204 0.243378 0.690505 0.114 Uiso 1 1 calc GR . . . .
C823 C -0.1655(6) 0.2322(4) 0.6098(4) 0.071(4) Uani 1 1 d . . . . .
H82G H -0.115264 0.240006 0.610999 0.106 Uiso 1 1 calc GR . . . .
H82H H -0.194442 0.241688 0.584558 0.106 Uiso 1 1 calc GR . . . .
H82I H -0.169239 0.201625 0.611700 0.106 Uiso 1 1 calc GR . . . .
C840 C -0.2967(6) 0.4043(3) 0.6415(4) 0.061(3) Uani 1 1 d . . . . .
C841 C -0.3464(6) 0.3897(4) 0.6705(4) 0.066(3) Uani 1 1 d . . . . .
H84A H -0.391043 0.405979 0.665343 0.099 Uiso 1 1 calc GR . . . .
H84B H -0.321682 0.394247 0.697967 0.099 Uiso 1 1 calc GR . . . .
H84C H -0.357538 0.359882 0.666348 0.099 Uiso 1 1 calc GR . . . .
C842 C -0.2786(5) 0.4519(4) 0.6468(6) 0.104(6) Uani 1 1 d . . . . .
H84D H -0.263885 0.458280 0.675133 0.155 Uiso 1 1 calc GR . . . .
H84E H -0.321131 0.468485 0.635624 0.155 Uiso 1 1 calc GR . . . .
H84F H -0.239445 0.458835 0.633138 0.155 Uiso 1 1 calc GR . . . .
C843 C -0.3397(7) 0.3994(5) 0.5977(5) 0.088(4) Uani 1 1 d . . . . .
H84G H -0.337170 0.370202 0.589222 0.132 Uiso 1 1 calc GR . . . .
H84H H -0.318728 0.417712 0.580124 0.132 Uiso 1 1 calc GR . . . .
H84I H -0.389950 0.407192 0.596597 0.132 Uiso 1 1 calc GR . . . .
C900 C -0.0071(7) 0.2288(3) 0.5477(4) 0.072(3) Uani 1 1 d . . . . .
H90A H -0.006730 0.202004 0.562204 0.087 Uiso 1 1 calc R . . . .
H90B H 0.034414 0.229440 0.534184 0.087 Uiso 1 1 calc R . . . .
C901 C -0.0773(8) 0.2344(6) 0.5181(5) 0.104(6) Uani 1 1 d . . . . .
H90C H -0.117629 0.221157 0.527918 0.125 Uiso 1 1 calc R . . . .
H90D H -0.074047 0.221969 0.492113 0.125 Uiso 1 1 calc R . . . .
C902 C -0.0875(10) 0.2828(5) 0.5146(5) 0.104(6) Uani 1 1 d . . . . .
H90E H -0.059047 0.295070 0.496154 0.125 Uiso 1 1 calc R . . . .
H90F H -0.138627 0.290395 0.505736 0.125 Uiso 1 1 calc R . . . .
C903 C -0.0595(7) 0.2967(3) 0.5568(4) 0.067(3) Uani 1 1 d . . . . .
H90G H -0.037209 0.324758 0.557204 0.081 Uiso 1 1 calc R . . . .
H90H H -0.099148 0.298043 0.571686 0.081 Uiso 1 1 calc R . . . .
C904 C 0.1433(6) 0.1833(3) 0.6758(4) 0.062(3) Uani 1 1 d . . . . .
H90I H 0.156173 0.187249 0.704894 0.074 Uiso 1 1 calc R . . . .
H90J H 0.182044 0.195110 0.663557 0.074 Uiso 1 1 calc R . . . .
C905 C 0.1315(6) 0.1364(3) 0.6653(4) 0.060(3) Uani 1 1 d . . . . .
H90K H 0.164922 0.118493 0.683853 0.072 Uiso 1 1 calc R . . . .
H90L H 0.137539 0.130710 0.637852 0.072 Uiso 1 1 calc R . . . .
C906 C 0.0528(6) 0.1295(3) 0.6699(5) 0.070(4) Uani 1 1 d . . . . .
H90M H 0.049545 0.125037 0.697975 0.084 Uiso 1 1 calc R . . . .
H90N H 0.031031 0.105256 0.653963 0.084 Uiso 1 1 calc R . . . .
C907 C 0.0161(6) 0.1716(3) 0.6536(4) 0.066(3) Uani 1 1 d . . . . .
H90O H -0.005829 0.168859 0.625172 0.079 Uiso 1 1 calc R . . . .
H90P H -0.021896 0.179342 0.668378 0.079 Uiso 1 1 calc R . . . .
C908 C 0.3679(7) 0.5750(3) 0.8719(4) 0.061(3) Uani 1 1 d . . . . .
H90Q H 0.338270 0.577777 0.844975 0.073 Uiso 1 1 calc R . . . .
H90R H 0.413512 0.560803 0.870081 0.073 Uiso 1 1 calc R . . . .
C909 C 0.3823(8) 0.6192(3) 0.8927(5) 0.083(4) Uani 1 1 d . . . . .
H90S H 0.433320 0.621696 0.905910 0.100 Uiso 1 1 calc R . . . .
H90T H 0.371108 0.641949 0.872864 0.100 Uiso 1 1 calc R . . . .
C910 C 0.3340(9) 0.6224(4) 0.9231(5) 0.092(5) Uani 1 1 d . . . . .
H91A H 0.355328 0.640491 0.945732 0.110 Uiso 1 1 calc R . . . .
H91B H 0.285712 0.633064 0.911075 0.110 Uiso 1 1 calc R . . . .
C911 C 0.3315(7) 0.5768(4) 0.9354(4) 0.073(3) Uani 1 1 d . . . . .
H91C H 0.374958 0.569582 0.955236 0.088 Uiso 1 1 calc R . . . .
H91D H 0.288744 0.571572 0.947218 0.088 Uiso 1 1 calc R . . . .
C912 C 0.3481(7) 0.4538(4) 0.9759(4) 0.067(3) Uani 1 1 d . . . . .
H91E H 0.359827 0.482592 0.985868 0.080 Uiso 1 1 calc R . . . .
H91F H 0.389526 0.442311 0.965802 0.080 Uiso 1 1 calc R . . . .
C913 C 0.3291(7) 0.4260(4) 1.0083(4) 0.072(3) Uani 1 1 d . . . . .
H91G H 0.356109 0.434380 1.034721 0.087 Uiso 1 1 calc R . . . .
H91H H 0.339349 0.396164 1.003599 0.087 Uiso 1 1 calc R . . . .
C914 C 0.2461(7) 0.4335(4) 1.0048(4) 0.067(3) Uani 1 1 d . . . . .
H91I H 0.223288 0.410444 1.017089 0.081 Uiso 1 1 calc R . . . .
H91J H 0.236357 0.460495 1.017038 0.081 Uiso 1 1 calc R . . . .
C915 C 0.2212(6) 0.4343(3) 0.9600(4) 0.057(3) Uani 1 1 d . . . . .
H91K H 0.211436 0.405578 0.949551 0.068 Uiso 1 1 calc R . . . .
H91L H 0.176989 0.451271 0.952576 0.068 Uiso 1 1 calc R . . . .
K2 K 0.69481(18) 0.25820(9) 0.85041(10) 0.0795(8) Uani 1 1 d . . . . .
O13 O 0.6671(5) 0.2046(3) 0.7834(3) 0.085(3) Uani 1 1 d . . . . .
O14 O 0.7307(7) 0.3137(3) 0.7984(3) 0.102(3) Uani 1 1 d . . . . .
O15 O 0.5592(6) 0.2945(3) 0.8249(3) 0.091(3) Uani 1 1 d . . . . .
O16 O 0.6332(7) 0.2122(4) 0.9012(4) 0.104(3) Uani 1 1 d . . . . .
O17 O 0.7277(6) 0.3174(3) 0.9108(3) 0.092(3) Uani 1 1 d . . . . .
O18 O 0.8255(7) 0.2204(4) 0.8683(4) 0.111(4) Uani 1 1 d . . . . .
C916 C 0.6894(13) 0.1873(8) 0.7507(7) 0.178(13) Uani 1 1 d . . . . .
H91M H 0.738976 0.176562 0.758896 0.214 Uiso 1 1 calc R . . . .
H91N H 0.689988 0.209409 0.730530 0.214 Uiso 1 1 calc R . . . .
C917 C 0.6408(8) 0.1519(6) 0.7323(6) 0.102(5) Uani 1 1 d . . . . .
H91O H 0.618271 0.158566 0.704603 0.123 Uiso 1 1 calc R . . . .
H91P H 0.668276 0.125437 0.732629 0.123 Uiso 1 1 calc R . . . .
C918 C 0.5861(11) 0.1480(9) 0.7571(7) 0.154(10) Uani 1 1 d . . . . .
H91Q H 0.586328 0.119422 0.768279 0.185 Uiso 1 1 calc R . . . .
H91R H 0.537757 0.153882 0.741301 0.185 Uiso 1 1 calc R . . . .
C919 C 0.6063(10) 0.1812(6) 0.7912(7) 0.122(7) Uani 1 1 d . . . . .
H91S H 0.565292 0.200212 0.791727 0.146 Uiso 1 1 calc R . . . .
H91T H 0.618820 0.166949 0.817245 0.146 Uiso 1 1 calc R . . . .
C920 C 0.7435(9) 0.3036(5) 0.7587(4) 0.086(4) Uani 1 1 d . . . . .
H92A H 0.702078 0.312090 0.738085 0.103 Uiso 1 1 calc R . . . .
H92B H 0.751770 0.273162 0.756205 0.103 Uiso 1 1 calc R . . . .
C921 C 0.8092(8) 0.3280(4) 0.7548(5) 0.085(4) Uani 1 1 d . . . . .
H92C H 0.809270 0.334799 0.726742 0.103 Uiso 1 1 calc R . . . .
H92D H 0.853412 0.312204 0.765920 0.103 Uiso 1 1 calc R . . . .
C922 C 0.8035(9) 0.3684(5) 0.7792(5) 0.099(5) Uani 1 1 d . . . . .
H92E H 0.851542 0.380713 0.789088 0.119 Uiso 1 1 calc R . . . .
H92F H 0.772871 0.389612 0.762986 0.119 Uiso 1 1 calc R . . . .
C923 C 0.7696(10) 0.3534(5) 0.8134(5) 0.103(6) Uani 1 1 d . . . . .
H92G H 0.806800 0.347800 0.837304 0.124 Uiso 1 1 calc R . . . .
H92H H 0.735664 0.374577 0.820096 0.124 Uiso 1 1 calc R . . . .
C924 C 0.5441(9) 0.3007(4) 0.7831(5) 0.083(4) Uani 1 1 d . . . . .
H92I H 0.494855 0.291109 0.771668 0.100 Uiso 1 1 calc R . . . .
H92J H 0.578400 0.284756 0.770534 0.100 Uiso 1 1 calc R . . . .
C925 C 0.5515(7) 0.3492(4) 0.7756(5) 0.081(4) Uani 1 1 d . . . . .
H92K H 0.594888 0.355297 0.764628 0.097 Uiso 1 1 calc R . . . .
H92L H 0.508787 0.360151 0.757232 0.097 Uiso 1 1 calc R . . . .
C926 C 0.5576(8) 0.3682(4) 0.8172(5) 0.081(4) Uani 1 1 d . . . . .
H92M H 0.525385 0.392705 0.816447 0.097 Uiso 1 1 calc R . . . .
H92N H 0.607480 0.377254 0.827816 0.097 Uiso 1 1 calc R . . . .
C927 C 0.5351(9) 0.3330(4) 0.8431(5) 0.090(4) Uani 1 1 d . . . . .
H92O H 0.559549 0.335921 0.871117 0.108 Uiso 1 1 calc R . . . .
H92P H 0.482554 0.332805 0.841568 0.108 Uiso 1 1 calc R . . . .
C928 C 0.5547(11) 0.2122(10) 0.8978(8) 0.191(15) Uani 1 1 d . . . . .
H92Q H 0.529530 0.217056 0.870101 0.230 Uiso 1 1 calc R . . . .
H92R H 0.538996 0.233346 0.915335 0.230 Uiso 1 1 calc R . . . .
C929 C 0.5423(13) 0.1659(12) 0.9119(9) 0.28(2) Uani 1 1 d . . . . .
H92S H 0.498490 0.164232 0.923369 0.332 Uiso 1 1 calc R . . . .
H92T H 0.538075 0.145879 0.889556 0.332 Uiso 1 1 calc R . . . .
C930 C 0.6103(12) 0.1568(11) 0.9437(10) 0.234(19) Uani 1 1 d . . . . .
H93A H 0.604817 0.166823 0.970215 0.281 Uiso 1 1 calc R . . . .
H93B H 0.622154 0.126576 0.945138 0.281 Uiso 1 1 calc R . . . .
C931 C 0.6630(13) 0.1806(7) 0.9287(7) 0.142(8) Uani 1 1 d . . . . .
H93C H 0.695723 0.193961 0.951243 0.170 Uiso 1 1 calc R . . . .
H93D H 0.691959 0.161309 0.915615 0.170 Uiso 1 1 calc R . . . .
C932 C 0.7437(10) 0.2991(5) 0.9497(6) 0.107(6) Uani 1 1 d . . . . .
H93E H 0.787085 0.281231 0.952644 0.128 Uiso 1 1 calc R . . . .
H93F H 0.703090 0.281650 0.954460 0.128 Uiso 1 1 calc R . . . .
C933 C 0.7566(11) 0.3360(5) 0.9793(6) 0.117(7) Uani 1 1 d . . . . .
H93G H 0.737345 0.329591 1.003389 0.140 Uiso 1 1 calc R . . . .
H93H H 0.808464 0.342331 0.987085 0.140 Uiso 1 1 calc R . . . .
C934 C 0.7176(9) 0.3712(5) 0.9572(5) 0.091(4) Uani 1 1 d . . . . .
H93I H 0.740029 0.398408 0.966256 0.109 Uiso 1 1 calc R . . . .
H93J H 0.666648 0.371605 0.959958 0.109 Uiso 1 1 calc R . . . .
C935 C 0.7242(11) 0.3622(4) 0.9155(6) 0.107(6) Uani 1 1 d . . . . .
H93K H 0.682238 0.373631 0.896868 0.128 Uiso 1 1 calc R . . . .
H93L H 0.768114 0.375444 0.909679 0.128 Uiso 1 1 calc R . . . .
C936 C 0.8720(11) 0.2141(7) 0.8392(6) 0.121(7) Uani 1 1 d . . . . .
H93M H 0.901505 0.239362 0.837589 0.145 Uiso 1 1 calc R . . . .
H93N H 0.842703 0.208417 0.812661 0.145 Uiso 1 1 calc R . . . .
C937 C 0.9193(8) 0.1772(4) 0.8532(5) 0.082(4) Uani 1 1 d . . . . .
H93O H 0.965468 0.179055 0.844017 0.098 Uiso 1 1 calc R . . . .
H93P H 0.895321 0.150472 0.843955 0.098 Uiso 1 1 calc R . . . .
C938 C 0.9304(9) 0.1814(5) 0.8992(6) 0.107(6) Uani 1 1 d . . . . .
H93Q H 0.932677 0.153543 0.911995 0.129 Uiso 1 1 calc R . . . .
H93R H 0.975092 0.197007 0.909911 0.129 Uiso 1 1 calc R . . . .
C939 C 0.8659(8) 0.2053(5) 0.9055(5) 0.080(4) Uani 1 1 d . . . . .
H93S H 0.835106 0.186827 0.918236 0.096 Uiso 1 1 calc R . . . .
H93T H 0.881154 0.229259 0.923371 0.096 Uiso 1 1 calc R . . . .
C941 C 0.4151(13) 0.0995(7) 0.6240(6) 0.163(12) Uani 1 1 d . . . . .
H94A H 0.441726 0.105735 0.602615 0.196 Uiso 1 1 calc R . . . .
H94B H 0.403014 0.069265 0.622560 0.196 Uiso 1 1 calc R . . . .
C940 C 0.4603(9) 0.1082(4) 0.6615(5) 0.089(5) Uani 1 1 d . . . . .
H94C H 0.504719 0.122450 0.657631 0.107 Uiso 1 1 calc R . . . .
H94D H 0.473784 0.081791 0.676212 0.107 Uiso 1 1 calc R . . . .
O19 O 0.4178(7) 0.1368(4) 0.6851(5) 0.134(5) Uani 1 1 d . . . . .
C942 C 0.3442(10) 0.1388(7) 0.6568(8) 0.144(10) Uani 1 1 d . . . . .
H94E H 0.308520 0.121830 0.667354 0.173 Uiso 1 1 calc R . . . .
H94F H 0.326891 0.168117 0.653762 0.173 Uiso 1 1 calc R . . . .
C943 C 0.3542(11) 0.1218(8) 0.6179(7) 0.139(8) Uani 1 1 d . . . . .
H94G H 0.313023 0.103797 0.606312 0.167 Uiso 1 1 calc R . . . .
H94H H 0.357218 0.145101 0.599203 0.167 Uiso 1 1 calc R . . . .
O20 O -0.1944(6) 0.3663(4) 0.4880(4) 0.103(3) Uani 1 1 d . . . . .
C944 C -0.1345(9) 0.3926(5) 0.4832(5) 0.098(5) Uani 1 1 d . . . . .
H94I H -0.140739 0.402792 0.455508 0.118 Uiso 1 1 calc R . . . .
H94J H -0.088908 0.376755 0.489615 0.118 Uiso 1 1 calc R . . . .
C945 C -0.1335(10) 0.4287(6) 0.5111(6) 0.118(7) Uani 1 1 d . . . . .
H94K H -0.164964 0.451707 0.498600 0.142 Uiso 1 1 calc R . . . .
H94L H -0.084161 0.439674 0.519851 0.142 Uiso 1 1 calc R . . . .
C946 C -0.1615(10) 0.4097(7) 0.5452(6) 0.124(7) Uani 1 1 d . . . . .
H94M H -0.122095 0.397076 0.564797 0.149 Uiso 1 1 calc R . . . .
H94N H -0.186239 0.431006 0.558660 0.149 Uiso 1 1 calc R . . . .
C947 C -0.2127(9) 0.3770(5) 0.5258(5) 0.093(5) Uani 1 1 d . . . . .
H94O H -0.209553 0.351849 0.542856 0.112 Uiso 1 1 calc R . . . .
H94P H -0.262482 0.387853 0.521622 0.112 Uiso 1 1 calc R . . . .
O21 O -0.1322(6) 0.5100(3) 0.6943(3) 0.090(3) Uani 1 1 d . . . . .
C948 C -0.1635(8) 0.5520(4) 0.6917(5) 0.081(4) Uani 1 1 d . . . . .
H94Q H -0.216165 0.550591 0.689820 0.098 Uiso 1 1 calc R . . . .
H94R H -0.153222 0.567227 0.668382 0.098 Uiso 1 1 calc R . . . .
C949 C -0.1275(9) 0.5733(5) 0.7301(4) 0.089(4) Uani 1 1 d . . . . .
H94S H -0.157218 0.596653 0.736973 0.107 Uiso 1 1 calc R . . . .
H94T H -0.079505 0.584199 0.728094 0.107 Uiso 1 1 calc R . . . .
C950 C -0.1219(8) 0.5378(4) 0.7602(4) 0.076(3) Uani 1 1 d . . . . .
H95A H -0.165301 0.536535 0.772185 0.091 Uiso 1 1 calc R . . . .
H95B H -0.079187 0.541347 0.781607 0.091 Uiso 1 1 calc R . . . .
C951 C -0.1153(8) 0.4983(4) 0.7358(5) 0.080(4) Uani 1 1 d . . . . .
H95C H -0.065849 0.486954 0.742637 0.096 Uiso 1 1 calc R . . . .
H95D H -0.148985 0.476451 0.741477 0.096 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O1 2.360(8) . ?
Pr1 O2 2.273(7) . ?
Pr1 O7 2.264(6) . ?
Pr1 O8 2.281(7) . ?
Pr1 O9 2.571(8) . ?
Pr1 O10 2.578(6) . ?
Pr2 O3 2.216(7) . ?
Pr2 O4 2.292(7) . ?
Pr2 O5 2.395(6) . ?
Pr2 O6 2.302(6) . ?
Pr2 O11 2.572(6) . ?
Pr2 O12 2.598(8) . ?
K1 O1 2.891(8) . ?
K1 O5 2.858(7) . ?
K1 C2A 3.207(8) . ?
K1 C2 3.227(10) . ?
K1 C6A 3.256(10) . ?
K1 C6 3.213(9) . ?
K1 C7A 3.067(9) . ?
K1 C7 3.053(10) . ?
K1 C11 3.122(9) . ?
K1 C51 3.093(11) . ?
K1 C122 3.265(10) . ?
K1 C522 3.286(12) . ?
O1 C11 1.353(12) . ?
O2 C21 1.360(11) . ?
O3 C31 1.342(13) . ?
O4 C41 1.325(12) . ?
O5 C51 1.323(12) . ?
O6 C61 1.335(12) . ?
O7 C71 1.326(11) . ?
O8 C81 1.344(11) . ?
O9 C900 1.451(13) . ?
O9 C903 1.465(13) . ?
O10 C904 1.461(12) . ?
O10 C907 1.443(12) . ?
O11 C908 1.482(12) . ?
O11 C911 1.446(14) . ?
O12 C912 1.474(13) . ?
O12 C915 1.465(12) . ?
C1 H1 0.9800 . ?
C1 C2 1.508(12) . ?
C1 C10 1.532(14) . ?
C1 C20 1.537(13) . ?
C1A H1A 0.9800 . ?
C1A C2A 1.518(14) . ?
C1A C50 1.514(12) . ?
C1A C60 1.511(12) . ?
C2A C3A 1.402(14) . ?
C2A C7A 1.382(14) . ?
C2 C3 1.416(14) . ?
C2 C7 1.395(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(13) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.386(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(13) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.428(14) . ?
C5 C6 1.374(14) . ?
C5 C8 1.525(12) . ?
C5A C6A 1.399(13) . ?
C5A C8A 1.531(14) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.391(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(13) . ?
C7A H7A 0.9300 . ?
C7 H7 0.9300 . ?
C8A H8A 0.9800 . ?
C8A C70 1.506(12) . ?
C8A C80 1.522(11) . ?
C8 H8 0.9800 . ?
C8 C30 1.534(13) . ?
C8 C40 1.529(13) . ?
C10 C11 1.406(13) . ?
C10 C15 1.391(14) . ?
C11 C12 1.409(15) . ?
C12 C13 1.433(14) . ?
C12 C120 1.537(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.392(15) . ?
C14 C15 1.405(16) . ?
C14 C140 1.533(14) . ?
C15 H15 0.9300 . ?
C016 C31 1.421(13) . ?
C016 C33 1.382(15) . ?
C016 C320 1.540(12) . ?
C20 C21 1.384(14) . ?
C20 C25 1.403(13) . ?
C21 C22 1.436(14) . ?
C22 C23 1.395(14) . ?
C22 C220 1.534(15) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(16) . ?
C24 C25 1.362(15) . ?
C24 C240 1.524(13) . ?
C25 H25 0.9300 . ?
C30 C31 1.421(13) . ?
C30 C35 1.371(15) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(14) . ?
C34 C35 1.406(14) . ?
C34 C340 1.510(15) . ?
C35 H35 0.9300 . ?
C40 C41 1.408(15) . ?
C40 C45 1.387(13) . ?
C41 C42 1.419(14) . ?
C42 C43 1.419(15) . ?
C42 C420 1.535(16) . ?
C43 H43 0.9300 . ?
C43 C44 1.432(16) . ?
C44 C45 1.404(14) . ?
C44 C440 1.526(15) . ?
C45 H45 0.9300 . ?
C50 C51 1.407(14) . ?
C50 C55 1.398(14) . ?
C51 C52 1.448(14) . ?
C52 C53 1.413(14) . ?
C52 C520 1.549(13) . ?
C53 H53 0.9300 . ?
C53 C54 1.368(13) . ?
C54 C55 1.409(13) . ?
C54 C540 1.507(14) . ?
C55 H55 0.9300 . ?
C60 C61 1.396(14) . ?
C60 C65 1.411(13) . ?
C61 C62 1.428(13) . ?
C62 C63 1.383(13) . ?
C62 C620 1.550(13) . ?
C63 H63 0.9300 . ?
C63 C64 1.414(14) . ?
C64 C65 1.396(14) . ?
C64 C640 1.531(12) . ?
C65 H65 0.9300 . ?
C70 C71 1.427(13) . ?
C70 C75 1.400(13) . ?
C71 C72 1.409(14) . ?
C72 C73 1.397(14) . ?
C72 C720 1.541(14) . ?
C73 H73 0.9300 . ?
C73 C74 1.429(15) . ?
C74 C75 1.371(14) . ?
C74 C740 1.555(13) . ?
C75 H75 0.9300 . ?
C80 C81 1.414(12) . ?
C80 C85 1.395(13) . ?
C81 C82 1.411(13) . ?
C82 C83 1.372(14) . ?
C82 C820 1.572(13) . ?
C83 H83 0.9300 . ?
C83 C84 1.407(14) . ?
C84 C85 1.390(14) . ?
C84 C840 1.563(13) . ?
C85 H85 0.9300 . ?
C120 C121 1.553(15) . ?
C120 C122 1.524(13) . ?
C120 C123 1.547(15) . ?
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 C141 1.527(15) . ?
C140 C142 1.519(16) . ?
C140 C143 1.525(18) . ?
C141 H14A 0.9600 . ?
C141 H14B 0.9600 . ?
C141 H14C 0.9600 . ?
C142 H14D 0.9600 . ?
C142 H14E 0.9600 . ?
C142 H14F 0.9600 . ?
C143 H14G 0.9600 . ?
C143 H14H 0.9600 . ?
C143 H14I 0.9600 . ?
C220 C221 1.556(14) . ?
C220 C222 1.538(14) . ?
C220 C223 1.506(17) . ?
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 C241 1.503(17) . ?
C240 C242 1.525(16) . ?
C240 C243 1.537(18) . ?
C241 H24A 0.9600 . ?
C241 H24B 0.9600 . ?
C241 H24C 0.9600 . ?
C242 H24D 0.9600 . ?
C242 H24E 0.9600 . ?
C242 H24F 0.9600 . ?
C243 H24G 0.9600 . ?
C243 H24H 0.9600 . ?
C243 H24I 0.9600 . ?
C320 C321 1.548(16) . ?
C320 C322 1.541(13) . ?
C320 C323 1.548(14) . ?
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 C341 1.563(15) . ?
C340 C342 1.537(14) . ?
C340 C343 1.548(16) . ?
C341 H34A 0.9600 . ?
C341 H34B 0.9600 . ?
C341 H34C 0.9600 . ?
C342 H34D 0.9600 . ?
C342 H34E 0.9600 . ?
C342 H34F 0.9600 . ?
C343 H34G 0.9600 . ?
C343 H34H 0.9600 . ?
C343 H34I 0.9600 . ?
C420 C421 1.557(15) . ?
C420 C422 1.548(15) . ?
C420 C423 1.521(15) . ?
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 C441 1.50(2) . ?
C440 C442 1.48(2) . ?
C440 C443 1.472(17) . ?
C441 H44A 0.9600 . ?
C441 H44B 0.9600 . ?
C441 H44C 0.9600 . ?
C442 H44D 0.9600 . ?
C442 H44E 0.9600 . ?
C442 H44F 0.9600 . ?
C443 H44G 0.9600 . ?
C443 H44H 0.9600 . ?
C443 H44I 0.9600 . ?
C520 C521 1.548(14) . ?
C520 C522 1.516(15) . ?
C520 C523 1.524(14) . ?
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 C541 1.532(17) . ?
C540 C542 1.504(17) . ?
C540 C543 1.544(15) . ?
C541 H54A 0.9600 . ?
C541 H54B 0.9600 . ?
C541 H54C 0.9600 . ?
C542 H54D 0.9600 . ?
C542 H54E 0.9600 . ?
C542 H54F 0.9600 . ?
C543 H54G 0.9600 . ?
C543 H54H 0.9600 . ?
C543 H54I 0.9600 . ?
C620 C621 1.556(16) . ?
C620 C622 1.507(15) . ?
C620 C623 1.538(14) . ?
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 C641 1.515(17) . ?
C640 C642 1.523(13) . ?
C640 C643 1.545(15) . ?
C641 H64A 0.9600 . ?
C641 H64B 0.9600 . ?
C641 H64C 0.9600 . ?
C642 H64D 0.9600 . ?
C642 H64E 0.9600 . ?
C642 H64F 0.9600 . ?
C643 H64G 0.9600 . ?
C643 H64H 0.9600 . ?
C643 H64I 0.9600 . ?
C720 C721 1.514(16) . ?
C720 C722 1.553(14) . ?
C720 C723 1.538(15) . ?
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 C741 1.523(15) . ?
C740 C742 1.534(15) . ?
C740 C743 1.535(17) . ?
C741 H74A 0.9600 . ?
C741 H74B 0.9600 . ?
C741 H74C 0.9600 . ?
C742 H74D 0.9600 . ?
C742 H74E 0.9600 . ?
C742 H74F 0.9600 . ?
C743 H74G 0.9600 . ?
C743 H74H 0.9600 . ?
C743 H74I 0.9600 . ?
C820 C821 1.556(12) . ?
C820 C822 1.525(18) . ?
C820 C823 1.548(16) . ?
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 C841 1.540(16) . ?
C840 C842 1.529(15) . ?
C840 C843 1.542(18) . ?
C841 H84A 0.9600 . ?
C841 H84B 0.9600 . ?
C841 H84C 0.9600 . ?
C842 H84D 0.9600 . ?
C842 H84E 0.9600 . ?
C842 H84F 0.9600 . ?
C843 H84G 0.9600 . ?
C843 H84H 0.9600 . ?
C843 H84I 0.9600 . ?
C900 H90A 0.9700 . ?
C900 H90B 0.9700 . ?
C900 C901 1.492(18) . ?
C901 H90C 0.9700 . ?
C901 H90D 0.9700 . ?
C901 C902 1.53(2) . ?
C902 H90E 0.9700 . ?
C902 H90F 0.9700 . ?
C902 C903 1.480(18) . ?
C903 H90G 0.9700 . ?
C903 H90H 0.9700 . ?
C904 H90I 0.9700 . ?
C904 H90J 0.9700 . ?
C904 C905 1.513(13) . ?
C905 H90K 0.9700 . ?
C905 H90L 0.9700 . ?
C905 C906 1.517(14) . ?
C906 H90M 0.9700 . ?
C906 H90N 0.9700 . ?
C906 C907 1.534(15) . ?
C907 H90O 0.9700 . ?
C907 H90P 0.9700 . ?
C908 H90Q 0.9700 . ?
C908 H90R 0.9700 . ?
C908 C909 1.549(13) . ?
C909 H90S 0.9700 . ?
C909 H90T 0.9700 . ?
C909 C910 1.491(18) . ?
C910 H91A 0.9700 . ?
C910 H91B 0.9700 . ?
C910 C911 1.487(18) . ?
C911 H91C 0.9700 . ?
C911 H91D 0.9700 . ?
C912 H91E 0.9700 . ?
C912 H91F 0.9700 . ?
C912 C913 1.491(17) . ?
C913 H91G 0.9700 . ?
C913 H91H 0.9700 . ?
C913 C914 1.544(17) . ?
C914 H91I 0.9700 . ?
C914 H91J 0.9700 . ?
C914 C915 1.491(16) . ?
C915 H91K 0.9700 . ?
C915 H91L 0.9700 . ?
K2 O13 2.778(10) . ?
K2 O14 2.641(11) . ?
K2 O15 2.748(11) . ?
K2 O16 2.659(12) . ?
K2 O17 2.730(11) . ?
K2 O18 2.666(12) . ?
K2 C919 3.347(19) . ?
K2 C924 3.509(15) . ?
K2 C932 3.532(18) . ?
O13 C916 1.363(19) . ?
O13 C919 1.415(18) . ?
O14 C920 1.438(16) . ?
O14 C923 1.476(16) . ?
O15 C924 1.396(16) . ?
O15 C927 1.458(15) . ?
O16 C928 1.44(2) . ?
O16 C931 1.39(2) . ?
O17 C932 1.410(19) . ?
O17 C935 1.411(16) . ?
O18 C936 1.44(2) . ?
O18 C939 1.410(17) . ?
C916 H91M 0.9700 . ?
C916 H91N 0.9700 . ?
C916 C917 1.49(2) . ?
C917 H91O 0.9700 . ?
C917 H91P 0.9700 . ?
C917 C918 1.44(2) . ?
C918 H91Q 0.9700 . ?
C918 H91R 0.9700 . ?
C918 C919 1.54(2) . ?
C919 H91S 0.9700 . ?
C919 H91T 0.9700 . ?
C920 H92A 0.9700 . ?
C920 H92B 0.9700 . ?
C920 C921 1.468(18) . ?
C921 H92C 0.9700 . ?
C921 H92D 0.9700 . ?
C921 C922 1.521(19) . ?
C922 H92E 0.9700 . ?
C922 H92F 0.9700 . ?
C922 C923 1.49(2) . ?
C923 H92G 0.9700 . ?
C923 H92H 0.9700 . ?
C924 H92I 0.9700 . ?
C924 H92J 0.9700 . ?
C924 C925 1.547(17) . ?
C925 H92K 0.9700 . ?
C925 H92L 0.9700 . ?
C925 C926 1.505(19) . ?
C926 H92M 0.9700 . ?
C926 H92N 0.9700 . ?
C926 C927 1.512(19) . ?
C927 H92O 0.9700 . ?
C927 H92P 0.9700 . ?
C928 H92Q 0.9700 . ?
C928 H92R 0.9700 . ?
C928 C929 1.55(4) . ?
C929 H92S 0.9700 . ?
C929 H92T 0.9700 . ?
C929 C930 1.52(3) . ?
C930 H93A 0.9700 . ?
C930 H93B 0.9700 . ?
C930 C931 1.40(3) . ?
C931 H93C 0.9700 . ?
C931 H93D 0.9700 . ?
C932 H93E 0.9700 . ?
C932 H93F 0.9700 . ?
C932 C933 1.51(2) . ?
C933 H93G 0.9700 . ?
C933 H93H 0.9700 . ?
C933 C934 1.45(2) . ?
C934 H93I 0.9700 . ?
C934 H93J 0.9700 . ?
C934 C935 1.46(2) . ?
C935 H93K 0.9700 . ?
C935 H93L 0.9700 . ?
C936 H93M 0.9700 . ?
C936 H93N 0.9700 . ?
C936 C937 1.47(2) . ?
C937 H93O 0.9700 . ?
C937 H93P 0.9700 . ?
C937 C938 1.53(2) . ?
C938 H93Q 0.9700 . ?
C938 H93R 0.9700 . ?
C938 C939 1.463(19) . ?
C939 H93S 0.9700 . ?
C939 H93T 0.9700 . ?
C941 H94A 0.9700 . ?
C941 H94B 0.9700 . ?
C941 C940 1.40(2) . ?
C941 C943 1.31(2) . ?
C940 H94C 0.9700 . ?
C940 H94D 0.9700 . ?
C940 O19 1.516(16) . ?
O19 C942 1.51(2) . ?
C942 H94E 0.9700 . ?
C942 H94F 0.9700 . ?
C942 C943 1.46(3) . ?
C943 H94G 0.9700 . ?
C943 H94H 0.9700 . ?
O20 C944 1.421(17) . ?
O20 C947 1.420(17) . ?
C944 H94I 0.9700 . ?
C944 H94J 0.9700 . ?
C944 C945 1.47(2) . ?
C945 H94K 0.9700 . ?
C945 H94L 0.9700 . ?
C945 C946 1.48(2) . ?
C946 H94M 0.9700 . ?
C946 H94N 0.9700 . ?
C946 C947 1.46(2) . ?
C947 H94O 0.9700 . ?
C947 H94P 0.9700 . ?
O21 C948 1.432(15) . ?
O21 C951 1.422(17) . ?
C948 H94Q 0.9700 . ?
C948 H94R 0.9700 . ?
C948 C949 1.491(19) . ?
C949 H94S 0.9700 . ?
C949 H94T 0.9700 . ?
C949 C950 1.496(18) . ?
C950 H95A 0.9700 . ?
C950 H95B 0.9700 . ?
C950 C951 1.502(17) . ?
C951 H95C 0.9700 . ?
C951 H95D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pr1 O9 167.5(2) . . ?
O1 Pr1 O10 90.2(2) . . ?
O2 Pr1 O1 100.9(2) . . ?
O2 Pr1 O8 166.6(2) . . ?
O2 Pr1 O9 89.8(2) . . ?
O2 Pr1 O10 77.6(2) . . ?
O7 Pr1 O1 101.7(2) . . ?
O7 Pr1 O2 92.0(2) . . ?
O7 Pr1 O8 93.3(2) . . ?
O7 Pr1 O9 84.3(2) . . ?
O7 Pr1 O10 165.6(2) . . ?
O8 Pr1 O1 90.1(3) . . ?
O8 Pr1 O9 78.5(3) . . ?
O8 Pr1 O10 94.8(2) . . ?
O9 Pr1 O10 85.7(3) . . ?
O3 Pr2 O4 93.7(3) . . ?
O3 Pr2 O5 97.0(2) . . ?
O3 Pr2 O6 89.8(2) . . ?
O3 Pr2 O11 83.8(2) . . ?
O3 Pr2 O12 165.8(2) . . ?
O4 Pr2 O5 88.7(2) . . ?
O4 Pr2 O6 166.2(2) . . ?
O4 Pr2 O11 78.9(2) . . ?
O4 Pr2 O12 96.1(3) . . ?
O5 Pr2 O11 167.6(2) . . ?
O5 Pr2 O12 93.5(2) . . ?
O6 Pr2 O5 104.2(2) . . ?
O6 Pr2 O11 88.2(2) . . ?
O6 Pr2 O12 78.4(2) . . ?
O11 Pr2 O12 88.0(2) . . ?
O1 K1 C2A 117.4(2) . . ?
O1 K1 C2 69.9(2) . . ?
O1 K1 C6A 92.5(2) . . ?
O1 K1 C6 103.0(2) . . ?
O1 K1 C7A 115.7(2) . . ?
O1 K1 C7 78.2(2) . . ?
O1 K1 C11 25.6(2) . . ?
O1 K1 C51 140.8(3) . . ?
O1 K1 C122 57.0(2) . . ?
O1 K1 C522 105.9(2) . . ?
O5 K1 O1 162.1(2) . . ?
O5 K1 C2A 70.3(2) . . ?
O5 K1 C2 114.0(2) . . ?
O5 K1 C6A 103.1(2) . . ?
O5 K1 C6 90.1(2) . . ?
O5 K1 C7A 78.5(2) . . ?
O5 K1 C7 113.1(2) . . ?
O5 K1 C11 138.6(2) . . ?
O5 K1 C51 25.3(2) . . ?
O5 K1 C122 110.0(3) . . ?
O5 K1 C522 58.6(2) . . ?
C2A K1 C2 144.8(3) . . ?
C2A K1 C6A 44.4(3) . . ?
C2A K1 C6 102.9(3) . . ?
C2A K1 C122 86.1(3) . . ?
C2A K1 C522 122.0(3) . . ?
C2 K1 C6A 103.8(3) . . ?
C2 K1 C122 121.0(3) . . ?
C2 K1 C522 84.2(3) . . ?
C6A K1 C122 102.4(3) . . ?
C6A K1 C522 161.6(3) . . ?
C6 K1 C2 44.4(2) . . ?
C6 K1 C6A 73.5(2) . . ?
C6 K1 C122 159.8(3) . . ?
C6 K1 C522 102.9(3) . . ?
C7A K1 C2A 25.3(3) . . ?
C7A K1 C2 119.5(3) . . ?
C7A K1 C6A 25.2(3) . . ?
C7A K1 C6 79.0(3) . . ?
C7A K1 C11 141.2(3) . . ?
C7A K1 C51 81.5(3) . . ?
C7A K1 C122 106.0(3) . . ?
C7A K1 C522 137.0(3) . . ?
C7 K1 C2A 119.4(3) . . ?
C7 K1 C2 25.5(2) . . ?
C7 K1 C6A 79.4(2) . . ?
C7 K1 C6 25.3(2) . . ?
C7 K1 C7A 94.1(3) . . ?
C7 K1 C11 81.3(2) . . ?
C7 K1 C51 138.3(3) . . ?
C7 K1 C122 135.2(3) . . ?
C7 K1 C522 105.2(3) . . ?
C11 K1 C2A 137.9(3) . . ?
C11 K1 C2 63.1(2) . . ?
C11 K1 C6A 117.9(3) . . ?
C11 K1 C6 105.8(3) . . ?
C11 K1 C122 57.9(2) . . ?
C11 K1 C522 80.4(3) . . ?
C51 K1 C2A 63.6(3) . . ?
C51 K1 C2 134.4(3) . . ?
C51 K1 C6A 106.1(3) . . ?
C51 K1 C6 115.2(3) . . ?
C51 K1 C11 126.4(3) . . ?
C51 K1 C122 85.0(3) . . ?
C51 K1 C522 58.5(3) . . ?
C122 K1 C522 86.9(3) . . ?
Pr1 O1 K1 141.4(3) . . ?
C11 O1 Pr1 119.4(6) . . ?
C11 O1 K1 86.8(5) . . ?
C21 O2 Pr1 153.4(6) . . ?
C31 O3 Pr2 154.4(6) . . ?
C41 O4 Pr2 145.9(7) . . ?
Pr2 O5 K1 146.0(3) . . ?
C51 O5 Pr2 112.6(6) . . ?
C51 O5 K1 87.4(6) . . ?
C61 O6 Pr2 150.0(6) . . ?
C71 O7 Pr1 152.9(6) . . ?
C81 O8 Pr1 148.0(6) . . ?
C900 O9 Pr1 135.5(7) . . ?
C900 O9 C903 109.3(9) . . ?
C903 O9 Pr1 115.2(6) . . ?
C904 O10 Pr1 119.3(6) . . ?
C907 O10 Pr1 131.4(6) . . ?
C907 O10 C904 109.3(7) . . ?
C908 O11 Pr2 115.5(6) . . ?
C911 O11 Pr2 136.4(7) . . ?
C911 O11 C908 107.9(8) . . ?
C912 O12 Pr2 128.4(6) . . ?
C915 O12 Pr2 122.4(6) . . ?
C915 O12 C912 109.2(8) . . ?
C2 C1 H1 104.2 . . ?
C2 C1 C10 111.0(8) . . ?
C2 C1 C20 117.0(7) . . ?
C10 C1 H1 104.2 . . ?
C10 C1 C20 114.6(7) . . ?
C20 C1 H1 104.2 . . ?
C2A C1A H1A 104.8 . . ?
C50 C1A H1A 104.8 . . ?
C50 C1A C2A 111.2(7) . . ?
C60 C1A H1A 104.8 . . ?
C60 C1A C2A 118.0(8) . . ?
C60 C1A C50 111.8(8) . . ?
C1A C2A K1 101.4(5) . . ?
C3A C2A K1 87.9(5) . . ?
C3A C2A C1A 122.0(9) . . ?
C7A C2A K1 71.7(5) . . ?
C7A C2A C1A 120.4(9) . . ?
C7A C2A C3A 116.9(10) . . ?
C1 C2 K1 101.0(6) . . ?
C3 C2 K1 87.6(6) . . ?
C3 C2 C1 123.7(9) . . ?
C7 C2 K1 70.3(5) . . ?
C7 C2 C1 119.8(9) . . ?
C7 C2 C3 115.5(9) . . ?
K1 C3 H3 116.5 . . ?
C2 C3 K1 68.4(5) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 K1 86.0(6) . . ?
C4 C3 C2 121.2(9) . . ?
C4 C3 H3 119.4 . . ?
K1 C3A H3A 116.5 . . ?
C2A C3A K1 68.2(5) . . ?
C2A C3A H3A 119.9 . . ?
C4A C3A K1 85.8(6) . . ?
C4A C3A C2A 120.2(10) . . ?
C4A C3A H3A 119.9 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.0(9) . . ?
C5 C4 H4 119.0 . . ?
C3A C4A H4A 118.5 . . ?
C3A C4A C5A 123.1(9) . . ?
C5A C4A H4A 118.5 . . ?
C4 C5 K1 84.0(5) . . ?
C4 C5 C8 120.1(9) . . ?
C6 C5 K1 66.1(5) . . ?
C6 C5 C4 117.0(9) . . ?
C6 C5 C8 122.2(8) . . ?
C8 C5 K1 112.0(5) . . ?
C4A C5A C8A 120.4(8) . . ?
C6A C5A C4A 115.4(9) . . ?
C6A C5A C8A 123.6(9) . . ?
K1 C6A H6A 110.4 . . ?
C5A C6A K1 90.0(6) . . ?
C5A C6A H6A 119.6 . . ?
C7A C6A K1 69.8(5) . . ?
C7A C6A C5A 120.7(9) . . ?
C7A C6A H6A 119.6 . . ?
K1 C6 H6 108.7 . . ?
C5 C6 K1 90.9(6) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(9) . . ?
C7 C6 K1 70.9(5) . . ?
C7 C6 H6 119.2 . . ?
K1 C7A H7A 102.7 . . ?
C2A C7A K1 83.0(5) . . ?
C2A C7A C6A 123.6(9) . . ?
C2A C7A H7A 118.2 . . ?
C6A C7A K1 85.0(6) . . ?
C6A C7A H7A 118.2 . . ?
K1 C7 H7 102.4 . . ?
C2 C7 K1 84.3(6) . . ?
C2 C7 H7 118.8 . . ?
C6 C7 K1 83.8(6) . . ?
C6 C7 C2 122.5(10) . . ?
C6 C7 H7 118.8 . . ?
C5A C8A H8A 104.5 . . ?
C70 C8A C5A 110.8(7) . . ?
C70 C8A H8A 104.5 . . ?
C70 C8A C80 115.9(8) . . ?
C80 C8A C5A 115.2(8) . . ?
C80 C8A H8A 104.5 . . ?
C5 C8 H8 104.5 . . ?
C5 C8 C30 114.1(8) . . ?
C5 C8 C40 114.6(7) . . ?
C30 C8 H8 104.5 . . ?
C40 C8 H8 104.5 . . ?
C40 C8 C30 113.2(7) . . ?
C11 C10 C1 118.5(9) . . ?
C15 C10 C1 120.1(9) . . ?
C15 C10 C11 121.4(9) . . ?
O1 C11 K1 67.6(5) . . ?
O1 C11 C10 120.9(9) . . ?
O1 C11 C12 119.6(8) . . ?
C10 C11 K1 99.2(6) . . ?
C10 C11 C12 119.5(9) . . ?
C12 C11 K1 103.7(7) . . ?
C11 C12 C13 118.2(9) . . ?
C11 C12 C120 124.3(9) . . ?
C13 C12 C120 117.5(10) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(10) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C15 119.4(10) . . ?
C13 C14 C140 118.6(11) . . ?
C15 C14 C140 122.1(10) . . ?
C10 C15 C14 119.9(9) . . ?
C10 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C31 C016 C320 119.5(9) . . ?
C33 C016 C31 118.9(9) . . ?
C33 C016 C320 121.7(9) . . ?
C21 C20 C1 117.2(8) . . ?
C21 C20 C25 120.3(9) . . ?
C25 C20 C1 122.4(9) . . ?
O2 C21 C20 118.5(9) . . ?
O2 C21 C22 122.0(9) . . ?
C20 C21 C22 119.4(9) . . ?
C21 C22 C220 120.0(9) . . ?
C23 C22 C21 116.1(10) . . ?
C23 C22 C220 124.0(9) . . ?
C22 C23 H23 117.4 . . ?
C24 C23 C22 125.3(9) . . ?
C24 C23 H23 117.4 . . ?
C23 C24 C240 120.0(10) . . ?
C25 C24 C23 116.2(9) . . ?
C25 C24 C240 123.7(10) . . ?
C20 C25 H25 118.7 . . ?
C24 C25 C20 122.5(10) . . ?
C24 C25 H25 118.7 . . ?
C31 C30 C8 118.4(9) . . ?
C35 C30 C8 119.6(8) . . ?
C35 C30 C31 121.7(9) . . ?
O3 C31 C016 122.8(9) . . ?
O3 C31 C30 120.1(9) . . ?
C016 C31 C30 117.1(10) . . ?
C016 C33 H33 117.8 . . ?
C016 C33 C34 124.4(10) . . ?
C34 C33 H33 117.8 . . ?
C33 C34 C35 116.3(10) . . ?
C33 C34 C340 124.2(10) . . ?
C35 C34 C340 118.6(9) . . ?
C30 C35 C34 121.5(9) . . ?
C30 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C41 C40 C8 121.4(8) . . ?
C45 C40 C8 117.9(9) . . ?
C45 C40 C41 120.7(9) . . ?
O4 C41 C40 120.8(9) . . ?
O4 C41 C42 120.2(10) . . ?
C40 C41 C42 119.0(9) . . ?
C41 C42 C43 119.0(11) . . ?
C41 C42 C420 123.0(9) . . ?
C43 C42 C420 117.9(10) . . ?
C42 C43 H43 118.9 . . ?
C42 C43 C44 122.1(11) . . ?
C44 C43 H43 118.9 . . ?
C43 C44 C440 120.3(10) . . ?
C45 C44 C43 116.0(10) . . ?
C45 C44 C440 123.6(11) . . ?
C40 C45 C44 122.9(11) . . ?
C40 C45 H45 118.5 . . ?
C44 C45 H45 118.5 . . ?
C51 C50 C1A 120.1(9) . . ?
C55 C50 C1A 118.1(8) . . ?
C55 C50 C51 121.8(9) . . ?
O5 C51 K1 67.3(6) . . ?
O5 C51 C50 121.0(9) . . ?
O5 C51 C52 121.9(9) . . ?
C50 C51 K1 99.2(7) . . ?
C50 C51 C52 117.1(9) . . ?
C52 C51 K1 102.8(7) . . ?
C51 C52 C520 121.5(9) . . ?
C53 C52 C51 118.5(9) . . ?
C53 C52 C520 120.1(8) . . ?
C52 C53 H53 118.1 . . ?
C54 C53 C52 123.9(9) . . ?
C54 C53 H53 118.1 . . ?
C53 C54 C55 117.4(9) . . ?
C53 C54 C540 124.1(9) . . ?
C55 C54 C540 118.5(9) . . ?
C50 C55 C54 121.2(9) . . ?
C50 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C61 C60 C1A 118.5(8) . . ?
C61 C60 C65 119.1(9) . . ?
C65 C60 C1A 122.3(9) . . ?
O6 C61 C60 119.0(9) . . ?
O6 C61 C62 121.2(9) . . ?
C60 C61 C62 119.8(9) . . ?
C61 C62 C620 121.0(9) . . ?
C63 C62 C61 118.6(9) . . ?
C63 C62 C620 120.4(8) . . ?
C62 C63 H63 118.3 . . ?
C62 C63 C64 123.5(9) . . ?
C64 C63 H63 118.3 . . ?
C63 C64 C640 119.5(9) . . ?
C65 C64 C63 116.0(9) . . ?
C65 C64 C640 124.3(9) . . ?
C60 C65 H65 118.6 . . ?
C64 C65 C60 122.8(10) . . ?
C64 C65 H65 118.6 . . ?
C71 C70 C8A 119.1(8) . . ?
C75 C70 C8A 120.9(9) . . ?
C75 C70 C71 120.0(9) . . ?
O7 C71 C70 120.1(9) . . ?
O7 C71 C72 120.4(9) . . ?
C72 C71 C70 119.6(9) . . ?
C71 C72 C720 122.3(9) . . ?
C73 C72 C71 118.5(10) . . ?
C73 C72 C720 119.2(9) . . ?
C72 C73 H73 119.0 . . ?
C72 C73 C74 122.0(10) . . ?
C74 C73 H73 119.0 . . ?
C73 C74 C740 122.6(9) . . ?
C75 C74 C73 118.4(9) . . ?
C75 C74 C740 118.8(9) . . ?
C70 C75 H75 119.3 . . ?
C74 C75 C70 121.4(10) . . ?
C74 C75 H75 119.3 . . ?
C81 C80 C8A 120.1(8) . . ?
C85 C80 C8A 119.6(8) . . ?
C85 C80 C81 120.3(9) . . ?
O8 C81 C80 119.9(8) . . ?
O8 C81 C82 121.5(8) . . ?
C82 C81 C80 118.5(8) . . ?
C81 C82 C820 121.2(9) . . ?
C83 C82 C81 119.7(9) . . ?
C83 C82 C820 118.9(9) . . ?
C82 C83 H83 118.8 . . ?
C82 C83 C84 122.3(9) . . ?
C84 C83 H83 118.8 . . ?
C83 C84 C840 119.0(9) . . ?
C85 C84 C83 117.9(9) . . ?
C85 C84 C840 123.1(9) . . ?
C80 C85 H85 119.5 . . ?
C84 C85 C80 121.0(9) . . ?
C84 C85 H85 119.5 . . ?
C12 C120 C121 108.3(9) . . ?
C12 C120 C123 112.9(9) . . ?
C122 C120 C12 111.9(8) . . ?
C122 C120 C121 108.1(9) . . ?
C122 C120 C123 106.6(9) . . ?
C123 C120 C121 109.0(9) . . ?
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 . . ?
K1 C122 H12D 56.3 . . ?
K1 C122 H12E 137.7 . . ?
K1 C122 H12F 55.1 . . ?
C120 C122 K1 112.8(6) . . ?
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 . . ?
C141 C140 C14 109.3(10) . . ?
C142 C140 C14 113.3(10) . . ?
C142 C140 C141 107.5(11) . . ?
C142 C140 C143 107.1(12) . . ?
C143 C140 C14 111.5(9) . . ?
C143 C140 C141 108.0(12) . . ?
C140 C141 H14A 109.5 . . ?
C140 C141 H14B 109.5 . . ?
C140 C141 H14C 109.5 . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C140 C142 H14D 109.5 . . ?
C140 C142 H14E 109.5 . . ?
C140 C142 H14F 109.5 . . ?
H14D C142 H14E 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C140 C143 H14G 109.5 . . ?
C140 C143 H14H 109.5 . . ?
C140 C143 H14I 109.5 . . ?
H14G C143 H14H 109.5 . . ?
H14G C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
C22 C220 C221 110.7(9) . . ?
C22 C220 C222 111.0(10) . . ?
C222 C220 C221 106.6(9) . . ?
C223 C220 C22 107.6(9) . . ?
C223 C220 C221 108.3(11) . . ?
C223 C220 C222 112.7(10) . . ?
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 C242 108.4(9) . . ?
C24 C240 C243 111.4(10) . . ?
C241 C240 C24 112.9(10) . . ?
C241 C240 C242 110.4(11) . . ?
C241 C240 C243 107.2(11) . . ?
C242 C240 C243 106.3(11) . . ?
C240 C241 H24A 109.5 . . ?
C240 C241 H24B 109.5 . . ?
C240 C241 H24C 109.5 . . ?
H24A C241 H24B 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C240 C242 H24D 109.5 . . ?
C240 C242 H24E 109.5 . . ?
C240 C242 H24F 109.5 . . ?
H24D C242 H24E 109.5 . . ?
H24D C242 H24F 109.5 . . ?
H24E C242 H24F 109.5 . . ?
C240 C243 H24G 109.5 . . ?
C240 C243 H24H 109.5 . . ?
C240 C243 H24I 109.5 . . ?
H24G C243 H24H 109.5 . . ?
H24G C243 H24I 109.5 . . ?
H24H C243 H24I 109.5 . . ?
C016 C320 C321 112.3(8) . . ?
C016 C320 C322 113.0(9) . . ?
C016 C320 C323 111.1(7) . . ?
C322 C320 C321 106.3(8) . . ?
C322 C320 C323 105.2(9) . . ?
C323 C320 C321 108.7(9) . . ?
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 C341 110.7(8) . . ?
C34 C340 C342 113.2(9) . . ?
C34 C340 C343 111.1(10) . . ?
C342 C340 C341 108.8(11) . . ?
C342 C340 C343 107.1(9) . . ?
C343 C340 C341 105.6(10) . . ?
C340 C341 H34A 109.5 . . ?
C340 C341 H34B 109.5 . . ?
C340 C341 H34C 109.5 . . ?
H34A C341 H34B 109.5 . . ?
H34A C341 H34C 109.5 . . ?
H34B C341 H34C 109.5 . . ?
C340 C342 H34D 109.5 . . ?
C340 C342 H34E 109.5 . . ?
C340 C342 H34F 109.5 . . ?
H34D C342 H34E 109.5 . . ?
H34D C342 H34F 109.5 . . ?
H34E C342 H34F 109.5 . . ?
C340 C343 H34G 109.5 . . ?
C340 C343 H34H 109.5 . . ?
C340 C343 H34I 109.5 . . ?
H34G C343 H34H 109.5 . . ?
H34G C343 H34I 109.5 . . ?
H34H C343 H34I 109.5 . . ?
C42 C420 C421 107.5(9) . . ?
C42 C420 C422 111.5(10) . . ?
C422 C420 C421 107.1(10) . . ?
C423 C420 C42 114.7(10) . . ?
C423 C420 C421 107.9(10) . . ?
C423 C420 C422 107.8(9) . . ?
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 . . ?
C441 C440 C44 109.8(11) . . ?
C442 C440 C44 112.4(11) . . ?
C442 C440 C441 107.0(19) . . ?
C443 C440 C44 112.6(11) . . ?
C443 C440 C441 109.9(15) . . ?
C443 C440 C442 104.9(16) . . ?
C440 C441 H44A 109.5 . . ?
C440 C441 H44B 109.5 . . ?
C440 C441 H44C 109.5 . . ?
H44A C441 H44B 109.5 . . ?
H44A C441 H44C 109.5 . . ?
H44B C441 H44C 109.5 . . ?
C440 C442 H44D 109.5 . . ?
C440 C442 H44E 109.5 . . ?
C440 C442 H44F 109.5 . . ?
H44D C442 H44E 109.5 . . ?
H44D C442 H44F 109.5 . . ?
H44E C442 H44F 109.5 . . ?
C440 C443 H44G 109.5 . . ?
C440 C443 H44H 109.5 . . ?
C440 C443 H44I 109.5 . . ?
H44G C443 H44H 109.5 . . ?
H44G C443 H44I 109.5 . . ?
H44H C443 H44I 109.5 . . ?
C52 C520 C521 109.3(8) . . ?
C522 C520 C52 111.2(9) . . ?
C522 C520 C521 107.6(9) . . ?
C522 C520 C523 107.1(9) . . ?
C523 C520 C52 113.5(9) . . ?
C523 C520 C521 108.0(9) . . ?
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 . . ?
K1 C522 H52D 51.2 . . ?
K1 C522 H52E 138.0 . . ?
K1 C522 H52F 60.3 . . ?
C520 C522 K1 112.3(7) . . ?
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 C541 112.3(10) . . ?
C54 C540 C543 111.8(9) . . ?
C541 C540 C543 105.7(10) . . ?
C542 C540 C54 108.9(10) . . ?
C542 C540 C541 108.6(12) . . ?
C542 C540 C543 109.5(12) . . ?
C540 C541 H54A 109.5 . . ?
C540 C541 H54B 109.5 . . ?
C540 C541 H54C 109.5 . . ?
H54A C541 H54B 109.5 . . ?
H54A C541 H54C 109.5 . . ?
H54B C541 H54C 109.5 . . ?
C540 C542 H54D 109.5 . . ?
C540 C542 H54E 109.5 . . ?
C540 C542 H54F 109.5 . . ?
H54D C542 H54E 109.5 . . ?
H54D C542 H54F 109.5 . . ?
H54E C542 H54F 109.5 . . ?
C540 C543 H54G 109.5 . . ?
C540 C543 H54H 109.5 . . ?
C540 C543 H54I 109.5 . . ?
H54G C543 H54H 109.5 . . ?
H54G C543 H54I 109.5 . . ?
H54H C543 H54I 109.5 . . ?
C62 C620 C621 108.2(8) . . ?
C622 C620 C62 110.4(10) . . ?
C622 C620 C621 110.0(9) . . ?
C622 C620 C623 109.0(9) . . ?
C623 C620 C62 111.7(9) . . ?
C623 C620 C621 107.5(10) . . ?
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 C643 111.4(9) . . ?
C641 C640 C64 109.4(9) . . ?
C641 C640 C642 109.7(10) . . ?
C641 C640 C643 107.9(9) . . ?
C642 C640 C64 111.3(8) . . ?
C642 C640 C643 107.1(9) . . ?
C640 C641 H64A 109.5 . . ?
C640 C641 H64B 109.5 . . ?
C640 C641 H64C 109.5 . . ?
H64A C641 H64B 109.5 . . ?
H64A C641 H64C 109.5 . . ?
H64B C641 H64C 109.5 . . ?
C640 C642 H64D 109.5 . . ?
C640 C642 H64E 109.5 . . ?
C640 C642 H64F 109.5 . . ?
H64D C642 H64E 109.5 . . ?
H64D C642 H64F 109.5 . . ?
H64E C642 H64F 109.5 . . ?
C640 C643 H64G 109.5 . . ?
C640 C643 H64H 109.5 . . ?
C640 C643 H64I 109.5 . . ?
H64G C643 H64H 109.5 . . ?
H64G C643 H64I 109.5 . . ?
H64H C643 H64I 109.5 . . ?
C72 C720 C722 113.0(9) . . ?
C721 C720 C72 109.3(9) . . ?
C721 C720 C722 106.2(10) . . ?
C721 C720 C723 110.6(9) . . ?
C723 C720 C72 110.1(9) . . ?
C723 C720 C722 107.5(9) . . ?
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 . . ?
C741 C740 C74 109.1(9) . . ?
C741 C740 C742 108.9(10) . . ?
C741 C740 C743 110.5(10) . . ?
C742 C740 C74 111.6(9) . . ?
C743 C740 C74 108.8(9) . . ?
C743 C740 C742 108.0(10) . . ?
C740 C741 H74A 109.5 . . ?
C740 C741 H74B 109.5 . . ?
C740 C741 H74C 109.5 . . ?
H74A C741 H74B 109.5 . . ?
H74A C741 H74C 109.5 . . ?
H74B C741 H74C 109.5 . . ?
C740 C742 H74D 109.5 . . ?
C740 C742 H74E 109.5 . . ?
C740 C742 H74F 109.5 . . ?
H74D C742 H74E 109.5 . . ?
H74D C742 H74F 109.5 . . ?
H74E C742 H74F 109.5 . . ?
C740 C743 H74G 109.5 . . ?
C740 C743 H74H 109.5 . . ?
C740 C743 H74I 109.5 . . ?
H74G C743 H74H 109.5 . . ?
H74G C743 H74I 109.5 . . ?
H74H C743 H74I 109.5 . . ?
C821 C820 C82 112.6(9) . . ?
C822 C820 C82 108.5(10) . . ?
C822 C820 C821 109.1(10) . . ?
C822 C820 C823 110.3(10) . . ?
C823 C820 C82 109.6(9) . . ?
C823 C820 C821 106.9(10) . . ?
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 . . ?
C841 C840 C84 110.2(9) . . ?
C841 C840 C843 108.3(10) . . ?
C842 C840 C84 113.5(8) . . ?
C842 C840 C841 111.0(11) . . ?
C842 C840 C843 105.7(11) . . ?
C843 C840 C84 107.8(9) . . ?
C840 C841 H84A 109.5 . . ?
C840 C841 H84B 109.5 . . ?
C840 C841 H84C 109.5 . . ?
H84A C841 H84B 109.5 . . ?
H84A C841 H84C 109.5 . . ?
H84B C841 H84C 109.5 . . ?
C840 C842 H84D 109.5 . . ?
C840 C842 H84E 109.5 . . ?
C840 C842 H84F 109.5 . . ?
H84D C842 H84E 109.5 . . ?
H84D C842 H84F 109.5 . . ?
H84E C842 H84F 109.5 . . ?
C840 C843 H84G 109.5 . . ?
C840 C843 H84H 109.5 . . ?
C840 C843 H84I 109.5 . . ?
H84G C843 H84H 109.5 . . ?
H84G C843 H84I 109.5 . . ?
H84H C843 H84I 109.5 . . ?
O9 C900 H90A 110.9 . . ?
O9 C900 H90B 110.9 . . ?
O9 C900 C901 104.2(10) . . ?
H90A C900 H90B 108.9 . . ?
C901 C900 H90A 110.9 . . ?
C901 C900 H90B 110.9 . . ?
C900 C901 H90C 110.9 . . ?
C900 C901 H90D 110.9 . . ?
C900 C901 C902 104.3(13) . . ?
H90C C901 H90D 108.9 . . ?
C902 C901 H90C 110.9 . . ?
C902 C901 H90D 110.9 . . ?
C901 C902 H90E 111.5 . . ?
C901 C902 H90F 111.5 . . ?
H90E C902 H90F 109.3 . . ?
C903 C902 C901 101.6(12) . . ?
C903 C902 H90E 111.5 . . ?
C903 C902 H90F 111.5 . . ?
O9 C903 C902 106.8(10) . . ?
O9 C903 H90G 110.4 . . ?
O9 C903 H90H 110.4 . . ?
C902 C903 H90G 110.4 . . ?
C902 C903 H90H 110.4 . . ?
H90G C903 H90H 108.6 . . ?
O10 C904 H90I 110.8 . . ?
O10 C904 H90J 110.8 . . ?
O10 C904 C905 104.6(9) . . ?
H90I C904 H90J 108.9 . . ?
C905 C904 H90I 110.8 . . ?
C905 C904 H90J 110.8 . . ?
C904 C905 H90K 111.3 . . ?
C904 C905 H90L 111.3 . . ?
C904 C905 C906 102.4(9) . . ?
H90K C905 H90L 109.2 . . ?
C906 C905 H90K 111.3 . . ?
C906 C905 H90L 111.3 . . ?
C905 C906 H90M 111.3 . . ?
C905 C906 H90N 111.3 . . ?
C905 C906 C907 102.3(9) . . ?
H90M C906 H90N 109.2 . . ?
C907 C906 H90M 111.3 . . ?
C907 C906 H90N 111.3 . . ?
O10 C907 C906 106.3(9) . . ?
O10 C907 H90O 110.5 . . ?
O10 C907 H90P 110.5 . . ?
C906 C907 H90O 110.5 . . ?
C906 C907 H90P 110.5 . . ?
H90O C907 H90P 108.7 . . ?
O11 C908 H90Q 111.2 . . ?
O11 C908 H90R 111.2 . . ?
O11 C908 C909 103.0(9) . . ?
H90Q C908 H90R 109.1 . . ?
C909 C908 H90Q 111.2 . . ?
C909 C908 H90R 111.2 . . ?
C908 C909 H90S 110.3 . . ?
C908 C909 H90T 110.3 . . ?
H90S C909 H90T 108.5 . . ?
C910 C909 C908 107.2(10) . . ?
C910 C909 H90S 110.3 . . ?
C910 C909 H90T 110.3 . . ?
C909 C910 H91A 111.7 . . ?
C909 C910 H91B 111.7 . . ?
H91A C910 H91B 109.4 . . ?
C911 C910 C909 100.5(10) . . ?
C911 C910 H91A 111.7 . . ?
C911 C910 H91B 111.7 . . ?
O11 C911 C910 106.7(11) . . ?
O11 C911 H91C 110.4 . . ?
O11 C911 H91D 110.4 . . ?
C910 C911 H91C 110.4 . . ?
C910 C911 H91D 110.4 . . ?
H91C C911 H91D 108.6 . . ?
O12 C912 H91E 110.9 . . ?
O12 C912 H91F 110.9 . . ?
O12 C912 C913 104.3(9) . . ?
H91E C912 H91F 108.9 . . ?
C913 C912 H91E 110.9 . . ?
C913 C912 H91F 110.9 . . ?
C912 C913 H91G 111.1 . . ?
C912 C913 H91H 111.1 . . ?
C912 C913 C914 103.3(10) . . ?
H91G C913 H91H 109.1 . . ?
C914 C913 H91G 111.1 . . ?
C914 C913 H91H 111.1 . . ?
C913 C914 H91I 111.6 . . ?
C913 C914 H91J 111.6 . . ?
H91I C914 H91J 109.4 . . ?
C915 C914 C913 100.9(10) . . ?
C915 C914 H91I 111.6 . . ?
C915 C914 H91J 111.6 . . ?
O12 C915 C914 105.7(9) . . ?
O12 C915 H91K 110.6 . . ?
O12 C915 H91L 110.6 . . ?
C914 C915 H91K 110.6 . . ?
C914 C915 H91L 110.6 . . ?
H91K C915 H91L 108.7 . . ?
O13 K2 C919 24.5(3) . . ?
O13 K2 C924 72.8(3) . . ?
O13 K2 C932 164.0(4) . . ?
O14 K2 O13 83.6(3) . . ?
O14 K2 O15 81.8(4) . . ?
O14 K2 O16 167.9(4) . . ?
O14 K2 O17 90.0(3) . . ?
O14 K2 O18 96.0(4) . . ?
O14 K2 C919 103.6(4) . . ?
O14 K2 C924 66.2(4) . . ?
O14 K2 C932 109.8(4) . . ?
O15 K2 O13 88.9(3) . . ?
O15 K2 C919 78.2(4) . . ?
O15 K2 C924 21.7(3) . . ?
O15 K2 C932 101.5(4) . . ?
O16 K2 O13 99.3(4) . . ?
O16 K2 O15 86.5(4) . . ?
O16 K2 O17 87.1(4) . . ?
O16 K2 O18 95.9(4) . . ?
O16 K2 C919 76.8(4) . . ?
O16 K2 C924 103.3(4) . . ?
O16 K2 C932 69.5(4) . . ?
O17 K2 O13 173.5(3) . . ?
O17 K2 O15 90.7(3) . . ?
O17 K2 C919 160.8(4) . . ?
O17 K2 C924 105.1(3) . . ?
O17 K2 C932 21.5(3) . . ?
O18 K2 O13 86.2(3) . . ?
O18 K2 O15 174.8(4) . . ?
O18 K2 O17 94.0(4) . . ?
O18 K2 C919 97.9(5) . . ?
O18 K2 C924 153.4(4) . . ?
O18 K2 C932 83.7(4) . . ?
C919 K2 C924 69.4(5) . . ?
C919 K2 C932 146.2(5) . . ?
C924 K2 C932 120.1(4) . . ?
C916 O13 K2 149.2(10) . . ?
C916 O13 C919 109.0(13) . . ?
C919 O13 K2 100.9(9) . . ?
C920 O14 K2 125.5(8) . . ?
C920 O14 C923 110.2(11) . . ?
C923 O14 K2 119.7(9) . . ?
C924 O15 K2 111.5(9) . . ?
C924 O15 C927 106.8(11) . . ?
C927 O15 K2 123.2(9) . . ?
C928 O16 K2 120.4(11) . . ?
C931 O16 K2 130.1(12) . . ?
C931 O16 C928 108.6(15) . . ?
C932 O17 K2 113.2(9) . . ?
C932 O17 C935 107.7(13) . . ?
C935 O17 K2 138.4(10) . . ?
C936 O18 K2 123.3(11) . . ?
C939 O18 K2 130.9(9) . . ?
C939 O18 C936 105.7(13) . . ?
O13 C916 H91M 109.2 . . ?
O13 C916 H91N 109.2 . . ?
O13 C916 C917 112.1(15) . . ?
H91M C916 H91N 107.9 . . ?
C917 C916 H91M 109.2 . . ?
C917 C916 H91N 109.2 . . ?
C916 C917 H91O 110.7 . . ?
C916 C917 H91P 110.7 . . ?
H91O C917 H91P 108.8 . . ?
C918 C917 C916 105.2(15) . . ?
C918 C917 H91O 110.7 . . ?
C918 C917 H91P 110.7 . . ?
C917 C918 H91Q 110.5 . . ?
C917 C918 H91R 110.5 . . ?
C917 C918 C919 106.2(16) . . ?
H91Q C918 H91R 108.7 . . ?
C919 C918 H91Q 110.5 . . ?
C919 C918 H91R 110.5 . . ?
K2 C919 H91S 81.2 . . ?
K2 C919 H91T 77.8 . . ?
O13 C919 K2 54.6(8) . . ?
O13 C919 C918 107.3(15) . . ?
O13 C919 H91S 110.3 . . ?
O13 C919 H91T 110.3 . . ?
C918 C919 K2 161.7(12) . . ?
C918 C919 H91S 110.3 . . ?
C918 C919 H91T 110.3 . . ?
H91S C919 H91T 108.5 . . ?
O14 C920 H92A 110.7 . . ?
O14 C920 H92B 110.7 . . ?
O14 C920 C921 105.1(12) . . ?
H92A C920 H92B 108.8 . . ?
C921 C920 H92A 110.7 . . ?
C921 C920 H92B 110.7 . . ?
C920 C921 H92C 111.0 . . ?
C920 C921 H92D 111.0 . . ?
C920 C921 C922 103.7(12) . . ?
H92C C921 H92D 109.0 . . ?
C922 C921 H92C 111.0 . . ?
C922 C921 H92D 111.0 . . ?
C921 C922 H92E 111.0 . . ?
C921 C922 H92F 111.0 . . ?
H92E C922 H92F 109.0 . . ?
C923 C922 C921 103.9(13) . . ?
C923 C922 H92E 111.0 . . ?
C923 C922 H92F 111.0 . . ?
O14 C923 C922 104.6(12) . . ?
O14 C923 H92G 110.8 . . ?
O14 C923 H92H 110.8 . . ?
C922 C923 H92G 110.8 . . ?
C922 C923 H92H 110.8 . . ?
H92G C923 H92H 108.9 . . ?
K2 C924 H92I 135.5 . . ?
K2 C924 H92J 64.9 . . ?
O15 C924 K2 46.8(7) . . ?
O15 C924 H92I 110.3 . . ?
O15 C924 H92J 110.3 . . ?
O15 C924 C925 107.1(12) . . ?
H92I C924 H92J 108.6 . . ?
C925 C924 K2 113.0(9) . . ?
C925 C924 H92I 110.3 . . ?
C925 C924 H92J 110.3 . . ?
C924 C925 H92K 111.1 . . ?
C924 C925 H92L 111.1 . . ?
H92K C925 H92L 109.1 . . ?
C926 C925 C924 103.2(12) . . ?
C926 C925 H92K 111.1 . . ?
C926 C925 H92L 111.1 . . ?
C925 C926 H92M 110.6 . . ?
C925 C926 H92N 110.6 . . ?
C925 C926 C927 105.7(11) . . ?
H92M C926 H92N 108.7 . . ?
C927 C926 H92M 110.6 . . ?
C927 C926 H92N 110.6 . . ?
O15 C927 C926 102.5(12) . . ?
O15 C927 H92O 111.3 . . ?
O15 C927 H92P 111.3 . . ?
C926 C927 H92O 111.3 . . ?
C926 C927 H92P 111.3 . . ?
H92O C927 H92P 109.2 . . ?
O16 C928 H92Q 111.6 . . ?
O16 C928 H92R 111.6 . . ?
O16 C928 C929 100.6(19) . . ?
H92Q C928 H92R 109.4 . . ?
C929 C928 H92Q 111.6 . . ?
C929 C928 H92R 111.6 . . ?
C928 C929 H92S 111.0 . . ?
C928 C929 H92T 111.0 . . ?
H92S C929 H92T 109.0 . . ?
C930 C929 C928 104(2) . . ?
C930 C929 H92S 111.0 . . ?
C930 C929 H92T 111.0 . . ?
C929 C930 H93A 111.6 . . ?
C929 C930 H93B 111.6 . . ?
H93A C930 H93B 109.4 . . ?
C931 C930 C929 101(2) . . ?
C931 C930 H93A 111.6 . . ?
C931 C930 H93B 111.6 . . ?
O16 C931 C930 113.5(19) . . ?
O16 C931 H93C 108.9 . . ?
O16 C931 H93D 108.9 . . ?
C930 C931 H93C 108.9 . . ?
C930 C931 H93D 108.9 . . ?
H93C C931 H93D 107.7 . . ?
K2 C932 H93E 86.8 . . ?
K2 C932 H93F 83.5 . . ?
O17 C932 K2 45.2(7) . . ?
O17 C932 H93E 110.5 . . ?
O17 C932 H93F 110.5 . . ?
O17 C932 C933 106.3(14) . . ?
H93E C932 H93F 108.7 . . ?
C933 C932 K2 151.5(12) . . ?
C933 C932 H93E 110.5 . . ?
C933 C932 H93F 110.5 . . ?
C932 C933 H93G 111.0 . . ?
C932 C933 H93H 110.9 . . ?
H93G C933 H93H 109.0 . . ?
C934 C933 C932 104.0(14) . . ?
C934 C933 H93G 111.0 . . ?
C934 C933 H93H 110.9 . . ?
C933 C934 H93I 111.2 . . ?
C933 C934 H93J 111.2 . . ?
C933 C934 C935 102.7(14) . . ?
H93I C934 H93J 109.1 . . ?
C935 C934 H93I 111.2 . . ?
C935 C934 H93J 111.2 . . ?
O17 C935 C934 108.3(14) . . ?
O17 C935 H93K 110.0 . . ?
O17 C935 H93L 110.0 . . ?
C934 C935 H93K 110.0 . . ?
C934 C935 H93L 110.0 . . ?
H93K C935 H93L 108.4 . . ?
O18 C936 H93M 110.3 . . ?
O18 C936 H93N 110.3 . . ?
O18 C936 C937 106.9(15) . . ?
H93M C936 H93N 108.6 . . ?
C937 C936 H93M 110.3 . . ?
C937 C936 H93N 110.3 . . ?
C936 C937 H93O 111.3 . . ?
C936 C937 H93P 111.3 . . ?
C936 C937 C938 102.3(12) . . ?
H93O C937 H93P 109.2 . . ?
C938 C937 H93O 111.3 . . ?
C938 C937 H93P 111.3 . . ?
C937 C938 H93Q 111.0 . . ?
C937 C938 H93R 111.0 . . ?
H93Q C938 H93R 109.0 . . ?
C939 C938 C937 103.7(14) . . ?
C939 C938 H93Q 111.0 . . ?
C939 C938 H93R 111.0 . . ?
O18 C939 C938 110.7(14) . . ?
O18 C939 H93S 109.5 . . ?
O18 C939 H93T 109.5 . . ?
C938 C939 H93S 109.5 . . ?
C938 C939 H93T 109.5 . . ?
H93S C939 H93T 108.1 . . ?
H94A C941 H94B 107.8 . . ?
C940 C941 H94A 109.0 . . ?
C940 C941 H94B 109.0 . . ?
C943 C941 H94A 109.0 . . ?
C943 C941 H94B 109.0 . . ?
C943 C941 C940 112.7(16) . . ?
C941 C940 H94C 110.2 . . ?
C941 C940 H94D 110.2 . . ?
C941 C940 O19 107.7(14) . . ?
H94C C940 H94D 108.5 . . ?
O19 C940 H94C 110.2 . . ?
O19 C940 H94D 110.2 . . ?
C942 O19 C940 101.2(14) . . ?
O19 C942 H94E 110.3 . . ?
O19 C942 H94F 110.3 . . ?
H94E C942 H94F 108.5 . . ?
C943 C942 O19 107.1(14) . . ?
C943 C942 H94E 110.3 . . ?
C943 C942 H94F 110.3 . . ?
C941 C943 C942 108.0(19) . . ?
C941 C943 H94G 110.1 . . ?
C941 C943 H94H 110.1 . . ?
C942 C943 H94G 110.1 . . ?
C942 C943 H94H 110.1 . . ?
H94G C943 H94H 108.4 . . ?
C947 O20 C944 107.2(11) . . ?
O20 C944 H94I 110.4 . . ?
O20 C944 H94J 110.4 . . ?
O20 C944 C945 106.6(13) . . ?
H94I C944 H94J 108.6 . . ?
C945 C944 H94I 110.4 . . ?
C945 C944 H94J 110.4 . . ?
C944 C945 H94K 111.1 . . ?
C944 C945 H94L 111.1 . . ?
C944 C945 C946 103.2(14) . . ?
H94K C945 H94L 109.1 . . ?
C946 C945 H94K 111.1 . . ?
C946 C945 H94L 111.1 . . ?
C945 C946 H94M 111.1 . . ?
C945 C946 H94N 111.1 . . ?
H94M C946 H94N 109.1 . . ?
C947 C946 C945 103.3(15) . . ?
C947 C946 H94M 111.1 . . ?
C947 C946 H94N 111.1 . . ?
O20 C947 C946 108.5(12) . . ?
O20 C947 H94O 110.0 . . ?
O20 C947 H94P 110.0 . . ?
C946 C947 H94O 110.0 . . ?
C946 C947 H94P 110.0 . . ?
H94O C947 H94P 108.4 . . ?
C951 O21 C948 107.8(11) . . ?
O21 C948 H94Q 110.9 . . ?
O21 C948 H94R 110.9 . . ?
O21 C948 C949 104.4(12) . . ?
H94Q C948 H94R 108.9 . . ?
C949 C948 H94Q 110.9 . . ?
C949 C948 H94R 110.9 . . ?
C948 C949 H94S 111.3 . . ?
C948 C949 H94T 111.3 . . ?
C948 C949 C950 102.5(13) . . ?
H94S C949 H94T 109.2 . . ?
C950 C949 H94S 111.3 . . ?
C950 C949 H94T 111.3 . . ?
C949 C950 H95A 111.0 . . ?
C949 C950 H95B 111.0 . . ?
C949 C950 C951 104.0(12) . . ?
H95A C950 H95B 109.0 . . ?
C951 C950 H95A 111.0 . . ?
C951 C950 H95B 111.0 . . ?
O21 C951 C950 107.5(11) . . ?
O21 C951 H95C 110.2 . . ?
O21 C951 H95D 110.2 . . ?
C950 C951 H95C 110.2 . . ?
C950 C951 H95D 110.2 . . ?
H95C C951 H95D 108.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 72.0 0.0 ?
2 0.500 0.000 0.000 1630.6 329.9 THF
3 0.500 0.500 0.500 1630.6 329.9 THF
4 0.000 0.500 1.000 72.0 0.0 THF?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.404
_oxdiff_exptl_absorpt_empirical_full_min 0.673
# start Validation Reply Form

_vrf_RINTA01_po16012_reint_0p83a 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The high R factor results from the weak diffraction, 
and the inclusion of reflections that are essentially unobserved.
;
_vrf_PLAT020_po16012_reint_0p83a 
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.273 Report
RESPONSE: The high R factor results from the weak diffraction, 
and the inclusion of reflections that are essentially unobserved.
;
_vrf_PLAT213_po16012_reint_0p83a 
;
PROBLEM: Atom C842 has ADP max/min Ratio ..... 5.5 prolat
RESPONSE: Disorder of the tert-butyl group. Tried to split 
but did not improve the data.
;
_vrf_PLAT973_po16012_reint_0p83a 
;
PROBLEM: Check Calcd Positive Resid. Density on Pr1 2.72 eA-3
RESPONSE: Due to week diffraction and heavy Ce ion.
;
_vrf_PLAT241_po16012_reint_0p83a 
;
PROBLEM: High ??MainMol?? Ueq as Compared to Neighbors of C916 Check
RESPONSE: Disorder of the tert-butyl group. Tried to split 
but did not improve the data.
;
_vrf_PLAT242_po16012_reint_0p83a 
;
PROBLEM: Low ??MainMol?? Ueq as Compared to Neighbors of C440 Check
RESPONSE: Disorder of the tert-butyl group. Tried to split 
but did not improve the data.
;
_vrf_PLAT360_po16012_reint_0p83a 
;
PROBLEM: Short C(sp3)-C(sp3) Bond C941 - C943 . 1.31 Ang.
RESPONSE: Disorder of the tert-butyl group. Tried to split 
but did not improve the data.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p17023
_database_code_depnum_ccdc_archive 'CCDC 1920898'
loop_
_audit_author_name
_audit_author_address
'Kai Wang' 'Georgia Institute of Technology'
_audit_update_record             
;
2019-07-18 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_audit_creation_date             2019-07-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_audit_contact_letter            
;
chemkai.wang@gmail.com;
polly.arnold@ed.ac.uk;
;
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        WK-LPT-BH4
_chemical_formula_moiety         '2(C104 H134 B2 Ce2 N8 O4), 5(C5 H5 N)'
_chemical_formula_sum            'C233 H293 B4 Ce4 N21 O8'
_chemical_formula_weight         4119.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C70 H70 O4 Pr2 B2'
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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.7117(3)
_cell_length_b                   23.3826(4)
_cell_length_c                   25.9038(6)
_cell_angle_alpha                82.210(2)
_cell_angle_beta                 74.578(2)
_cell_angle_gamma                82.7970(10)
_cell_volume                     11353.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14980
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.0310
_cell_measurement_theta_min      3.2210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4308
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 33 7 0.0802
-7 -33 -7 0.0802
19 -18 -9 0.1565
-19 18 9 0.1565
23 3 27 0.0273
-23 -3 -27 0.0273
26 7 -2 0.1647
-26 -7 2 0.1647

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'from pyridine at -30 degree Celsius'
_exptl_crystal_size_max          0.462
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.055
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.9797 32.9738 6.9988 -0.0678 0.7706 -0.6472
-6.9797 -32.9738 -6.9988 0.0678 -0.7706 0.6472
18.9953 -17.9776 -8.9946 0.0719 -0.9230 -0.3973
-18.9953 17.9776 8.9946 -0.0719 0.9230 0.3973
22.9686 3.0055 26.9780 0.8259 -0.1042 -0.5337
-22.9686 -3.0055 -26.9780 -0.8259 0.1042 0.5337
25.9778 7.0031 -1.9969 0.0760 -0.3555 -0.9261
-25.9778 -7.0031 1.9969 -0.0760 0.3555 0.9261

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_unetI/netI     0.1338
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            177897
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         2.851
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -34.00   1.00   15.00    --  -16.47-179.00 -60.00   57
  2  ω    -25.00  24.00   1.00   15.00    --  -16.47 -99.00-120.00   49
  3  ω    -45.00  53.00   1.00   15.00    --  -16.47  77.00   0.00   98
  4  ω    -35.00  52.00   1.00   15.00    --  -16.47  57.00  60.00   87
  5  ω    -91.00 -34.00   1.00   15.00    --  -16.47-179.00  60.00   57
  6  ω    -50.00  37.00   1.00   15.00    --   18.03 -57.00-150.00   87
  7  ω    -25.00  59.00   1.00   15.00    --   18.03 -99.00 120.00   84
  8  ω     -5.00  89.00   1.00   15.00    --   18.03  37.00  90.00   94
  9  ω    -15.00  37.00   1.00   15.00    --   18.03 -57.00   0.00   52
 10  ω    -20.00  90.00   1.00   15.00    --   18.03  19.00  30.00  110
 11  ω    -28.00  -2.00   1.00   15.00    --   18.03 -57.00-120.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0073025000
_diffrn_orient_matrix_UB_12      -0.0089924000
_diffrn_orient_matrix_UB_13      0.0253996000
_diffrn_orient_matrix_UB_21      -0.0197540000
_diffrn_orient_matrix_UB_22      0.0254018000
_diffrn_orient_matrix_UB_23      0.0101241000
_diffrn_orient_matrix_UB_31      -0.0310179000
_diffrn_orient_matrix_UB_32      -0.0148178000
_diffrn_orient_matrix_UB_33      0.0082774000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24837
_reflns_number_total             43075
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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)'
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2616
_refine_ls_number_reflns         43075
_refine_ls_number_restraints     468
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+4.2502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1340
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H) groups
2. Restrained distances
 B2-H2D = B2-H2B = B2-H2A = B2-H2C
 1.2 with sigma of 0.02
 B3-H3C = B3-H3E = B3-H3D = B3-H3B
 1.2 with sigma of 0.02
 B4-H4E = B4-H4C = B4-H4B = B4-H4D
 1.2 with sigma of 0.02
 B1-H1B = B1-H1C = B1-H1E = B1-H1D
 1.2 with sigma of 0.02
 H1D-H89A
 1.85 with sigma of 0.02
 B4-H4E \\sim B4-H4C \\sim B4-H4B \\sim B4-H4D
 with sigma of 0.02
 B3-H3D \\sim B3-H3C \\sim B3-H3B \\sim B3-H3E
 with sigma of 0.02
 B2-H2A \\sim B2-H2C \\sim B2-H2B \\sim B2-H2D
 with sigma of 0.02
 H3B-H3C \\sim H3C-H3D
 with sigma of 0.02
 H3C-H3D \\sim H3D-H3E
 with sigma of 0.02
 H3D-H3E \\sim H3E-H3C
 with sigma of 0.02
 H3E-H3B \\sim H3B-H3C
 with sigma of 0.02
 H3B-H3C \\sim H3C-H3E
 with sigma of 0.02
 B4-H4D \\sim B4-H4E \\sim B4-H4C \\sim B4-H4B
 with sigma of 0.02
 B2-H2A \\sim B2-H2C \\sim B2-H2D \\sim B2-H2B
 with sigma of 0.02
 O2-O1 \\sim O2-N1 \\sim O2-N3 \\sim O1-N1 \\sim O1-N21 \\sim O1-B1 \\sim N1-N2
\\sim N2-N3 \\sim N2-B1 \\sim N21-
 N3 \\sim N21-B1
 with sigma of 0.04
 Ce1-O2 \\sim Ce1-O1 \\sim Ce1-N1 \\sim Ce1-N2 \\sim Ce1-N21 \\sim Ce1-N3 \\sim
Ce1-B1
 with sigma of 0.02
 H1B-H1C \\sim H1B-H1E \\sim H1C-H1E \\sim H1B-H1D \\sim H1C-H1D \\sim H1E-H1D
 with sigma of 0.02
 H2B-Ce2 \\sim Ce2-H2C
 with sigma of 0.02
 H2A-Ce2 \\sim Ce2-H2C
 with sigma of 0.02
 H2A-Ce2 \\sim Ce2-H2B
 with sigma of 0.02
 H4C-Ce4 \\sim Ce4-H4D
 with sigma of 0.02
 H4C-Ce4 \\sim Ce4-H4B
 with sigma of 0.02
 H4B-Ce4 \\sim Ce4-H4D
 with sigma of 0.02
 Ce1-H1C \\sim Ce1-H1B \\sim Ce1-H1D
 with sigma of 0.02
 Ce4-H4C \\sim Ce4-H4D \\sim Ce4-H4B
 with sigma of 0.02
 C84-C840 \\sim C84-C90A
 with sigma of 0.02
 C840-C841 \\sim C90A-C91A
 with sigma of 0.02
 C840-C842 \\sim C90A-C93A
 with sigma of 0.02
 C840-C843 \\sim C90A-C92A
 with sigma of 0.02
 C84-C841 \\sim C84-C91A
 with sigma of 0.04
 C84-C842 \\sim C84-C93A
 with sigma of 0.04
 C84-C843 \\sim C84-C92A
 with sigma of 0.04
 C841-C842 \\sim C91A-C93A
 with sigma of 0.04
 C841-C843 \\sim C91A-C92A
 with sigma of 0.04
 C842-C843 \\sim C93A-C92A
 with sigma of 0.04
 Ce1-N21 \\sim Ce1-N21A
 with sigma of 0.02
 C85A-C86A \\sim C850-C851
 with sigma of 0.02
 C85A-N21 \\sim C850-N21A
 with sigma of 0.02
 C86A-C87A \\sim C851-C852
 with sigma of 0.02
 C87A-C88A \\sim C852-C853
 with sigma of 0.02
 C88A-C89A \\sim C853-C854
 with sigma of 0.02
 C89A-N21 \\sim C854-N21A
 with sigma of 0.02
 Ce1-C85A \\sim Ce1-C850
 with sigma of 0.04
 Ce1-C89A \\sim Ce1-C854
 with sigma of 0.04
 C85A-C87A \\sim C850-C852
 with sigma of 0.04
 C85A-C89A \\sim C850-C854
 with sigma of 0.04
 C86A-C88A \\sim C851-C853
 with sigma of 0.04
 C86A-N21 \\sim C851-N21A
 with sigma of 0.04
 C87A-C89A \\sim C852-C854
 with sigma of 0.04
 C88A-N21 \\sim C853-N21A
 with sigma of 0.04
 C441-C442 \\sim C442-C443
 with sigma of 0.02
 C442-C443 \\sim C443-C441
 with sigma of 0.02
 C443-C441 \\sim C441-C442
 with sigma of 0.02
 H1B-Ce1 \\sim Ce1-H1D
 with sigma of 0.02
 H1B-Ce1 \\sim Ce1-H1C
 with sigma of 0.02
 H1C-Ce1 \\sim Ce1-H1D
 with sigma of 0.02
 H1C-H905 \\sim H89A-H1D
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N12, C959, C960, C961, C962, C963
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N16, C979, C980, C981, C982, C983
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3, C910, C911, C912, C913, C914
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C840, C841, C842, C843
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C841, C842, C843
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N17, C984, C985, C986, C987, C988
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C541, C542, C543
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N20, C890, C891, C892, C893, C894
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N21A, C850, C851, C852, C853, C854
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N21, C85A, C86A, C87A, C88A, C89A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C441, C442, C443
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C440, C441, C442, C443
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C843, C841, C842
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C841, C843, C842
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C741)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C742)=Sof(H74D)=Sof(H74E)=
 Sof(H74F)=Sof(C743)=Sof(H74G)=Sof(H74H)=Sof(H74I)=1-FVAR(1)
 Sof(C744)=Sof(H74J)=Sof(H74K)=Sof(H74L)=Sof(C745)=Sof(H74M)=Sof(H74N)=
 Sof(H74O)=Sof(C746)=Sof(H74P)=Sof(H74Q)=Sof(H74R)=FVAR(1)
 Sof(N21A)=Sof(C850)=Sof(H850)=Sof(C851)=Sof(H851)=1-FVAR(2)
 Sof(C85A)=Sof(H85A)=Sof(C86A)=Sof(H86A)=Sof(N21)=FVAR(2)
 Fixed Sof: C852(0.75) H852(0.75) C853(0.75) H853(0.75) C854(0.75) H854(0.75)
 C87A(0.25) H87A(0.25) C88A(0.25) H88A(0.25) C89A(0.25) H89A(0.25) C90A(0.728)
 C91A(0.728) H91A(0.728) H91B(0.728) H91C(0.728) C92A(0.658) H92A(0.658)
 H92B(0.658) H92C(0.658) C93A(0.728) H93A(0.728) H93B(0.728) H93C(0.728)
 C840(0.272) C841(0.272) H84A(0.272) H84B(0.272) H84C(0.272) C842(0.272)
 H84D(0.272) H84E(0.272) H84F(0.272) C843(0.342) H84G(0.342) H84H(0.342)
 H84I(0.342)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C8(H8), C1A(H1A), C8A(H8A)
5.b Aromatic/amide H refined with riding coordinates:
 C850(H850), C851(H851), C852(H852), C853(H853), C854(H854), C3(H3), C4(H4),
 C6(H6), C7(H7), C17(H17), C19(H19), C23(H23), C25(H25), C33(H33), C35(H35),
 C43(H43), C45(H45), C85A(H85A), C86A(H86A), C87A(H87A), C88A(H88A), C89A(H89A),
  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), C3A(H3A), C4A(H4A),
  C6A(H6A), C7A(H7A), C53(H53), C55(H55), C63(H63), C65(H65), C73(H73),
 C75(H75), C83(H83), C85(H85), C939(H939), C940(H940), C941(H941), C942(H942),
 C943(H943), C944(H944), C945(H945), C946(H946), C947(H947), C948(H948),
 C949(H949), C950(H950), C951(H951), C952(H952), C953(H953), C954(H954),
 C955(H955), C956(H956), C957(H957), C958(H958), C959(H959), C960(H960),
 C961(H961), C962(H962), C963(H963), C964(H964), C965(H965), C966(H966),
 C967(H967), C968(H968), C969(H969), C970(H970), C971(H971), C972(H972),
 C973(H973), C974(H974), C975(H975), C976(H976), C977(H977), C978(H978),
 C979(H979), C980(H980), C981(H981), C982(H982), C983(H983), C984(H984),
 C985(H985), C986(H986), C987(H987), C988(H988), C989(H989), C990(H990),
 C991(H991), C992(H992), C993(H993), C994(H994), C995(H995), C996(H996),
 C997(H997), C998(H998), C890(H890), C891(H891), C892(H892), C893(H893),
 C894(H894)
5.c Fitted hexagon refined as free rotating group:
 N21A(C850,C851,C852,C853,C854), C85A(C86A,C87A,C88A,C89A,N21), N17(C984,C985,
 C986,C987,C988)
5.d Idealised Me refined as rotating group:
 C121(H12A,H12B,H12C), C122(H12D,H12E,H12F), C123(H12G,H12H,H12I), C141(H14A,
 H14B,H14C), C142(H14D,H14E,H14F), C143(H14G,H14H,H14I), C221(H22A,H22B,H22C),
 C222(H22D,H22E,H22F), C223(H22G,H22H,H22I), C241(H24A,H24B,H24C), C242(H24D,
 H24E,H24F), C243(H24G,H24H,H24I), C321(H32A,H32B,H32C), C322(H32D,H32E,H32F),
 C323(H32G,H32H,H32I), C341(H34A,H34B,H34C), C342(H34D,H34E,H34F), C343(H34G,
 H34H,H34I), C421(H42A,H42B,H42C), C422(H42D,H42E,H42F), C423(H42G,H42H,H42I),
 C441(H44A,H44B,H44C), C442(H44D,H44E,H44F), C443(H44G,H44H,H44I), C91A(H91A,
 H91B,H91C), C92A(H92A,H92B,H92C), C93A(H93A,H93B,H93C), C521(H52A,H52B,H52C),
 C522(H52D,H52E,H52F), C523(H52G,H52H,H52I), C541(H54A,H54B,H54C), C542(H54D,
 H54E,H54F), C543(H54G,H54H,H54I), C621(H62A,H62B,H62C), C622(H62D,H62E,H62F),
 C623(H62G,H62H,H62I), C641(H64A,H64B,H64C), C642(H64D,H64E,H64F), C643(H64G,
 H64H,H64I), C721(H72A,H72B,H72C), C722(H72D,H72E,H72F), C723(H72G,H72H,H72I),
 C741(H74A,H74B,H74C), C742(H74D,H74E,H74F), C743(H74G,H74H,H74I), C744(H74J,
 H74K,H74L), C745(H74M,H74N,H74O), C746(H74P,H74Q,H74R), C821(H82A,H82B,H82C),
 C822(H82D,H82E,H82F), C823(H82G,H82H,H82I), C841(H84A,H84B,H84C), C842(H84D,
 H84E,H84F), C843(H84G,H84H,H84I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.88558(2) 0.11550(2) 0.87762(2) 0.02603(9) Uani 1 1 d D . . . .
Ce2 Ce 0.41895(2) 0.24696(2) 0.72778(2) 0.02798(9) Uani 1 1 d D . . . .
O1 O 0.80146(16) 0.11775(15) 0.95535(13) 0.0267(9) Uani 1 1 d D . . . .
O2 O 0.88547(16) 0.21340(15) 0.87131(13) 0.0233(9) Uani 1 1 d D . . . .
O3 O 0.47117(17) 0.32766(16) 0.72882(14) 0.0294(9) Uani 1 1 d . . . . .
O4 O 0.37492(17) 0.24370(16) 0.81590(14) 0.0288(9) Uani 1 1 d . . . . .
N0AA N 0.4445(4) 0.2837(2) 0.6169(2) 0.0556(16) Uani 1 1 d . . . . .
N1 N 0.9654(2) 0.1127(2) 0.94613(17) 0.0305(12) Uani 1 1 d D . . . .
N2 N 1.0278(3) 0.0870(2) 0.82429(19) 0.0427(14) Uani 1 1 d D . . . .
N3 N 0.9042(3) 0.1475(2) 0.77088(18) 0.0526(16) Uani 1 1 d D U . . .
N4 N 0.4604(2) 0.1369(2) 0.7744(2) 0.0403(13) Uani 1 1 d . . . . .
N6 N 0.5605(2) 0.2170(2) 0.69460(19) 0.0385(13) Uani 1 1 d . . . . .
N7 N 0.3067(2) 0.3298(2) 0.7371(2) 0.0405(14) Uani 1 1 d . . . . .
N21A N 0.7789(5) 0.0991(7) 0.8374(5) 0.073(10) Uani 0.324(9) 1 d D U P A 2
C850 C 0.7847(6) 0.0954(9) 0.7832(4) 0.088(10) Uani 0.324(9) 1 d DG U P A 2
H850 H 0.826528 0.105279 0.756944 0.105 Uiso 0.324(9) 1 calc R . P A 2
C851 C 0.7294(7) 0.0773(8) 0.7676(3) 0.085(10) Uani 0.324(9) 1 d DG U P A 2
H851 H 0.733391 0.074741 0.730565 0.102 Uiso 0.324(9) 1 calc R . P A 2
C852 C 0.6683(6) 0.0628(6) 0.8060(4) 0.170(10) Uani 0.75 1 d DG U P A 2
H852 H 0.630454 0.050404 0.795328 0.205 Uiso 0.75 1 calc R . P A 2
C853 C 0.6624(4) 0.0665(6) 0.8602(4) 0.208(12) Uani 0.75 1 d DG U P A 2
H853 H 0.620654 0.056606 0.886470 0.249 Uiso 0.75 1 calc R . P A 2
C854 C 0.7178(5) 0.0846(5) 0.8758(3) 0.099(5) Uani 0.75 1 d DG U P A 2
H854 H 0.713791 0.087144 0.912850 0.119 Uiso 0.75 1 calc R . P A 2
C1 C 0.7366(2) 0.2268(2) 0.9177(2) 0.0215(13) Uani 1 1 d . . . . .
H1 H 0.763998 0.195872 0.895297 0.026 Uiso 1 1 calc R . . . .
C2 C 0.6708(2) 0.2466(2) 0.89672(19) 0.0209(13) Uani 1 1 d . . . . .
C3 C 0.6106(3) 0.2176(3) 0.9152(2) 0.0305(14) Uani 1 1 d . . . . .
H3 H 0.610219 0.185052 0.941525 0.037 Uiso 1 1 calc R . . . .
C4 C 0.5506(3) 0.2343(2) 0.8965(2) 0.0274(14) Uani 1 1 d . . . . .
H4 H 0.510632 0.212794 0.910021 0.033 Uiso 1 1 calc R . . . .
C5 C 0.5477(3) 0.2818(2) 0.85835(19) 0.0213(13) Uani 1 1 d . . . . .
C6 C 0.6090(3) 0.3084(2) 0.8382(2) 0.0284(14) Uani 1 1 d . . . . .
H6 H 0.610145 0.339779 0.810663 0.034 Uiso 1 1 calc R . . . .
C7 C 0.6694(2) 0.2912(3) 0.8563(2) 0.0266(14) Uani 1 1 d . . . . .
H7 H 0.710651 0.310713 0.840547 0.032 Uiso 1 1 calc R . . . .
C8 C 0.4816(2) 0.2993(2) 0.8376(2) 0.0228(13) Uani 1 1 d . . . . .
H8 H 0.485530 0.273487 0.809002 0.027 Uiso 1 1 calc R . . . .
C14 C 0.7179(2) 0.1986(2) 0.9761(2) 0.0222(13) Uani 1 1 d . . . . .
C15 C 0.7507(3) 0.1448(3) 0.9914(2) 0.0277(14) Uani 1 1 d . . . . .
C16 C 0.7275(3) 0.1196(3) 1.0455(2) 0.0307(14) Uani 1 1 d . . . . .
C17 C 0.6767(3) 0.1520(3) 1.0811(2) 0.0327(15) Uani 1 1 d . . . . .
H17 H 0.662229 0.135585 1.117454 0.039 Uiso 1 1 calc R . . . .
C18 C 0.6456(3) 0.2065(3) 1.0674(2) 0.0285(14) Uani 1 1 d . . . . .
C19 C 0.6673(2) 0.2287(3) 1.0139(2) 0.0280(14) Uani 1 1 d . . . . .
H19 H 0.647020 0.265713 1.002606 0.034 Uiso 1 1 calc R . . . .
C20 C 0.7850(2) 0.2745(2) 0.90982(19) 0.0207(13) Uani 1 1 d . . . . .
C21 C 0.8579(3) 0.2657(2) 0.88614(19) 0.0227(13) Uani 1 1 d . . . . .
C22 C 0.9005(3) 0.3123(2) 0.87764(19) 0.0214(13) Uani 1 1 d . . . . .
C23 C 0.8683(3) 0.3652(2) 0.8954(2) 0.0270(14) Uani 1 1 d . . . . .
H23 H 0.896881 0.396500 0.889304 0.032 Uiso 1 1 calc R . . . .
C24 C 0.7969(3) 0.3750(3) 0.9214(2) 0.0285(14) Uani 1 1 d . . . . .
C25 C 0.7573(3) 0.3281(3) 0.9275(2) 0.0277(14) Uani 1 1 d . . . . .
H25 H 0.708282 0.333103 0.944756 0.033 Uiso 1 1 calc R . . . .
C30 C 0.4799(2) 0.3609(3) 0.8092(2) 0.0241(13) Uani 1 1 d . . . . .
C31 C 0.4779(3) 0.3714(3) 0.7551(2) 0.0246(13) Uani 1 1 d . . . . .
C32 C 0.4834(3) 0.4293(3) 0.7293(2) 0.0266(14) Uani 1 1 d . . . . .
C33 C 0.4866(3) 0.4722(3) 0.7603(2) 0.0310(14) Uani 1 1 d . . . . .
H33 H 0.489268 0.510807 0.743257 0.037 Uiso 1 1 calc R . . . .
C34 C 0.4863(3) 0.4630(3) 0.8145(2) 0.0269(14) Uani 1 1 d . . . . .
C35 C 0.4829(3) 0.4068(3) 0.8375(2) 0.0299(14) Uani 1 1 d . . . . .
H35 H 0.482440 0.398747 0.874566 0.036 Uiso 1 1 calc R . . . .
C40 C 0.4127(3) 0.2871(2) 0.8793(2) 0.0231(13) Uani 1 1 d . . . . .
C41 C 0.3632(3) 0.2581(2) 0.8658(2) 0.0226(13) Uani 1 1 d . . . . .
C42 C 0.3012(3) 0.2434(3) 0.9061(2) 0.0303(15) Uani 1 1 d . . . . .
C43 C 0.2909(3) 0.2637(3) 0.9565(2) 0.0366(16) Uani 1 1 d . . . . .
H43 H 0.249268 0.254678 0.983312 0.044 Uiso 1 1 calc R . . . .
C44 C 0.3370(3) 0.2959(3) 0.9700(2) 0.0334(15) Uani 1 1 d . . . . .
C45 C 0.3985(3) 0.3054(2) 0.9304(2) 0.0283(14) Uani 1 1 d . . . . .
H45 H 0.432774 0.325402 0.938533 0.034 Uiso 1 1 calc R . . . .
C85A C 0.7308(4) 0.1337(3) 0.8126(3) 0.058(3) Uani 0.676(9) 1 d D U P A 1
H85A H 0.747237 0.168958 0.793446 0.069 Uiso 0.676(9) 1 calc R . P A 1
C86A C 0.6714(4) 0.1135(5) 0.8046(4) 0.074(4) Uani 0.676(9) 1 d DG U P A 1
H86A H 0.647187 0.135051 0.779921 0.088 Uiso 0.676(9) 1 calc R . P A 1
C87A C 0.6473(6) 0.0619(6) 0.8326(7) 0.074(9) Uani 0.25 1 d DG U P A 1
H87A H 0.606701 0.048130 0.827091 0.089 Uiso 0.25 1 calc R . P A 1
C88A C 0.6827(8) 0.0304(6) 0.8686(8) 0.16(3) Uani 0.25 1 d DG U P A 1
H88A H 0.666265 -0.004884 0.887786 0.195 Uiso 0.25 1 calc R . P A 1
C89A C 0.7421(6) 0.0505(5) 0.8767(5) 0.081(12) Uani 0.25 1 d DG U P A 1
H89A H 0.766315 0.029022 0.901312 0.097 Uiso 0.25 1 calc DR . P A 1
N21 N 0.7662(3) 0.1022(4) 0.8487(3) 0.032(3) Uani 0.676(9) 1 d DG U P A 1
C120 C 0.7557(3) 0.0584(3) 1.0648(2) 0.0370(16) Uani 1 1 d . . . . .
C121 C 0.7173(3) 0.0387(3) 1.1236(2) 0.0520(19) Uani 1 1 d . . . . .
H12A H 0.723866 0.065557 1.147429 0.078 Uiso 1 1 calc GR . . . .
H12B H 0.736896 -0.000409 1.134146 0.078 Uiso 1 1 calc GR . . . .
H12C H 0.666699 0.038463 1.126523 0.078 Uiso 1 1 calc GR . . . .
C122 C 0.8344(3) 0.0558(3) 1.0628(2) 0.0480(18) Uani 1 1 d . . . . .
H12D H 0.861784 0.061703 1.025210 0.072 Uiso 1 1 calc GR . . . .
H12E H 0.849747 0.017867 1.079237 0.072 Uiso 1 1 calc GR . . . .
H12F H 0.841969 0.086303 1.082613 0.072 Uiso 1 1 calc GR . . . .
C123 C 0.7426(4) 0.0151(3) 1.0301(3) 0.057(2) Uani 1 1 d . . . . .
H12G H 0.691864 0.016971 1.032668 0.086 Uiso 1 1 calc GR . . . .
H12H H 0.759405 -0.024108 1.042809 0.086 Uiso 1 1 calc GR . . . .
H12I H 0.768118 0.024767 0.992487 0.086 Uiso 1 1 calc GR . . . .
C140 C 0.5927(3) 0.2404(3) 1.1094(2) 0.0410(17) Uani 1 1 d . . . . .
C141 C 0.6301(4) 0.2631(4) 1.1447(3) 0.099(4) Uani 1 1 d . . . . .
H14A H 0.652095 0.230537 1.164455 0.149 Uiso 1 1 calc GR . . . .
H14B H 0.596026 0.286542 1.170238 0.149 Uiso 1 1 calc GR . . . .
H14C H 0.666662 0.287107 1.122309 0.149 Uiso 1 1 calc GR . . . .
C142 C 0.5378(4) 0.2021(4) 1.1445(4) 0.117(4) Uani 1 1 d . . . . .
H14D H 0.513155 0.186768 1.121866 0.175 Uiso 1 1 calc GR . . . .
H14E H 0.503685 0.224937 1.170567 0.175 Uiso 1 1 calc GR . . . .
H14F H 0.561138 0.169876 1.163711 0.175 Uiso 1 1 calc GR . . . .
C143 C 0.5532(5) 0.2917(5) 1.0840(3) 0.130(5) Uani 1 1 d . . . . .
H14G H 0.586895 0.318463 1.062239 0.195 Uiso 1 1 calc GR . . . .
H14H H 0.519364 0.311795 1.112384 0.195 Uiso 1 1 calc GR . . . .
H14I H 0.527760 0.277981 1.060979 0.195 Uiso 1 1 calc GR . . . .
C220 C 0.9802(3) 0.3060(3) 0.8508(2) 0.0278(14) Uani 1 1 d . . . . .
C221 C 0.9938(3) 0.2882(3) 0.7943(2) 0.0411(17) Uani 1 1 d . . . . .
H22A H 0.970517 0.253175 0.795884 0.062 Uiso 1 1 calc GR . . . .
H22B H 1.044816 0.280439 0.779247 0.062 Uiso 1 1 calc GR . . . .
H22C H 0.974905 0.319635 0.771447 0.062 Uiso 1 1 calc GR . . . .
C222 C 1.0171(3) 0.2601(3) 0.8860(2) 0.0411(17) Uani 1 1 d . . . . .
H22D H 1.067276 0.253345 0.867645 0.062 Uiso 1 1 calc GR . . . .
H22E H 0.994845 0.223825 0.891766 0.062 Uiso 1 1 calc GR . . . .
H22F H 1.012509 0.274258 0.920818 0.062 Uiso 1 1 calc GR . . . .
C223 C 1.0146(3) 0.3622(3) 0.8455(3) 0.0441(17) Uani 1 1 d . . . . .
H22G H 0.991358 0.392760 0.824588 0.066 Uiso 1 1 calc GR . . . .
H22H H 1.064876 0.356119 0.827044 0.066 Uiso 1 1 calc GR . . . .
H22I H 1.009782 0.373674 0.881384 0.066 Uiso 1 1 calc GR . . . .
C240 C 0.7632(3) 0.4319(3) 0.9430(3) 0.0387(16) Uani 1 1 d . . . . .
C241 C 0.8113(4) 0.4792(3) 0.9246(4) 0.107(4) Uani 1 1 d . . . . .
H24A H 0.790487 0.513060 0.943857 0.160 Uiso 1 1 calc GR . . . .
H24B H 0.817665 0.489925 0.885795 0.160 Uiso 1 1 calc GR . . . .
H24C H 0.857218 0.465743 0.931981 0.160 Uiso 1 1 calc GR . . . .
C242 C 0.7468(5) 0.4228(4) 1.0045(3) 0.106(3) Uani 1 1 d . . . . .
H24D H 0.791114 0.416085 1.015688 0.159 Uiso 1 1 calc GR . . . .
H24E H 0.719606 0.389111 1.017759 0.159 Uiso 1 1 calc GR . . . .
H24F H 0.719172 0.457342 1.019329 0.159 Uiso 1 1 calc GR . . . .
C243 C 0.6952(4) 0.4514(4) 0.9288(5) 0.145(5) Uani 1 1 d . . . . .
H24G H 0.704509 0.465858 0.890533 0.218 Uiso 1 1 calc GR . . . .
H24H H 0.670089 0.482428 0.950513 0.218 Uiso 1 1 calc GR . . . .
H24I H 0.666155 0.418708 0.936080 0.218 Uiso 1 1 calc GR . . . .
C320 C 0.4901(3) 0.4438(3) 0.6685(2) 0.0333(15) Uani 1 1 d . . . . .
C321 C 0.4261(3) 0.4266(3) 0.6532(2) 0.0453(17) Uani 1 1 d . . . . .
H32A H 0.420560 0.385500 0.665141 0.068 Uiso 1 1 calc GR . . . .
H32B H 0.433251 0.433393 0.614042 0.068 Uiso 1 1 calc GR . . . .
H32C H 0.383398 0.450054 0.670665 0.068 Uiso 1 1 calc GR . . . .
C322 C 0.5583(3) 0.4108(3) 0.6381(2) 0.0477(18) Uani 1 1 d . . . . .
H32D H 0.599274 0.425792 0.644515 0.072 Uiso 1 1 calc GR . . . .
H32E H 0.561025 0.416250 0.599461 0.072 Uiso 1 1 calc GR . . . .
H32F H 0.558009 0.369457 0.650998 0.072 Uiso 1 1 calc GR . . . .
C323 C 0.4951(3) 0.5082(3) 0.6494(2) 0.0508(18) Uani 1 1 d . . . . .
H32G H 0.498758 0.514768 0.610623 0.076 Uiso 1 1 calc GR . . . .
H32H H 0.537024 0.520626 0.656696 0.076 Uiso 1 1 calc GR . . . .
H32I H 0.452716 0.530676 0.668625 0.076 Uiso 1 1 calc GR . . . .
C340 C 0.4884(3) 0.5115(3) 0.8482(2) 0.0371(16) Uani 1 1 d . . . . .
C341 C 0.4171(4) 0.5224(3) 0.8872(3) 0.080(3) Uani 1 1 d . . . . .
H34A H 0.417149 0.556076 0.906002 0.120 Uiso 1 1 calc GR . . . .
H34B H 0.407527 0.488250 0.913554 0.120 Uiso 1 1 calc GR . . . .
H34C H 0.380314 0.529968 0.867421 0.120 Uiso 1 1 calc GR . . . .
C342 C 0.5031(4) 0.5704(3) 0.8126(3) 0.067(2) Uani 1 1 d . . . . .
H34D H 0.547901 0.565483 0.785261 0.101 Uiso 1 1 calc GR . . . .
H34E H 0.505800 0.599825 0.835373 0.101 Uiso 1 1 calc GR . . . .
H34F H 0.464655 0.582751 0.794932 0.101 Uiso 1 1 calc GR . . . .
C343 C 0.5450(4) 0.4967(3) 0.8772(4) 0.095(3) Uani 1 1 d . . . . .
H34G H 0.534390 0.462270 0.902942 0.143 Uiso 1 1 calc GR . . . .
H34H H 0.547544 0.529316 0.896539 0.143 Uiso 1 1 calc GR . . . .
H34I H 0.590453 0.488843 0.851228 0.143 Uiso 1 1 calc GR . . . .
C420 C 0.2482(3) 0.2069(3) 0.8952(2) 0.0408(17) Uani 1 1 d . . . . .
C421 C 0.2850(3) 0.1476(3) 0.8792(3) 0.0478(18) Uani 1 1 d . . . . .
H42A H 0.324355 0.153187 0.847225 0.072 Uiso 1 1 calc GR . . . .
H42B H 0.251028 0.124989 0.871325 0.072 Uiso 1 1 calc GR . . . .
H42C H 0.303084 0.126681 0.909014 0.072 Uiso 1 1 calc GR . . . .
C422 C 0.2170(3) 0.2377(3) 0.8497(2) 0.0479(19) Uani 1 1 d . . . . .
H42D H 0.191825 0.274896 0.860073 0.072 Uiso 1 1 calc GR . . . .
H42E H 0.183943 0.213437 0.842678 0.072 Uiso 1 1 calc GR . . . .
H42F H 0.255080 0.244404 0.816992 0.072 Uiso 1 1 calc GR . . . .
C423 C 0.1864(3) 0.1944(3) 0.9453(3) 0.065(2) Uani 1 1 d . . . . .
H42G H 0.205240 0.173167 0.974592 0.097 Uiso 1 1 calc GR . . . .
H42H H 0.154211 0.170978 0.936217 0.097 Uiso 1 1 calc GR . . . .
H42I H 0.160806 0.231071 0.956792 0.097 Uiso 1 1 calc GR . . . .
C440 C 0.3222(3) 0.3185(3) 1.0251(2) 0.0482(18) Uani 1 1 d . U . . .
C441 C 0.2447(4) 0.3325(5) 1.0488(4) 0.182(6) Uani 1 1 d D U . B 1
H44A H 0.223808 0.356063 1.021657 0.273 Uiso 1 1 calc GR . . B 1
H44B H 0.237990 0.354091 1.079929 0.273 Uiso 1 1 calc GR . . B 1
H44C H 0.221749 0.296425 1.060267 0.273 Uiso 1 1 calc GR . . B 1
C442 C 0.3490(6) 0.2757(5) 1.0623(3) 0.187(6) Uani 1 1 d D U . C 1
H44D H 0.328504 0.239108 1.064298 0.280 Uiso 1 1 calc GR . . C 1
H44E H 0.336133 0.289371 1.098049 0.280 Uiso 1 1 calc GR . . C 1
H44F H 0.400577 0.269501 1.049712 0.280 Uiso 1 1 calc GR . . C 1
C443 C 0.3536(6) 0.3728(5) 1.0218(4) 0.194(7) Uani 1 1 d D U . D 1
H44G H 0.405209 0.365230 1.013689 0.292 Uiso 1 1 calc GR . . D 1
H44H H 0.336240 0.389272 1.056299 0.292 Uiso 1 1 calc GR . . D 1
H44I H 0.340513 0.400372 0.993228 0.292 Uiso 1 1 calc GR . . D 1
C900 C 0.9474(3) 0.1532(3) 0.9803(2) 0.0367(15) Uani 1 1 d . . . . .
H900 H 0.910794 0.182578 0.976078 0.044 Uiso 1 1 calc R . . . .
C901 C 0.9791(3) 0.1545(3) 1.0215(2) 0.0476(18) Uani 1 1 d . . . . .
H901 H 0.965640 0.184778 1.044241 0.057 Uiso 1 1 calc R . . . .
C902 C 1.0305(3) 0.1113(3) 1.0290(3) 0.0506(19) Uani 1 1 d . . . . .
H902 H 1.052285 0.110430 1.057751 0.061 Uiso 1 1 calc R . . . .
C903 C 1.0496(3) 0.0696(3) 0.9946(2) 0.0460(18) Uani 1 1 d . . . . .
H903 H 1.085410 0.039422 0.998686 0.055 Uiso 1 1 calc R . . . .
C904 C 1.0167(3) 0.0719(3) 0.9542(2) 0.0369(16) Uani 1 1 d . . . . .
H904 H 1.031091 0.042682 0.930255 0.044 Uiso 1 1 calc R . . . .
C905 C 1.0618(3) 0.0344(3) 0.8169(2) 0.0507(19) Uani 1 1 d . . . . .
H905 H 1.034837 0.002027 0.829373 0.061 Uiso 1 1 calc DR . . . .
C906 C 1.1322(4) 0.0232(3) 0.7929(3) 0.061(2) Uani 1 1 d . . . . .
H906 H 1.152566 -0.015469 0.788403 0.073 Uiso 1 1 calc R . . . .
C907 C 1.1725(4) 0.0688(4) 0.7755(3) 0.064(2) Uani 1 1 d . . . . .
H907 H 1.221608 0.062342 0.759038 0.076 Uiso 1 1 calc R . . . .
C908 C 1.1418(4) 0.1238(3) 0.7819(3) 0.055(2) Uani 1 1 d . . . . .
H908 H 1.168558 0.156281 0.770144 0.066 Uiso 1 1 calc R . . . .
C909 C 1.0700(4) 0.1305(3) 0.8063(3) 0.0502(19) Uani 1 1 d . . . . .
H909 H 1.048758 0.168910 0.810717 0.060 Uiso 1 1 calc R . . . .
C910 C 0.9278(6) 0.1092(4) 0.7359(3) 0.144(5) Uani 1 1 d . U . . .
H910 H 0.944536 0.071337 0.748259 0.173 Uiso 1 1 calc R . . . .
C911 C 0.9293(6) 0.1217(5) 0.6822(3) 0.161(6) Uani 1 1 d . U . . .
H911 H 0.948603 0.093240 0.658005 0.193 Uiso 1 1 calc R . . . .
C912 C 0.9030(4) 0.1754(4) 0.6636(3) 0.085(3) Uani 1 1 d . U . . .
H912 H 0.904164 0.185054 0.626537 0.101 Uiso 1 1 calc R . . . .
C913 C 0.8754(3) 0.2140(3) 0.6999(2) 0.0485(18) Uani 1 1 d . U . . .
H913 H 0.854610 0.251091 0.689168 0.058 Uiso 1 1 calc R . . . .
C914 C 0.8779(3) 0.1985(3) 0.7529(2) 0.0362(15) Uani 1 1 d . U . . .
H914 H 0.859466 0.226418 0.777749 0.043 Uiso 1 1 calc R . . . .
C915 C 0.4768(3) 0.1360(3) 0.8210(3) 0.0461(18) Uani 1 1 d . . . . .
H915 H 0.488948 0.170909 0.829796 0.055 Uiso 1 1 calc R . . . .
C916 C 0.4773(3) 0.0876(4) 0.8571(3) 0.060(2) Uani 1 1 d . . . . .
H916 H 0.489425 0.089256 0.889989 0.072 Uiso 1 1 calc R . . . .
C917 C 0.4603(4) 0.0370(4) 0.8456(3) 0.067(2) Uani 1 1 d . . . . .
H917 H 0.459883 0.003064 0.870370 0.080 Uiso 1 1 calc R . . . .
C918 C 0.4438(4) 0.0360(3) 0.7976(3) 0.065(2) Uani 1 1 d . . . . .
H918 H 0.431695 0.001426 0.788229 0.078 Uiso 1 1 calc R . . . .
C919 C 0.4453(3) 0.0868(3) 0.7633(3) 0.0544(19) Uani 1 1 d . . . . .
H919 H 0.434951 0.085825 0.729655 0.065 Uiso 1 1 calc R . . . .
C920 C 0.5099(5) 0.2957(3) 0.5882(3) 0.072(2) Uani 1 1 d . . . . .
H920 H 0.547600 0.286971 0.605336 0.087 Uiso 1 1 calc R . . . .
C921 C 0.5251(6) 0.3199(4) 0.5353(4) 0.097(3) Uani 1 1 d . . . . .
H921 H 0.571698 0.328478 0.516454 0.116 Uiso 1 1 calc R . . . .
C922 C 0.4703(7) 0.3311(4) 0.5110(4) 0.107(4) Uani 1 1 d . . . . .
H922 H 0.478911 0.347729 0.474555 0.129 Uiso 1 1 calc R . . . .
C923 C 0.4040(6) 0.3188(4) 0.5381(4) 0.104(4) Uani 1 1 d . . . . .
H923 H 0.365791 0.326300 0.521533 0.124 Uiso 1 1 calc R . . . .
C924 C 0.3946(5) 0.2950(4) 0.5910(3) 0.081(3) Uani 1 1 d . . . . .
H924 H 0.348304 0.285982 0.610186 0.097 Uiso 1 1 calc R . . . .
C925 C 0.6071(3) 0.2450(3) 0.7087(2) 0.0419(17) Uani 1 1 d . . . . .
H925 H 0.590164 0.277535 0.728378 0.050 Uiso 1 1 calc R . . . .
C926 C 0.6786(3) 0.2283(3) 0.6956(3) 0.056(2) Uani 1 1 d . . . . .
H926 H 0.710251 0.249060 0.706143 0.067 Uiso 1 1 calc R . . . .
C927 C 0.7035(3) 0.1818(3) 0.6675(3) 0.065(2) Uani 1 1 d . . . . .
H927 H 0.752700 0.170002 0.658009 0.078 Uiso 1 1 calc R . . . .
C928 C 0.6573(3) 0.1521(3) 0.6528(3) 0.058(2) Uani 1 1 d . . . . .
H928 H 0.673597 0.119445 0.633131 0.070 Uiso 1 1 calc R . . . .
C929 C 0.5861(3) 0.1711(3) 0.6675(3) 0.0493(19) Uani 1 1 d . . . . .
H929 H 0.553746 0.150342 0.657841 0.059 Uiso 1 1 calc R . . . .
C930 C 0.3044(3) 0.3701(3) 0.7692(3) 0.0487(18) Uani 1 1 d . . . . .
H930 H 0.339350 0.366101 0.788935 0.058 Uiso 1 1 calc R . . . .
C931 C 0.2546(4) 0.4176(3) 0.7759(3) 0.060(2) Uani 1 1 d . . . . .
H931 H 0.255903 0.445383 0.799084 0.072 Uiso 1 1 calc R . . . .
C932 C 0.2039(4) 0.4234(4) 0.7485(4) 0.084(3) Uani 1 1 d . . . . .
H932 H 0.169409 0.455841 0.751114 0.100 Uiso 1 1 calc R . . . .
C933 C 0.2044(4) 0.3811(5) 0.7173(4) 0.107(4) Uani 1 1 d . . . . .
H933 H 0.168503 0.383033 0.698702 0.128 Uiso 1 1 calc R . . . .
C934 C 0.2554(4) 0.3363(4) 0.7123(3) 0.077(3) Uani 1 1 d . . . . .
H934 H 0.254247 0.307891 0.689679 0.092 Uiso 1 1 calc R . . . .
B1 B 0.8974(4) -0.0044(3) 0.8767(3) 0.053(2) Uani 1 1 d D . . . .
B2 B 0.3384(4) 0.1754(4) 0.6946(4) 0.050(2) Uani 1 1 d D . . . .
Ce3 Ce 1.11274(2) 0.76408(2) 0.75617(2) 0.02614(9) Uani 1 1 d . . . . .
Ce4 Ce 0.63942(2) 0.89970(2) 0.62003(2) 0.02636(9) Uani 1 1 d D . . . .
O6 O 1.15652(16) 0.76006(16) 0.66851(14) 0.0278(9) Uani 1 1 d . . . . .
O7 O 1.05990(17) 0.68201(16) 0.76131(13) 0.0271(9) Uani 1 1 d . . . . .
O8 O 0.73104(17) 0.89370(16) 0.54889(14) 0.0302(9) Uani 1 1 d . . . . .
O9 O 0.63826(16) 0.80185(16) 0.63211(13) 0.0259(9) Uani 1 1 d . . . . .
N8 N 1.0506(2) 0.8618(2) 0.7066(2) 0.0399(13) Uani 1 1 d . . . . .
N9 N 0.9748(2) 0.7871(2) 0.81007(19) 0.0362(13) Uani 1 1 d . . . . .
N10 N 1.1152(2) 0.7463(2) 0.86617(18) 0.0356(13) Uani 1 1 d . . . . .
N11 N 1.2202(2) 0.6806(2) 0.75685(18) 0.0333(12) Uani 1 1 d . . . . .
N12 N 0.7497(3) 0.9256(3) 0.6595(2) 0.0531(16) Uani 1 1 d . U . . .
N13 N 0.6181(2) 0.8744(2) 0.72901(18) 0.0401(14) Uani 1 1 d . . . . .
N14 N 0.4943(2) 0.9286(2) 0.66930(19) 0.0368(13) Uani 1 1 d . . . . .
N15 N 0.5713(2) 0.8866(2) 0.54630(18) 0.0330(12) Uani 1 1 d . . . . .
C1A C 1.0448(2) 0.7045(2) 0.65288(19) 0.0218(13) Uani 1 1 d . . . . .
H1A H 1.043965 0.732300 0.679217 0.026 Uiso 1 1 calc R . . . .
C2A C 0.9780(2) 0.7229(2) 0.6333(2) 0.0222(13) Uani 1 1 d . . . . .
C3A C 0.9780(3) 0.7596(3) 0.5868(2) 0.0319(15) Uani 1 1 d . . . . .
H3A H 1.021276 0.773307 0.565640 0.038 Uiso 1 1 calc R . . . .
C4A C 0.9168(3) 0.7769(3) 0.5703(2) 0.0355(16) Uani 1 1 d . . . . .
H4A H 0.919120 0.801903 0.537847 0.043 Uiso 1 1 calc R . . . .
C5A C 0.8523(2) 0.7588(2) 0.5996(2) 0.0229(13) Uani 1 1 d . . . . .
C6A C 0.8518(3) 0.7248(3) 0.6470(2) 0.0323(15) Uani 1 1 d . . . . .
H6A H 0.808002 0.713236 0.669350 0.039 Uiso 1 1 calc R . . . .
C7A C 0.9133(3) 0.7067(3) 0.6636(2) 0.0344(16) Uani 1 1 d . . . . .
H7A H 0.910664 0.682497 0.696481 0.041 Uiso 1 1 calc R . . . .
C8A C 0.7834(2) 0.7790(2) 0.5827(2) 0.0225(13) Uani 1 1 d . . . . .
H8A H 0.759770 0.811436 0.604535 0.027 Uiso 1 1 calc R . . . .
C50 C 1.1135(2) 0.7116(2) 0.6101(2) 0.0229(13) Uani 1 1 d . . . . .
C51 C 1.1652(3) 0.7416(2) 0.6199(2) 0.0241(13) Uani 1 1 d . . . . .
C52 C 1.2260(3) 0.7538(3) 0.5769(2) 0.0326(15) Uani 1 1 d . . . . .
C53 C 1.2340(3) 0.7305(3) 0.5295(2) 0.0409(17) Uani 1 1 d . . . . .
H53 H 1.274915 0.737944 0.501321 0.049 Uiso 1 1 calc R . . . .
C54 C 1.1860(3) 0.6967(3) 0.5201(2) 0.0368(16) Uani 1 1 d . . . . .
C55 C 1.1252(3) 0.6894(2) 0.5614(2) 0.0298(14) Uani 1 1 d . . . . .
H55 H 1.090072 0.668240 0.555969 0.036 Uiso 1 1 calc R . . . .
C60 C 1.0426(2) 0.6447(2) 0.6856(2) 0.0228(13) Uani 1 1 d . . . . .
C61 C 1.0473(3) 0.6373(3) 0.7390(2) 0.0246(13) Uani 1 1 d . . . . .
C62 C 1.0360(3) 0.5816(3) 0.7686(2) 0.0269(14) Uani 1 1 d . . . . .
C63 C 1.0271(3) 0.5365(3) 0.7416(2) 0.0310(14) Uani 1 1 d . . . . .
H63 H 1.021886 0.499218 0.761078 0.037 Uiso 1 1 calc R . . . .
C64 C 1.0255(3) 0.5432(3) 0.6877(2) 0.0280(14) Uani 1 1 d . . . . .
C65 C 1.0327(3) 0.5983(3) 0.6607(2) 0.0290(14) Uani 1 1 d . . . . .
H65 H 1.030712 0.604706 0.624111 0.035 Uiso 1 1 calc R . . . .
C70 C 0.7322(2) 0.7320(2) 0.59710(19) 0.0224(13) Uani 1 1 d . . . . .
C71 C 0.6603(3) 0.7475(2) 0.62033(19) 0.0207(13) Uani 1 1 d . . . . .
C72 C 0.6135(3) 0.7023(3) 0.6311(2) 0.0275(14) Uani 1 1 d . . . . .
C73 C 0.6411(3) 0.6478(3) 0.6161(2) 0.0292(14) Uani 1 1 d . . . . .
H73 H 0.609622 0.618464 0.622428 0.035 Uiso 1 1 calc R . . . .
C74 C 0.7122(3) 0.6336(3) 0.5921(2) 0.0297(14) Uani 1 1 d . . . . .
C75 C 0.7566(3) 0.6769(3) 0.5841(2) 0.0296(14) Uani 1 1 d . . . . .
H75 H 0.805685 0.668233 0.568997 0.036 Uiso 1 1 calc R . . . .
C80 C 0.7948(2) 0.8035(2) 0.5247(2) 0.0223(13) Uani 1 1 d . . . . .
C81 C 0.7707(3) 0.8616(3) 0.5100(2) 0.0279(14) Uani 1 1 d . . . . .
C82 C 0.7876(3) 0.8853(3) 0.4551(2) 0.0310(14) Uani 1 1 d . . . . .
C83 C 0.8225(3) 0.8469(3) 0.4175(2) 0.0414(17) Uani 1 1 d . . . . .
H83 H 0.831964 0.861367 0.380455 0.050 Uiso 1 1 calc R . . . .
C84 C 0.8441(3) 0.7896(3) 0.4304(2) 0.0421(17) Uani 1 1 d D . . . .
C85 C 0.8299(3) 0.7693(3) 0.4847(2) 0.0330(15) Uani 1 1 d . . . . .
H85 H 0.845154 0.730184 0.494733 0.040 Uiso 1 1 calc R . . . .
C90A C 0.8754(7) 0.7447(6) 0.3895(4) 0.062(5) Uani 0.728 1 d D . P E 2
C91A C 0.8274(9) 0.6968(6) 0.3980(5) 0.100(6) Uani 0.728 1 d D . P E 2
H91A H 0.822159 0.677012 0.434511 0.150 Uiso 0.728 1 calc GR . P E 2
H91B H 0.848070 0.669020 0.371681 0.150 Uiso 0.728 1 calc GR . P E 2
H91C H 0.780982 0.713428 0.393358 0.150 Uiso 0.728 1 calc GR . P E 2
C92A C 0.8806(11) 0.7711(7) 0.3315(4) 0.112(8) Uani 0.658 1 d D . P E 2
H92A H 0.835123 0.792026 0.328877 0.168 Uiso 0.658 1 calc GR . P E 2
H92B H 0.892661 0.740205 0.307658 0.168 Uiso 0.658 1 calc GR . P E 2
H92C H 0.917380 0.798097 0.320705 0.168 Uiso 0.658 1 calc GR . P E 2
C93A C 0.9483(9) 0.7199(8) 0.3973(7) 0.107(8) Uani 0.728 1 d D . P E 2
H93A H 0.978104 0.751634 0.392998 0.161 Uiso 0.728 1 calc GR . P E 2
H93B H 0.970408 0.693020 0.370397 0.161 Uiso 0.728 1 calc GR . P E 2
H93C H 0.942831 0.699263 0.433501 0.161 Uiso 0.728 1 calc GR . P E 2
C520 C 1.2804(3) 0.7923(3) 0.5845(3) 0.0464(18) Uani 1 1 d . . . . .
C521 C 1.3134(3) 0.7640(3) 0.6302(3) 0.074(3) Uani 1 1 d . . . . .
H52A H 1.346773 0.789089 0.635314 0.112 Uiso 1 1 calc GR . . . .
H52B H 1.338404 0.726339 0.620912 0.112 Uiso 1 1 calc GR . . . .
H52C H 1.276056 0.758346 0.663531 0.112 Uiso 1 1 calc GR . . . .
C522 C 1.2441(3) 0.8534(3) 0.5965(3) 0.0538(19) Uani 1 1 d . . . . .
H52D H 1.227630 0.872272 0.565277 0.081 Uiso 1 1 calc GR . . . .
H52E H 1.278023 0.876629 0.603618 0.081 Uiso 1 1 calc GR . . . .
H52F H 1.203794 0.849911 0.628024 0.081 Uiso 1 1 calc GR . . . .
C523 C 1.3412(3) 0.8017(3) 0.5332(3) 0.083(3) Uani 1 1 d . . . . .
H52G H 1.363381 0.764036 0.521774 0.124 Uiso 1 1 calc GR . . . .
H52H H 1.376414 0.823103 0.540897 0.124 Uiso 1 1 calc GR . . . .
H52I H 1.322222 0.823946 0.504415 0.124 Uiso 1 1 calc GR . . . .
C540 C 1.1973(3) 0.6702(3) 0.4668(2) 0.0468(18) Uani 1 1 d . . . . .
C541 C 1.1598(5) 0.7092(4) 0.4310(3) 0.104(3) Uani 1 1 d . U . . .
H54A H 1.109304 0.714241 0.449000 0.157 Uiso 1 1 calc GR . . . .
H54B H 1.166254 0.692071 0.397371 0.157 Uiso 1 1 calc GR . . . .
H54C H 1.179084 0.746967 0.423149 0.157 Uiso 1 1 calc GR . . . .
C542 C 1.1709(6) 0.6119(4) 0.4762(3) 0.118(4) Uani 1 1 d . U . . .
H54D H 1.189114 0.588282 0.504769 0.178 Uiso 1 1 calc GR . . . .
H54E H 1.187056 0.592999 0.442982 0.178 Uiso 1 1 calc GR . . . .
H54F H 1.119117 0.615921 0.487150 0.178 Uiso 1 1 calc GR . . . .
C543 C 1.2754(4) 0.6612(5) 0.4389(3) 0.140(5) Uani 1 1 d . U . . .
H54G H 1.282126 0.635908 0.410442 0.210 Uiso 1 1 calc GR . . . .
H54H H 1.301546 0.643247 0.465223 0.210 Uiso 1 1 calc GR . . . .
H54I H 1.292963 0.698761 0.423145 0.210 Uiso 1 1 calc GR . . . .
C620 C 1.0313(3) 0.5720(3) 0.8293(2) 0.0373(16) Uani 1 1 d . . . . .
C621 C 1.1004(3) 0.5826(3) 0.8409(2) 0.0396(16) Uani 1 1 d . . . . .
H62A H 1.138167 0.554030 0.824801 0.059 Uiso 1 1 calc GR . . . .
H62B H 1.094743 0.578966 0.879910 0.059 Uiso 1 1 calc GR . . . .
H62C H 1.112749 0.621735 0.825375 0.059 Uiso 1 1 calc GR . . . .
C622 C 1.0165(4) 0.5098(3) 0.8537(2) 0.0542(19) Uani 1 1 d . . . . .
H62D H 0.972618 0.500690 0.846846 0.081 Uiso 1 1 calc GR . . . .
H62E H 1.011558 0.506331 0.892574 0.081 Uiso 1 1 calc GR . . . .
H62F H 1.055730 0.482652 0.837069 0.081 Uiso 1 1 calc GR . . . .
C623 C 0.9693(3) 0.6125(3) 0.8583(2) 0.0442(17) Uani 1 1 d . . . . .
H62G H 0.976076 0.652733 0.843113 0.066 Uiso 1 1 calc GR . . . .
H62H H 0.967498 0.608548 0.896828 0.066 Uiso 1 1 calc GR . . . .
H62I H 0.924906 0.602075 0.853577 0.066 Uiso 1 1 calc GR . . . .
C640 C 1.0163(3) 0.4928(3) 0.6589(2) 0.0404(16) Uani 1 1 d . . . . .
C641 C 1.0823(4) 0.4804(4) 0.6147(4) 0.114(4) Uani 1 1 d . . . . .
H64A H 1.085055 0.511405 0.584953 0.171 Uiso 1 1 calc GR . . . .
H64B H 1.080520 0.443287 0.601711 0.171 Uiso 1 1 calc GR . . . .
H64C H 1.123981 0.478409 0.628948 0.171 Uiso 1 1 calc GR . . . .
C642 C 1.0070(4) 0.4357(3) 0.6960(3) 0.078(3) Uani 1 1 d . . . . .
H64D H 1.004084 0.404595 0.675011 0.116 Uiso 1 1 calc GR . . . .
H64E H 0.963494 0.440022 0.724747 0.116 Uiso 1 1 calc GR . . . .
H64F H 1.047513 0.425994 0.711787 0.116 Uiso 1 1 calc GR . . . .
C643 C 0.9533(5) 0.5064(4) 0.6371(4) 0.132(5) Uani 1 1 d . . . . .
H64G H 0.955322 0.544756 0.616374 0.199 Uiso 1 1 calc GR . . . .
H64H H 0.910560 0.506477 0.666943 0.199 Uiso 1 1 calc GR . . . .
H64I H 0.952348 0.477167 0.613697 0.199 Uiso 1 1 calc GR . . . .
C720 C 0.5341(3) 0.7147(3) 0.6586(2) 0.0339(15) Uani 1 1 d . . . . .
C721 C 0.5263(3) 0.7319(3) 0.7151(2) 0.0406(17) Uani 1 1 d . . . . .
H72A H 0.542091 0.698538 0.737724 0.061 Uiso 1 1 calc GR . . . .
H72B H 0.476671 0.744340 0.731090 0.061 Uiso 1 1 calc GR . . . .
H72C H 0.555287 0.763806 0.712576 0.061 Uiso 1 1 calc GR . . . .
C722 C 0.5000(3) 0.7627(3) 0.6258(3) 0.0484(19) Uani 1 1 d . . . . .
H72D H 0.524334 0.797788 0.621345 0.073 Uiso 1 1 calc GR . . . .
H72E H 0.450145 0.770716 0.644391 0.073 Uiso 1 1 calc GR . . . .
H72F H 0.503498 0.750636 0.590292 0.073 Uiso 1 1 calc GR . . . .
C723 C 0.4932(3) 0.6614(3) 0.6662(3) 0.0469(18) Uani 1 1 d . . . . .
H72G H 0.443884 0.670870 0.685509 0.070 Uiso 1 1 calc GR . . . .
H72H H 0.514596 0.629465 0.686956 0.070 Uiso 1 1 calc GR . . . .
H72I H 0.494755 0.649891 0.630844 0.070 Uiso 1 1 calc GR . . . .
C740 C 0.7397(3) 0.5722(3) 0.5758(3) 0.0419(17) Uani 1 1 d . . . . .
C741 C 0.7250(8) 0.5275(5) 0.6294(5) 0.062(5) Uani 0.562(13) 1 d . . P F 2
H74A H 0.735516 0.487701 0.619560 0.093 Uiso 0.562(13) 1 calc GR . P F 2
H74B H 0.675324 0.533446 0.649193 0.093 Uiso 0.562(13) 1 calc GR . P F 2
H74C H 0.755315 0.533910 0.652157 0.093 Uiso 0.562(13) 1 calc GR . P F 2
C742 C 0.6995(9) 0.5559(7) 0.5409(7) 0.076(6) Uani 0.562(13) 1 d . . P F 2
H74D H 0.715448 0.516006 0.532523 0.114 Uiso 0.562(13) 1 calc GR . P F 2
H74E H 0.707098 0.582151 0.507477 0.114 Uiso 0.562(13) 1 calc GR . P F 2
H74F H 0.649077 0.558512 0.559393 0.114 Uiso 0.562(13) 1 calc GR . P F 2
C743 C 0.8185(6) 0.5650(6) 0.5527(6) 0.063(5) Uani 0.562(13) 1 d . . P F 2
H74G H 0.842398 0.572206 0.579619 0.095 Uiso 0.562(13) 1 calc GR . P F 2
H74H H 0.831622 0.592713 0.520597 0.095 Uiso 0.562(13) 1 calc GR . P F 2
H74I H 0.832879 0.525442 0.542948 0.095 Uiso 0.562(13) 1 calc GR . P F 2
C744 C 0.6825(9) 0.5322(8) 0.5838(9) 0.065(7) Uani 0.438(13) 1 d . . P F 1
H74J H 0.663636 0.521158 0.622410 0.098 Uiso 0.438(13) 1 calc GR . P F 1
H74K H 0.702258 0.497388 0.565784 0.098 Uiso 0.438(13) 1 calc GR . P F 1
H74L H 0.644359 0.552124 0.568457 0.098 Uiso 0.438(13) 1 calc GR . P F 1
C745 C 0.7760(9) 0.5790(7) 0.5120(7) 0.063(7) Uani 0.438(13) 1 d . . P F 1
H74M H 0.818836 0.599122 0.504846 0.094 Uiso 0.438(13) 1 calc GR . P F 1
H74N H 0.742830 0.601500 0.492994 0.094 Uiso 0.438(13) 1 calc GR . P F 1
H74O H 0.788495 0.540542 0.499219 0.094 Uiso 0.438(13) 1 calc GR . P F 1
H1B H 0.8920(18) 0.0174(10) 0.8350(8) 0.094 Uiso 1 1 d DR . . . .
H1C H 0.9517(7) 0.0094(10) 0.8830(10) 0.094 Uiso 1 1 d DR . . . .
H2A H 0.3998(10) 0.166(2) 0.675(2) 0.094 Uiso 1 1 d DR . . . .
H2B H 0.322(3) 0.2253(8) 0.684(2) 0.094 Uiso 1 1 d DR . . . .
H2C H 0.326(3) 0.172(2) 0.7423(7) 0.094 Uiso 1 1 d DR . . . .
H1D H 0.8542(7) 0.0055(9) 0.9114(9) 0.094 Uiso 1 1 d DR . . . .
H1E H 0.9106(15) -0.0547(9) 0.8729(12) 0.094 Uiso 1 1 d DR . . . .
H2D H 0.311(3) 0.145(2) 0.674(2) 0.094 Uiso 1 1 d DR . . . .
H3B H 1.1321(12) 0.853(2) 0.795(2) 0.094 Uiso 1 1 d DR . . . .
H3C H 1.220(2) 0.8044(9) 0.7693(18) 0.094 Uiso 1 1 d DR . . . .
H4B H 0.6798(12) 1.0024(16) 0.588(2) 0.094 Uiso 1 1 d DR . . . .
H4C H 0.593(3) 0.9987(15) 0.580(2) 0.094 Uiso 1 1 d DR . . . .
H4D H 0.610(3) 1.0021(16) 0.6506(8) 0.094 Uiso 1 1 d DR . . . .
H3D H 1.188(3) 0.8710(19) 0.7247(11) 0.094 Uiso 1 1 d DR . . . .
H3E H 1.223(2) 0.8831(16) 0.7860(17) 0.094 Uiso 1 1 d DR . . . .
H4E H 0.604(3) 1.0720(9) 0.598(3) 0.094 Uiso 1 1 d DR . . . .
C746 C 0.7939(10) 0.5451(7) 0.6027(9) 0.067(7) Uani 0.438(13) 1 d . . P F 1
H74P H 0.772314 0.536323 0.641262 0.101 Uiso 0.438(13) 1 calc GR . P F 1
H74Q H 0.830324 0.571726 0.597780 0.101 Uiso 0.438(13) 1 calc GR . P F 1
H74R H 0.815371 0.509194 0.587146 0.101 Uiso 0.438(13) 1 calc GR . P F 1
C820 C 0.7714(3) 0.9490(3) 0.4375(2) 0.0443(17) Uani 1 1 d . . . . .
C821 C 0.8082(3) 0.9847(3) 0.4660(3) 0.056(2) Uani 1 1 d . . . . .
H82A H 0.787401 0.979284 0.504945 0.084 Uiso 1 1 calc GR . . . .
H82B H 0.801715 1.025892 0.452905 0.084 Uiso 1 1 calc GR . . . .
H82C H 0.858735 0.971804 0.458270 0.084 Uiso 1 1 calc GR . . . .
C822 C 0.6918(3) 0.9685(3) 0.4512(3) 0.055(2) Uani 1 1 d . . . . .
H82D H 0.668224 0.946794 0.432263 0.082 Uiso 1 1 calc GR . . . .
H82E H 0.684465 1.010061 0.439866 0.082 Uiso 1 1 calc GR . . . .
H82F H 0.671845 0.961110 0.490106 0.082 Uiso 1 1 calc GR . . . .
C823 C 0.7996(3) 0.9647(3) 0.3764(2) 0.059(2) Uani 1 1 d . . . . .
H82G H 0.850275 0.952525 0.365690 0.089 Uiso 1 1 calc GR . . . .
H82H H 0.791713 1.006739 0.367736 0.089 Uiso 1 1 calc GR . . . .
H82I H 0.774610 0.944901 0.357061 0.089 Uiso 1 1 calc GR . . . .
C840 C 0.8906(15) 0.7542(11) 0.3849(10) 0.064(12) Uani 0.272 1 d D U P E 1
C841 C 0.8400(15) 0.7228(15) 0.3672(12) 0.077(11) Uani 0.272 1 d D U P E 1
H84A H 0.833496 0.685431 0.389172 0.116 Uiso 0.272 1 calc GR . P E 1
H84B H 0.859159 0.716409 0.329226 0.116 Uiso 0.272 1 calc GR . P E 1
H84C H 0.794383 0.746262 0.371595 0.116 Uiso 0.272 1 calc GR . P E 1
C842 C 0.945(2) 0.7120(18) 0.4064(18) 0.079(14) Uani 0.272 1 d D U P E 1
H84D H 0.975330 0.733658 0.419275 0.119 Uiso 0.272 1 calc GR . P E 1
H84E H 0.973523 0.689576 0.377590 0.119 Uiso 0.272 1 calc GR . P E 1
H84F H 0.920148 0.685535 0.436258 0.119 Uiso 0.272 1 calc GR . P E 1
C843 C 0.9244(16) 0.7921(14) 0.3343(9) 0.097(11) Uani 0.342 1 d D U P E 1
H84G H 0.888063 0.809677 0.316051 0.145 Uiso 0.342 1 calc GR . P E 1
H84H H 0.960274 0.768393 0.310159 0.145 Uiso 0.342 1 calc GR . P E 1
H84I H 0.946713 0.822786 0.344220 0.145 Uiso 0.342 1 calc GR . P E 1
C939 C 1.0356(4) 0.9103(3) 0.7295(3) 0.064(2) Uani 1 1 d . . . . .
H939 H 1.032275 0.908337 0.766973 0.077 Uiso 1 1 calc R . . . .
C940 C 1.0246(4) 0.9634(4) 0.7021(4) 0.085(3) Uani 1 1 d . . . . .
H940 H 1.015402 0.997514 0.720044 0.102 Uiso 1 1 calc R . . . .
C941 C 1.0271(4) 0.9668(4) 0.6493(4) 0.079(3) Uani 1 1 d . . . . .
H941 H 1.018529 1.003136 0.629677 0.095 Uiso 1 1 calc R . . . .
C942 C 1.0419(4) 0.9180(4) 0.6247(3) 0.068(2) Uani 1 1 d . . . . .
H942 H 1.044229 0.919289 0.587484 0.082 Uiso 1 1 calc R . . . .
C943 C 1.0536(3) 0.8664(3) 0.6546(3) 0.0482(18) Uani 1 1 d . . . . .
H943 H 1.064411 0.832045 0.637032 0.058 Uiso 1 1 calc R . . . .
C944 C 0.9275(3) 0.7694(3) 0.7892(3) 0.065(2) Uani 1 1 d . . . . .
H944 H 0.944172 0.746112 0.760235 0.078 Uiso 1 1 calc R . . . .
C945 C 0.8561(4) 0.7826(4) 0.8070(3) 0.078(3) Uani 1 1 d . . . . .
H945 H 0.824434 0.769182 0.790416 0.094 Uiso 1 1 calc R . . . .
C946 C 0.8316(4) 0.8149(4) 0.8485(4) 0.087(3) Uani 1 1 d . . . . .
H946 H 0.782390 0.824765 0.862164 0.104 Uiso 1 1 calc R . . . .
C947 C 0.8797(4) 0.8329(4) 0.8700(4) 0.101(4) Uani 1 1 d . . . . .
H947 H 0.864153 0.856117 0.899113 0.121 Uiso 1 1 calc R . . . .
C948 C 0.9501(3) 0.8181(3) 0.8504(3) 0.064(2) Uani 1 1 d . . . . .
H948 H 0.982471 0.830772 0.866852 0.076 Uiso 1 1 calc R . . . .
C949 C 1.0736(3) 0.7087(3) 0.8995(2) 0.0433(17) Uani 1 1 d . . . . .
H949 H 1.037912 0.695110 0.887063 0.052 Uiso 1 1 calc R . . . .
C950 C 1.0795(4) 0.6886(3) 0.9507(3) 0.057(2) Uani 1 1 d . . . . .
H950 H 1.049102 0.661523 0.972834 0.068 Uiso 1 1 calc R . . . .
C951 C 1.1305(4) 0.7089(3) 0.9690(3) 0.0497(19) Uani 1 1 d . . . . .
H951 H 1.136049 0.695553 1.004084 0.060 Uiso 1 1 calc R . . . .
C952 C 1.1729(3) 0.7479(3) 0.9368(3) 0.052(2) Uani 1 1 d . . . . .
H952 H 1.208027 0.762732 0.948888 0.062 Uiso 1 1 calc R . . . .
C953 C 1.1635(3) 0.7655(3) 0.8861(2) 0.0446(18) Uani 1 1 d . . . . .
H953 H 1.193151 0.792896 0.863629 0.054 Uiso 1 1 calc R . . . .
C954 C 1.2618(3) 0.6739(3) 0.7901(3) 0.054(2) Uani 1 1 d . . . . .
H954 H 1.259546 0.703957 0.811977 0.065 Uiso 1 1 calc R . . . .
C955 C 1.3084(4) 0.6254(3) 0.7947(3) 0.073(3) Uani 1 1 d . . . . .
H955 H 1.336067 0.622079 0.820065 0.088 Uiso 1 1 calc R . . . .
C956 C 1.3146(3) 0.5823(3) 0.7630(3) 0.058(2) Uani 1 1 d . . . . .
H956 H 1.346660 0.548730 0.765369 0.070 Uiso 1 1 calc R . . . .
C957 C 1.2730(3) 0.5891(3) 0.7272(3) 0.0500(19) Uani 1 1 d . . . . .
H957 H 1.275929 0.560320 0.703924 0.060 Uiso 1 1 calc R . . . .
C958 C 1.2269(3) 0.6382(3) 0.7258(2) 0.0419(17) Uani 1 1 d . . . . .
H958 H 1.198127 0.642164 0.701160 0.050 Uiso 1 1 calc R . . . .
C959 C 0.8079(4) 0.8952(4) 0.6520(5) 0.141(5) Uani 1 1 d . U . . .
H959 H 0.817926 0.870233 0.624362 0.170 Uiso 1 1 calc R . . . .
C960 C 0.8584(6) 0.8945(6) 0.6796(7) 0.161(6) Uani 1 1 d . U . . .
H960 H 0.900541 0.869176 0.671724 0.193 Uiso 1 1 calc R . . . .
C961 C 0.8473(8) 0.9295(9) 0.7170(6) 0.179(7) Uani 1 1 d . U . . .
H961 H 0.879199 0.927202 0.739110 0.215 Uiso 1 1 calc R . . . .
C962 C 0.7893(6) 0.9696(8) 0.7240(5) 0.195(7) Uani 1 1 d . U . . .
H962 H 0.782729 0.999251 0.747090 0.234 Uiso 1 1 calc R . . . .
C963 C 0.7422(4) 0.9639(5) 0.6957(4) 0.116(4) Uani 1 1 d . U . . .
H963 H 0.699842 0.989180 0.701978 0.140 Uiso 1 1 calc R . . . .
C964 C 0.6510(3) 0.8266(3) 0.7480(2) 0.0489(19) Uani 1 1 d . . . . .
H964 H 0.671037 0.797764 0.724338 0.059 Uiso 1 1 calc R . . . .
C965 C 0.6580(3) 0.8163(3) 0.7998(3) 0.0511(19) Uani 1 1 d . . . . .
H965 H 0.682218 0.781304 0.811639 0.061 Uiso 1 1 calc R . . . .
C966 C 0.6292(3) 0.8578(4) 0.8341(3) 0.057(2) Uani 1 1 d . . . . .
H966 H 0.633415 0.852109 0.870162 0.068 Uiso 1 1 calc R . . . .
C967 C 0.5943(4) 0.9076(4) 0.8156(2) 0.058(2) Uani 1 1 d . . . . .
H967 H 0.573666 0.936987 0.838607 0.070 Uiso 1 1 calc R . . . .
C968 C 0.5898(3) 0.9139(3) 0.7632(2) 0.0501(19) Uani 1 1 d . . . . .
H968 H 0.565325 0.948285 0.750504 0.060 Uiso 1 1 calc R . . . .
C969 C 0.4578(3) 0.9796(3) 0.6608(2) 0.0424(17) Uani 1 1 d . . . . .
H969 H 0.483360 1.011229 0.641969 0.051 Uiso 1 1 calc R . . . .
C970 C 0.3861(4) 0.9888(3) 0.6777(3) 0.054(2) Uani 1 1 d . . . . .
H970 H 0.362824 1.025946 0.670403 0.065 Uiso 1 1 calc R . . . .
C971 C 0.3477(3) 0.9443(4) 0.7051(3) 0.061(2) Uani 1 1 d . . . . .
H971 H 0.297577 0.949631 0.716890 0.073 Uiso 1 1 calc R . . . .
C972 C 0.3841(4) 0.8915(3) 0.7152(3) 0.068(2) Uani 1 1 d . . . . .
H972 H 0.359658 0.859510 0.734452 0.082 Uiso 1 1 calc R . . . .
C973 C 0.4565(3) 0.8860(3) 0.6967(3) 0.056(2) Uani 1 1 d . . . . .
H973 H 0.481106 0.849452 0.704072 0.067 Uiso 1 1 calc R . . . .
C974 C 0.5150(3) 0.9186(3) 0.5356(2) 0.0452(17) Uani 1 1 d . . . . .
H974 H 0.490607 0.946039 0.559647 0.054 Uiso 1 1 calc R . . . .
C975 C 0.4904(4) 0.9140(3) 0.4916(3) 0.057(2) Uani 1 1 d . . . . .
H975 H 0.450223 0.937955 0.485324 0.068 Uiso 1 1 calc R . . . .
C976 C 0.5248(4) 0.8743(4) 0.4571(3) 0.067(2) Uani 1 1 d . . . . .
H976 H 0.508168 0.869819 0.426745 0.081 Uiso 1 1 calc R . . . .
C977 C 0.5835(4) 0.8410(3) 0.4666(3) 0.064(2) Uani 1 1 d . . . . .
H977 H 0.609486 0.814203 0.442435 0.077 Uiso 1 1 calc R . . . .
C978 C 0.6035(3) 0.8475(3) 0.5123(2) 0.0447(17) Uani 1 1 d . . . . .
H978 H 0.642401 0.822869 0.520071 0.054 Uiso 1 1 calc R . . . .
B3 B 1.1917(4) 0.8526(3) 0.7689(3) 0.042(2) Uani 1 1 d D . . . .
B4 B 0.6215(4) 1.0219(3) 0.6050(3) 0.0340(18) Uani 1 1 d D . . . .
N16 N 0.5252(4) 0.8548(4) 0.9865(3) 0.104(3) Uani 1 1 d . U . . .
C979 C 0.4979(6) 0.9063(6) 0.9591(4) 0.120(4) Uani 1 1 d . U . . .
H979 H 0.455417 0.905173 0.948630 0.144 Uiso 1 1 calc R . . . .
C980 C 0.5275(9) 0.9538(6) 0.9478(5) 0.162(6) Uani 1 1 d . U . . .
H980 H 0.508758 0.986542 0.928346 0.194 Uiso 1 1 calc R . . . .
C981 C 0.5805(9) 0.9554(6) 0.9631(5) 0.174(6) Uani 1 1 d . U . . .
H981 H 0.599523 0.991817 0.956721 0.209 Uiso 1 1 calc R . . . .
C982 C 0.6172(7) 0.9091(6) 0.9892(4) 0.133(4) Uani 1 1 d . U . . .
H982 H 0.660081 0.913135 0.997987 0.160 Uiso 1 1 calc R . . . .
C983 C 0.5871(5) 0.8600(4) 1.0003(3) 0.081(3) Uani 1 1 d . U . . .
H983 H 0.608503 0.827434 1.018244 0.097 Uiso 1 1 calc R . . . .
N17 N 1.0365(4) 0.8821(4) 0.4717(3) 0.200(5) Uani 1 1 d . U . . .
C984 C 1.0382(3) 0.9377(4) 0.4447(3) 0.121(4) Uani 1 1 d G U . . .
H984 H 0.996225 0.958199 0.437874 0.145 Uiso 1 1 calc R . . . .
C985 C 1.1015(5) 0.9634(3) 0.4277(3) 0.175(6) Uani 1 1 d G U . . .
H985 H 1.102734 1.001342 0.409276 0.210 Uiso 1 1 calc R . . . .
C986 C 1.1630(3) 0.9334(4) 0.4378(4) 0.172(6) Uani 1 1 d G U . . .
H986 H 1.206236 0.950905 0.426151 0.206 Uiso 1 1 calc R . . . .
C987 C 1.1612(5) 0.8778(4) 0.4648(3) 0.195(6) Uani 1 1 d G U . . .
H987 H 1.203231 0.857326 0.471623 0.234 Uiso 1 1 calc R . . . .
C988 C 1.0979(6) 0.8522(3) 0.4818(3) 0.234(9) Uani 1 1 d G U . . .
H988 H 1.096722 0.814183 0.500221 0.281 Uiso 1 1 calc R . . . .
N18 N 1.2542(7) 0.5556(7) 0.6005(4) 0.161(5) Uani 1 1 d . . . . .
C989 C 1.2954(10) 0.6015(6) 0.5872(5) 0.123(5) Uani 1 1 d . . . . .
H989 H 1.275518 0.637333 0.600650 0.148 Uiso 1 1 calc R . . . .
C990 C 1.3582(8) 0.5987(5) 0.5581(5) 0.106(4) Uani 1 1 d . . . . .
H990 H 1.381503 0.633185 0.550272 0.127 Uiso 1 1 calc R . . . .
C991 C 1.3929(7) 0.5533(8) 0.5382(5) 0.123(5) Uani 1 1 d . . . . .
H991 H 1.440743 0.552797 0.517820 0.147 Uiso 1 1 calc R . . . .
C992 C 1.3560(9) 0.5059(7) 0.5487(5) 0.115(5) Uani 1 1 d . . . . .
H992 H 1.379132 0.471776 0.533322 0.138 Uiso 1 1 calc R . . . .
C993 C 1.2893(9) 0.5035(5) 0.5791(5) 0.111(4) Uani 1 1 d . . . . .
H993 H 1.266576 0.468733 0.585969 0.134 Uiso 1 1 calc R . . . .
N19 N 0.7778(3) 0.3481(3) 0.7115(3) 0.078(2) Uani 1 1 d . . . . .
C994 C 0.7175(4) 0.3800(4) 0.7109(3) 0.069(2) Uani 1 1 d . . . . .
H994 H 0.690098 0.370185 0.688852 0.083 Uiso 1 1 calc R . . . .
C995 C 0.6924(4) 0.4254(4) 0.7396(3) 0.070(2) Uani 1 1 d . . . . .
H995 H 0.647960 0.446114 0.738759 0.084 Uiso 1 1 calc R . . . .
C996 C 0.7314(5) 0.4403(4) 0.7689(4) 0.095(3) Uani 1 1 d . . . . .
H996 H 0.715141 0.472167 0.789586 0.114 Uiso 1 1 calc R . . . .
C997 C 0.7946(5) 0.4104(5) 0.7696(3) 0.088(3) Uani 1 1 d . . . . .
H997 H 0.822901 0.420279 0.790988 0.106 Uiso 1 1 calc R . . . .
C998 C 0.8162(4) 0.3657(4) 0.7388(4) 0.083(3) Uani 1 1 d . . . . .
H998 H 0.861977 0.346370 0.737050 0.099 Uiso 1 1 calc R . . . .
N20 N 0.7165(4) 0.6226(4) 0.7392(3) 0.115(3) Uani 1 1 d . U . . .
C890 C 0.6940(5) 0.6545(5) 0.7779(4) 0.127(5) Uani 1 1 d . U . . .
H890 H 0.645874 0.669864 0.786149 0.152 Uiso 1 1 calc R . . . .
C891 C 0.7337(5) 0.6663(6) 0.8057(5) 0.206(8) Uani 1 1 d . U . . .
H891 H 0.720595 0.697717 0.827185 0.247 Uiso 1 1 calc R . . . .
C892 C 0.7924(5) 0.6343(6) 0.8039(4) 0.170(6) Uani 1 1 d . U . . .
H892 H 0.816988 0.638377 0.829988 0.204 Uiso 1 1 calc R . . . .
C893 C 0.8201(4) 0.5980(4) 0.7704(3) 0.077(2) Uani 1 1 d . U . . .
H893 H 0.864171 0.575987 0.769829 0.092 Uiso 1 1 calc R . . . .
C894 C 0.7830(5) 0.5937(5) 0.7369(4) 0.131(5) Uani 1 1 d . U . . .
H894 H 0.802462 0.569286 0.709014 0.157 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.244(3) . ?
Ce1 O2 2.273(3) . ?
Ce1 N1 2.656(4) . ?
Ce1 N2 2.817(5) . ?
Ce1 N3 2.703(5) . ?
Ce1 N21A 2.670(7) . ?
Ce1 N21 2.718(5) . ?
Ce1 B1 2.788(7) . ?
Ce2 O3 2.266(4) . ?
Ce2 O4 2.210(3) . ?
Ce2 N0AA 2.813(5) . ?
Ce2 N4 2.812(5) . ?
Ce2 N6 2.723(5) . ?
Ce2 N7 2.734(5) . ?
Ce2 B2 2.801(8) . ?
Ce2 H2A 2.60(4) . ?
Ce2 H2B 2.60(4) . ?
Ce2 H2C 2.61(4) . ?
O1 C15 1.334(6) . ?
O2 C21 1.336(6) . ?
O3 C31 1.341(6) . ?
O4 C41 1.334(6) . ?
N0AA C920 1.348(8) . ?
N0AA C924 1.314(9) . ?
N1 C900 1.335(7) . ?
N1 C904 1.340(7) . ?
N2 C905 1.338(8) . ?
N2 C909 1.349(8) . ?
N3 C910 1.315(8) . ?
N3 C914 1.317(7) . ?
N4 C915 1.330(7) . ?
N4 C919 1.328(8) . ?
N6 C925 1.341(7) . ?
N6 C929 1.332(7) . ?
N7 C930 1.330(7) . ?
N7 C934 1.317(7) . ?
N21A C850 1.3900 . ?
N21A C854 1.3900 . ?
C850 H850 0.9500 . ?
C850 C851 1.3900 . ?
C851 H851 0.9500 . ?
C851 C852 1.3900 . ?
C852 H852 0.9500 . ?
C852 C853 1.3900 . ?
C853 H853 0.9500 . ?
C853 C854 1.3900 . ?
C854 H854 0.9500 . ?
C1 H1 1.0000 . ?
C1 C2 1.531(7) . ?
C1 C14 1.534(7) . ?
C1 C20 1.515(7) . ?
C2 C3 1.383(7) . ?
C2 C7 1.377(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(7) . ?
C5 C6 1.372(7) . ?
C5 C8 1.526(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(7) . ?
C7 H7 0.9500 . ?
C8 H8 1.0000 . ?
C8 C30 1.528(7) . ?
C8 C40 1.526(6) . ?
C14 C15 1.399(7) . ?
C14 C19 1.392(7) . ?
C15 C16 1.421(7) . ?
C16 C17 1.391(7) . ?
C16 C120 1.536(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(8) . ?
C18 C19 1.385(7) . ?
C18 C140 1.523(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.405(6) . ?
C20 C25 1.389(7) . ?
C21 C22 1.418(7) . ?
C22 C23 1.394(7) . ?
C22 C220 1.538(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(7) . ?
C24 C25 1.394(7) . ?
C24 C240 1.518(7) . ?
C25 H25 0.9500 . ?
C30 C31 1.401(7) . ?
C30 C35 1.395(7) . ?
C31 C32 1.428(7) . ?
C32 C33 1.386(7) . ?
C32 C320 1.538(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(7) . ?
C34 C35 1.369(7) . ?
C34 C340 1.532(8) . ?
C35 H35 0.9500 . ?
C40 C41 1.395(7) . ?
C40 C45 1.392(7) . ?
C41 C42 1.425(7) . ?
C42 C43 1.403(7) . ?
C42 C420 1.532(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(8) . ?
C44 C45 1.383(7) . ?
C44 C440 1.533(7) . ?
C45 H45 0.9500 . ?
C85A H85A 0.9500 . ?
C85A C86A 1.3900 . ?
C85A N21 1.3900 . ?
C86A H86A 0.9500 . ?
C86A C87A 1.3900 . ?
C87A H87A 0.9500 . ?
C87A C88A 1.3900 . ?
C88A H88A 0.9500 . ?
C88A C89A 1.3900 . ?
C89A H89A 0.9500 . ?
C89A N21 1.3900 . ?
C120 C121 1.546(7) . ?
C120 C122 1.533(7) . ?
C120 C123 1.528(8) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C140 C141 1.500(8) . ?
C140 C142 1.515(9) . ?
C140 C143 1.518(10) . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
C220 C221 1.522(7) . ?
C220 C222 1.549(7) . ?
C220 C223 1.525(7) . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
C223 H22I 0.9800 . ?
C240 C241 1.493(9) . ?
C240 C242 1.527(9) . ?
C240 C243 1.485(9) . ?
C241 H24A 0.9800 . ?
C241 H24B 0.9800 . ?
C241 H24C 0.9800 . ?
C242 H24D 0.9800 . ?
C242 H24E 0.9800 . ?
C242 H24F 0.9800 . ?
C243 H24G 0.9800 . ?
C243 H24H 0.9800 . ?
C243 H24I 0.9800 . ?
C320 C321 1.532(7) . ?
C320 C322 1.538(7) . ?
C320 C323 1.528(8) . ?
C321 H32A 0.9800 . ?
C321 H32B 0.9800 . ?
C321 H32C 0.9800 . ?
C322 H32D 0.9800 . ?
C322 H32E 0.9800 . ?
C322 H32F 0.9800 . ?
C323 H32G 0.9800 . ?
C323 H32H 0.9800 . ?
C323 H32I 0.9800 . ?
C340 C341 1.513(8) . ?
C340 C342 1.562(9) . ?
C340 C343 1.486(8) . ?
C341 H34A 0.9800 . ?
C341 H34B 0.9800 . ?
C341 H34C 0.9800 . ?
C342 H34D 0.9800 . ?
C342 H34E 0.9800 . ?
C342 H34F 0.9800 . ?
C343 H34G 0.9800 . ?
C343 H34H 0.9800 . ?
C343 H34I 0.9800 . ?
C420 C421 1.539(8) . ?
C420 C422 1.528(8) . ?
C420 C423 1.549(7) . ?
C421 H42A 0.9800 . ?
C421 H42B 0.9800 . ?
C421 H42C 0.9800 . ?
C422 H42D 0.9800 . ?
C422 H42E 0.9800 . ?
C422 H42F 0.9800 . ?
C423 H42G 0.9800 . ?
C423 H42H 0.9800 . ?
C423 H42I 0.9800 . ?
C440 C441 1.498(9) . ?
C440 C442 1.444(10) . ?
C440 C443 1.466(10) . ?
C441 H44A 0.9800 . ?
C441 H44B 0.9800 . ?
C441 H44C 0.9800 . ?
C442 H44D 0.9800 . ?
C442 H44E 0.9800 . ?
C442 H44F 0.9800 . ?
C443 H44G 0.9800 . ?
C443 H44H 0.9800 . ?
C443 H44I 0.9800 . ?
C900 H900 0.9500 . ?
C900 C901 1.377(7) . ?
C901 H901 0.9500 . ?
C901 C902 1.371(8) . ?
C902 H902 0.9500 . ?
C902 C903 1.360(8) . ?
C903 H903 0.9500 . ?
C903 C904 1.363(7) . ?
C904 H904 0.9500 . ?
C905 H905 0.9500 . ?
C905 C906 1.370(8) . ?
C906 H906 0.9500 . ?
C906 C907 1.367(9) . ?
C907 H907 0.9500 . ?
C907 C908 1.361(9) . ?
C908 H908 0.9500 . ?
C908 C909 1.386(8) . ?
C909 H909 0.9500 . ?
C910 H910 0.9500 . ?
C910 C911 1.376(11) . ?
C911 H911 0.9500 . ?
C911 C912 1.371(11) . ?
C912 H912 0.9500 . ?
C912 C913 1.354(9) . ?
C913 H913 0.9500 . ?
C913 C914 1.383(8) . ?
C914 H914 0.9500 . ?
C915 H915 0.9500 . ?
C915 C916 1.368(9) . ?
C916 H916 0.9500 . ?
C916 C917 1.358(10) . ?
C917 H917 0.9500 . ?
C917 C918 1.370(10) . ?
C918 H918 0.9500 . ?
C918 C919 1.382(9) . ?
C919 H919 0.9500 . ?
C920 H920 0.9500 . ?
C920 C921 1.379(10) . ?
C921 H921 0.9500 . ?
C921 C922 1.371(12) . ?
C922 H922 0.9500 . ?
C922 C923 1.354(12) . ?
C923 H923 0.9500 . ?
C923 C924 1.380(11) . ?
C924 H924 0.9500 . ?
C925 H925 0.9500 . ?
C925 C926 1.378(8) . ?
C926 H926 0.9500 . ?
C926 C927 1.357(9) . ?
C927 H927 0.9500 . ?
C927 C928 1.366(8) . ?
C928 H928 0.9500 . ?
C928 C929 1.386(8) . ?
C929 H929 0.9500 . ?
C930 H930 0.9500 . ?
C930 C931 1.383(8) . ?
C931 H931 0.9500 . ?
C931 C932 1.354(9) . ?
C932 H932 0.9500 . ?
C932 C933 1.358(11) . ?
C933 H933 0.9500 . ?
C933 C934 1.353(10) . ?
C934 H934 0.9500 . ?
B1 H1B 1.156(18) . ?
B1 H1C 1.213(18) . ?
B1 H1D 1.088(18) . ?
B1 H1E 1.183(19) . ?
B2 H2A 1.189(14) . ?
B2 H2B 1.188(14) . ?
B2 H2C 1.189(14) . ?
B2 H2D 1.190(14) . ?
Ce3 O6 2.215(3) . ?
Ce3 O7 2.268(4) . ?
Ce3 N8 2.776(5) . ?
Ce3 N9 2.729(5) . ?
Ce3 N10 2.836(5) . ?
Ce3 N11 2.696(5) . ?
Ce3 H3B 2.53(4) . ?
Ce3 H3C 2.53(4) . ?
Ce3 B3 2.842(7) . ?
Ce4 O8 2.217(3) . ?
Ce4 O9 2.269(4) . ?
Ce4 N12 2.795(5) . ?
Ce4 N13 2.734(5) . ?
Ce4 N14 2.842(4) . ?
Ce4 N15 2.677(4) . ?
Ce4 H4B 2.59(4) . ?
Ce4 H4C 2.57(4) . ?
Ce4 H4D 2.57(4) . ?
Ce4 B4 2.821(8) . ?
O6 C51 1.347(6) . ?
O7 C61 1.341(6) . ?
O8 C81 1.353(6) . ?
O9 C71 1.339(6) . ?
N8 C939 1.316(8) . ?
N8 C943 1.323(7) . ?
N9 C944 1.326(7) . ?
N9 C948 1.304(7) . ?
N10 C949 1.336(7) . ?
N10 C953 1.344(7) . ?
N11 C954 1.323(7) . ?
N11 C958 1.331(7) . ?
N12 C959 1.254(9) . ?
N12 C963 1.351(9) . ?
N13 C964 1.322(7) . ?
N13 C968 1.334(7) . ?
N14 C969 1.337(7) . ?
N14 C973 1.327(7) . ?
N15 C974 1.329(7) . ?
N15 C978 1.337(7) . ?
C1A H1A 1.0000 . ?
C1A C2A 1.526(6) . ?
C1A C50 1.516(6) . ?
C1A C60 1.532(7) . ?
C2A C3A 1.381(7) . ?
C2A C7A 1.376(7) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.383(7) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.380(7) . ?
C5A C6A 1.369(7) . ?
C5A C8A 1.534(7) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.391(7) . ?
C7A H7A 0.9500 . ?
C8A H8A 1.0000 . ?
C8A C70 1.528(7) . ?
C8A C80 1.504(7) . ?
C50 C51 1.399(7) . ?
C50 C55 1.380(7) . ?
C51 C52 1.431(7) . ?
C52 C53 1.371(8) . ?
C52 C520 1.552(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.394(8) . ?
C54 C55 1.390(7) . ?
C54 C540 1.538(8) . ?
C55 H55 0.9500 . ?
C60 C61 1.395(7) . ?
C60 C65 1.394(7) . ?
C61 C62 1.430(7) . ?
C62 C63 1.391(7) . ?
C62 C620 1.539(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.392(7) . ?
C64 C65 1.386(8) . ?
C64 C640 1.530(8) . ?
C65 H65 0.9500 . ?
C70 C71 1.407(6) . ?
C70 C75 1.372(7) . ?
C71 C72 1.438(7) . ?
C72 C73 1.386(7) . ?
C72 C720 1.546(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.392(7) . ?
C74 C75 1.378(7) . ?
C74 C740 1.541(8) . ?
C75 H75 0.9500 . ?
C80 C81 1.417(7) . ?
C80 C85 1.377(7) . ?
C81 C82 1.421(7) . ?
C82 C83 1.397(7) . ?
C82 C820 1.517(8) . ?
C83 H83 0.9500 . ?
C83 C84 1.380(8) . ?
C84 C85 1.387(7) . ?
C84 C90A 1.546(11) . ?
C84 C840 1.553(17) . ?
C85 H85 0.9500 . ?
C90A C91A 1.511(15) . ?
C90A C92A 1.528(12) . ?
C90A C93A 1.535(14) . ?
C91A H91A 0.9800 . ?
C91A H91B 0.9800 . ?
C91A H91C 0.9800 . ?
C92A H92A 0.9800 . ?
C92A H92B 0.9800 . ?
C92A H92C 0.9800 . ?
C93A H93A 0.9800 . ?
C93A H93B 0.9800 . ?
C93A H93C 0.9800 . ?
C520 C521 1.533(9) . ?
C520 C522 1.547(8) . ?
C520 C523 1.545(8) . ?
C521 H52A 0.9800 . ?
C521 H52B 0.9800 . ?
C521 H52C 0.9800 . ?
C522 H52D 0.9800 . ?
C522 H52E 0.9800 . ?
C522 H52F 0.9800 . ?
C523 H52G 0.9800 . ?
C523 H52H 0.9800 . ?
C523 H52I 0.9800 . ?
C540 C541 1.485(9) . ?
C540 C542 1.488(10) . ?
C540 C543 1.518(9) . ?
C541 H54A 0.9800 . ?
C541 H54B 0.9800 . ?
C541 H54C 0.9800 . ?
C542 H54D 0.9800 . ?
C542 H54E 0.9800 . ?
C542 H54F 0.9800 . ?
C543 H54G 0.9800 . ?
C543 H54H 0.9800 . ?
C543 H54I 0.9800 . ?
C620 C621 1.527(7) . ?
C620 C622 1.536(8) . ?
C620 C623 1.539(8) . ?
C621 H62A 0.9800 . ?
C621 H62B 0.9800 . ?
C621 H62C 0.9800 . ?
C622 H62D 0.9800 . ?
C622 H62E 0.9800 . ?
C622 H62F 0.9800 . ?
C623 H62G 0.9800 . ?
C623 H62H 0.9800 . ?
C623 H62I 0.9800 . ?
C640 C641 1.513(9) . ?
C640 C642 1.536(9) . ?
C640 C643 1.478(9) . ?
C641 H64A 0.9800 . ?
C641 H64B 0.9800 . ?
C641 H64C 0.9800 . ?
C642 H64D 0.9800 . ?
C642 H64E 0.9800 . ?
C642 H64F 0.9800 . ?
C643 H64G 0.9800 . ?
C643 H64H 0.9800 . ?
C643 H64I 0.9800 . ?
C720 C721 1.533(7) . ?
C720 C722 1.514(8) . ?
C720 C723 1.531(8) . ?
C721 H72A 0.9800 . ?
C721 H72B 0.9800 . ?
C721 H72C 0.9800 . ?
C722 H72D 0.9800 . ?
C722 H72E 0.9800 . ?
C722 H72F 0.9800 . ?
C723 H72G 0.9800 . ?
C723 H72H 0.9800 . ?
C723 H72I 0.9800 . ?
C740 C741 1.604(13) . ?
C740 C742 1.463(14) . ?
C740 C743 1.507(13) . ?
C740 C744 1.509(17) . ?
C740 C745 1.614(16) . ?
C740 C746 1.461(18) . ?
C741 H74A 0.9800 . ?
C741 H74B 0.9800 . ?
C741 H74C 0.9800 . ?
C742 H74D 0.9800 . ?
C742 H74E 0.9800 . ?
C742 H74F 0.9800 . ?
C743 H74G 0.9800 . ?
C743 H74H 0.9800 . ?
C743 H74I 0.9800 . ?
C744 H74J 0.9800 . ?
C744 H74K 0.9800 . ?
C744 H74L 0.9800 . ?
C745 H74M 0.9800 . ?
C745 H74N 0.9800 . ?
C745 H74O 0.9800 . ?
C746 H74P 0.9800 . ?
C746 H74Q 0.9800 . ?
C746 H74R 0.9800 . ?
C820 C821 1.540(8) . ?
C820 C822 1.538(8) . ?
C820 C823 1.539(8) . ?
C821 H82A 0.9800 . ?
C821 H82B 0.9800 . ?
C821 H82C 0.9800 . ?
C822 H82D 0.9800 . ?
C822 H82E 0.9800 . ?
C822 H82F 0.9800 . ?
C823 H82G 0.9800 . ?
C823 H82H 0.9800 . ?
C823 H82I 0.9800 . ?
C840 C841 1.50(2) . ?
C840 C842 1.53(2) . ?
C840 C843 1.522(19) . ?
C841 H84A 0.9800 . ?
C841 H84B 0.9800 . ?
C841 H84C 0.9800 . ?
C842 H84D 0.9800 . ?
C842 H84E 0.9800 . ?
C842 H84F 0.9800 . ?
C843 H84G 0.9800 . ?
C843 H84H 0.9800 . ?
C843 H84I 0.9800 . ?
C939 H939 0.9500 . ?
C939 C940 1.367(10) . ?
C940 H940 0.9500 . ?
C940 C941 1.348(11) . ?
C941 H941 0.9500 . ?
C941 C942 1.342(10) . ?
C942 H942 0.9500 . ?
C942 C943 1.373(9) . ?
C943 H943 0.9500 . ?
C944 H944 0.9500 . ?
C944 C945 1.369(8) . ?
C945 H945 0.9500 . ?
C945 C946 1.346(10) . ?
C946 H946 0.9500 . ?
C946 C947 1.352(10) . ?
C947 H947 0.9500 . ?
C947 C948 1.363(9) . ?
C948 H948 0.9500 . ?
C949 H949 0.9500 . ?
C949 C950 1.376(8) . ?
C950 H950 0.9500 . ?
C950 C951 1.377(9) . ?
C951 H951 0.9500 . ?
C951 C952 1.358(9) . ?
C952 H952 0.9500 . ?
C952 C953 1.376(8) . ?
C953 H953 0.9500 . ?
C954 H954 0.9500 . ?
C954 C955 1.380(9) . ?
C955 H955 0.9500 . ?
C955 C956 1.358(9) . ?
C956 H956 0.9500 . ?
C956 C957 1.374(8) . ?
C957 H957 0.9500 . ?
C957 C958 1.375(8) . ?
C958 H958 0.9500 . ?
C959 H959 0.9500 . ?
C959 C960 1.368(14) . ?
C960 H960 0.9500 . ?
C960 C961 1.310(17) . ?
C961 H961 0.9500 . ?
C961 C962 1.372(18) . ?
C962 H962 0.9500 . ?
C962 C963 1.357(11) . ?
C963 H963 0.9500 . ?
C964 H964 0.9500 . ?
C964 C965 1.372(8) . ?
C965 H965 0.9500 . ?
C965 C966 1.371(9) . ?
C966 H966 0.9500 . ?
C966 C967 1.373(9) . ?
C967 H967 0.9500 . ?
C967 C968 1.372(8) . ?
C968 H968 0.9500 . ?
C969 H969 0.9500 . ?
C969 C970 1.363(8) . ?
C970 H970 0.9500 . ?
C970 C971 1.368(9) . ?
C971 H971 0.9500 . ?
C971 C972 1.377(9) . ?
C972 H972 0.9500 . ?
C972 C973 1.375(8) . ?
C973 H973 0.9500 . ?
C974 H974 0.9500 . ?
C974 C975 1.374(8) . ?
C975 H975 0.9500 . ?
C975 C976 1.366(9) . ?
C976 H976 0.9500 . ?
C976 C977 1.371(9) . ?
C977 H977 0.9500 . ?
C977 C978 1.374(8) . ?
C978 H978 0.9500 . ?
B3 H3B 1.187(14) . ?
B3 H3C 1.189(14) . ?
B3 H3D 1.186(14) . ?
B3 H3E 1.189(14) . ?
B4 H4B 1.175(14) . ?
B4 H4C 1.179(14) . ?
B4 H4D 1.181(14) . ?
B4 H4E 1.182(14) . ?
N16 C979 1.432(12) . ?
N16 C983 1.384(10) . ?
C979 H979 0.9500 . ?
C979 C980 1.282(15) . ?
C980 H980 0.9500 . ?
C980 C981 1.216(18) . ?
C981 H981 0.9500 . ?
C981 C982 1.421(16) . ?
C982 H982 0.9500 . ?
C982 C983 1.320(12) . ?
C983 H983 0.9500 . ?
N17 C984 1.3900 . ?
N17 C988 1.3900 . ?
C984 H984 0.9500 . ?
C984 C985 1.3900 . ?
C985 H985 0.9500 . ?
C985 C986 1.3900 . ?
C986 H986 0.9500 . ?
C986 C987 1.3900 . ?
C987 H987 0.9500 . ?
C987 C988 1.3900 . ?
C988 H988 0.9500 . ?
N18 C989 1.379(14) . ?
N18 C993 1.427(13) . ?
C989 H989 0.9500 . ?
C989 C990 1.265(14) . ?
C990 H990 0.9500 . ?
C990 C991 1.279(14) . ?
C991 H991 0.9500 . ?
C991 C992 1.360(15) . ?
C992 H992 0.9500 . ?
C992 C993 1.344(14) . ?
C993 H993 0.9500 . ?
N19 C994 1.326(9) . ?
N19 C998 1.298(9) . ?
C994 H994 0.9500 . ?
C994 C995 1.345(10) . ?
C995 H995 0.9500 . ?
C995 C996 1.318(10) . ?
C996 H996 0.9500 . ?
C996 C997 1.353(11) . ?
C997 H997 0.9500 . ?
C997 C998 1.357(11) . ?
C998 H998 0.9500 . ?
N20 C890 1.280(10) . ?
N20 C894 1.387(11) . ?
C890 H890 0.9500 . ?
C890 C891 1.272(11) . ?
C891 H891 0.9500 . ?
C891 C892 1.289(11) . ?
C892 H892 0.9500 . ?
C892 C893 1.267(11) . ?
C893 H893 0.9500 . ?
C893 C894 1.296(11) . ?
C894 H894 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 O2 89.85(12) . . ?
O1 Ce1 N1 79.96(12) . . ?
O1 Ce1 N2 148.49(13) . . ?
O1 Ce1 N3 140.61(14) . . ?
O1 Ce1 N21A 83.7(3) . . ?
O1 Ce1 N21 76.68(18) . . ?
O1 Ce1 B1 95.74(17) . . ?
O2 Ce1 N1 85.33(13) . . ?
O2 Ce1 N2 99.30(14) . . ?
O2 Ce1 N3 77.01(14) . . ?
O2 Ce1 N21A 104.6(4) . . ?
O2 Ce1 N21 103.0(2) . . ?
O2 Ce1 B1 174.35(17) . . ?
N1 Ce1 N2 70.92(13) . . ?
N1 Ce1 N3 134.27(15) . . ?
N1 Ce1 N21A 160.9(3) . . ?
N1 Ce1 N21 155.12(18) . . ?
N1 Ce1 B1 94.8(2) . . ?
N3 Ce1 N2 70.87(14) . . ?
N3 Ce1 N21 70.60(19) . . ?
N3 Ce1 B1 99.0(2) . . ?
N21A Ce1 N2 122.1(3) . . ?
N21A Ce1 N3 64.7(3) . . ?
N21A Ce1 B1 76.9(4) . . ?
N21 Ce1 N2 129.2(2) . . ?
N21 Ce1 B1 79.2(2) . . ?
B1 Ce1 N2 75.46(18) . . ?
O3 Ce2 N0AA 82.97(15) . . ?
O3 Ce2 N4 123.19(14) . . ?
O3 Ce2 N6 74.41(14) . . ?
O3 Ce2 N7 78.58(14) . . ?
O3 Ce2 B2 157.9(2) . . ?
O3 Ce2 H2A 149.1(11) . . ?
O3 Ce2 H2B 133.9(5) . . ?
O3 Ce2 H2C 163.1(13) . . ?
O4 Ce2 O3 89.87(13) . . ?
O4 Ce2 N0AA 161.42(15) . . ?
O4 Ce2 N4 71.98(14) . . ?
O4 Ce2 N6 115.56(14) . . ?
O4 Ce2 N7 77.27(14) . . ?
O4 Ce2 B2 104.3(2) . . ?
O4 Ce2 H2A 120.8(12) . . ?
O4 Ce2 H2B 109.0(14) . . ?
O4 Ce2 H2C 79.6(4) . . ?
N0AA Ce2 H2A 68.6(14) . . ?
N0AA Ce2 H2B 65.8(13) . . ?
N0AA Ce2 H2C 103.0(5) . . ?
N4 Ce2 N0AA 126.12(15) . . ?
N4 Ce2 H2A 69.4(14) . . ?
N4 Ce2 H2B 102.8(4) . . ?
N4 Ce2 H2C 66.1(13) . . ?
N6 Ce2 N0AA 79.04(17) . . ?
N6 Ce2 N4 67.19(14) . . ?
N6 Ce2 N7 149.78(15) . . ?
N6 Ce2 B2 112.9(2) . . ?
N6 Ce2 H2A 88.0(4) . . ?
N6 Ce2 H2B 126.9(13) . . ?
N6 Ce2 H2C 122.1(14) . . ?
N7 Ce2 N0AA 84.50(16) . . ?
N7 Ce2 N4 141.47(14) . . ?
N7 Ce2 B2 88.0(2) . . ?
N7 Ce2 H2A 109.4(9) . . ?
N7 Ce2 H2B 66.0(8) . . ?
N7 Ce2 H2C 86.2(14) . . ?
B2 Ce2 N0AA 78.3(2) . . ?
B2 Ce2 N4 77.9(2) . . ?
B2 Ce2 H2A 25.1(3) . . ?
B2 Ce2 H2B 25.1(3) . . ?
B2 Ce2 H2C 25.1(3) . . ?
H2A Ce2 H2B 43.3(12) . . ?
H2A Ce2 H2C 44.3(11) . . ?
H2B Ce2 H2C 41.4(12) . . ?
C15 O1 Ce1 153.0(4) . . ?
C21 O2 Ce1 152.5(3) . . ?
C31 O3 Ce2 149.3(3) . . ?
C41 O4 Ce2 158.6(3) . . ?
C920 N0AA Ce2 120.1(5) . . ?
C924 N0AA Ce2 123.6(5) . . ?
C924 N0AA C920 116.0(7) . . ?
C900 N1 Ce1 116.2(4) . . ?
C900 N1 C904 116.0(5) . . ?
C904 N1 Ce1 127.4(4) . . ?
C905 N2 Ce1 128.2(5) . . ?
C905 N2 C909 113.6(5) . . ?
C909 N2 Ce1 118.0(4) . . ?
C910 N3 Ce1 120.8(5) . . ?
C910 N3 C914 116.8(6) . . ?
C914 N3 Ce1 121.2(4) . . ?
C915 N4 Ce2 115.5(4) . . ?
C919 N4 Ce2 125.2(4) . . ?
C919 N4 C915 116.1(6) . . ?
C925 N6 Ce2 121.1(4) . . ?
C929 N6 Ce2 121.5(4) . . ?
C929 N6 C925 117.1(5) . . ?
C930 N7 Ce2 116.3(4) . . ?
C934 N7 Ce2 128.4(5) . . ?
C934 N7 C930 115.2(6) . . ?
C850 N21A Ce1 124.6(5) . . ?
C850 N21A C854 120.0 . . ?
C854 N21A Ce1 114.6(5) . . ?
N21A C850 H850 120.0 . . ?
N21A C850 C851 120.0 . . ?
C851 C850 H850 120.0 . . ?
C850 C851 H851 120.0 . . ?
C852 C851 C850 120.0 . . ?
C852 C851 H851 120.0 . . ?
C851 C852 H852 120.0 . . ?
C853 C852 C851 120.0 . . ?
C853 C852 H852 120.0 . . ?
C852 C853 H853 120.0 . . ?
C852 C853 C854 120.0 . . ?
C854 C853 H853 120.0 . . ?
N21A C854 H854 120.0 . . ?
C853 C854 N21A 120.0 . . ?
C853 C854 H854 120.0 . . ?
C2 C1 H1 106.4 . . ?
C2 C1 C14 112.2(4) . . ?
C14 C1 H1 106.4 . . ?
C20 C1 H1 106.4 . . ?
C20 C1 C2 112.8(4) . . ?
C20 C1 C14 112.0(4) . . ?
C3 C2 C1 121.1(5) . . ?
C7 C2 C1 122.7(5) . . ?
C7 C2 C3 116.0(5) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.2(5) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.5(5) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C8 120.9(5) . . ?
C6 C5 C4 115.7(5) . . ?
C6 C5 C8 123.1(5) . . ?
C5 C6 H6 118.6 . . ?
C5 C6 C7 122.8(5) . . ?
C7 C6 H6 118.6 . . ?
C2 C7 C6 121.5(5) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C5 C8 H8 105.3 . . ?
C5 C8 C30 112.8(4) . . ?
C5 C8 C40 114.1(4) . . ?
C30 C8 H8 105.3 . . ?
C40 C8 H8 105.3 . . ?
C40 C8 C30 113.0(4) . . ?
C15 C14 C1 121.6(4) . . ?
C19 C14 C1 117.8(5) . . ?
C19 C14 C15 120.6(5) . . ?
O1 C15 C14 120.0(5) . . ?
O1 C15 C16 121.5(5) . . ?
C14 C15 C16 118.5(5) . . ?
C15 C16 C120 122.2(5) . . ?
C17 C16 C15 117.7(5) . . ?
C17 C16 C120 120.1(5) . . ?
C16 C17 H17 117.6 . . ?
C18 C17 C16 124.8(5) . . ?
C18 C17 H17 117.6 . . ?
C17 C18 C140 121.6(5) . . ?
C19 C18 C17 115.9(5) . . ?
C19 C18 C140 122.4(6) . . ?
C14 C19 H19 118.8 . . ?
C18 C19 C14 122.3(5) . . ?
C18 C19 H19 118.8 . . ?
C21 C20 C1 121.8(5) . . ?
C25 C20 C1 119.5(4) . . ?
C25 C20 C21 118.7(5) . . ?
O2 C21 C20 119.0(5) . . ?
O2 C21 C22 121.3(4) . . ?
C20 C21 C22 119.6(5) . . ?
C21 C22 C220 122.3(5) . . ?
C23 C22 C21 118.0(5) . . ?
C23 C22 C220 119.6(5) . . ?
C22 C23 H23 117.9 . . ?
C22 C23 C24 124.2(5) . . ?
C24 C23 H23 117.9 . . ?
C23 C24 C240 123.8(5) . . ?
C25 C24 C23 115.3(5) . . ?
C25 C24 C240 121.0(5) . . ?
C20 C25 C24 124.0(5) . . ?
C20 C25 H25 118.0 . . ?
C24 C25 H25 118.0 . . ?
C31 C30 C8 121.0(5) . . ?
C35 C30 C8 118.9(5) . . ?
C35 C30 C31 120.1(5) . . ?
O3 C31 C30 119.9(5) . . ?
O3 C31 C32 121.8(5) . . ?
C30 C31 C32 118.3(5) . . ?
C31 C32 C320 122.0(5) . . ?
C33 C32 C31 117.7(5) . . ?
C33 C32 C320 120.1(5) . . ?
C32 C33 H33 117.6 . . ?
C32 C33 C34 124.8(6) . . ?
C34 C33 H33 117.6 . . ?
C33 C34 C340 123.7(6) . . ?
C35 C34 C33 115.9(5) . . ?
C35 C34 C340 120.4(5) . . ?
C30 C35 H35 118.5 . . ?
C34 C35 C30 123.1(5) . . ?
C34 C35 H35 118.5 . . ?
C41 C40 C8 119.6(5) . . ?
C45 C40 C8 120.5(5) . . ?
C45 C40 C41 119.9(5) . . ?
O4 C41 C40 119.9(4) . . ?
O4 C41 C42 121.0(5) . . ?
C40 C41 C42 119.1(5) . . ?
C41 C42 C420 121.6(5) . . ?
C43 C42 C41 117.1(5) . . ?
C43 C42 C420 121.3(5) . . ?
C42 C43 H43 117.5 . . ?
C44 C43 C42 124.9(5) . . ?
C44 C43 H43 117.5 . . ?
C43 C44 C440 122.8(5) . . ?
C45 C44 C43 115.3(5) . . ?
C45 C44 C440 121.9(5) . . ?
C40 C45 H45 118.3 . . ?
C44 C45 C40 123.4(5) . . ?
C44 C45 H45 118.3 . . ?
C86A C85A H85A 120.0 . . ?
C86A C85A N21 120.0 . . ?
N21 C85A H85A 120.0 . . ?
C85A C86A H86A 120.0 . . ?
C85A C86A C87A 120.0 . . ?
C87A C86A H86A 120.0 . . ?
C86A C87A H87A 120.0 . . ?
C88A C87A C86A 120.0 . . ?
C88A C87A H87A 120.0 . . ?
C87A C88A H88A 120.0 . . ?
C87A C88A C89A 120.0 . . ?
C89A C88A H88A 120.0 . . ?
C88A C89A H89A 120.0 . . ?
N21 C89A C88A 120.0 . . ?
N21 C89A H89A 120.0 . . ?
C85A N21 Ce1 133.7(4) . . ?
C89A N21 Ce1 106.2(4) . . ?
C89A N21 C85A 120.0 . . ?
C16 C120 C121 112.3(5) . . ?
C122 C120 C16 111.0(5) . . ?
C122 C120 C121 106.7(5) . . ?
C123 C120 C16 109.2(5) . . ?
C123 C120 C121 106.6(5) . . ?
C123 C120 C122 111.0(5) . . ?
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 . . ?
C141 C140 C18 110.2(5) . . ?
C141 C140 C142 108.7(6) . . ?
C141 C140 C143 107.8(7) . . ?
C142 C140 C18 110.8(6) . . ?
C142 C140 C143 107.1(6) . . ?
C143 C140 C18 112.3(5) . . ?
C140 C141 H14A 109.5 . . ?
C140 C141 H14B 109.5 . . ?
C140 C141 H14C 109.5 . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C140 C142 H14D 109.5 . . ?
C140 C142 H14E 109.5 . . ?
C140 C142 H14F 109.5 . . ?
H14D C142 H14E 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C140 C143 H14G 109.5 . . ?
C140 C143 H14H 109.5 . . ?
C140 C143 H14I 109.5 . . ?
H14G C143 H14H 109.5 . . ?
H14G C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
C22 C220 C222 108.9(4) . . ?
C221 C220 C22 110.5(4) . . ?
C221 C220 C222 110.4(5) . . ?
C221 C220 C223 107.0(5) . . ?
C223 C220 C22 112.8(5) . . ?
C223 C220 C222 107.1(5) . . ?
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 C242 108.4(5) . . ?
C241 C240 C24 112.4(5) . . ?
C241 C240 C242 107.3(6) . . ?
C243 C240 C24 112.5(5) . . ?
C243 C240 C241 109.2(7) . . ?
C243 C240 C242 106.9(7) . . ?
C240 C241 H24A 109.5 . . ?
C240 C241 H24B 109.5 . . ?
C240 C241 H24C 109.5 . . ?
H24A C241 H24B 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C240 C242 H24D 109.5 . . ?
C240 C242 H24E 109.5 . . ?
C240 C242 H24F 109.5 . . ?
H24D C242 H24E 109.5 . . ?
H24D C242 H24F 109.5 . . ?
H24E C242 H24F 109.5 . . ?
C240 C243 H24G 109.5 . . ?
C240 C243 H24H 109.5 . . ?
C240 C243 H24I 109.5 . . ?
H24G C243 H24H 109.5 . . ?
H24G C243 H24I 109.5 . . ?
H24H C243 H24I 109.5 . . ?
C321 C320 C32 111.0(5) . . ?
C321 C320 C322 110.2(5) . . ?
C322 C320 C32 108.2(5) . . ?
C323 C320 C32 113.4(5) . . ?
C323 C320 C321 106.7(5) . . ?
C323 C320 C322 107.4(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 C342 112.0(5) . . ?
C341 C340 C34 109.7(5) . . ?
C341 C340 C342 105.8(5) . . ?
C343 C340 C34 110.8(5) . . ?
C343 C340 C341 110.9(6) . . ?
C343 C340 C342 107.5(6) . . ?
C340 C341 H34A 109.5 . . ?
C340 C341 H34B 109.5 . . ?
C340 C341 H34C 109.5 . . ?
H34A C341 H34B 109.5 . . ?
H34A C341 H34C 109.5 . . ?
H34B C341 H34C 109.5 . . ?
C340 C342 H34D 109.5 . . ?
C340 C342 H34E 109.5 . . ?
C340 C342 H34F 109.5 . . ?
H34D C342 H34E 109.5 . . ?
H34D C342 H34F 109.5 . . ?
H34E C342 H34F 109.5 . . ?
C340 C343 H34G 109.5 . . ?
C340 C343 H34H 109.5 . . ?
C340 C343 H34I 109.5 . . ?
H34G C343 H34H 109.5 . . ?
H34G C343 H34I 109.5 . . ?
H34H C343 H34I 109.5 . . ?
C42 C420 C421 110.1(5) . . ?
C42 C420 C423 112.7(5) . . ?
C421 C420 C423 106.3(5) . . ?
C422 C420 C42 110.5(5) . . ?
C422 C420 C421 108.9(5) . . ?
C422 C420 C423 108.1(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 . . ?
C441 C440 C44 112.1(6) . . ?
C442 C440 C44 110.2(6) . . ?
C442 C440 C441 108.2(7) . . ?
C442 C440 C443 109.2(7) . . ?
C443 C440 C44 112.1(6) . . ?
C443 C440 C441 104.9(7) . . ?
C440 C441 H44A 109.5 . . ?
C440 C441 H44B 109.5 . . ?
C440 C441 H44C 109.5 . . ?
H44A C441 H44B 109.5 . . ?
H44A C441 H44C 109.5 . . ?
H44B C441 H44C 109.5 . . ?
C440 C442 H44D 109.5 . . ?
C440 C442 H44E 109.5 . . ?
C440 C442 H44F 109.5 . . ?
H44D C442 H44E 109.5 . . ?
H44D C442 H44F 109.5 . . ?
H44E C442 H44F 109.5 . . ?
C440 C443 H44G 109.5 . . ?
C440 C443 H44H 109.5 . . ?
C440 C443 H44I 109.5 . . ?
H44G C443 H44H 109.5 . . ?
H44G C443 H44I 109.5 . . ?
H44H C443 H44I 109.5 . . ?
N1 C900 H900 118.3 . . ?
N1 C900 C901 123.4(6) . . ?
C901 C900 H900 118.3 . . ?
C900 C901 H901 120.6 . . ?
C902 C901 C900 118.8(6) . . ?
C902 C901 H901 120.6 . . ?
C901 C902 H902 120.6 . . ?
C903 C902 C901 118.7(6) . . ?
C903 C902 H902 120.6 . . ?
C902 C903 H903 120.5 . . ?
C902 C903 C904 119.1(6) . . ?
C904 C903 H903 120.5 . . ?
N1 C904 C903 124.0(6) . . ?
N1 C904 H904 118.0 . . ?
C903 C904 H904 118.0 . . ?
N2 C905 H905 117.2 . . ?
N2 C905 C906 125.5(7) . . ?
C906 C905 H905 117.2 . . ?
C905 C906 H906 120.8 . . ?
C907 C906 C905 118.4(7) . . ?
C907 C906 H906 120.8 . . ?
C906 C907 H907 120.3 . . ?
C908 C907 C906 119.5(7) . . ?
C908 C907 H907 120.3 . . ?
C907 C908 H908 121.2 . . ?
C907 C908 C909 117.6(7) . . ?
C909 C908 H908 121.2 . . ?
N2 C909 C908 125.3(6) . . ?
N2 C909 H909 117.3 . . ?
C908 C909 H909 117.3 . . ?
N3 C910 H910 118.6 . . ?
N3 C910 C911 122.8(8) . . ?
C911 C910 H910 118.6 . . ?
C910 C911 H911 120.1 . . ?
C912 C911 C910 119.9(8) . . ?
C912 C911 H911 120.1 . . ?
C911 C912 H912 121.2 . . ?
C913 C912 C911 117.6(7) . . ?
C913 C912 H912 121.2 . . ?
C912 C913 H913 120.6 . . ?
C912 C913 C914 118.8(7) . . ?
C914 C913 H913 120.6 . . ?
N3 C914 C913 124.0(6) . . ?
N3 C914 H914 118.0 . . ?
C913 C914 H914 118.0 . . ?
N4 C915 H915 118.2 . . ?
N4 C915 C916 123.6(7) . . ?
C916 C915 H915 118.2 . . ?
C915 C916 H916 120.3 . . ?
C917 C916 C915 119.5(7) . . ?
C917 C916 H916 120.3 . . ?
C916 C917 H917 120.6 . . ?
C916 C917 C918 118.7(7) . . ?
C918 C917 H917 120.6 . . ?
C917 C918 H918 121.0 . . ?
C917 C918 C919 118.0(8) . . ?
C919 C918 H918 121.0 . . ?
N4 C919 C918 124.1(7) . . ?
N4 C919 H919 117.9 . . ?
C918 C919 H919 117.9 . . ?
N0AA C920 H920 118.2 . . ?
N0AA C920 C921 123.5(9) . . ?
C921 C920 H920 118.2 . . ?
C920 C921 H921 121.3 . . ?
C922 C921 C920 117.3(9) . . ?
C922 C921 H921 121.3 . . ?
C921 C922 H922 119.5 . . ?
C923 C922 C921 121.0(10) . . ?
C923 C922 H922 119.5 . . ?
C922 C923 H923 121.5 . . ?
C922 C923 C924 117.0(10) . . ?
C924 C923 H923 121.5 . . ?
N0AA C924 C923 125.2(9) . . ?
N0AA C924 H924 117.4 . . ?
C923 C924 H924 117.4 . . ?
N6 C925 H925 118.8 . . ?
N6 C925 C926 122.4(6) . . ?
C926 C925 H925 118.8 . . ?
C925 C926 H926 120.3 . . ?
C927 C926 C925 119.4(7) . . ?
C927 C926 H926 120.3 . . ?
C926 C927 H927 120.2 . . ?
C926 C927 C928 119.7(6) . . ?
C928 C927 H927 120.2 . . ?
C927 C928 H928 121.1 . . ?
C927 C928 C929 117.9(6) . . ?
C929 C928 H928 121.1 . . ?
N6 C929 C928 123.6(6) . . ?
N6 C929 H929 118.2 . . ?
C928 C929 H929 118.2 . . ?
N7 C930 H930 117.8 . . ?
N7 C930 C931 124.5(7) . . ?
C931 C930 H930 117.8 . . ?
C930 C931 H931 120.8 . . ?
C932 C931 C930 118.3(7) . . ?
C932 C931 H931 120.8 . . ?
C931 C932 H932 121.3 . . ?
C931 C932 C933 117.4(7) . . ?
C933 C932 H932 121.3 . . ?
C932 C933 H933 119.6 . . ?
C934 C933 C932 120.8(8) . . ?
C934 C933 H933 119.6 . . ?
N7 C934 C933 123.8(7) . . ?
N7 C934 H934 118.1 . . ?
C933 C934 H934 118.1 . . ?
Ce1 B1 H1B 71.3(11) . . ?
Ce1 B1 H1C 71.2(10) . . ?
Ce1 B1 H1D 73.8(11) . . ?
Ce1 B1 H1E 172.0(15) . . ?
H1B B1 H1C 106.9(16) . . ?
H1B B1 H1D 117.0(17) . . ?
H1B B1 H1E 106.7(16) . . ?
H1C B1 H1D 109.0(16) . . ?
H1C B1 H1E 102.5(15) . . ?
H1D B1 H1E 113.5(17) . . ?
Ce2 B2 H2A 68(2) . . ?
Ce2 B2 H2B 68(2) . . ?
Ce2 B2 H2C 69(2) . . ?
Ce2 B2 H2D 171(3) . . ?
H2A B2 H2B 108(4) . . ?
H2A B2 H2C 112(4) . . ?
H2A B2 H2D 104(4) . . ?
H2B B2 H2C 102(4) . . ?
H2B B2 H2D 111(4) . . ?
H2C B2 H2D 120(4) . . ?
O6 Ce3 O7 89.63(13) . . ?
O6 Ce3 N8 74.32(14) . . ?
O6 Ce3 N9 127.73(13) . . ?
O6 Ce3 N10 155.59(13) . . ?
O6 Ce3 N11 79.76(13) . . ?
O6 Ce3 H3B 117.1(10) . . ?
O6 Ce3 H3C 94.7(10) . . ?
O6 Ce3 B3 98.21(17) . . ?
O7 Ce3 N8 114.33(14) . . ?
O7 Ce3 N9 73.76(14) . . ?
O7 Ce3 N10 93.25(14) . . ?
O7 Ce3 N11 77.54(13) . . ?
O7 Ce3 H3B 152.6(8) . . ?
O7 Ce3 H3C 144.6(4) . . ?
O7 Ce3 B3 166.87(18) . . ?
N8 Ce3 N10 125.57(15) . . ?
N8 Ce3 H3B 71.0(13) . . ?
N8 Ce3 H3C 100.6(5) . . ?
N8 Ce3 B3 78.11(19) . . ?
N9 Ce3 N8 68.96(14) . . ?
N9 Ce3 N10 76.11(14) . . ?
N9 Ce3 H3B 84.4(4) . . ?
N9 Ce3 H3C 127.2(8) . . ?
N9 Ce3 B3 108.82(18) . . ?
N10 Ce3 H3B 65.1(13) . . ?
N10 Ce3 H3C 69.5(10) . . ?
N10 Ce3 B3 75.29(19) . . ?
N11 Ce3 N8 151.13(14) . . ?
N11 Ce3 N9 139.19(15) . . ?
N11 Ce3 N10 77.22(14) . . ?
N11 Ce3 H3B 111.2(10) . . ?
N11 Ce3 H3C 68.8(4) . . ?
N11 Ce3 B3 93.43(18) . . ?
H3B Ce3 H3C 45.3(7) . . ?
B3 Ce3 H3B 24.7(3) . . ?
B3 Ce3 H3C 24.7(3) . . ?
O8 Ce4 O9 90.99(12) . . ?
O8 Ce4 N12 77.80(14) . . ?
O8 Ce4 N13 135.84(13) . . ?
O8 Ce4 N14 152.51(13) . . ?
O8 Ce4 N15 80.82(13) . . ?
O8 Ce4 H4B 71.7(8) . . ?
O8 Ce4 H4C 91.6(13) . . ?
O8 Ce4 H4D 113.1(9) . . ?
O8 Ce4 B4 93.58(18) . . ?
O9 Ce4 N12 107.01(15) . . ?
O9 Ce4 N13 76.78(14) . . ?
O9 Ce4 N14 97.78(14) . . ?
O9 Ce4 N15 80.51(14) . . ?
O9 Ce4 H4B 162.0(5) . . ?
O9 Ce4 H4C 149.0(4) . . ?
O9 Ce4 H4D 154.2(5) . . ?
O9 Ce4 B4 172.25(16) . . ?
N12 Ce4 N14 123.46(15) . . ?
N12 Ce4 H4B 65.2(12) . . ?
N12 Ce4 H4C 103.7(5) . . ?
N12 Ce4 H4D 71.4(13) . . ?
N12 Ce4 B4 80.10(19) . . ?
N13 Ce4 N12 66.15(15) . . ?
N13 Ce4 N14 71.65(14) . . ?
N13 Ce4 H4B 111.9(14) . . ?
N13 Ce4 H4C 120.4(11) . . ?
N13 Ce4 H4D 79.3(4) . . ?
N13 Ce4 B4 103.98(19) . . ?
N14 Ce4 H4B 100.0(4) . . ?
N14 Ce4 H4C 67.8(13) . . ?
N14 Ce4 H4D 65.2(13) . . ?
N15 Ce4 N12 157.39(15) . . ?
N15 Ce4 N13 136.25(14) . . ?
N15 Ce4 N14 75.06(14) . . ?
N15 Ce4 H4B 101.1(14) . . ?
N15 Ce4 H4C 69.4(4) . . ?
N15 Ce4 H4D 111.2(11) . . ?
N15 Ce4 B4 94.05(18) . . ?
H4B Ce4 H4C 40.7(12) . . ?
H4B Ce4 H4D 41.6(12) . . ?
H4C Ce4 H4D 44.6(10) . . ?
B4 Ce4 N14 75.38(18) . . ?
B4 Ce4 H4B 24.6(3) . . ?
B4 Ce4 H4C 24.7(3) . . ?
B4 Ce4 H4D 24.7(3) . . ?
C51 O6 Ce3 157.4(3) . . ?
C61 O7 Ce3 151.4(3) . . ?
C81 O8 Ce4 147.6(3) . . ?
C71 O9 Ce4 155.3(3) . . ?
C939 N8 Ce3 120.0(4) . . ?
C939 N8 C943 116.3(6) . . ?
C943 N8 Ce3 120.9(4) . . ?
C944 N9 Ce3 115.6(4) . . ?
C948 N9 Ce3 127.6(4) . . ?
C948 N9 C944 116.4(5) . . ?
C949 N10 Ce3 118.8(4) . . ?
C949 N10 C953 115.9(5) . . ?
C953 N10 Ce3 124.4(4) . . ?
C954 N11 Ce3 125.6(4) . . ?
C954 N11 C958 116.2(5) . . ?
C958 N11 Ce3 117.6(4) . . ?
C959 N12 Ce4 121.8(6) . . ?
C959 N12 C963 113.1(7) . . ?
C963 N12 Ce4 124.1(5) . . ?
C964 N13 Ce4 119.0(4) . . ?
C964 N13 C968 116.9(5) . . ?
C968 N13 Ce4 122.2(4) . . ?
C969 N14 Ce4 125.4(4) . . ?
C973 N14 Ce4 117.8(4) . . ?
C973 N14 C969 116.1(5) . . ?
C974 N15 Ce4 127.8(4) . . ?
C974 N15 C978 116.7(5) . . ?
C978 N15 Ce4 115.0(4) . . ?
C2A C1A H1A 105.0 . . ?
C2A C1A C60 112.4(4) . . ?
C50 C1A H1A 105.0 . . ?
C50 C1A C2A 114.9(4) . . ?
C50 C1A C60 113.4(4) . . ?
C60 C1A H1A 105.0 . . ?
C3A C2A C1A 122.4(5) . . ?
C7A C2A C1A 121.0(5) . . ?
C7A C2A C3A 116.4(5) . . ?
C2A C3A H3A 119.1 . . ?
C2A C3A C4A 121.7(5) . . ?
C4A C3A H3A 119.1 . . ?
C3A C4A H4A 119.1 . . ?
C5A C4A C3A 121.8(5) . . ?
C5A C4A H4A 119.1 . . ?
C4A C5A C8A 122.5(5) . . ?
C6A C5A C4A 116.4(5) . . ?
C6A C5A C8A 120.9(5) . . ?
C5A C6A H6A 119.0 . . ?
C5A C6A C7A 122.0(5) . . ?
C7A C6A H6A 119.0 . . ?
C2A C7A C6A 121.5(5) . . ?
C2A C7A H7A 119.2 . . ?
C6A C7A H7A 119.2 . . ?
C5A C8A H8A 106.3 . . ?
C70 C8A C5A 112.3(4) . . ?
C70 C8A H8A 106.3 . . ?
C80 C8A C5A 113.7(4) . . ?
C80 C8A H8A 106.3 . . ?
C80 C8A C70 111.5(4) . . ?
C51 C50 C1A 119.6(5) . . ?
C55 C50 C1A 120.6(5) . . ?
C55 C50 C51 119.7(5) . . ?
O6 C51 C50 120.3(5) . . ?
O6 C51 C52 121.0(5) . . ?
C50 C51 C52 118.7(5) . . ?
C51 C52 C520 120.0(5) . . ?
C53 C52 C51 118.1(5) . . ?
C53 C52 C520 121.9(5) . . ?
C52 C53 H53 117.8 . . ?
C52 C53 C54 124.3(5) . . ?
C54 C53 H53 117.8 . . ?
C53 C54 C540 123.0(5) . . ?
C55 C54 C53 115.8(5) . . ?
C55 C54 C540 121.2(6) . . ?
C50 C55 C54 123.0(5) . . ?
C50 C55 H55 118.5 . . ?
C54 C55 H55 118.5 . . ?
C61 C60 C1A 121.6(5) . . ?
C65 C60 C1A 117.3(5) . . ?
C65 C60 C61 121.1(5) . . ?
O7 C61 C60 120.0(5) . . ?
O7 C61 C62 122.2(5) . . ?
C60 C61 C62 117.8(5) . . ?
C61 C62 C620 120.8(5) . . ?
C63 C62 C61 118.6(5) . . ?
C63 C62 C620 120.6(5) . . ?
C62 C63 H63 118.2 . . ?
C62 C63 C64 123.7(6) . . ?
C64 C63 H63 118.2 . . ?
C63 C64 C640 122.6(6) . . ?
C65 C64 C63 116.6(5) . . ?
C65 C64 C640 120.8(5) . . ?
C60 C65 H65 119.0 . . ?
C64 C65 C60 122.0(5) . . ?
C64 C65 H65 119.0 . . ?
C71 C70 C8A 118.8(5) . . ?
C75 C70 C8A 119.3(4) . . ?
C75 C70 C71 121.8(5) . . ?
O9 C71 C70 120.2(5) . . ?
O9 C71 C72 123.0(4) . . ?
C70 C71 C72 116.8(5) . . ?
C71 C72 C720 120.5(5) . . ?
C73 C72 C71 118.7(5) . . ?
C73 C72 C720 120.8(5) . . ?
C72 C73 H73 118.2 . . ?
C72 C73 C74 123.6(5) . . ?
C74 C73 H73 118.2 . . ?
C73 C74 C740 121.3(5) . . ?
C75 C74 C73 116.7(5) . . ?
C75 C74 C740 122.0(5) . . ?
C70 C75 C74 122.3(5) . . ?
C70 C75 H75 118.9 . . ?
C74 C75 H75 118.9 . . ?
C81 C80 C8A 121.4(5) . . ?
C85 C80 C8A 119.6(5) . . ?
C85 C80 C81 118.9(5) . . ?
O8 C81 C80 118.9(5) . . ?
O8 C81 C82 120.8(5) . . ?
C80 C81 C82 120.3(5) . . ?
C81 C82 C820 122.8(5) . . ?
C83 C82 C81 116.3(6) . . ?
C83 C82 C820 120.9(5) . . ?
C82 C83 H83 117.7 . . ?
C84 C83 C82 124.6(6) . . ?
C84 C83 H83 117.7 . . ?
C83 C84 C85 116.9(6) . . ?
C83 C84 C90A 125.4(7) . . ?
C83 C84 C840 118.8(12) . . ?
C85 C84 C90A 117.4(7) . . ?
C85 C84 C840 123.8(12) . . ?
C80 C85 C84 122.7(6) . . ?
C80 C85 H85 118.6 . . ?
C84 C85 H85 118.6 . . ?
C91A C90A C84 110.8(9) . . ?
C91A C90A C92A 104.5(11) . . ?
C91A C90A C93A 110.5(12) . . ?
C92A C90A C84 112.2(9) . . ?
C92A C90A C93A 111.1(12) . . ?
C93A C90A C84 107.9(10) . . ?
C90A C91A H91A 109.5 . . ?
C90A C91A H91B 109.5 . . ?
C90A C91A H91C 109.5 . . ?
H91A C91A H91B 109.5 . . ?
H91A C91A H91C 109.5 . . ?
H91B C91A H91C 109.5 . . ?
C90A C92A H92A 109.5 . . ?
C90A C92A H92B 109.5 . . ?
C90A C92A H92C 109.5 . . ?
H92A C92A H92B 109.5 . . ?
H92A C92A H92C 109.5 . . ?
H92B C92A H92C 109.5 . . ?
C90A C93A H93A 109.5 . . ?
C90A C93A H93B 109.5 . . ?
C90A C93A H93C 109.5 . . ?
H93A C93A H93B 109.5 . . ?
H93A C93A H93C 109.5 . . ?
H93B C93A H93C 109.5 . . ?
C521 C520 C52 110.1(5) . . ?
C521 C520 C522 110.7(6) . . ?
C521 C520 C523 107.7(5) . . ?
C522 C520 C52 109.9(5) . . ?
C523 C520 C52 112.4(6) . . ?
C523 C520 C522 105.9(5) . . ?
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 . . ?
C541 C540 C54 109.4(6) . . ?
C541 C540 C542 109.4(7) . . ?
C541 C540 C543 109.8(7) . . ?
C542 C540 C54 111.4(6) . . ?
C542 C540 C543 105.8(7) . . ?
C543 C540 C54 111.0(6) . . ?
C540 C541 H54A 109.5 . . ?
C540 C541 H54B 109.5 . . ?
C540 C541 H54C 109.5 . . ?
H54A C541 H54B 109.5 . . ?
H54A C541 H54C 109.5 . . ?
H54B C541 H54C 109.5 . . ?
C540 C542 H54D 109.5 . . ?
C540 C542 H54E 109.5 . . ?
C540 C542 H54F 109.5 . . ?
H54D C542 H54E 109.5 . . ?
H54D C542 H54F 109.5 . . ?
H54E C542 H54F 109.5 . . ?
C540 C543 H54G 109.5 . . ?
C540 C543 H54H 109.5 . . ?
C540 C543 H54I 109.5 . . ?
H54G C543 H54H 109.5 . . ?
H54G C543 H54I 109.5 . . ?
H54H C543 H54I 109.5 . . ?
C62 C620 C623 108.7(5) . . ?
C621 C620 C62 111.4(5) . . ?
C621 C620 C622 106.4(5) . . ?
C621 C620 C623 111.0(5) . . ?
C622 C620 C62 112.4(5) . . ?
C622 C620 C623 107.0(5) . . ?
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 C642 113.0(5) . . ?
C641 C640 C64 109.7(5) . . ?
C641 C640 C642 105.0(6) . . ?
C643 C640 C64 110.1(6) . . ?
C643 C640 C641 111.2(7) . . ?
C643 C640 C642 107.6(6) . . ?
C640 C641 H64A 109.5 . . ?
C640 C641 H64B 109.5 . . ?
C640 C641 H64C 109.5 . . ?
H64A C641 H64B 109.5 . . ?
H64A C641 H64C 109.5 . . ?
H64B C641 H64C 109.5 . . ?
C640 C642 H64D 109.5 . . ?
C640 C642 H64E 109.5 . . ?
C640 C642 H64F 109.5 . . ?
H64D C642 H64E 109.5 . . ?
H64D C642 H64F 109.5 . . ?
H64E C642 H64F 109.5 . . ?
C640 C643 H64G 109.5 . . ?
C640 C643 H64H 109.5 . . ?
C640 C643 H64I 109.5 . . ?
H64G C643 H64H 109.5 . . ?
H64G C643 H64I 109.5 . . ?
H64H C643 H64I 109.5 . . ?
C721 C720 C72 109.1(4) . . ?
C722 C720 C72 110.7(5) . . ?
C722 C720 C721 110.1(5) . . ?
C722 C720 C723 107.8(5) . . ?
C723 C720 C72 112.6(5) . . ?
C723 C720 C721 106.5(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 C741 108.0(6) . . ?
C74 C740 C745 107.2(7) . . ?
C742 C740 C74 110.1(7) . . ?
C742 C740 C741 106.7(10) . . ?
C742 C740 C743 113.5(10) . . ?
C743 C740 C74 113.1(7) . . ?
C743 C740 C741 105.0(9) . . ?
C744 C740 C74 114.2(8) . . ?
C744 C740 C745 105.6(11) . . ?
C746 C740 C74 111.9(8) . . ?
C746 C740 C744 110.2(12) . . ?
C746 C740 C745 107.3(11) . . ?
C740 C741 H74A 109.5 . . ?
C740 C741 H74B 109.5 . . ?
C740 C741 H74C 109.5 . . ?
H74A C741 H74B 109.5 . . ?
H74A C741 H74C 109.5 . . ?
H74B C741 H74C 109.5 . . ?
C740 C742 H74D 109.5 . . ?
C740 C742 H74E 109.5 . . ?
C740 C742 H74F 109.5 . . ?
H74D C742 H74E 109.5 . . ?
H74D C742 H74F 109.5 . . ?
H74E C742 H74F 109.5 . . ?
C740 C743 H74G 109.5 . . ?
C740 C743 H74H 109.5 . . ?
C740 C743 H74I 109.5 . . ?
H74G C743 H74H 109.5 . . ?
H74G C743 H74I 109.5 . . ?
H74H C743 H74I 109.5 . . ?
C740 C744 H74J 109.5 . . ?
C740 C744 H74K 109.5 . . ?
C740 C744 H74L 109.5 . . ?
H74J C744 H74K 109.5 . . ?
H74J C744 H74L 109.5 . . ?
H74K C744 H74L 109.5 . . ?
C740 C745 H74M 109.5 . . ?
C740 C745 H74N 109.5 . . ?
C740 C745 H74O 109.5 . . ?
H74M C745 H74N 109.5 . . ?
H74M C745 H74O 109.5 . . ?
H74N C745 H74O 109.5 . . ?
C740 C746 H74P 109.5 . . ?
C740 C746 H74Q 109.5 . . ?
C740 C746 H74R 109.5 . . ?
H74P C746 H74Q 109.5 . . ?
H74P C746 H74R 109.5 . . ?
H74Q C746 H74R 109.5 . . ?
C82 C820 C821 108.1(5) . . ?
C82 C820 C822 112.9(5) . . ?
C82 C820 C823 112.8(5) . . ?
C822 C820 C821 109.0(5) . . ?
C822 C820 C823 106.5(5) . . ?
C823 C820 C821 107.3(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 . . ?
C841 C840 C84 105.4(17) . . ?
C841 C840 C842 112(2) . . ?
C841 C840 C843 103.7(19) . . ?
C842 C840 C84 110.0(19) . . ?
C843 C840 C84 113.2(16) . . ?
C843 C840 C842 113(2) . . ?
C840 C841 H84A 109.5 . . ?
C840 C841 H84B 109.5 . . ?
C840 C841 H84C 109.5 . . ?
H84A C841 H84B 109.5 . . ?
H84A C841 H84C 109.5 . . ?
H84B C841 H84C 109.5 . . ?
C840 C842 H84D 109.5 . . ?
C840 C842 H84E 109.5 . . ?
C840 C842 H84F 109.5 . . ?
H84D C842 H84E 109.5 . . ?
H84D C842 H84F 109.5 . . ?
H84E C842 H84F 109.5 . . ?
C840 C843 H84G 109.5 . . ?
C840 C843 H84H 109.5 . . ?
C840 C843 H84I 109.5 . . ?
H84G C843 H84H 109.5 . . ?
H84G C843 H84I 109.5 . . ?
H84H C843 H84I 109.5 . . ?
N8 C939 H939 118.3 . . ?
N8 C939 C940 123.3(7) . . ?
C940 C939 H939 118.3 . . ?
C939 C940 H940 120.5 . . ?
C941 C940 C939 119.0(8) . . ?
C941 C940 H940 120.5 . . ?
C940 C941 H941 120.4 . . ?
C942 C941 C940 119.2(8) . . ?
C942 C941 H941 120.4 . . ?
C941 C942 H942 120.8 . . ?
C941 C942 C943 118.5(8) . . ?
C943 C942 H942 120.8 . . ?
N8 C943 C942 123.6(7) . . ?
N8 C943 H943 118.2 . . ?
C942 C943 H943 118.2 . . ?
N9 C944 H944 118.1 . . ?
N9 C944 C945 123.9(7) . . ?
C945 C944 H944 118.1 . . ?
C944 C945 H945 120.6 . . ?
C946 C945 C944 118.8(7) . . ?
C946 C945 H945 120.6 . . ?
C945 C946 H946 121.3 . . ?
C945 C946 C947 117.5(7) . . ?
C947 C946 H946 121.3 . . ?
C946 C947 H947 119.6 . . ?
C946 C947 C948 120.7(7) . . ?
C948 C947 H947 119.6 . . ?
N9 C948 C947 122.6(7) . . ?
N9 C948 H948 118.7 . . ?
C947 C948 H948 118.7 . . ?
N10 C949 H949 118.1 . . ?
N10 C949 C950 123.7(6) . . ?
C950 C949 H949 118.1 . . ?
C949 C950 H950 120.9 . . ?
C949 C950 C951 118.2(7) . . ?
C951 C950 H950 120.9 . . ?
C950 C951 H951 120.1 . . ?
C952 C951 C950 119.8(6) . . ?
C952 C951 H951 120.1 . . ?
C951 C952 H952 121.0 . . ?
C951 C952 C953 118.1(6) . . ?
C953 C952 H952 121.0 . . ?
N10 C953 C952 124.2(7) . . ?
N10 C953 H953 117.9 . . ?
C952 C953 H953 117.9 . . ?
N11 C954 H954 118.4 . . ?
N11 C954 C955 123.2(6) . . ?
C955 C954 H954 118.4 . . ?
C954 C955 H955 120.0 . . ?
C956 C955 C954 120.1(6) . . ?
C956 C955 H955 120.0 . . ?
C955 C956 H956 121.2 . . ?
C955 C956 C957 117.6(6) . . ?
C957 C956 H956 121.2 . . ?
C956 C957 H957 120.6 . . ?
C956 C957 C958 118.9(6) . . ?
C958 C957 H957 120.6 . . ?
N11 C958 C957 124.1(6) . . ?
N11 C958 H958 118.0 . . ?
C957 C958 H958 118.0 . . ?
N12 C959 H959 116.7 . . ?
N12 C959 C960 126.6(11) . . ?
C960 C959 H959 116.7 . . ?
C959 C960 H960 120.7 . . ?
C961 C960 C959 118.5(13) . . ?
C961 C960 H960 120.7 . . ?
C960 C961 H961 120.2 . . ?
C960 C961 C962 119.7(13) . . ?
C962 C961 H961 120.2 . . ?
C961 C962 H962 122.4 . . ?
C963 C962 C961 115.2(13) . . ?
C963 C962 H962 122.4 . . ?
N12 C963 C962 126.2(10) . . ?
N12 C963 H963 116.9 . . ?
C962 C963 H963 116.9 . . ?
N13 C964 H964 118.1 . . ?
N13 C964 C965 123.8(6) . . ?
C965 C964 H964 118.1 . . ?
C964 C965 H965 120.9 . . ?
C966 C965 C964 118.3(7) . . ?
C966 C965 H965 120.9 . . ?
C965 C966 H966 120.4 . . ?
C965 C966 C967 119.2(6) . . ?
C967 C966 H966 120.4 . . ?
C966 C967 H967 120.9 . . ?
C968 C967 C966 118.3(7) . . ?
C968 C967 H967 120.9 . . ?
N13 C968 C967 123.5(7) . . ?
N13 C968 H968 118.2 . . ?
C967 C968 H968 118.2 . . ?
N14 C969 H969 118.2 . . ?
N14 C969 C970 123.6(7) . . ?
C970 C969 H969 118.2 . . ?
C969 C970 H970 120.1 . . ?
C969 C970 C971 119.8(7) . . ?
C971 C970 H970 120.1 . . ?
C970 C971 H971 121.1 . . ?
C970 C971 C972 117.7(6) . . ?
C972 C971 H971 121.1 . . ?
C971 C972 H972 120.6 . . ?
C973 C972 C971 118.7(7) . . ?
C973 C972 H972 120.6 . . ?
N14 C973 C972 124.1(7) . . ?
N14 C973 H973 117.9 . . ?
C972 C973 H973 117.9 . . ?
N15 C974 H974 118.4 . . ?
N15 C974 C975 123.3(6) . . ?
C975 C974 H974 118.4 . . ?
C974 C975 H975 120.5 . . ?
C976 C975 C974 118.9(7) . . ?
C976 C975 H975 120.5 . . ?
C975 C976 H976 120.4 . . ?
C975 C976 C977 119.3(7) . . ?
C977 C976 H976 120.4 . . ?
C976 C977 H977 121.0 . . ?
C976 C977 C978 117.9(7) . . ?
C978 C977 H977 121.0 . . ?
N15 C978 C977 123.8(6) . . ?
N15 C978 H978 118.1 . . ?
C977 C978 H978 118.1 . . ?
Ce3 B3 H3B 63(2) . . ?
Ce3 B3 H3C 63(2) . . ?
Ce3 B3 H3D 85(2) . . ?
Ce3 B3 H3E 165(2) . . ?
H3B B3 H3C 110.4(16) . . ?
H3B B3 H3D 104(4) . . ?
H3B B3 H3E 110.1(16) . . ?
H3C B3 H3D 110.4(15) . . ?
H3C B3 H3E 110.8(14) . . ?
H3D B3 H3E 110.7(15) . . ?
Ce4 B4 H4B 66(2) . . ?
Ce4 B4 H4C 66(2) . . ?
Ce4 B4 H4D 66(2) . . ?
Ce4 B4 H4E 170(3) . . ?
H4B B4 H4C 99(4) . . ?
H4B B4 H4D 102(4) . . ?
H4B B4 H4E 122(4) . . ?
H4C B4 H4D 112(4) . . ?
H4C B4 H4E 107(4) . . ?
H4D B4 H4E 115(4) . . ?
C983 N16 C979 114.5(10) . . ?
N16 C979 H979 118.1 . . ?
C980 C979 N16 123.7(12) . . ?
C980 C979 H979 118.1 . . ?
C979 C980 H980 121.2 . . ?
C981 C980 C979 117.7(14) . . ?
C981 C980 H980 121.2 . . ?
C980 C981 H981 116.2 . . ?
C980 C981 C982 127.5(14) . . ?
C982 C981 H981 116.2 . . ?
C981 C982 H982 122.6 . . ?
C983 C982 C981 114.7(12) . . ?
C983 C982 H982 122.6 . . ?
N16 C983 H983 119.1 . . ?
C982 C983 N16 121.8(10) . . ?
C982 C983 H983 119.1 . . ?
C984 N17 C988 120.0 . . ?
N17 C984 H984 120.0 . . ?
C985 C984 N17 120.0 . . ?
C985 C984 H984 120.0 . . ?
C984 C985 H985 120.0 . . ?
C984 C985 C986 120.0 . . ?
C986 C985 H985 120.0 . . ?
C985 C986 H986 120.0 . . ?
C985 C986 C987 120.0 . . ?
C987 C986 H986 120.0 . . ?
C986 C987 H987 120.0 . . ?
C988 C987 C986 120.0 . . ?
C988 C987 H987 120.0 . . ?
N17 C988 H988 120.0 . . ?
C987 C988 N17 120.0 . . ?
C987 C988 H988 120.0 . . ?
C989 N18 C993 113.7(14) . . ?
N18 C989 H989 118.1 . . ?
C990 C989 N18 123.9(14) . . ?
C990 C989 H989 118.1 . . ?
C989 C990 H990 117.2 . . ?
C989 C990 C991 125.5(15) . . ?
C991 C990 H990 117.2 . . ?
C990 C991 H991 122.6 . . ?
C990 C991 C992 114.7(15) . . ?
C992 C991 H991 122.6 . . ?
C991 C992 H992 117.4 . . ?
C993 C992 C991 125.2(15) . . ?
C993 C992 H992 117.4 . . ?
N18 C993 H993 121.5 . . ?
C992 C993 N18 116.9(13) . . ?
C992 C993 H993 121.5 . . ?
C998 N19 C994 115.8(8) . . ?
N19 C994 H994 117.8 . . ?
N19 C994 C995 124.4(8) . . ?
C995 C994 H994 117.8 . . ?
C994 C995 H995 121.1 . . ?
C996 C995 C994 117.9(8) . . ?
C996 C995 H995 121.1 . . ?
C995 C996 H996 119.8 . . ?
C995 C996 C997 120.3(9) . . ?
C997 C996 H996 119.8 . . ?
C996 C997 H997 121.1 . . ?
C996 C997 C998 117.8(8) . . ?
C998 C997 H997 121.1 . . ?
N19 C998 C997 123.6(8) . . ?
N19 C998 H998 118.2 . . ?
C997 C998 H998 118.2 . . ?
C890 N20 C894 114.2(8) . . ?
N20 C890 H890 118.8 . . ?
C891 C890 N20 122.4(9) . . ?
C891 C890 H890 118.8 . . ?
C890 C891 H891 121.0 . . ?
C890 C891 C892 118.0(10) . . ?
C892 C891 H891 121.0 . . ?
C891 C892 H892 117.2 . . ?
C893 C892 C891 125.7(10) . . ?
C893 C892 H892 117.2 . . ?
C892 C893 H893 123.0 . . ?
C892 C893 C894 113.9(9) . . ?
C894 C893 H893 123.0 . . ?
N20 C894 H894 118.1 . . ?
C893 C894 N20 123.9(9) . . ?
C893 C894 H894 118.1 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 161.9 1.1 ?
2 0.000 0.500 1.000 409.0 78.6 ?
3 0.070 0.908 0.867 7.3 0.4 ?
4 0.101 0.088 0.461 12.6 0.0 ?
5 0.234 0.083 0.070 17.1 0.0 ?
6 0.500 0.500 0.000 125.6 0.0 ?
7 0.766 0.917 0.930 17.1 0.0 ?
8 0.899 0.912 0.539 12.6 0.0 ?
9 0.930 0.092 0.133 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.158
_oxdiff_exptl_absorpt_empirical_full_min 0.879

# start Validation Reply Form

_vrf_PLAT910_p17023              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 64 Note
RESPONSE: The unit cell is reasonable large and these low angle reflections are 
probably missing due to the beamstop.
;
_vrf_PLAT213_p17023              
;
PROBLEM: Atom C843 has ADP max/min Ratio ..... 4.6 prolat
RESPONSE: The disorder of the molecule has had an adverse effect of the data which
require significant displacement parameter restraints. Even tighter
restraints would be required, so it was decided to leave it as it is.
;
_vrf_PLAT220_p17023              
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 9.4 Ratio
RESPONSE: There is a large solvent channel in the structure but as
a result of the twinning/disorder, no clear solvent molecules could be found.
;
_vrf_PLAT221_p17023              
;
PROBLEM: Solv./Anion Resd 2 C Ueq(max)/Ueq(min) Range 10.0 Ratio
RESPONSE:There is a large solvent channel (pyridine) in the structure but as
a result of the twinning/disorder, no clear solvent molecules could be found.
;
_vrf_PLAT242_p17023              
;
PROBLEM: Low ??MainMol?? Ueq as Compared to Neighbors of C540 Check
RESPONSE: The disorder of the molecule has had an adverse effect of the data which
require significant displacement parameter restraints. 
;
_vrf_PLAT250_p17023              
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor .... 4.3 Note
RESPONSE: The disorder of the molecule has had an adverse effect of the data which
require significant displacement parameter restraints. 
;
_vrf_PLAT410_p17023              
;
PROBLEM: Short Intra H...H Contact H1C ..H905 . 1.85 Ang.
RESPONSE: This is due to the solved disorder of the coordinated  
solvent molecule.
;
_vrf_PLAT411_p17023              
;
PROBLEM: Short Inter H...H Contact H941 ..H984 . 1.93 Ang.
RESPONSE: This is due to the solved disorder of the coordinated  
solvent molecule.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1919087'
loop_
_audit_author_name
_audit_author_address
'Kai Wang' 'Georgia Institute of Technology'
_audit_update_record             
;
2019-07-18 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_audit_creation_date             2019-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
amzs@st-andrews.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C144 H204 Ce2 O12), 2(C6 H6)'
_chemical_formula_sum            'C300 H420 Ce4 O24'
_chemical_formula_weight         4970.81
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   16.5331(2)
_cell_length_b                   31.1551(4)
_cell_length_c                   36.0837(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.828(2)
_cell_angle_gamma                90
_cell_volume                     18313.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    86415
_cell_measurement_temperature    93
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      1.79
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull bluish blue'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.901
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5288
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1330
_diffrn_reflns_av_unetI/netI     0.1104
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            253908
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.60
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    0.953
_reflns_Friedel_fraction_max     0.751
_reflns_number_gt                58411
_reflns_number_total             74873
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         3.913
_refine_diff_density_min         -2.639
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 
;
 Flack x determined using 19216 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(5)
_refine_ls_extinction_coef       0.00029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2883
_refine_ls_number_reflns         74873
_refine_ls_number_restraints     3048
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.1112
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          8.074
_refine_ls_shift/su_mean         0.181
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2768
_refine_ls_wR_factor_ref         0.2878
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.430(6)
 0.570(6)
2. 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
3. Restrained distances
 C3C-C2C
 1.45 with sigma of 0.02
 C3C-C4C
 1.45 with sigma of 0.02
 C4C-C5C
 1.45 with sigma of 0.02
 C905-C904
 1.5 with sigma of 0.02
 C628-C625
 1.56 with sigma of 0.02
 C626-C625
 1.56 with sigma of 0.02
 C447-C445
 1.56 with sigma of 0.02
 C446-C445
 1.56 with sigma of 0.02
 C448-C445
 1.56 with sigma of 0.02
 C900-C901
 1.56 with sigma of 0.02
 C902-C901
 1.56 with sigma of 0.02
 C903-C902
 1.56 with sigma of 0.02
 C906-C907 = C905-C906 = C905-C904
 1.56 with sigma of 0.02
 C930-C929 = C930-C931 = C932-C931
 1.56 with sigma of 0.02
 C342-C340 = C340-C341 = C340-C343
 1.55 with sigma of 0.02
 C443-C440 = C441-C440 = C442-C440
 1.55 with sigma of 0.02
 C841-C840 = C842-C840 = C840-C843
 1.55 with sigma of 0.02
 C914-C913
 1.45 with sigma of 0.02
 O18-C907 = O18-C904
 1.45 with sigma of 0.02
 C905-C904 = C905-C906 = C906-C907
 1.46 with sigma of 0.02
 C902-C901 = C900-C901 = C903-C902
 1.45 with sigma of 0.02
 C918-C919
 1.45 with sigma of 0.02
 Ce3-O15
 2.146 with sigma of 0.02
 C918-C917
 1.5 with sigma of 0.02
 C247-C245
 1.55 with sigma of 0.02
 C248-C245
 1.55 with sigma of 0.02
 C246-C245
 1.55 with sigma of 0.02
 C241-C240
 1.55 with sigma of 0.02
 C146-C145
 1.55 with sigma of 0.02
 C145-C147
 1.55 with sigma of 0.02
 C145-C148
 1.55 with sigma of 0.02
 C248-C247 = C247-C246 = C248-C246
 2.55 with sigma of 0.02
 C247-C24A = C24A-C248
 2.65 with sigma of 0.02
 C24A-C246
 2.65 with sigma of 0.02
 C24A-C245
 1.5 with sigma of 0.02
 O14-C21A
 1.45 with sigma of 0.02
 C44A-C445
 1.55 with sigma of 0.02
 C645-C646
 1.55 with sigma of 0.02
 C142-C140
 1.55 with sigma of 0.02
 C547-C545 = C548-C545
 1.55 with sigma of 0.02
 C227-C225
 1.5 with sigma of 0.02
 C225-C228
 1.5 with sigma of 0.02
 C225-C227
 1.5 with sigma of 0.02
 C225-C226
 1.5 with sigma of 0.02
 C243-C240
 1.5 with sigma of 0.02
 C243-C23
 2.8 with sigma of 0.02
 C228-C226
 1.5 with sigma of 0.02
 C23-C243
 2.9 with sigma of 0.02
 C243-C242 = C243-C241
 2.5 with sigma of 0.02
 C241-C242
 2.5 with sigma of 0.02
 C228-C225
 1.5 with sigma of 0.02
 C228-C227
 1.5 with sigma of 0.02
 C227-C225 = C227-C226 = C226-C225
 2.5 with sigma of 0.02
 C22A-C225
 1.5 with sigma of 0.02
 C22A-C228
 2.5 with sigma of 0.02
 C22A-C227
 2.5 with sigma of 0.02
 C22A-C226
 2.5 with sigma of 0.02
 C225-C21A
 2.5 with sigma of 0.02
 C21A-C225 = C225-C23A
 2.5 with sigma of 0.02
 C228-C227 = C227-C226
 2.5 with sigma of 0.02
 C227-C226 = C226-C228
 2.5 with sigma of 0.02
 C226-C228 = C228-C227
 2.5 with sigma of 0.02
 C348-C347
 2.5 with sigma of 0.02
 C226-C228
 2.5 with sigma of 0.02
 C916-C226
 3.3 with sigma of 0.02
 C343-C341 \\sim C341-C342
 with sigma of 0.02
 C341-C342 \\sim C342-C343
 with sigma of 0.02
 C342-C343 \\sim C343-C341
 with sigma of 0.02
 C148-C147 \\sim C147-C146
 with sigma of 0.02
 C147-C146 \\sim C146-C148
 with sigma of 0.02
 C146-C148 \\sim C148-C147
 with sigma of 0.02
 C25A-C245 \\sim C245-C23A
 with sigma of 0.02
 C228-C226 \\sim C226-C227
 with sigma of 0.02
 C227-C228 \\sim C228-C226
 with sigma of 0.02
 C243-C241 \\sim C241-C242
 with sigma of 0.02
 C241-C242 \\sim C242-C243
 with sigma of 0.02
 C242-C241 \\sim C241-C243
 with sigma of 0.02
 C243-C24 \\sim C24-C242
 with sigma of 0.02
 C241-C24 \\sim C24-C242
 with sigma of 0.02
 C241-C24 \\sim C24-C243
 with sigma of 0.02
 C242-C24 \\sim C24-C243
 with sigma of 0.02
 C242-C24 \\sim C24-C241
 with sigma of 0.02
 C25-C240 \\sim C240-C23
 with sigma of 0.02
 C21A-C225 \\sim C225-C23A
 with sigma of 0.02
4. Restrained planarity
 C25A, C20A, C21A, C22A, C23A, C24A, C245
 with sigma of 0.1
 C8BA, C245, C24A, C25A, C20A, C21A, C22A, C23A
 with sigma of 0.1
 C225, C22A, C21A, C23A, C24A
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(C81A) \\sim Ueq, Uanis(C328) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C342) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7.a Ternary CH refined with riding coordinates:
 C1(H1), C1B(H1B), C8(H8), C8B(H8B), C1C(H1C), C1A(H1A), C8C(H8C), C8A(H8A)
7.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), C916(H91M,H91N), C917(H91O,H91P),
 C918(H91Q,H91R), C919(H91S,H91T), C920(H92A,H92B), C921(H92C,H92D), C922(H92E,
 H92F), C924(H92G,H92H), C925(H92I,H92J), C926(H92K,H92L), C927(H92M,H92N),
 C928(H92O,H92P), C929(H92Q,H92R), C930(H93A,H93B), C931(H93C,H93D), C932(H93E,
 H93F)
7.c Aromatic/amide H refined with riding coordinates:
 C3B(H3B), C4B(H4B), C6(H6), C4(H4), C3(H3), C7(H7), C6B(H6B), C7B(H7B),
 C13(H13), C15(H15), C23(H23), C25(H25), C33(H33), C35(H35), C45(H45), C43(H43),
  C55(H55), C53(H53), C63(H63), C65(H65), C73(H73), C75(H75), C83(H83),
 C85(H85), C3A(H3A), C4A(H4A), C6A(H6A), C7A(H7A), C6C(H6C), C4C(H4C), C3C(H3C),
  C7C(H7C), C13A(H13A), C15A(H15A), C23A(H23A), C25A(H25A), C33A(H33A),
 C35A(H35A), C43A(H43A), C45A(H45A), C53A(H53A), C55A(H55A), C63A(H63A),
 C65A(H65A), C73A(H73A), C75A(H75A), C85A(H85A), C83A(H83A), C937(H937),
 C938(H938), C933(H933), C934(H934), C935(H935), C936(H936), C943(H943),
 C944(H944), C939(H939), C940(H940), C941(H941), C942(H942)
7.d Fitted hexagon refined as free rotating group:
 C6(C5,C4,C3,C2,C7), C23(C24,C25,C20,C21,C22), C42(C41,C40,C45,C44,C43),
 C54(C55,C50,C51,C2AA,C53), C83(C82,C81,C80,C85,C84), C2A(C3A,C4A,C5A,C6A,C7A),
 C6C(C5C,C4C,C3C,C2C,C7C), C8BA(C12A,C13A,C14A,C15A,C10A), C23A(C22A,C21A,C20A,
 C25A,C24A), C51A(C52A,C53A,C54A,C55A,C50A), C63A(C62A,C61A,C60A,C65A,C64A),
 C85A(C80A,C81A,C82A,C83A,C84A), C937(C938,C933,C934,C935,C936), C943(C944,C939,
 C940,C941,C942)
7.e Idealised Me refined as rotating group:
 C121(H12A,H12B,H12C), C122(H12D,H12E,H12F), C123(H12G,H12H,H12I), C141(H14A,
 H14B,H14C), C142(H14D,H14E,H14F), C143(H14G,H14H,H14I), C221(H22A,H22B,H22C),
 C222(H22D,H22E,H22F), C223(H22G,H22H,H22I), C241(H24A,H24B,H24C), C242(H24D,
 H24E,H24F), C243(H24G,H24H,H24I), C321(H32A,H32B,H32C), C322(H32D,H32E,H32F),
 C323(H32G,H32H,H32I), C341(H34A,H34B,H34C), C342(H34D,H34E,H34F), C343(H34G,
 H34H,H34I), C421(H42A,H42B,H42C), C422(H42D,H42E,H42F), C423(H42G,H42H,H42I),
 C441(H44A,H44B,H44C), C442(H44D,H44E,H44F), C443(H44G,H44H,H44I), C521(H52A,
 H52B,H52C), C522(H52D,H52E,H52F), C523(H52G,H52H,H52I), C541(H54A,H54B,H54C),
 C542(H54D,H54E,H54F), C543(H54G,H54H,H54I), C621(H62A,H62B,H62C), C622(H62D,
 H62E,H62F), C623(H62G,H62H,H62I), C641(H64A,H64B,H64C), C642(H64D,H64E,H64F),
 C643(H64G,H64H,H64I), C721(H72A,H72B,H72C), C722(H72D,H72E,H72F), C723(H72G,
 H72H,H72I), C741(H74A,H74B,H74C), C742(H74D,H74E,H74F), C743(H74G,H74H,H74I),
 C821(H82A,H82B,H82C), C822(H82D,H82E,H82F), C823(H82G,H82H,H82I), C841(H84A,
 H84B,H84C), C842(H84D,H84E,H84F), C843(H84G,H84H,H84I), C7AA(H7AA,H7AB,H7AC),
 C126(H12J,H12K,H12L), C127(H12M,H12N,H12O), C146(H14J,H14K,H14L), C147(H14M,
 H14N,H14O), C148(H14P,H14Q,H14R), C226(H22J,H22K,H22L), C227(H22M,H22N,H22O),
 C228(H22P,H22Q,H22R), C246(H24J,H24K,H24L), C326(H32J,H32K,H32L), C327(H32M,
 H32N,H32O), C328(H32P,H32Q,H32R), C346(H34J,H34K,H34L), C347(H34M,H34N,H34O),
 C348(H34P,H34Q,H34R), C426(H42J,H42K,H42L), C427(H42M,H42N,H42O), C428(H42P,
 H42Q,H42R), C446(H44J,H44K,H44L), C447(H44M,H44N,H44O), C448(H44P,H44Q,H44R),
 C526(H52J,H52K,H52L), C527(H52M,H52N,H52O), C528(H52P,H52Q,H52R), C546(H54J,
 H54K,H54L), C547(H54M,H54N,H54O), C548(H54P,H54Q,H54R), C626(H62J,H62K,H62L),
 C627(H62M,H62N,H62O), C628(H62P,H62Q,H62R), C646(H64J,H64K,H64L), C647(H64M,
 H64N,H64O), C648(H64P,H64Q,H64R), C726(H72J,H72K,H72L), C727(H72M,H72N,H72O),
 C728(H72P,H72Q,H72R), C746(H74J,H74K,H74L), C747(H74M,H74N,H74O), C748(H74P,
 H74Q,H74R), C826(H82J,H82K,H82L), C827(H82M,H82N,H82O), C828(H82P,H82Q,H82R),
 C846(H84J,H84K,H84L), C847(H84M,H84N,H84O), C848(H84P,H84Q,H84R), C248(H24M,
 H24N,H24O), C247(H24P,H24Q,H24R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.45542(2) 0.96591(2) 0.82449(2) 0.03157(6) Uani 1 1 d . U . . .
Ce2 Ce 0.40663(2) 1.29155(2) 0.70779(2) 0.04403(8) Uani 1 1 d . U . . .
O1 O 0.3031(2) 1.25433(11) 0.71800(11) 0.0445(9) Uani 1 1 d . U . . .
O2 O 0.4284(2) 1.31911(10) 0.76582(11) 0.0419(9) Uani 1 1 d . U . . .
O3 O 0.55404(17) 1.00067(9) 0.80610(10) 0.0338(8) Uani 1 1 d . U . . .
O4 O 0.48253(18) 0.99435(10) 0.88099(10) 0.0338(8) Uani 1 1 d . U . . .
O5 O 0.5164(2) 1.25490(11) 0.72356(9) 0.0405(9) Uani 1 1 d . U . . .
O6 O 0.3884(3) 1.26484(11) 0.65232(10) 0.0438(10) Uani 1 1 d . U . . .
O7 O 0.34430(15) 1.00025(9) 0.81612(9) 0.0271(7) Uani 1 1 d . U . . .
O8 O 0.4275(2) 0.93916(8) 0.76820(9) 0.0313(8) Uani 1 1 d . U . . .
O17 O 0.3039(3) 1.35207(15) 0.69184(14) 0.0837(14) Uani 1 1 d . U . . .
O18 O 0.4971(3) 1.34421(11) 0.67883(11) 0.0563(11) Uani 1 1 d D U . . .
O19 O 0.5704(2) 0.91550(11) 0.85320(10) 0.0402(9) Uani 1 1 d . U . . .
O20 O 0.3722(2) 0.90324(12) 0.84161(11) 0.0454(9) Uani 1 1 d . U . . .
C1 C 0.3769(3) 1.24026(14) 0.79273(16) 0.0348(11) Uani 1 1 d . U . . .
H1 H 0.399664 1.245407 0.769162 0.042 Uiso 1 1 calc R . . . .
C1B C 0.4499(3) 1.18341(13) 0.67747(13) 0.0329(10) Uani 1 1 d . U . . .
H1B H 0.422371 1.205949 0.690662 0.039 Uiso 1 1 calc R . . . .
C2B C 0.4268(4) 1.13888(13) 0.69360(14) 0.0502(12) Uani 1 1 d . U . . .
C3B C 0.4608(4) 1.09950(14) 0.68265(16) 0.0451(13) Uani 1 1 d . U . . .
H3B H 0.501644 1.098839 0.667084 0.054 Uiso 1 1 calc R . . . .
C4B C 0.4286(3) 1.06082(16) 0.69688(17) 0.0423(12) Uani 1 1 d . U . . .
H4B H 0.449493 1.034529 0.689077 0.051 Uiso 1 1 calc R . . . .
C5B C 0.3729(3) 1.05758(16) 0.71977(18) 0.0466(13) Uani 1 1 d . U . . .
C6 C 0.51754(11) 1.14158(7) 0.80589(7) 0.0324(11) Uani 1 1 d . U . . .
H6 H 0.561853 1.131168 0.794789 0.039 Uiso 1 1 calc R . . . .
C5 C 0.49016(15) 1.11811(9) 0.83409(9) 0.0343(10) Uani 1 1 d G U . . .
C4 C 0.42533(19) 1.13334(13) 0.85033(10) 0.0467(13) Uani 1 1 d G U . . .
H4 H 0.406614 1.117295 0.869601 0.056 Uiso 1 1 calc R . . . .
C3 C 0.38788(18) 1.17204(13) 0.83838(12) 0.0842(18) Uani 1 1 d G U . . .
H3 H 0.343569 1.182448 0.849479 0.101 Uiso 1 1 calc R . . . .
C2 C 0.41526(18) 1.19551(9) 0.81018(13) 0.0490(14) Uani 1 1 d G U . . .
C7 C 0.48009(15) 1.18028(8) 0.79394(10) 0.0627(16) Uani 1 1 d G U . . .
H7 H 0.498807 1.196322 0.774666 0.075 Uiso 1 1 calc R . . . .
C6B C 0.3351(2) 1.09747(15) 0.72602(16) 0.0399(13) Uani 1 1 d . U . . .
H6B H 0.288040 1.096678 0.737897 0.048 Uiso 1 1 calc R . . . .
C7B C 0.3619(2) 1.13737(13) 0.71604(11) 0.0232(9) Uani 1 1 d . U . . .
H7B H 0.338423 1.163024 0.723687 0.028 Uiso 1 1 calc R . . . .
C8 C 0.5267(3) 1.07359(15) 0.84839(15) 0.0343(11) Uani 1 1 d . U . . .
H8 H 0.487682 1.051798 0.835133 0.041 Uiso 1 1 calc R . . . .
C8B C 0.3521(3) 1.01916(16) 0.73907(17) 0.0418(12) Uani 1 1 d . U . . .
H8B H 0.396268 1.015922 0.761553 0.050 Uiso 1 1 calc R . . . .
C10 C 0.2869(2) 1.23832(12) 0.78189(15) 0.0308(10) Uani 1 1 d . U . . .
C11 C 0.2514(2) 1.24508(11) 0.74128(15) 0.0298(9) Uani 1 1 d . U . . .
C12 C 0.1681(3) 1.23698(17) 0.72989(17) 0.0434(12) Uani 1 1 d . U . . .
C13 C 0.1174(3) 1.22460(16) 0.75484(19) 0.0544(12) Uani 1 1 d . U . . .
H13 H 0.063128 1.215333 0.745288 0.065 Uiso 1 1 calc R . . . .
C14 C 0.1438(4) 1.2254(3) 0.7931(2) 0.0795(19) Uani 1 1 d . U . . .
C15 C 0.2368(3) 1.23284(17) 0.80740(19) 0.0561(14) Uani 1 1 d . U . . .
H15 H 0.258019 1.233529 0.833578 0.067 Uiso 1 1 calc R . . . .
C23 C 0.45469(15) 1.35346(7) 0.85943(8) 0.0589(14) Uani 1 1 d D U . . .
H23 H 0.471926 1.378873 0.873070 0.071 Uiso 1 1 calc R . . . .
C24 C 0.4301(2) 1.31796(8) 0.87802(9) 0.086(2) Uani 1 1 d DG U . . .
C25 C 0.4048(2) 1.28077(8) 0.85807(11) 0.0549(16) Uani 1 1 d DG U . . .
H25 H 0.388017 1.256504 0.870775 0.066 Uiso 1 1 calc R . . . .
C20 C 0.4042(3) 1.27908(9) 0.81953(11) 0.0400(11) Uani 1 1 d G U . . .
C21 C 0.4289(3) 1.31458(11) 0.80094(8) 0.0602(16) Uani 1 1 d G U . . .
C22 C 0.4541(2) 1.35177(9) 0.82089(8) 0.0519(12) Uani 1 1 d G U . . .
C30 C 0.6061(3) 1.06501(15) 0.83583(15) 0.0376(11) Uani 1 1 d . U . . .
C31 C 0.6166(3) 1.02816(17) 0.81376(19) 0.0528(14) Uani 1 1 d . U . . .
C32 C 0.6898(2) 1.02153(16) 0.80007(16) 0.0394(12) Uani 1 1 d . U . . .
C33 C 0.7521(3) 1.05305(15) 0.80859(18) 0.0452(13) Uani 1 1 d . U . . .
H33 H 0.799223 1.049901 0.797025 0.054 Uiso 1 1 calc R . . . .
C34 C 0.7507(3) 1.08775(18) 0.8320(2) 0.0527(15) Uani 1 1 d . U . . .
C35 C 0.6705(3) 1.09085(16) 0.84599(19) 0.0461(14) Uani 1 1 d . U . . .
H35 H 0.665129 1.113006 0.863489 0.055 Uiso 1 1 calc R . . . .
C42 C 0.51097(13) 1.02062(7) 0.94351(7) 0.0526(15) Uani 1 1 d . U . . .
C41 C 0.50744(18) 1.02564(9) 0.90499(6) 0.0403(12) Uani 1 1 d G U . . .
C40 C 0.5311(2) 1.06425(10) 0.89077(8) 0.0404(12) Uani 1 1 d G U . . .
C45 C 0.5583(2) 1.09784(9) 0.91507(11) 0.0399(11) Uani 1 1 d G U . . .
H45 H 0.574540 1.124229 0.905351 0.048 Uiso 1 1 calc R . . . .
C44 C 0.5619(2) 1.09283(8) 0.95359(10) 0.0567(14) Uani 1 1 d G U . . .
C43 C 0.53819(17) 1.05422(8) 0.96781(7) 0.0541(14) Uani 1 1 d G U . . .
H43 H 0.540601 1.050790 0.994134 0.065 Uiso 1 1 calc R . . . .
C54 C 0.68175(14) 1.16933(8) 0.68722(7) 0.0567(15) Uani 1 1 d . U . . .
C55 C 0.59805(15) 1.16464(9) 0.67438(9) 0.0549(15) Uani 1 1 d G U . . .
H55 H 0.578768 1.142818 0.656677 0.066 Uiso 1 1 calc R . . . .
C50 C 0.54255(15) 1.19188(12) 0.68745(12) 0.0503(13) Uani 1 1 d G U . . .
C51 C 0.5708(2) 1.22381(11) 0.71336(13) 0.0452(12) Uani 1 1 d G U . . .
C2AA C 0.6545(2) 1.22850(10) 0.72620(10) 0.0505(13) Uani 1 1 d G U . . .
C53 C 0.70995(18) 1.20126(9) 0.71313(8) 0.0604(16) Uani 1 1 d G U . . .
H53 H 0.767160 1.204463 0.721906 0.072 Uiso 1 1 calc R . . . .
C60 C 0.4219(5) 1.1913(2) 0.63396(16) 0.0559(16) Uani 1 1 d . U . . .
C61 C 0.3880(4) 1.23422(18) 0.62419(13) 0.0449(13) Uani 1 1 d . U . . .
C62 C 0.3580(4) 1.24192(18) 0.58590(13) 0.0486(14) Uani 1 1 d . U . . .
C63 C 0.3679(4) 1.21177(18) 0.55921(16) 0.0506(15) Uani 1 1 d . U . . .
H63 H 0.347589 1.217574 0.533455 0.061 Uiso 1 1 calc R . . . .
C64 C 0.4077(4) 1.17247(17) 0.56930(15) 0.0451(13) Uani 1 1 d . U . . .
C65 C 0.4287(3) 1.16181(19) 0.60600(15) 0.0450(13) Uani 1 1 d . U . . .
H65 H 0.448349 1.133725 0.612669 0.054 Uiso 1 1 calc R . . . .
C70 C 0.2715(3) 1.01857(15) 0.75416(16) 0.0379(11) Uani 1 1 d . U . . .
C71 C 0.2722(3) 1.01485(16) 0.79207(15) 0.0406(11) Uani 1 1 d . U . . .
C72 C 0.2041(2) 1.02364(12) 0.80850(16) 0.0366(10) Uani 1 1 d . U . . .
C73 C 0.1280(3) 1.03435(14) 0.78373(18) 0.0504(12) Uani 1 1 d . U . . .
H73 H 0.079569 1.038736 0.794142 0.061 Uiso 1 1 calc R . . . .
C74 C 0.1244(3) 1.03833(18) 0.7451(2) 0.0541(13) Uani 1 1 d . U . . .
C75 C 0.2013(3) 1.03263(18) 0.73083(19) 0.0489(14) Uani 1 1 d . U . . .
H75 H 0.203064 1.038668 0.705181 0.059 Uiso 1 1 calc R . . . .
C83 C 0.36853(14) 0.90644(7) 0.66848(7) 0.0466(14) Uani 1 1 d . U . . .
H83 H 0.371382 0.881854 0.653188 0.056 Uiso 1 1 calc R . . . .
C82 C 0.40196(17) 0.90518(8) 0.70652(7) 0.0440(12) Uani 1 1 d G U . . .
C81 C 0.3978(2) 0.94116(10) 0.72890(7) 0.0323(10) Uani 1 1 d G U . . .
C80 C 0.3602(3) 0.97839(9) 0.71324(10) 0.0347(11) Uani 1 1 d G U . . .
C85 C 0.3267(2) 0.97966(8) 0.67520(10) 0.081(2) Uani 1 1 d G U . . .
H85 H 0.301023 1.005107 0.664495 0.097 Uiso 1 1 calc R . . . .
C84 C 0.33091(18) 0.94368(8) 0.65282(8) 0.0593(17) Uani 1 1 d G U . . .
C120 C 0.1336(4) 1.23880(19) 0.68425(19) 0.0553(14) Uani 1 1 d . U . . .
C121 C 0.0391(4) 1.2241(2) 0.6752(3) 0.093(3) Uani 1 1 d . U . . .
H12A H 0.006954 1.241248 0.690320 0.140 Uiso 1 1 calc GR . . . .
H12B H 0.034858 1.193691 0.681448 0.140 Uiso 1 1 calc GR . . . .
H12C H 0.017736 1.228551 0.648465 0.140 Uiso 1 1 calc GR . . . .
C122 C 0.1793(5) 1.2056(2) 0.6651(2) 0.076(2) Uani 1 1 d . U . . .
H12D H 0.236903 1.204847 0.677322 0.114 Uiso 1 1 calc GR . . . .
H12E H 0.176037 1.213253 0.638515 0.114 Uiso 1 1 calc GR . . . .
H12F H 0.154376 1.177347 0.666991 0.114 Uiso 1 1 calc GR . . . .
C123 C 0.1326(3) 1.2808(2) 0.66872(19) 0.0566(16) Uani 1 1 d . U . . .
H12G H 0.189047 1.290736 0.669328 0.085 Uiso 1 1 calc GR . . . .
H12H H 0.104297 1.300428 0.683508 0.085 Uiso 1 1 calc GR . . . .
H12I H 0.103661 1.280313 0.642650 0.085 Uiso 1 1 calc GR . . . .
C140 C 0.0839(4) 1.2124(3) 0.8201(2) 0.091(2) Uani 1 1 d D U . . .
C141 C 0.0121(3) 1.2354(3) 0.8170(2) 0.085(2) Uani 1 1 d . U . . .
H14A H -0.033221 1.218309 0.803419 0.127 Uiso 1 1 calc GR . . . .
H14B H 0.017342 1.262072 0.803112 0.127 Uiso 1 1 calc GR . . . .
H14C H 0.000991 1.242353 0.842115 0.127 Uiso 1 1 calc GR . . . .
C142 C 0.1333(6) 1.1955(4) 0.8569(2) 0.105(3) Uani 1 1 d D U . . .
H14D H 0.185102 1.183276 0.852031 0.157 Uiso 1 1 calc GR . . . .
H14E H 0.101599 1.173228 0.867193 0.157 Uiso 1 1 calc GR . . . .
H14F H 0.144814 1.219075 0.874971 0.157 Uiso 1 1 calc GR . . . .
C143 C 0.0632(3) 1.1595(3) 0.8127(3) 0.088(2) Uani 1 1 d . U . . .
H14G H 0.105107 1.146636 0.799995 0.132 Uiso 1 1 calc GR . . . .
H14H H 0.009114 1.156228 0.796990 0.132 Uiso 1 1 calc GR . . . .
H14I H 0.063552 1.145181 0.836913 0.132 Uiso 1 1 calc GR . . . .
C220 C 0.4963(3) 1.39280(16) 0.8090(2) 0.0504(14) Uani 1 1 d . U . . .
C221 C 0.4371(3) 1.4167(2) 0.78145(18) 0.0569(16) Uani 1 1 d . U . . .
H22A H 0.395140 1.429566 0.794140 0.085 Uiso 1 1 calc GR . . . .
H22B H 0.410848 1.396979 0.761827 0.085 Uiso 1 1 calc GR . . . .
H22C H 0.465820 1.439309 0.770037 0.085 Uiso 1 1 calc GR . . . .
C222 C 0.5696(4) 1.3770(2) 0.7929(2) 0.0657(19) Uani 1 1 d . U . . .
H22D H 0.554233 1.351341 0.777598 0.099 Uiso 1 1 calc GR . . . .
H22E H 0.614381 1.369880 0.813501 0.099 Uiso 1 1 calc GR . . . .
H22F H 0.587814 1.399488 0.777224 0.099 Uiso 1 1 calc GR . . . .
C223 C 0.5332(3) 1.42316(18) 0.84103(19) 0.0500(15) Uani 1 1 d . U . . .
H22G H 0.591725 1.416853 0.848623 0.075 Uiso 1 1 calc GR . . . .
H22H H 0.504955 1.419038 0.862545 0.075 Uiso 1 1 calc GR . . . .
H22I H 0.526367 1.452957 0.832347 0.075 Uiso 1 1 calc GR . . . .
C240 C 0.4490(6) 1.3218(3) 0.9279(3) 0.155(3) Uani 1 1 d D U . . .
C241 C 0.3696(4) 1.3206(3) 0.9439(2) 0.319(9) Uani 1 1 d D U . . .
H24A H 0.346538 1.291550 0.941401 0.479 Uiso 1 1 calc GR . . . .
H24B H 0.330132 1.340862 0.930150 0.479 Uiso 1 1 calc GR . . . .
H24C H 0.380945 1.328615 0.970578 0.479 Uiso 1 1 calc GR . . . .
C242 C 0.5122(5) 1.2928(2) 0.9466(3) 0.260(6) Uani 1 1 d D U . . .
H24D H 0.549300 1.285061 0.929196 0.389 Uiso 1 1 calc GR . . . .
H24E H 0.486400 1.266831 0.954490 0.389 Uiso 1 1 calc GR . . . .
H24F H 0.543443 1.307093 0.968714 0.389 Uiso 1 1 calc GR . . . .
C243 C 0.4827(5) 1.37025(18) 0.93753(18) 0.309(8) Uani 1 1 d D U . . .
H24G H 0.468596 1.388368 0.915160 0.463 Uiso 1 1 calc GR . . . .
H24H H 0.542514 1.369585 0.945237 0.463 Uiso 1 1 calc GR . . . .
H24I H 0.457447 1.381996 0.958007 0.463 Uiso 1 1 calc GR . . . .
C320 C 0.6958(3) 0.98967(18) 0.76633(17) 0.0496(13) Uani 1 1 d . U . . .
C321 C 0.6968(3) 0.94516(17) 0.78694(17) 0.0462(14) Uani 1 1 d . U . . .
H32A H 0.656365 0.945441 0.803861 0.069 Uiso 1 1 calc GR . . . .
H32B H 0.751619 0.940005 0.801532 0.069 Uiso 1 1 calc GR . . . .
H32C H 0.683205 0.922296 0.768267 0.069 Uiso 1 1 calc GR . . . .
C322 C 0.7798(3) 0.99131(19) 0.7528(2) 0.0664(17) Uani 1 1 d . U . . .
H32D H 0.823789 0.984946 0.773887 0.100 Uiso 1 1 calc GR . . . .
H32E H 0.788179 1.020008 0.742959 0.100 Uiso 1 1 calc GR . . . .
H32F H 0.780530 0.970000 0.732834 0.100 Uiso 1 1 calc GR . . . .
C323 C 0.6372(4) 0.9973(2) 0.73386(19) 0.0646(17) Uani 1 1 d . U . . .
H32G H 0.629589 1.028272 0.730159 0.097 Uiso 1 1 calc GR . . . .
H32H H 0.584847 0.984092 0.736853 0.097 Uiso 1 1 calc GR . . . .
H32I H 0.656234 0.984760 0.711974 0.097 Uiso 1 1 calc GR . . . .
C340 C 0.8172(3) 1.11757(17) 0.83583(17) 0.0640(16) Uani 1 1 d D U . . .
C341 C 0.8013(5) 1.1543(2) 0.8626(2) 0.107(3) Uani 1 1 d D U . . .
H34A H 0.802964 1.142891 0.887978 0.161 Uiso 1 1 calc GR . . . .
H34B H 0.747181 1.166939 0.853588 0.161 Uiso 1 1 calc GR . . . .
H34C H 0.843637 1.176427 0.863027 0.161 Uiso 1 1 calc GR . . . .
C342 C 0.8965(3) 1.09493(19) 0.8549(2) 0.081(2) Uani 1 1 d D U . . .
H34D H 0.917737 1.077008 0.836354 0.122 Uiso 1 1 calc GR . . . .
H34E H 0.884510 1.076892 0.875492 0.122 Uiso 1 1 calc GR . . . .
H34F H 0.937666 1.116514 0.864793 0.122 Uiso 1 1 calc GR . . . .
C343 C 0.8361(6) 1.13889(19) 0.79950(18) 0.113(3) Uani 1 1 d D U . . .
H34G H 0.852445 1.116821 0.782891 0.169 Uiso 1 1 calc GR . . . .
H34H H 0.880772 1.159649 0.805989 0.169 Uiso 1 1 calc GR . . . .
H34I H 0.786914 1.153695 0.786605 0.169 Uiso 1 1 calc GR . . . .
C420 C 0.4793(4) 0.9780(2) 0.96210(17) 0.0554(15) Uani 1 1 d . U . . .
C421 C 0.5383(4) 0.93957(18) 0.95140(17) 0.0547(15) Uani 1 1 d . U . . .
H42A H 0.595846 0.946879 0.960705 0.082 Uiso 1 1 calc GR . . . .
H42B H 0.529928 0.936044 0.924025 0.082 Uiso 1 1 calc GR . . . .
H42C H 0.524622 0.912709 0.963048 0.082 Uiso 1 1 calc GR . . . .
C422 C 0.3938(5) 0.9660(2) 0.94303(18) 0.0671(19) Uani 1 1 d . U . . .
H42D H 0.396119 0.953378 0.918373 0.101 Uiso 1 1 calc GR . . . .
H42E H 0.359285 0.991802 0.939779 0.101 Uiso 1 1 calc GR . . . .
H42F H 0.370335 0.945171 0.958562 0.101 Uiso 1 1 calc GR . . . .
C423 C 0.4916(4) 0.9778(3) 1.00423(17) 0.0671(19) Uani 1 1 d . U . . .
H42G H 0.550272 0.980283 1.014396 0.101 Uiso 1 1 calc GR . . . .
H42H H 0.470302 0.950972 1.012939 0.101 Uiso 1 1 calc GR . . . .
H42I H 0.462198 1.002158 1.012911 0.101 Uiso 1 1 calc GR . . . .
C440 C 0.6032(4) 1.1322(2) 0.98013(18) 0.0764(18) Uani 1 1 d D U . . .
C441 C 0.5875(5) 1.11908(19) 1.02028(17) 0.0664(19) Uani 1 1 d D U . . .
H44A H 0.639561 1.110923 1.035979 0.100 Uiso 1 1 calc GR . . . .
H44B H 0.549457 1.094715 1.018143 0.100 Uiso 1 1 calc GR . . . .
H44C H 0.563582 1.143419 1.031816 0.100 Uiso 1 1 calc GR . . . .
C442 C 0.6962(4) 1.1348(5) 0.9778(3) 0.140(4) Uani 1 1 d D U . . .
H44D H 0.709304 1.113399 0.959793 0.210 Uiso 1 1 calc GR . . . .
H44E H 0.728649 1.128985 1.002653 0.210 Uiso 1 1 calc GR . . . .
H44F H 0.709104 1.163517 0.969499 0.210 Uiso 1 1 calc GR . . . .
C443 C 0.5612(4) 1.17551(17) 0.96878(14) 0.0618(16) Uani 1 1 d D U . . .
H44G H 0.508124 1.176612 0.977410 0.093 Uiso 1 1 calc GR . . . .
H44H H 0.552520 1.178514 0.941354 0.093 Uiso 1 1 calc GR . . . .
H44I H 0.596153 1.198954 0.980368 0.093 Uiso 1 1 calc GR . . . .
C520 C 0.6904(4) 1.26603(19) 0.7606(2) 0.0555(15) Uani 1 1 d . U . . .
C521 C 0.7876(4) 1.2598(2) 0.7716(2) 0.072(2) Uani 1 1 d . U . . .
H52A H 0.813020 1.263687 0.749248 0.108 Uiso 1 1 calc GR . . . .
H52B H 0.799507 1.230915 0.781794 0.108 Uiso 1 1 calc GR . . . .
H52C H 0.809787 1.281134 0.790683 0.108 Uiso 1 1 calc GR . . . .
C522 C 0.6452(5) 1.2625(3) 0.7943(2) 0.077(2) Uani 1 1 d . U . . .
H52D H 0.640238 1.232195 0.800863 0.116 Uiso 1 1 calc GR . . . .
H52E H 0.590276 1.275082 0.787624 0.116 Uiso 1 1 calc GR . . . .
H52F H 0.676078 1.277912 0.815793 0.116 Uiso 1 1 calc GR . . . .
C523 C 0.6790(3) 1.31141(19) 0.7419(2) 0.0551(16) Uani 1 1 d . U . . .
H52G H 0.623018 1.321606 0.742142 0.083 Uiso 1 1 calc GR . . . .
H52H H 0.688442 1.309571 0.715849 0.083 Uiso 1 1 calc GR . . . .
H52I H 0.718386 1.331498 0.755950 0.083 Uiso 1 1 calc GR . . . .
C540 C 0.7338(3) 1.13842(16) 0.66875(18) 0.0519(13) Uani 1 1 d . U . . .
C541 C 0.8293(3) 1.1474(2) 0.68350(15) 0.0468(14) Uani 1 1 d . U . . .
H54A H 0.857365 1.120149 0.690686 0.070 Uiso 1 1 calc GR . . . .
H54B H 0.835354 1.166464 0.705370 0.070 Uiso 1 1 calc GR . . . .
H54C H 0.853479 1.160920 0.663462 0.070 Uiso 1 1 calc GR . . . .
C542 C 0.7303(4) 1.09528(18) 0.6863(2) 0.0821(16) Uani 1 1 d . U . . .
H54D H 0.673091 1.088143 0.687569 0.123 Uiso 1 1 calc GR . . . .
H54E H 0.762573 1.095598 0.711700 0.123 Uiso 1 1 calc GR . . . .
H54F H 0.752783 1.073743 0.671042 0.123 Uiso 1 1 calc GR . . . .
C543 C 0.7186(5) 1.1334(3) 0.6273(2) 0.081(2) Uani 1 1 d . U . . .
H54G H 0.677961 1.154585 0.616044 0.122 Uiso 1 1 calc GR . . . .
H54H H 0.697764 1.104407 0.620760 0.122 Uiso 1 1 calc GR . . . .
H54I H 0.769963 1.137753 0.617712 0.122 Uiso 1 1 calc GR . . . .
C620 C 0.3219(4) 1.28620(19) 0.5685(2) 0.0601(16) Uani 1 1 d . U . . .
C621 C 0.3862(4) 1.32505(18) 0.58094(16) 0.0561(16) Uani 1 1 d . U . . .
H62A H 0.362616 1.352052 0.570118 0.084 Uiso 1 1 calc GR . . . .
H62B H 0.437588 1.319221 0.571761 0.084 Uiso 1 1 calc GR . . . .
H62C H 0.397219 1.327333 0.608425 0.084 Uiso 1 1 calc GR . . . .
C622 C 0.2961(7) 1.2903(2) 0.5280(2) 0.092(3) Uani 1 1 d . U . . .
H62D H 0.338716 1.305254 0.517229 0.138 Uiso 1 1 calc GR . . . .
H62E H 0.244828 1.306720 0.522875 0.138 Uiso 1 1 calc GR . . . .
H62F H 0.287271 1.261692 0.516796 0.138 Uiso 1 1 calc GR . . . .
C623 C 0.2460(4) 1.29568(19) 0.58721(19) 0.0635(16) Uani 1 1 d . U . . .
H62G H 0.255877 1.284958 0.613124 0.095 Uiso 1 1 calc GR . . . .
H62H H 0.197665 1.281340 0.572982 0.095 Uiso 1 1 calc GR . . . .
H62I H 0.236323 1.326709 0.587314 0.095 Uiso 1 1 calc GR . . . .
C640 C 0.4143(5) 1.1397(2) 0.53871(18) 0.0678(16) Uani 1 1 d . U . . .
C641 C 0.4974(6) 1.1516(3) 0.5199(2) 0.099(2) Uani 1 1 d . U . . .
H64A H 0.538153 1.128657 0.525785 0.148 Uiso 1 1 calc GR . . . .
H64B H 0.520929 1.178755 0.530397 0.148 Uiso 1 1 calc GR . . . .
H64C H 0.481789 1.154288 0.492572 0.148 Uiso 1 1 calc GR . . . .
C642 C 0.3295(5) 1.1333(2) 0.5085(2) 0.076(2) Uani 1 1 d . U . . .
H64D H 0.292635 1.157563 0.510373 0.114 Uiso 1 1 calc GR . . . .
H64E H 0.302732 1.106584 0.514119 0.114 Uiso 1 1 calc GR . . . .
H64F H 0.342294 1.131945 0.483030 0.114 Uiso 1 1 calc GR . . . .
C643 C 0.4405(4) 1.0966(2) 0.55493(17) 0.0597(16) Uani 1 1 d . U . . .
H64G H 0.444793 1.097547 0.582342 0.090 Uiso 1 1 calc GR . . . .
H64H H 0.494057 1.089158 0.548514 0.090 Uiso 1 1 calc GR . . . .
H64I H 0.399942 1.074962 0.544531 0.090 Uiso 1 1 calc GR . . . .
C720 C 0.1974(3) 1.02108(18) 0.84868(18) 0.0471(12) Uani 1 1 d . U . . .
C721 C 0.2663(3) 1.05140(19) 0.87253(17) 0.0475(14) Uani 1 1 d . U . . .
H72A H 0.255309 1.081407 0.865217 0.071 Uiso 1 1 calc GR . . . .
H72B H 0.320601 1.043171 0.867464 0.071 Uiso 1 1 calc GR . . . .
H72C H 0.264985 1.048066 0.899428 0.071 Uiso 1 1 calc GR . . . .
C722 C 0.2198(3) 0.97764(19) 0.86660(16) 0.0471(14) Uani 1 1 d . U . . .
H72D H 0.223385 0.979891 0.893924 0.071 Uiso 1 1 calc GR . . . .
H72E H 0.272917 0.968397 0.860806 0.071 Uiso 1 1 calc GR . . . .
H72F H 0.177583 0.956604 0.856650 0.071 Uiso 1 1 calc GR . . . .
C723 C 0.1152(3) 1.0385(3) 0.8598(3) 0.094(2) Uani 1 1 d . U . . .
H72G H 0.116262 1.033893 0.886787 0.140 Uiso 1 1 calc GR . . . .
H72H H 0.068427 1.023118 0.845442 0.140 Uiso 1 1 calc GR . . . .
H72I H 0.109949 1.069227 0.854229 0.140 Uiso 1 1 calc GR . . . .
C740 C 0.0461(3) 1.0562(2) 0.7195(2) 0.0605(16) Uani 1 1 d . U . . .
C741 C 0.0244(10) 1.0231(3) 0.6778(3) 0.150(4) Uani 1 1 d . U . . .
H74A H 0.076043 1.012693 0.671237 0.225 Uiso 1 1 calc GR . . . .
H74B H -0.005188 1.040086 0.656968 0.225 Uiso 1 1 calc GR . . . .
H74C H -0.009427 0.998599 0.682717 0.225 Uiso 1 1 calc GR . . . .
C742 C 0.0633(5) 1.1079(3) 0.7032(2) 0.085(2) Uani 1 1 d . U . . .
H74D H 0.105575 1.122328 0.721292 0.128 Uiso 1 1 calc GR . . . .
H74E H 0.012270 1.124502 0.700246 0.128 Uiso 1 1 calc GR . . . .
H74F H 0.081809 1.105825 0.678827 0.128 Uiso 1 1 calc GR . . . .
C743 C -0.0275(4) 1.0523(3) 0.7351(3) 0.100(2) Uani 1 1 d . U . . .
H74G H -0.017828 1.063291 0.760972 0.150 Uiso 1 1 calc GR . . . .
H74H H -0.043652 1.022072 0.735193 0.150 Uiso 1 1 calc GR . . . .
H74I H -0.071386 1.068957 0.719927 0.150 Uiso 1 1 calc GR . . . .
C820 C 0.4596(2) 0.86641(15) 0.72280(15) 0.0368(11) Uani 1 1 d . U . . .
C821 C 0.5473(3) 0.8787(2) 0.7380(2) 0.0620(19) Uani 1 1 d . U . . .
H82A H 0.548611 0.897885 0.759620 0.093 Uiso 1 1 calc GR . . . .
H82B H 0.571024 0.893359 0.718370 0.093 Uiso 1 1 calc GR . . . .
H82C H 0.579209 0.852766 0.745934 0.093 Uiso 1 1 calc GR . . . .
C822 C 0.4152(3) 0.84261(17) 0.75293(17) 0.0488(14) Uani 1 1 d . U . . .
H82D H 0.363945 0.829603 0.740157 0.073 Uiso 1 1 calc GR . . . .
H82E H 0.402942 0.863414 0.771576 0.073 Uiso 1 1 calc GR . . . .
H82F H 0.451320 0.820173 0.765556 0.073 Uiso 1 1 calc GR . . . .
C823 C 0.4547(5) 0.8298(2) 0.6918(2) 0.0727(19) Uani 1 1 d . U . . .
H82G H 0.477774 0.840438 0.670290 0.109 Uiso 1 1 calc GR . . . .
H82H H 0.397199 0.821591 0.683453 0.109 Uiso 1 1 calc GR . . . .
H82I H 0.485965 0.804690 0.702563 0.109 Uiso 1 1 calc GR . . . .
C840 C 0.2773(4) 0.9464(2) 0.60834(18) 0.0764(19) Uani 1 1 d D U . . .
C841 C 0.1810(4) 0.9491(2) 0.60778(16) 0.0640(17) Uani 1 1 d D U . . .
H84A H 0.167547 0.976745 0.618137 0.096 Uiso 1 1 calc GR . . . .
H84B H 0.164186 0.925757 0.623029 0.096 Uiso 1 1 calc GR . . . .
H84C H 0.151988 0.946394 0.581836 0.096 Uiso 1 1 calc GR . . . .
C842 C 0.2945(5) 0.9037(2) 0.58744(17) 0.077(2) Uani 1 1 d D U . . .
H84D H 0.245990 0.885193 0.584704 0.115 Uiso 1 1 calc GR . . . .
H84E H 0.341474 0.888753 0.602135 0.115 Uiso 1 1 calc GR . . . .
H84F H 0.306835 0.910736 0.562518 0.115 Uiso 1 1 calc GR . . . .
C843 C 0.3129(4) 0.9861(2) 0.59242(17) 0.0697(18) Uani 1 1 d D U . . .
H84G H 0.368005 0.979590 0.587420 0.104 Uiso 1 1 calc GR . . . .
H84H H 0.315986 1.009587 0.610640 0.104 Uiso 1 1 calc GR . . . .
H84I H 0.277482 0.994556 0.568946 0.104 Uiso 1 1 calc GR . . . .
C900 C 0.2960(4) 1.3849(2) 0.6623(2) 0.105(2) Uani 1 1 d D U . . .
H90A H 0.299534 1.372597 0.637370 0.126 Uiso 1 1 calc R . . . .
H90B H 0.336985 1.408159 0.668350 0.126 Uiso 1 1 calc R . . . .
C901 C 0.2086(4) 1.4001(2) 0.66497(17) 0.100(2) Uani 1 1 d D U . . .
H90C H 0.196579 1.427841 0.651890 0.120 Uiso 1 1 calc R . . . .
H90D H 0.167539 1.378659 0.653563 0.120 Uiso 1 1 calc R . . . .
C902 C 0.2074(4) 1.40471(16) 0.70639(15) 0.0732(17) Uani 1 1 d D U . . .
H90E H 0.235402 1.431369 0.716555 0.088 Uiso 1 1 calc R . . . .
H90F H 0.150611 1.404625 0.711661 0.088 Uiso 1 1 calc R . . . .
C903 C 0.2538(3) 1.36562(15) 0.72223(16) 0.0467(14) Uani 1 1 d D U . . .
H90G H 0.215562 1.342518 0.726812 0.056 Uiso 1 1 calc R . . . .
H90H H 0.290441 1.372442 0.746170 0.056 Uiso 1 1 calc R . . . .
C904 C 0.5089(3) 1.39062(18) 0.6853(3) 0.096(2) Uani 1 1 d D U . . .
H90I H 0.503478 1.398481 0.711328 0.115 Uiso 1 1 calc R . . . .
H90J H 0.468991 1.407468 0.667441 0.115 Uiso 1 1 calc R . . . .
C905 C 0.5952(4) 1.3976(2) 0.6784(2) 0.121(3) Uani 1 1 d D U . . .
H90K H 0.603830 1.427534 0.670843 0.145 Uiso 1 1 calc R . . . .
H90L H 0.636104 1.390324 0.700930 0.145 Uiso 1 1 calc R . . . .
C906 C 0.5988(6) 1.3667(2) 0.6468(2) 0.113(3) Uani 1 1 d D U . . .
H90M H 0.656601 1.360085 0.645082 0.136 Uiso 1 1 calc R . . . .
H90N H 0.572089 1.379358 0.622626 0.136 Uiso 1 1 calc R . . . .
C907 C 0.5538(4) 1.3259(2) 0.65524(19) 0.0711(19) Uani 1 1 d D U . . .
H90O H 0.523663 1.312582 0.632005 0.085 Uiso 1 1 calc R . . . .
H90P H 0.591650 1.304603 0.669249 0.085 Uiso 1 1 calc R . . . .
C908 C 0.6425(3) 0.93575(16) 0.87396(18) 0.0454(15) Uani 1 1 d . U . . .
H90Q H 0.627810 0.955094 0.893537 0.055 Uiso 1 1 calc R . . . .
H90R H 0.671520 0.952560 0.856979 0.055 Uiso 1 1 calc R . . . .
C909 C 0.6962(4) 0.8984(2) 0.8919(2) 0.0872(19) Uani 1 1 d . U . . .
H90S H 0.755203 0.905985 0.896248 0.105 Uiso 1 1 calc R . . . .
H90T H 0.680251 0.889087 0.915857 0.105 Uiso 1 1 calc R . . . .
C910 C 0.6805(5) 0.8720(2) 0.8682(3) 0.081(2) Uani 1 1 d . U . . .
H91A H 0.693977 0.843281 0.879253 0.097 Uiso 1 1 calc R . . . .
H91B H 0.714718 0.876801 0.848564 0.097 Uiso 1 1 calc R . . . .
C911 C 0.5945(5) 0.8731(2) 0.8510(2) 0.077(2) Uani 1 1 d . U . . .
H91C H 0.587309 0.863558 0.824504 0.092 Uiso 1 1 calc R . . . .
H91D H 0.561739 0.854164 0.864818 0.092 Uiso 1 1 calc R . . . .
C912 C 0.3848(4) 0.87616(18) 0.87436(18) 0.0535(15) Uani 1 1 d . U . . .
H91E H 0.349290 0.884699 0.892583 0.064 Uiso 1 1 calc R . . . .
H91F H 0.442913 0.876266 0.886984 0.064 Uiso 1 1 calc R . . . .
C913 C 0.3604(4) 0.8338(2) 0.8570(2) 0.073(2) Uani 1 1 d D U . . .
H91G H 0.404306 0.822021 0.844375 0.087 Uiso 1 1 calc R . . . .
H91H H 0.349074 0.813010 0.876227 0.087 Uiso 1 1 calc R . . . .
C914 C 0.2849(4) 0.8423(2) 0.8292(2) 0.0663(19) Uani 1 1 d D U . . .
H91I H 0.235354 0.841461 0.841147 0.080 Uiso 1 1 calc R . . . .
H91J H 0.278627 0.821258 0.808285 0.080 Uiso 1 1 calc R . . . .
C915 C 0.3016(3) 0.89123(17) 0.81420(18) 0.0487(14) Uani 1 1 d . U . . .
H91K H 0.314378 0.890866 0.788368 0.058 Uiso 1 1 calc R . . . .
H91L H 0.254373 0.910481 0.815096 0.058 Uiso 1 1 calc R . . . .
Ce3 Ce -0.01798(2) 1.79395(2) 0.72533(2) 0.04350(8) Uani 1 1 d D U . . .
Ce4 Ce 0.02706(2) 1.46391(2) 0.82134(2) 0.06793(12) Uani 1 1 d . U . . .
O9AA O -0.1178(2) 1.75856(11) 0.74126(13) 0.0516(11) Uani 1 1 d . U . . .
O9 O 0.0451(2) 1.48755(12) 0.87674(15) 0.0658(11) Uani 1 1 d . U . . .
O10 O -0.08429(19) 1.50058(11) 0.80815(13) 0.0552(11) Uani 1 1 d . U . . .
O11 O 0.01266(18) 1.81756(10) 0.78286(10) 0.0345(8) Uani 1 1 d . U . . .
O12 O 0.09630(19) 1.75861(11) 0.73003(11) 0.0406(9) Uani 1 1 d . U . . .
O13 O 0.1307(3) 1.50243(12) 0.80918(14) 0.0681(11) Uani 1 1 d . U . . .
O14 O 0.0085(2) 1.43836(10) 0.76306(14) 0.0669(11) Uani 1 1 d D U . . .
O15 O -0.0509(3) 1.76989(13) 0.66827(12) 0.0554(12) Uani 1 1 d D U . . .
O21 O -0.0517(3) 1.40907(12) 0.84970(17) 0.0795(14) Uani 1 1 d . U . . .
O22 O 0.1230(3) 1.39924(14) 0.83034(15) 0.0736(13) Uani 1 1 d . U . . .
O23 O 0.0668(3) 1.85632(12) 0.71151(13) 0.0534(11) Uani 1 1 d . U . . .
O24 O -0.1300(3) 1.84273(13) 0.69685(14) 0.0644(13) Uani 1 1 d . U . . .
C1C C -0.0170(4) 1.5704(2) 0.8601(2) 0.0619(15) Uani 1 1 d . U . . .
H1C H 0.009429 1.549322 0.844953 0.074 Uiso 1 1 calc R . . . .
C1A C 0.0464(4) 1.51972(19) 0.7342(3) 0.0693(18) Uani 1 1 d . U . . .
H1A H 0.025319 1.509226 0.757000 0.083 Uiso 1 1 calc R . . . .
C2A C 0.01158(19) 1.56506(10) 0.72788(12) 0.085(2) Uani 1 1 d . U . . .
C3A C 0.0375(3) 1.58935(12) 0.69979(13) 0.092(2) Uani 1 1 d G U . . .
H3A H 0.080216 1.579027 0.687578 0.110 Uiso 1 1 calc R . . . .
C4A C 0.0009(4) 1.62875(13) 0.68957(15) 0.090(2) Uani 1 1 d G U . . .
H4A H 0.018669 1.645357 0.670375 0.108 Uiso 1 1 calc R . . . .
C5A C -0.0615(3) 1.64387(12) 0.70744(18) 0.0711(18) Uani 1 1 d G U . . .
C6A C -0.0875(3) 1.61957(14) 0.73553(18) 0.080(2) Uani 1 1 d G U . . .
H6A H -0.130169 1.629902 0.747746 0.096 Uiso 1 1 calc R . . . .
C7A C -0.0509(2) 1.58017(13) 0.74575(14) 0.090(2) Uani 1 1 d G U . . .
H7A H -0.068623 1.563572 0.764950 0.108 Uiso 1 1 calc R . . . .
C6C C 0.09735(15) 1.65793(9) 0.81308(8) 0.118(3) Uani 1 1 d . U . . .
H6C H 0.137393 1.659631 0.797126 0.141 Uiso 1 1 calc R . . . .
C5C C 0.0624(2) 1.69520(9) 0.82445(11) 0.0535(14) Uani 1 1 d DG U . . .
C4C C 0.0038(2) 1.69271(13) 0.84779(13) 0.102(2) Uani 1 1 d DG U . . .
H4C H -0.020068 1.718185 0.855570 0.122 Uiso 1 1 calc R . . . .
C3C C -0.0198(3) 1.65294(16) 0.85976(14) 0.087(2) Uani 1 1 d DG U . . .
H3C H -0.059865 1.651231 0.875711 0.104 Uiso 1 1 calc R . . . .
C2C C 0.0151(2) 1.61566(13) 0.84838(13) 0.0454(12) Uani 1 1 d DG U . . .
C7C C 0.07371(19) 1.61815(9) 0.82504(10) 0.0412(11) Uani 1 1 d G U . . .
H7C H 0.097596 1.592676 0.817268 0.049 Uiso 1 1 calc R . . . .
C7AA C 0.3011(4) 1.4727(2) 0.8613(3) 0.083(2) Uani 1 1 d . U . . .
H7AA H 0.243534 1.466230 0.862407 0.125 Uiso 1 1 calc GR . . . .
H7AB H 0.333025 1.472838 0.886788 0.125 Uiso 1 1 calc GR . . . .
H7AC H 0.322978 1.450724 0.846230 0.125 Uiso 1 1 calc GR . . . .
C8BA C 0.17609(16) 1.51562(8) 0.78428(10) 0.0529(13) Uani 1 1 d . U . . .
C12A C 0.26018(16) 1.51961(12) 0.79643(11) 0.0648(15) Uani 1 1 d G U . . .
C13A C 0.31185(18) 1.52734(16) 0.77055(15) 0.0736(17) Uani 1 1 d G U . . .
H13A H 0.369319 1.530067 0.778853 0.088 Uiso 1 1 calc R . . . .
C14A C 0.2794(3) 1.53109(18) 0.73253(14) 0.0771(16) Uani 1 1 d G U . . .
C15A C 0.1954(3) 1.52710(17) 0.72038(10) 0.0739(19) Uani 1 1 d G U . . .
H15A H 0.173209 1.529660 0.694396 0.089 Uiso 1 1 calc R . . . .
C10A C 0.1437(2) 1.51936(12) 0.74626(10) 0.0616(15) Uani 1 1 d G U . . .
C8C C 0.0904(3) 1.74094(17) 0.80865(18) 0.0453(12) Uani 1 1 d . U . . .
H8C H 0.045174 1.747509 0.787268 0.054 Uiso 1 1 calc R . . . .
C8A C -0.0930(3) 1.68646(18) 0.69753(18) 0.0528(13) Uani 1 1 d . U . . .
H8A H -0.053883 1.707727 0.711497 0.063 Uiso 1 1 calc R . . . .
C23A C -0.08647(16) 1.42025(8) 0.67361(9) 0.223(5) Uani 1 1 d D U . . .
H23A H -0.123884 1.398588 0.663070 0.268 Uiso 1 1 calc R . . . .
C22A C -0.0459(2) 1.41659(10) 0.71053(9) 0.149(3) Uani 1 1 d DG U . . .
C21A C 0.0088(2) 1.44829(13) 0.72595(11) 0.0833(19) Uani 1 1 d DG U . . .
C20A C 0.0230(2) 1.48365(12) 0.70446(13) 0.0722(17) Uani 1 1 d G U . . .
C25A C -0.0176(2) 1.48731(10) 0.66754(13) 0.146(4) Uani 1 1 d DG U . . .
H25A H -0.007870 1.511482 0.652856 0.175 Uiso 1 1 calc R . . . .
C24A C -0.0723(2) 1.45562(9) 0.65212(9) 0.241(4) Uani 1 1 d DG U . . .
C30A C -0.1753(4) 1.6953(2) 0.7064(2) 0.0604(15) Uani 1 1 d . U . . .
C31A C -0.1811(3) 1.72819(16) 0.73196(19) 0.0489(13) Uani 1 1 d . U . . .
C32A C -0.2514(3) 1.73420(18) 0.7515(2) 0.0567(14) Uani 1 1 d . U . . .
C33A C -0.3161(4) 1.7040(3) 0.7436(2) 0.0817(19) Uani 1 1 d . U . . .
H33A H -0.360715 1.703184 0.757058 0.098 Uiso 1 1 calc R . . . .
C34A C -0.3092(4) 1.6751(3) 0.7141(2) 0.0763(18) Uani 1 1 d . U . . .
C35A C -0.2420(3) 1.66901(17) 0.70010(17) 0.0438(14) Uani 1 1 d . U . . .
H35A H -0.239601 1.644614 0.684528 0.053 Uiso 1 1 calc R . . . .
C40A C -0.1043(3) 1.69789(17) 0.65291(19) 0.0478(13) Uani 1 1 d . U . . .
C41A C -0.0789(3) 1.73872(19) 0.64258(18) 0.0502(13) Uani 1 1 d . U . . .
C42A C -0.0844(4) 1.7474(2) 0.6034(2) 0.0620(16) Uani 1 1 d . U . . .
C43A C -0.1218(4) 1.71434(19) 0.57937(19) 0.0528(16) Uani 1 1 d . U . . .
H43A H -0.125536 1.718934 0.553104 0.063 Uiso 1 1 calc R . . . .
C44A C -0.1535(4) 1.67598(18) 0.59023(18) 0.0536(14) Uani 1 1 d D U . . .
C45A C -0.1405(3) 1.66976(16) 0.62604(17) 0.0436(12) Uani 1 1 d . U . . .
H45A H -0.157716 1.642996 0.634620 0.052 Uiso 1 1 calc R . . . .
C51A C -0.13783(16) 1.53030(8) 0.82127(10) 0.0756(18) Uani 1 1 d . U . . .
C52A C -0.22130(16) 1.52422(10) 0.80872(12) 0.0682(16) Uani 1 1 d G U . . .
C53A C -0.27829(17) 1.54868(14) 0.82365(16) 0.101(2) Uani 1 1 d G U . . .
H53A H -0.335338 1.544525 0.815070 0.121 Uiso 1 1 calc R . . . .
C54A C -0.2518(3) 1.57923(14) 0.85113(17) 0.0710(17) Uani 1 1 d G U . . .
C55A C -0.1683(3) 1.58531(12) 0.86368(13) 0.0654(18) Uani 1 1 d G U . . .
H55A H -0.150250 1.606182 0.882460 0.079 Uiso 1 1 calc R . . . .
C50A C -0.1114(2) 1.56085(10) 0.84875(11) 0.0572(14) Uani 1 1 d G U . . .
C63A C 0.06035(18) 1.53111(11) 0.97377(10) 0.095(2) Uani 1 1 d . U . . .
H63A H 0.077300 1.522406 0.999140 0.114 Uiso 1 1 calc R . . . .
C62A C 0.0721(2) 1.50396(12) 0.94458(11) 0.125(3) Uani 1 1 d G U . . .
C61A C 0.0473(3) 1.51669(16) 0.90746(11) 0.0663(15) Uani 1 1 d G U . . .
C60A C 0.0107(3) 1.55658(17) 0.89953(11) 0.0657(14) Uani 1 1 d G U . . .
C65A C -0.0010(3) 1.58374(15) 0.92872(13) 0.0682(16) Uani 1 1 d G U . . .
H65A H -0.025959 1.610997 0.923297 0.082 Uiso 1 1 calc R . . . .
C64A C 0.0238(3) 1.57100(12) 0.96584(12) 0.098(2) Uani 1 1 d G U . . .
C70A C 0.1653(2) 1.73713(13) 0.78970(16) 0.0364(10) Uani 1 1 d . U . . .
C71A C 0.1684(2) 1.74360(15) 0.75146(17) 0.0405(11) Uani 1 1 d . U . . .
C72A C 0.2398(3) 1.7363(2) 0.7349(2) 0.0521(14) Uani 1 1 d . U . . .
C73A C 0.3101(3) 1.72194(16) 0.75932(19) 0.0473(13) Uani 1 1 d . U . . .
H73A H 0.358339 1.716033 0.749191 0.057 Uiso 1 1 calc R . . . .
C74A C 0.3121(3) 1.7161(2) 0.7971(2) 0.0536(14) Uani 1 1 d . U . . .
C75A C 0.2470(3) 1.72143(17) 0.81175(18) 0.0449(13) Uani 1 1 d . U . . .
H75A H 0.249974 1.715233 0.837722 0.054 Uiso 1 1 calc R . . . .
C85A C 0.13361(12) 1.77526(8) 0.86972(7) 0.0527(14) Uani 1 1 d . U . . .
H85A H 0.163552 1.750086 0.878223 0.063 Uiso 1 1 calc R . . . .
C80A C 0.08861(17) 1.77691(10) 0.83350(7) 0.0492(13) Uani 1 1 d G U . . .
C81A C 0.0448(2) 1.81374(12) 0.82105(9) 0.0415(11) Uani 1 1 d G U . . .
C82A C 0.0460(2) 1.84892(10) 0.84483(12) 0.0506(14) Uani 1 1 d G U . . .
C83A C 0.0910(2) 1.84728(9) 0.88105(11) 0.0506(14) Uani 1 1 d G U . . .
H83A H 0.091785 1.871323 0.897293 0.061 Uiso 1 1 calc R . . . .
C84A C 0.13479(17) 1.81044(9) 0.89349(8) 0.0478(12) Uani 1 1 d G U . . .
C125 C 0.3071(3) 1.51851(17) 0.8424(2) 0.0622(14) Uani 1 1 d . U . . .
C126 C 0.4030(4) 1.5306(2) 0.8460(3) 0.088(2) Uani 1 1 d . U . . .
H12J H 0.425718 1.536988 0.872271 0.132 Uiso 1 1 calc GR . . . .
H12K H 0.408845 1.555753 0.830375 0.132 Uiso 1 1 calc GR . . . .
H12L H 0.432651 1.506277 0.837400 0.132 Uiso 1 1 calc GR . . . .
C127 C 0.2627(4) 1.5518(2) 0.8675(3) 0.0694(19) Uani 1 1 d . U . . .
H12M H 0.206607 1.542040 0.868221 0.104 Uiso 1 1 calc GR . . . .
H12N H 0.260894 1.580499 0.856228 0.104 Uiso 1 1 calc GR . . . .
H12O H 0.293780 1.552974 0.893177 0.104 Uiso 1 1 calc GR . . . .
C145 C 0.3314(4) 1.5378(2) 0.7011(2) 0.0905(19) Uani 1 1 d D U . . .
C146 C 0.3279(6) 1.5869(2) 0.6969(3) 0.119(3) Uani 1 1 d D U . . .
H14J H 0.270660 1.596045 0.689828 0.179 Uiso 1 1 calc GR . . . .
H14K H 0.359057 1.595728 0.677396 0.179 Uiso 1 1 calc GR . . . .
H14L H 0.351836 1.600248 0.720889 0.179 Uiso 1 1 calc GR . . . .
C147 C 0.4215(4) 1.5252(3) 0.7115(3) 0.147(3) Uani 1 1 d D U . . .
H14M H 0.452684 1.538033 0.693537 0.221 Uiso 1 1 calc GR . . . .
H14N H 0.426561 1.493921 0.710918 0.221 Uiso 1 1 calc GR . . . .
H14O H 0.443260 1.535700 0.736900 0.221 Uiso 1 1 calc GR . . . .
C148 C 0.2992(4) 1.5186(3) 0.6623(2) 0.120(3) Uani 1 1 d D U . . .
H14P H 0.343567 1.517803 0.647414 0.180 Uiso 1 1 calc GR . . . .
H14Q H 0.254110 1.536362 0.649315 0.180 Uiso 1 1 calc GR . . . .
H14R H 0.279234 1.489409 0.665238 0.180 Uiso 1 1 calc GR . . . .
C225 C -0.0675(3) 1.38498(17) 0.73130(16) 0.203(3) Uani 1 1 d D U . . .
C226 C -0.0405(4) 1.3619(3) 0.77521(11) 0.331(10) Uani 1 1 d D U . . .
H22J H 0.014978 1.349933 0.777683 0.497 Uiso 1 1 calc GR . . . .
H22K H -0.079367 1.338931 0.778213 0.497 Uiso 1 1 calc GR . . . .
H22L H -0.041786 1.383743 0.794646 0.497 Uiso 1 1 calc GR . . . .
C227 C -0.1712(2) 1.3743(3) 0.7326(2) 0.231(8) Uani 1 1 d D U . . .
H22M H -0.203799 1.400245 0.725668 0.346 Uiso 1 1 calc GR . . . .
H22N H -0.177183 1.365390 0.758030 0.346 Uiso 1 1 calc GR . . . .
H22O H -0.190614 1.351252 0.714776 0.346 Uiso 1 1 calc GR . . . .
C228 C -0.0640(4) 1.34154(18) 0.71479(13) 0.215(4) Uani 1 1 d D U . . .
H22P H -0.059325 1.344136 0.688175 0.323 Uiso 1 1 calc GR . . . .
H22Q H -0.114135 1.325715 0.717081 0.323 Uiso 1 1 calc GR . . . .
H22R H -0.016204 1.326091 0.728225 0.323 Uiso 1 1 calc GR . . . .
C245 C -0.1216(2) 1.45989(13) 0.61059(14) 0.137(2) Uani 1 1 d D U . . .
C246 C -0.0941(6) 1.5005(2) 0.5889(2) 0.169(4) Uani 1 1 d D U . . .
H24J H -0.131257 1.524523 0.590975 0.254 Uiso 1 1 calc GR . . . .
H24K H -0.096136 1.493252 0.562312 0.254 Uiso 1 1 calc GR . . . .
H24L H -0.037932 1.508613 0.600039 0.254 Uiso 1 1 calc GR . . . .
C325 C -0.2582(3) 1.7697(2) 0.7804(2) 0.0584(15) Uani 1 1 d . U . . .
C326 C -0.1859(3) 1.7625(2) 0.81649(18) 0.0524(16) Uani 1 1 d . U . . .
H32J H -0.204962 1.742588 0.834143 0.079 Uiso 1 1 calc GR . . . .
H32K H -0.171774 1.790103 0.829030 0.079 Uiso 1 1 calc GR . . . .
H32L H -0.137269 1.750595 0.808049 0.079 Uiso 1 1 calc GR . . . .
C327 C -0.3368(3) 1.76778(19) 0.8029(2) 0.0631(18) Uani 1 1 d . U . . .
H32M H -0.378299 1.748004 0.789887 0.095 Uiso 1 1 calc GR . . . .
H32N H -0.360745 1.796503 0.803536 0.095 Uiso 1 1 calc GR . . . .
H32O H -0.318240 1.757689 0.828670 0.095 Uiso 1 1 calc GR . . . .
C328 C -0.2565(3) 1.81389(18) 0.76531(19) 0.0511(15) Uani 1 1 d . U . . .
H32P H -0.204301 1.818653 0.756503 0.077 Uiso 1 1 calc GR . . . .
H32Q H -0.261947 1.834618 0.785156 0.077 Uiso 1 1 calc GR . . . .
H32R H -0.301994 1.817592 0.744288 0.077 Uiso 1 1 calc GR . . . .
C345 C -0.4024(4) 1.6470(2) 0.7050(3) 0.0779(18) Uani 1 1 d . U . . .
C346 C -0.4711(4) 1.6682(3) 0.6908(3) 0.102(3) Uani 1 1 d . U . . .
H34J H -0.468143 1.697494 0.700798 0.153 Uiso 1 1 calc GR . . . .
H34K H -0.518523 1.653409 0.697796 0.153 Uiso 1 1 calc GR . . . .
H34L H -0.476811 1.669224 0.663297 0.153 Uiso 1 1 calc GR . . . .
C347 C -0.3974(3) 1.6218(2) 0.7375(2) 0.0766(19) Uani 1 1 d D U . . .
H34M H -0.352339 1.601155 0.738554 0.115 Uiso 1 1 calc GR . . . .
H34N H -0.449181 1.606254 0.736988 0.115 Uiso 1 1 calc GR . . . .
H34O H -0.387328 1.640306 0.759791 0.115 Uiso 1 1 calc GR . . . .
C348 C -0.3723(4) 1.6043(2) 0.6748(2) 0.087(2) Uani 1 1 d D U . . .
H34P H -0.366113 1.616473 0.650384 0.130 Uiso 1 1 calc GR . . . .
H34Q H -0.414734 1.582030 0.671093 0.130 Uiso 1 1 calc GR . . . .
H34R H -0.320052 1.591745 0.686831 0.130 Uiso 1 1 calc GR . . . .
C425 C -0.0544(4) 1.7874(2) 0.5891(2) 0.0645(15) Uani 1 1 d . U . . .
C426 C -0.0820(4) 1.8287(2) 0.5970(2) 0.079(2) Uani 1 1 d . U . . .
H42J H -0.137966 1.826756 0.602403 0.118 Uiso 1 1 calc GR . . . .
H42K H -0.081599 1.847385 0.575155 0.118 Uiso 1 1 calc GR . . . .
H42L H -0.045609 1.840647 0.618824 0.118 Uiso 1 1 calc GR . . . .
C427 C 0.0522(4) 1.7920(3) 0.6039(2) 0.079(2) Uani 1 1 d . U . . .
H42M H 0.066424 1.782948 0.630182 0.119 Uiso 1 1 calc GR . . . .
H42N H 0.068958 1.821849 0.601440 0.119 Uiso 1 1 calc GR . . . .
H42O H 0.080610 1.773566 0.588160 0.119 Uiso 1 1 calc GR . . . .
C428 C -0.0867(7) 1.7937(3) 0.5434(2) 0.095(3) Uani 1 1 d . U . . .
H42P H -0.094551 1.765447 0.531311 0.142 Uiso 1 1 calc GR . . . .
H42Q H -0.045834 1.809946 0.532468 0.142 Uiso 1 1 calc GR . . . .
H42R H -0.138940 1.809298 0.539321 0.142 Uiso 1 1 calc GR . . . .
C445 C -0.1945(3) 1.64021(19) 0.56280(16) 0.0665(15) Uani 1 1 d D U . . .
C446 C -0.1181(6) 1.6066(3) 0.5671(3) 0.152(3) Uani 1 1 d D U . . .
H44J H -0.079288 1.615728 0.550969 0.228 Uiso 1 1 calc GR . . . .
H44K H -0.138746 1.577873 0.559666 0.228 Uiso 1 1 calc GR . . . .
H44L H -0.090277 1.606065 0.593385 0.228 Uiso 1 1 calc GR . . . .
C447 C -0.2069(6) 1.6599(2) 0.52123(19) 0.103(2) Uani 1 1 d D U . . .
H44M H -0.262657 1.653603 0.508191 0.155 Uiso 1 1 calc GR . . . .
H44N H -0.166997 1.647020 0.507334 0.155 Uiso 1 1 calc GR . . . .
H44O H -0.198729 1.691015 0.522708 0.155 Uiso 1 1 calc GR . . . .
C448 C -0.2857(3) 1.6397(3) 0.56993(15) 0.0920(19) Uani 1 1 d D U . . .
H44P H -0.302238 1.668882 0.575506 0.138 Uiso 1 1 calc GR . . . .
H44Q H -0.289870 1.620905 0.591300 0.138 Uiso 1 1 calc GR . . . .
H44R H -0.321791 1.629007 0.547448 0.138 Uiso 1 1 calc GR . . . .
C525 C -0.2595(3) 1.4943(2) 0.7757(3) 0.0822(18) Uani 1 1 d . U . . .
C526 C -0.2389(4) 1.4444(2) 0.7904(4) 0.110(3) Uani 1 1 d . U . . .
H52J H -0.200660 1.444870 0.814379 0.164 Uiso 1 1 calc GR . . . .
H52K H -0.214102 1.428699 0.771672 0.164 Uiso 1 1 calc GR . . . .
H52L H -0.289892 1.430091 0.793936 0.164 Uiso 1 1 calc GR . . . .
C527 C -0.2145(4) 1.4976(3) 0.7364(3) 0.094(2) Uani 1 1 d . U . . .
H52M H -0.194775 1.526971 0.733885 0.141 Uiso 1 1 calc GR . . . .
H52N H -0.254917 1.490265 0.714171 0.141 Uiso 1 1 calc GR . . . .
H52O H -0.168240 1.477619 0.738739 0.141 Uiso 1 1 calc GR . . . .
C528 C -0.3454(4) 1.4941(3) 0.7621(4) 0.108(3) Uani 1 1 d . U . . .
H52P H -0.374646 1.504035 0.781926 0.161 Uiso 1 1 calc GR . . . .
H52Q H -0.363191 1.464955 0.754507 0.161 Uiso 1 1 calc GR . . . .
H52R H -0.357648 1.513365 0.740323 0.161 Uiso 1 1 calc GR . . . .
C545 C -0.3120(5) 1.6032(2) 0.8717(2) 0.100(2) Uani 1 1 d D U . . .
C546 C -0.4045(4) 1.5848(3) 0.8587(3) 0.083(2) Uani 1 1 d . U . . .
H54J H -0.415837 1.562785 0.876567 0.125 Uiso 1 1 calc GR . . . .
H54K H -0.409303 1.572098 0.833563 0.125 Uiso 1 1 calc GR . . . .
H54L H -0.444058 1.608264 0.858152 0.125 Uiso 1 1 calc GR . . . .
C547 C -0.2874(5) 1.6028(5) 0.9146(2) 0.133(4) Uani 1 1 d D U . . .
H54M H -0.239256 1.621246 0.922009 0.200 Uiso 1 1 calc GR . . . .
H54N H -0.274108 1.573438 0.923227 0.200 Uiso 1 1 calc GR . . . .
H54O H -0.333049 1.613608 0.926096 0.200 Uiso 1 1 calc GR . . . .
C548 C -0.3077(4) 1.6515(2) 0.8622(3) 0.103(3) Uani 1 1 d D U . . .
H54P H -0.255847 1.663542 0.875299 0.154 Uiso 1 1 calc GR . . . .
H54Q H -0.353725 1.666622 0.870349 0.154 Uiso 1 1 calc GR . . . .
H54R H -0.310999 1.655057 0.835023 0.154 Uiso 1 1 calc GR . . . .
C625 C 0.1294(5) 1.4639(2) 0.9588(2) 0.091(2) Uani 1 1 d D U . . .
C626 C 0.0706(5) 1.4246(3) 0.9468(2) 0.096(2) Uani 1 1 d D U . . .
H62J H 0.059873 1.422241 0.919292 0.144 Uiso 1 1 calc GR . . . .
H62K H 0.018706 1.428962 0.955921 0.144 Uiso 1 1 calc GR . . . .
H62L H 0.096754 1.398183 0.957649 0.144 Uiso 1 1 calc GR . . . .
C627 C 0.2011(5) 1.4629(3) 0.9382(2) 0.092(2) Uani 1 1 d . U . . .
H62M H 0.182258 1.469617 0.911587 0.138 Uiso 1 1 calc GR . . . .
H62N H 0.225926 1.434234 0.940399 0.138 Uiso 1 1 calc GR . . . .
H62O H 0.242007 1.484159 0.949149 0.138 Uiso 1 1 calc GR . . . .
C628 C 0.1507(9) 1.4614(3) 1.0027(2) 0.108(4) Uani 1 1 d D U . . .
H62P H 0.206132 1.449775 1.010155 0.162 Uiso 1 1 calc GR . . . .
H62Q H 0.111112 1.442652 1.012153 0.162 Uiso 1 1 calc GR . . . .
H62R H 0.148042 1.490212 1.013374 0.162 Uiso 1 1 calc GR . . . .
C645 C 0.0006(5) 1.6027(3) 0.9985(2) 0.082(2) Uani 1 1 d D U . . .
C646 C 0.0469(7) 1.5840(3) 1.0350(2) 0.143(3) Uani 1 1 d D U . . .
H64J H 0.009660 1.565993 1.046748 0.214 Uiso 1 1 calc GR . . . .
H64K H 0.068021 1.607301 1.052152 0.214 Uiso 1 1 calc GR . . . .
H64L H 0.092745 1.566482 1.029586 0.214 Uiso 1 1 calc GR . . . .
C647 C 0.0267(8) 1.6493(3) 0.9928(3) 0.118(4) Uani 1 1 d . U . . .
H64M H -0.017185 1.668881 0.996972 0.177 Uiso 1 1 calc GR . . . .
H64N H 0.037299 1.652819 0.967034 0.177 Uiso 1 1 calc GR . . . .
H64O H 0.076799 1.655848 1.010646 0.177 Uiso 1 1 calc GR . . . .
C648 C -0.1099(8) 1.6011(5) 0.9889(4) 0.150(5) Uani 1 1 d . U . . .
H64P H -0.131592 1.630407 0.987193 0.225 Uiso 1 1 calc GR . . . .
H64Q H -0.130053 1.585785 1.009271 0.225 Uiso 1 1 calc GR . . . .
H64R H -0.128180 1.586098 0.965076 0.225 Uiso 1 1 calc GR . . . .
C725 C 0.2333(4) 1.7403(2) 0.6897(2) 0.0616(15) Uani 1 1 d . U . . .
C726 C 0.1569(5) 1.7135(2) 0.6676(2) 0.090(2) Uani 1 1 d . U . . .
H72J H 0.172054 1.683196 0.666653 0.135 Uiso 1 1 calc GR . . . .
H72K H 0.142193 1.724675 0.641898 0.135 Uiso 1 1 calc GR . . . .
H72L H 0.109842 1.716421 0.680634 0.135 Uiso 1 1 calc GR . . . .
C727 C 0.2105(4) 1.78757(19) 0.6742(2) 0.0563(17) Uani 1 1 d . U . . .
H72M H 0.157540 1.796102 0.680603 0.084 Uiso 1 1 calc GR . . . .
H72N H 0.206944 1.787878 0.646796 0.084 Uiso 1 1 calc GR . . . .
H72O H 0.253074 1.807723 0.685613 0.084 Uiso 1 1 calc GR . . . .
C728 C 0.3100(4) 1.72325(19) 0.6779(2) 0.0629(18) Uani 1 1 d . U . . .
H72P H 0.354268 1.722299 0.699772 0.094 Uiso 1 1 calc GR . . . .
H72Q H 0.326046 1.742053 0.658658 0.094 Uiso 1 1 calc GR . . . .
H72R H 0.299751 1.694251 0.667674 0.094 Uiso 1 1 calc GR . . . .
C745 C 0.3918(3) 1.6963(2) 0.8193(2) 0.0644(16) Uani 1 1 d . U . . .
C746 C 0.4700(4) 1.7264(3) 0.8145(3) 0.101(3) Uani 1 1 d . U . . .
H74J H 0.495291 1.715469 0.793686 0.151 Uiso 1 1 calc GR . . . .
H74K H 0.510307 1.725758 0.837780 0.151 Uiso 1 1 calc GR . . . .
H74L H 0.451358 1.755913 0.809070 0.151 Uiso 1 1 calc GR . . . .
C747 C 0.4078(4) 1.6534(2) 0.8012(2) 0.0706(19) Uani 1 1 d . U . . .
H74M H 0.407187 1.657573 0.774260 0.106 Uiso 1 1 calc GR . . . .
H74N H 0.365045 1.632793 0.804834 0.106 Uiso 1 1 calc GR . . . .
H74O H 0.461580 1.642288 0.813006 0.106 Uiso 1 1 calc GR . . . .
C748 C 0.3870(4) 1.6911(3) 0.8628(3) 0.079(2) Uani 1 1 d . U . . .
H74P H 0.389648 1.719495 0.874670 0.119 Uiso 1 1 calc GR . . . .
H74Q H 0.433124 1.673570 0.875001 0.119 Uiso 1 1 calc GR . . . .
H74R H 0.335209 1.677122 0.865466 0.119 Uiso 1 1 calc GR . . . .
C825 C -0.0054(3) 1.89163(18) 0.82966(19) 0.0506(13) Uani 1 1 d . U . . .
C826 C -0.1008(3) 1.8746(2) 0.82083(19) 0.0560(17) Uani 1 1 d . U . . .
H82J H -0.101785 1.844463 0.813031 0.084 Uiso 1 1 calc GR . . . .
H82K H -0.132051 1.891932 0.800638 0.084 Uiso 1 1 calc GR . . . .
H82L H -0.125486 1.877300 0.843561 0.084 Uiso 1 1 calc GR . . . .
C827 C 0.0204(3) 1.91435(17) 0.79851(18) 0.0503(14) Uani 1 1 d . U . . .
H82M H 0.047290 1.941276 0.807651 0.075 Uiso 1 1 calc GR . . . .
H82N H -0.027693 1.920634 0.779351 0.075 Uiso 1 1 calc GR . . . .
H82O H 0.058939 1.896468 0.787524 0.075 Uiso 1 1 calc GR . . . .
C828 C -0.0075(3) 1.9206(2) 0.86498(18) 0.0604(15) Uani 1 1 d . U . . .
H82P H -0.019081 1.902760 0.885846 0.091 Uiso 1 1 calc GR . . . .
H82Q H -0.050526 1.942343 0.858945 0.091 Uiso 1 1 calc GR . . . .
H82R H 0.045775 1.934721 0.872260 0.091 Uiso 1 1 calc GR . . . .
C845 C 0.1817(5) 1.8080(3) 0.9361(2) 0.0690(17) Uani 1 1 d . U . . .
C846 C 0.2392(7) 1.8458(4) 0.9478(3) 0.122(3) Uani 1 1 d . U . . .
H84J H 0.206946 1.871040 0.952506 0.183 Uiso 1 1 calc GR . . . .
H84K H 0.270313 1.852275 0.927695 0.183 Uiso 1 1 calc GR . . . .
H84L H 0.277378 1.838460 0.970845 0.183 Uiso 1 1 calc GR . . . .
C847 C 0.1275(4) 1.8146(2) 0.96437(16) 0.0612(17) Uani 1 1 d . U . . .
H84M H 0.076833 1.828860 0.952466 0.092 Uiso 1 1 calc GR . . . .
H84N H 0.155661 1.832506 0.984909 0.092 Uiso 1 1 calc GR . . . .
H84O H 0.114051 1.786739 0.974403 0.092 Uiso 1 1 calc GR . . . .
C848 C 0.2293(6) 1.7687(4) 0.9446(3) 0.103(3) Uani 1 1 d . U . . .
H84P H 0.195560 1.747048 0.954444 0.154 Uiso 1 1 calc GR . . . .
H84Q H 0.278066 1.774777 0.963410 0.154 Uiso 1 1 calc GR . . . .
H84R H 0.246214 1.757894 0.921578 0.154 Uiso 1 1 calc GR . . . .
C916 C -0.0868(5) 1.3607(2) 0.8442(2) 0.094(2) Uani 1 1 d D U . . .
H91M H -0.096547 1.354667 0.816840 0.113 Uiso 1 1 calc R . . . .
H91N H -0.042166 1.341228 0.855769 0.113 Uiso 1 1 calc R . . . .
C917 C -0.1430(6) 1.3509(2) 0.8549(3) 0.101(2) Uani 1 1 d D U . . .
H91O H -0.133782 1.324176 0.869857 0.121 Uiso 1 1 calc R . . . .
H91P H -0.189572 1.346656 0.834081 0.121 Uiso 1 1 calc R . . . .
C918 C -0.1585(6) 1.3889(2) 0.8796(3) 0.138(3) Uani 1 1 d D U . . .
H91Q H -0.217385 1.396666 0.874617 0.165 Uiso 1 1 calc R . . . .
H91R H -0.143182 1.381145 0.906475 0.165 Uiso 1 1 calc R . . . .
C919 C -0.1098(4) 1.4243(2) 0.8709(3) 0.084(2) Uani 1 1 d D U . . .
H91S H -0.145397 1.446158 0.856292 0.101 Uiso 1 1 calc R . . . .
H91T H -0.081503 1.437834 0.894390 0.101 Uiso 1 1 calc R . . . .
C920 C 0.1488(6) 1.37428(18) 0.8645(3) 0.099(2) Uani 1 1 d . U . . .
H92A H 0.104583 1.371558 0.879720 0.119 Uiso 1 1 calc R . . . .
H92B H 0.198724 1.386248 0.880175 0.119 Uiso 1 1 calc R . . . .
C921 C 0.1657(4) 1.3323(2) 0.8462(2) 0.0678(18) Uani 1 1 d . U . . .
H92C H 0.114390 1.317997 0.834134 0.081 Uiso 1 1 calc R . . . .
H92D H 0.198050 1.312353 0.864310 0.081 Uiso 1 1 calc R . . . .
C922 C 0.2181(4) 1.3496(2) 0.8156(3) 0.081(2) Uani 1 1 d . U . . .
H92E H 0.275841 1.354679 0.827393 0.097 Uiso 1 1 calc R . . . .
H92F H 0.217163 1.328468 0.794992 0.097 Uiso 1 1 calc R . . . .
C924 C 0.1418(3) 1.86591(18) 0.7372(2) 0.0517(15) Uani 1 1 d . U . . .
H92G H 0.186227 1.846498 0.732388 0.062 Uiso 1 1 calc R . . . .
H92H H 0.133407 1.861612 0.763477 0.062 Uiso 1 1 calc R . . . .
C925 C 0.1752(3) 1.3940(2) 0.7995(2) 0.0683(17) Uani 1 1 d . U . . .
H92I H 0.215212 1.417593 0.799323 0.082 Uiso 1 1 calc R . . . .
H92J H 0.141537 1.390658 0.774164 0.082 Uiso 1 1 calc R . . . .
C926 C 0.1652(3) 1.9121(2) 0.7314(2) 0.0604(17) Uani 1 1 d . U . . .
H92K H 0.163173 1.928404 0.754799 0.072 Uiso 1 1 calc R . . . .
H92L H 0.222429 1.912951 0.726716 0.072 Uiso 1 1 calc R . . . .
C927 C 0.1137(8) 1.9323(3) 0.7013(4) 0.142(4) Uani 1 1 d . U . . .
H92M H 0.145250 1.947464 0.684300 0.171 Uiso 1 1 calc R . . . .
H92N H 0.074460 1.952341 0.710018 0.171 Uiso 1 1 calc R . . . .
C928 C 0.0645(4) 1.8854(2) 0.6802(2) 0.0685(18) Uani 1 1 d . U . . .
H92O H 0.007233 1.891570 0.668188 0.082 Uiso 1 1 calc R . . . .
H92P H 0.094607 1.873404 0.661056 0.082 Uiso 1 1 calc R . . . .
C929 C -0.1483(4) 1.88892(19) 0.7056(2) 0.077(2) Uani 1 1 d D U . . .
H92Q H -0.114588 1.909222 0.693669 0.092 Uiso 1 1 calc R . . . .
H92R H -0.139533 1.894245 0.733081 0.092 Uiso 1 1 calc R . . . .
C930 C -0.2413(4) 1.8921(2) 0.68779(19) 0.0726(19) Uani 1 1 d D U . . .
H93A H -0.275549 1.885215 0.706985 0.087 Uiso 1 1 calc R . . . .
H93B H -0.254354 1.921684 0.678762 0.087 Uiso 1 1 calc R . . . .
C931 C -0.2607(4) 1.86005(17) 0.65435(17) 0.0576(16) Uani 1 1 d D U . . .
H93C H -0.237576 1.869914 0.632241 0.069 Uiso 1 1 calc R . . . .
H93D H -0.320435 1.855302 0.646927 0.069 Uiso 1 1 calc R . . . .
C932 C -0.2161(6) 1.8191(2) 0.6723(3) 0.101(3) Uani 1 1 d D U . . .
H93E H -0.202879 1.798854 0.653021 0.122 Uiso 1 1 calc R . . . .
H93F H -0.248383 1.804087 0.689081 0.122 Uiso 1 1 calc R . . . .
C937 C -0.14329(19) 1.98992(9) 0.92301(9) 0.0629(17) Uani 1 1 d . U . . .
H937 H -0.107544 1.983787 0.905691 0.075 Uiso 1 1 calc R . . . .
C938 C -0.1242(2) 1.97547(12) 0.95992(9) 0.072(2) Uani 1 1 d G U . . .
H938 H -0.075376 1.959464 0.967817 0.087 Uiso 1 1 calc R . . . .
C933 C -0.1765(3) 1.98444(17) 0.98526(10) 0.0595(16) Uani 1 1 d G U . . .
H933 H -0.163424 1.974564 1.010482 0.071 Uiso 1 1 calc R . . . .
C934 C -0.2479(3) 2.00786(18) 0.97370(13) 0.0759(19) Uani 1 1 d G U . . .
H934 H -0.283640 2.013988 0.991021 0.091 Uiso 1 1 calc R . . . .
C935 C -0.2670(2) 2.02231(15) 0.93680(14) 0.0606(16) Uani 1 1 d G U . . .
H935 H -0.315809 2.038311 0.928895 0.073 Uiso 1 1 calc R . . . .
C936 C -0.2147(2) 2.01334(12) 0.91145(11) 0.0681(17) Uani 1 1 d G U . . .
H936 H -0.227762 2.023211 0.886229 0.082 Uiso 1 1 calc R . . . .
C943 C -0.4561(3) 1.79430(16) 0.58691(15) 0.113(3) Uani 1 1 d . U . . .
H943 H -0.508712 1.807070 0.580089 0.136 Uiso 1 1 calc R . . . .
C944 C -0.4357(3) 1.7733(2) 0.62124(15) 0.127(3) Uani 1 1 d G U . . .
H944 H -0.474317 1.771795 0.637885 0.152 Uiso 1 1 calc R . . . .
C939 C -0.3587(4) 1.7547(3) 0.6312(2) 0.113(3) Uani 1 1 d G U . . .
H939 H -0.344709 1.740348 0.654685 0.135 Uiso 1 1 calc R . . . .
C940 C -0.3021(3) 1.7569(3) 0.6069(2) 0.112(3) Uani 1 1 d G U . . .
H940 H -0.249495 1.744177 0.613689 0.135 Uiso 1 1 calc R . . . .
C941 C -0.3225(3) 1.7779(3) 0.5725(2) 0.109(3) Uani 1 1 d G U . . .
H941 H -0.283888 1.779451 0.555893 0.130 Uiso 1 1 calc R . . . .
C942 C -0.3995(3) 1.7966(2) 0.56256(16) 0.150(4) Uani 1 1 d G U . . .
H942 H -0.413496 1.810898 0.539092 0.180 Uiso 1 1 calc R . . . .
C248 C -0.1188(8) 1.4207(2) 0.5849(2) 0.258(7) Uani 1 1 d D U . . .
H24M H -0.166727 1.421079 0.564766 0.386 Uiso 1 1 calc GR . . . .
H24N H -0.119251 1.394344 0.599700 0.386 Uiso 1 1 calc GR . . . .
H24O H -0.068551 1.421708 0.573919 0.386 Uiso 1 1 calc GR . . . .
C247 C -0.2167(4) 1.4681(3) 0.6130(3) 0.194(4) Uani 1 1 d D U . . .
H24P H -0.230008 1.454117 0.635491 0.290 Uiso 1 1 calc GR . . . .
H24Q H -0.251262 1.456184 0.590565 0.290 Uiso 1 1 calc GR . . . .
H24R H -0.226678 1.499033 0.614285 0.290 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O3 2.154(3) . ?
Ce1 O4 2.198(3) . ?
Ce1 O7 2.103(3) . ?
Ce1 O8 2.171(3) . ?
Ce1 O19 2.546(3) . ?
Ce1 O20 2.525(4) . ?
Ce2 O1 2.151(4) . ?
Ce2 O2 2.235(4) . ?
Ce2 O5 2.137(4) . ?
Ce2 O6 2.141(3) . ?
Ce2 O17 2.537(5) . ?
Ce2 O18 2.560(4) . ?
O1 C11 1.328(6) . ?
O2 C21 1.274(5) . ?
O3 C31 1.335(6) . ?
O4 C41 1.322(4) . ?
O5 C51 1.413(4) . ?
O6 C61 1.392(6) . ?
O7 C71 1.424(5) . ?
O8 C81 1.421(4) . ?
O17 C900 1.467(9) . ?
O17 C903 1.543(8) . ?
O18 C904 1.472(7) . ?
O18 C907 1.484(8) . ?
O19 C908 1.441(6) . ?
O19 C911 1.386(7) . ?
O20 C912 1.438(7) . ?
O20 C915 1.445(6) . ?
C1 H1 1.0000 . ?
C1 C2 1.614(5) . ?
C1 C10 1.474(6) . ?
C1 C20 1.566(5) . ?
C1B H1B 1.0000 . ?
C1B C2B 1.576(6) . ?
C1B C50 1.536(5) . ?
C1B C60 1.578(7) . ?
C2B C3B 1.432(7) . ?
C2B C7B 1.451(7) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.446(7) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.342(8) . ?
C5B C6B 1.426(7) . ?
C5B C8B 1.455(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C6 C7 1.3900 . ?
C5 C4 1.3900 . ?
C5 C8 1.564(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C2 C7 1.3900 . ?
C7 H7 0.9500 . ?
C6B H6B 0.9500 . ?
C6B C7B 1.388(6) . ?
C7B H7B 0.9500 . ?
C8 H8 1.0000 . ?
C8 C30 1.486(7) . ?
C8 C40 1.546(6) . ?
C8B H8B 1.0000 . ?
C8B C70 1.522(8) . ?
C8B C80 1.594(6) . ?
C10 C11 1.498(7) . ?
C10 C15 1.350(8) . ?
C11 C12 1.391(6) . ?
C12 C13 1.386(9) . ?
C12 C120 1.649(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(10) . ?
C14 C15 1.553(8) . ?
C14 C140 1.556(11) . ?
C15 H15 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C23 C22 1.3900 . ?
C24 C25 1.3900 . ?
C24 C240 1.776(11) . ?
C25 H25 0.9500 . ?
C25 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C220 1.551(6) . ?
C30 C31 1.424(8) . ?
C30 C35 1.335(7) . ?
C31 C32 1.399(7) . ?
C32 C33 1.418(6) . ?
C32 C320 1.587(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(8) . ?
C34 C35 1.499(8) . ?
C34 C340 1.429(7) . ?
C35 H35 0.9500 . ?
C42 C41 1.3900 . ?
C42 C43 1.3900 . ?
C42 C420 1.616(7) . ?
C41 C40 1.3900 . ?
C40 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C44 1.3900 . ?
C44 C43 1.3900 . ?
C44 C440 1.631(7) . ?
C43 H43 0.9500 . ?
C54 C55 1.3900 . ?
C54 C53 1.3900 . ?
C54 C540 1.520(6) . ?
C55 H55 0.9500 . ?
C55 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C2AA 1.3900 . ?
C2AA C53 1.3900 . ?
C2AA C520 1.734(7) . ?
C53 H53 0.9500 . ?
C60 C61 1.469(9) . ?
C60 C65 1.384(9) . ?
C61 C62 1.407(7) . ?
C62 C63 1.375(8) . ?
C62 C620 1.589(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.408(8) . ?
C64 C65 1.352(8) . ?
C64 C640 1.520(9) . ?
C65 H65 0.9500 . ?
C70 C71 1.371(8) . ?
C70 C75 1.384(7) . ?
C71 C72 1.386(7) . ?
C72 C73 1.453(7) . ?
C72 C720 1.475(9) . ?
C73 H73 0.9500 . ?
C73 C74 1.391(10) . ?
C74 C75 1.461(9) . ?
C74 C740 1.558(8) . ?
C75 H75 0.9500 . ?
C83 H83 0.9500 . ?
C83 C82 1.3900 . ?
C83 C84 1.3900 . ?
C82 C81 1.3900 . ?
C82 C820 1.588(5) . ?
C81 C80 1.3900 . ?
C80 C85 1.3900 . ?
C85 H85 0.9500 . ?
C85 C84 1.3900 . ?
C84 C840 1.698(7) . ?
C120 C121 1.607(8) . ?
C120 C122 1.515(11) . ?
C120 C123 1.424(9) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C140 C141 1.375(10) . ?
C140 C142 1.528(11) . ?
C140 C143 1.695(13) . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 H14D 0.9802 . ?
C142 H14E 0.9802 . ?
C142 H14F 0.9802 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
C220 C221 1.472(8) . ?
C220 C222 1.514(9) . ?
C220 C223 1.537(8) . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
C223 H22I 0.9800 . ?
C240 C241 1.524(12) . ?
C240 C242 1.456(12) . ?
C240 C243 1.627(10) . ?
C241 H24A 0.9800 . ?
C241 H24B 0.9800 . ?
C241 H24C 0.9800 . ?
C242 H24D 0.9800 . ?
C242 H24E 0.9800 . ?
C242 H24F 0.9800 . ?
C243 H24G 0.9800 . ?
C243 H24H 0.9800 . ?
C243 H24I 0.9800 . ?
C320 C321 1.572(8) . ?
C320 C322 1.550(8) . ?
C320 C323 1.407(9) . ?
C321 H32A 0.9800 . ?
C321 H32B 0.9800 . ?
C321 H32C 0.9800 . ?
C322 H32D 0.9800 . ?
C322 H32E 0.9800 . ?
C322 H32F 0.9800 . ?
C323 H32G 0.9800 . ?
C323 H32H 0.9800 . ?
C323 H32I 0.9800 . ?
C340 C341 1.549(9) . ?
C340 C342 1.543(7) . ?
C340 C343 1.548(9) . ?
C341 H34A 0.9800 . ?
C341 H34B 0.9800 . ?
C341 H34C 0.9800 . ?
C342 H34D 0.9800 . ?
C342 H34E 0.9800 . ?
C342 H34F 0.9800 . ?
C343 H34G 0.9800 . ?
C343 H34H 0.9800 . ?
C343 H34I 0.9800 . ?
C420 C421 1.631(9) . ?
C420 C422 1.510(10) . ?
C420 C423 1.499(9) . ?
C421 H42A 0.9800 . ?
C421 H42B 0.9800 . ?
C421 H42C 0.9800 . ?
C422 H42D 0.9800 . ?
C422 H42E 0.9800 . ?
C422 H42F 0.9800 . ?
C423 H42G 0.9800 . ?
C423 H42H 0.9800 . ?
C423 H42I 0.9800 . ?
C440 C441 1.569(9) . ?
C440 C442 1.556(10) . ?
C440 C443 1.542(9) . ?
C441 H44A 0.9800 . ?
C441 H44B 0.9800 . ?
C441 H44C 0.9800 . ?
C442 H44D 0.9801 . ?
C442 H44E 0.9801 . ?
C442 H44F 0.9801 . ?
C443 H44G 0.9800 . ?
C443 H44H 0.9800 . ?
C443 H44I 0.9800 . ?
C520 C521 1.600(9) . ?
C520 C522 1.536(11) . ?
C520 C523 1.564(9) . ?
C521 H52A 0.9800 . ?
C521 H52B 0.9800 . ?
C521 H52C 0.9800 . ?
C522 H52D 0.9800 . ?
C522 H52E 0.9800 . ?
C522 H52F 0.9800 . ?
C523 H52G 0.9800 . ?
C523 H52H 0.9800 . ?
C523 H52I 0.9800 . ?
C540 C541 1.601(7) . ?
C540 C542 1.491(8) . ?
C540 C543 1.482(11) . ?
C541 H54A 0.9800 . ?
C541 H54B 0.9800 . ?
C541 H54C 0.9800 . ?
C542 H54D 0.9800 . ?
C542 H54E 0.9800 . ?
C542 H54F 0.9800 . ?
C543 H54G 0.9800 . ?
C543 H54H 0.9800 . ?
C543 H54I 0.9800 . ?
C620 C621 1.622(9) . ?
C620 C622 1.456(11) . ?
C620 C623 1.552(10) . ?
C621 H62A 0.9800 . ?
C621 H62B 0.9800 . ?
C621 H62C 0.9800 . ?
C622 H62D 0.9800 . ?
C622 H62E 0.9800 . ?
C622 H62F 0.9800 . ?
C623 H62G 0.9800 . ?
C623 H62H 0.9800 . ?
C623 H62I 0.9800 . ?
C640 C641 1.675(12) . ?
C640 C642 1.633(11) . ?
C640 C643 1.500(10) . ?
C641 H64A 0.9801 . ?
C641 H64B 0.9801 . ?
C641 H64C 0.9801 . ?
C642 H64D 0.9800 . ?
C642 H64E 0.9800 . ?
C642 H64F 0.9800 . ?
C643 H64G 0.9800 . ?
C643 H64H 0.9800 . ?
C643 H64I 0.9800 . ?
C720 C721 1.612(7) . ?
C720 C722 1.518(8) . ?
C720 C723 1.578(8) . ?
C721 H72A 0.9800 . ?
C721 H72B 0.9800 . ?
C721 H72C 0.9800 . ?
C722 H72D 0.9800 . ?
C722 H72E 0.9800 . ?
C722 H72F 0.9800 . ?
C723 H72G 0.9800 . ?
C723 H72H 0.9800 . ?
C723 H72I 0.9800 . ?
C740 C741 1.809(12) . ?
C740 C742 1.755(10) . ?
C740 C743 1.431(10) . ?
C741 H74A 0.9800 . ?
C741 H74B 0.9800 . ?
C741 H74C 0.9800 . ?
C742 H74D 0.9800 . ?
C742 H74E 0.9800 . ?
C742 H74F 0.9800 . ?
C743 H74G 0.9800 . ?
C743 H74H 0.9800 . ?
C743 H74I 0.9800 . ?
C820 C821 1.509(7) . ?
C820 C822 1.595(8) . ?
C820 C823 1.591(9) . ?
C821 H82A 0.9800 . ?
C821 H82B 0.9800 . ?
C821 H82C 0.9800 . ?
C822 H82D 0.9800 . ?
C822 H82E 0.9800 . ?
C822 H82F 0.9800 . ?
C823 H82G 0.9800 . ?
C823 H82H 0.9800 . ?
C823 H82I 0.9800 . ?
C840 C841 1.591(9) . ?
C840 C842 1.578(10) . ?
C840 C843 1.522(10) . ?
C841 H84A 0.9800 . ?
C841 H84B 0.9800 . ?
C841 H84C 0.9800 . ?
C842 H84D 0.9800 . ?
C842 H84E 0.9800 . ?
C842 H84F 0.9800 . ?
C843 H84G 0.9801 . ?
C843 H84H 0.9801 . ?
C843 H84I 0.9801 . ?
C900 H90A 0.9900 . ?
C900 H90B 0.9900 . ?
C900 C901 1.537(9) . ?
C901 H90C 0.9900 . ?
C901 H90D 0.9900 . ?
C901 C902 1.505(8) . ?
C902 H90E 0.9900 . ?
C902 H90F 0.9900 . ?
C902 C903 1.499(7) . ?
C903 H90G 0.9900 . ?
C903 H90H 0.9900 . ?
C904 H90I 0.9900 . ?
C904 H90J 0.9900 . ?
C904 C905 1.505(8) . ?
C905 H90K 0.9900 . ?
C905 H90L 0.9900 . ?
C905 C906 1.501(9) . ?
C906 H90M 0.9900 . ?
C906 H90N 0.9900 . ?
C906 C907 1.531(9) . ?
C907 H90O 0.9900 . ?
C907 H90P 0.9900 . ?
C908 H90Q 0.9900 . ?
C908 H90R 0.9900 . ?
C908 C909 1.537(8) . ?
C909 H90S 0.9900 . ?
C909 H90T 0.9900 . ?
C909 C910 1.183(11) . ?
C910 H91A 0.9900 . ?
C910 H91B 0.9900 . ?
C910 C911 1.451(11) . ?
C911 H91C 0.9900 . ?
C911 H91D 0.9900 . ?
C912 H91E 0.9900 . ?
C912 H91F 0.9900 . ?
C912 C913 1.489(9) . ?
C913 H91G 0.9900 . ?
C913 H91H 0.9900 . ?
C913 C914 1.485(9) . ?
C914 H91I 0.9900 . ?
C914 H91J 0.9900 . ?
C914 C915 1.657(9) . ?
C915 H91K 0.9900 . ?
C915 H91L 0.9900 . ?
Ce3 O9AA 2.144(4) . ?
Ce3 O11 2.179(3) . ?
Ce3 O12 2.168(3) . ?
Ce3 O15 2.171(4) . ?
Ce3 O23 2.496(4) . ?
Ce3 O24 2.479(4) . ?
Ce4 O9 2.103(5) . ?
Ce4 O10 2.150(3) . ?
Ce4 O13 2.196(4) . ?
Ce4 O14 2.220(5) . ?
Ce4 O21 2.473(5) . ?
Ce4 O22 2.551(4) . ?
O9AA C31A 1.408(6) . ?
O9 C61A 1.429(6) . ?
O10 C51A 1.417(5) . ?
O11 C81A 1.395(4) . ?
O12 C71A 1.387(5) . ?
O13 C8BA 1.331(6) . ?
O14 C21A 1.375(6) . ?
O15 C41A 1.368(7) . ?
O21 C916 1.616(8) . ?
O21 C919 1.409(10) . ?
O22 C920 1.458(10) . ?
O22 C925 1.530(10) . ?
O23 C924 1.447(7) . ?
O23 C928 1.444(9) . ?
O24 C929 1.515(8) . ?
O24 C932 1.710(10) . ?
C1C H1C 1.0000 . ?
C1C C2C 1.589(7) . ?
C1C C50A 1.572(7) . ?
C1C C60A 1.483(8) . ?
C1A H1A 1.0000 . ?
C1A C2A 1.528(7) . ?
C1A C10A 1.593(7) . ?
C1A C20A 1.557(8) . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C5A C8A 1.448(6) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9500 . ?
C6C H6C 0.9500 . ?
C6C C5C 1.3900 . ?
C6C C7C 1.3900 . ?
C5C C4C 1.3900 . ?
C5C C8C 1.631(6) . ?
C4C H4C 0.9500 . ?
C4C C3C 1.3900 . ?
C3C H3C 0.9500 . ?
C3C C2C 1.3900 . ?
C2C C7C 1.3900 . ?
C7C H7C 0.9500 . ?
C7AA H7AA 0.9800 . ?
C7AA H7AB 0.9800 . ?
C7AA H7AC 0.9800 . ?
C7AA C125 1.592(10) . ?
C8BA C12A 1.3900 . ?
C8BA C10A 1.3900 . ?
C12A C13A 1.3900 . ?
C12A C125 1.709(8) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C14A C145 1.551(9) . ?
C15A H15A 0.9500 . ?
C15A C10A 1.3900 . ?
C8C H8C 1.0000 . ?
C8C C70A 1.517(7) . ?
C8C C80A 1.439(6) . ?
C8A H8A 1.0000 . ?
C8A C30A 1.476(9) . ?
C8A C40A 1.628(9) . ?
C23A H23A 0.9500 . ?
C23A C22A 1.3900 . ?
C23A C24A 1.3900 . ?
C22A C21A 1.3900 . ?
C22A C225 1.323(6) . ?
C21A C20A 1.3900 . ?
C20A C25A 1.3900 . ?
C25A H25A 0.9500 . ?
C25A C24A 1.3900 . ?
C24A C245 1.585(6) . ?
C30A C31A 1.394(9) . ?
C30A C35A 1.360(8) . ?
C31A C32A 1.471(9) . ?
C32A C33A 1.418(9) . ?
C32A C325 1.537(10) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.414(12) . ?
C34A C35A 1.311(9) . ?
C34A C345 1.752(9) . ?
C35A H35A 0.9500 . ?
C40A C41A 1.410(8) . ?
C40A C45A 1.367(8) . ?
C41A C42A 1.428(10) . ?
C42A C43A 1.417(9) . ?
C42A C425 1.468(10) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.388(9) . ?
C44A C45A 1.288(9) . ?
C44A C445 1.566(8) . ?
C45A H45A 0.9500 . ?
C51A C52A 1.3900 . ?
C51A C50A 1.3900 . ?
C52A C53A 1.3900 . ?
C52A C525 1.558(9) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.3900 . ?
C54A C55A 1.3900 . ?
C54A C545 1.534(9) . ?
C55A H55A 0.9500 . ?
C55A C50A 1.3900 . ?
C63A H63A 0.9500 . ?
C63A C62A 1.3900 . ?
C63A C64A 1.3900 . ?
C62A C61A 1.3900 . ?
C62A C625 1.597(9) . ?
C61A C60A 1.3900 . ?
C60A C65A 1.3900 . ?
C65A H65A 0.9500 . ?
C65A C64A 1.3900 . ?
C64A C645 1.634(9) . ?
C70A C71A 1.404(8) . ?
C70A C75A 1.526(6) . ?
C71A C72A 1.430(8) . ?
C72A C73A 1.407(7) . ?
C72A C725 1.618(10) . ?
C73A H73A 0.9500 . ?
C73A C74A 1.371(10) . ?
C74A C75A 1.288(8) . ?
C74A C745 1.548(8) . ?
C75A H75A 0.9500 . ?
C85A H85A 0.9500 . ?
C85A C80A 1.3900 . ?
C85A C84A 1.3900 . ?
C80A C81A 1.3900 . ?
C81A C82A 1.3900 . ?
C82A C83A 1.3900 . ?
C82A C825 1.623(6) . ?
C83A H83A 0.9500 . ?
C83A C84A 1.3900 . ?
C84A C845 1.603(7) . ?
C125 C126 1.613(8) . ?
C125 C127 1.632(10) . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
C127 H12M 0.9800 . ?
C127 H12N 0.9800 . ?
C127 H12O 0.9800 . ?
C145 C146 1.537(9) . ?
C145 C147 1.524(9) . ?
C145 C148 1.532(10) . ?
C146 H14J 0.9800 . ?
C146 H14K 0.9800 . ?
C146 H14L 0.9800 . ?
C147 H14M 0.9800 . ?
C147 H14N 0.9800 . ?
C147 H14O 0.9800 . ?
C148 H14P 0.9800 . ?
C148 H14Q 0.9800 . ?
C148 H14R 0.9800 . ?
C225 C226 1.728(7) . ?
C225 C227 1.755(7) . ?
C225 C228 1.484(7) . ?
C226 H22J 0.9800 . ?
C226 H22K 0.9800 . ?
C226 H22L 0.9800 . ?
C227 H22M 0.9800 . ?
C227 H22N 0.9800 . ?
C227 H22O 0.9800 . ?
C228 H22P 0.9800 . ?
C228 H22Q 0.9800 . ?
C228 H22R 0.9800 . ?
C245 C246 1.594(9) . ?
C245 C248 1.538(8) . ?
C245 C247 1.609(8) . ?
C246 H24J 0.9800 . ?
C246 H24K 0.9800 . ?
C246 H24L 0.9800 . ?
C325 C326 1.626(8) . ?
C325 C327 1.647(9) . ?
C325 C328 1.482(9) . ?
C326 H32J 0.9800 . ?
C326 H32K 0.9800 . ?
C326 H32L 0.9800 . ?
C327 H32M 0.9800 . ?
C327 H32N 0.9800 . ?
C327 H32O 0.9800 . ?
C328 H32P 0.9800 . ?
C328 H32Q 0.9800 . ?
C328 H32R 0.9800 . ?
C345 C346 1.338(9) . ?
C345 C347 1.404(11) . ?
C345 C348 1.840(11) . ?
C346 H34J 0.9800 . ?
C346 H34K 0.9800 . ?
C346 H34L 0.9800 . ?
C347 H34M 0.9800 . ?
C347 H34N 0.9800 . ?
C347 H34O 0.9800 . ?
C348 H34P 0.9800 . ?
C348 H34Q 0.9800 . ?
C348 H34R 0.9800 . ?
C425 C426 1.409(10) . ?
C425 C427 1.757(9) . ?
C425 C428 1.656(11) . ?
C426 H42J 0.9800 . ?
C426 H42K 0.9800 . ?
C426 H42L 0.9800 . ?
C427 H42M 0.9800 . ?
C427 H42N 0.9800 . ?
C427 H42O 0.9800 . ?
C428 H42P 0.9800 . ?
C428 H42Q 0.9800 . ?
C428 H42R 0.9800 . ?
C445 C446 1.627(10) . ?
C445 C447 1.601(9) . ?
C445 C448 1.572(7) . ?
C446 H44J 0.9800 . ?
C446 H44K 0.9800 . ?
C446 H44L 0.9800 . ?
C447 H44M 0.9800 . ?
C447 H44N 0.9800 . ?
C447 H44O 0.9800 . ?
C448 H44P 0.9800 . ?
C448 H44Q 0.9800 . ?
C448 H44R 0.9800 . ?
C525 C526 1.659(10) . ?
C525 C527 1.713(14) . ?
C525 C528 1.423(8) . ?
C526 H52J 0.9800 . ?
C526 H52K 0.9800 . ?
C526 H52L 0.9800 . ?
C527 H52M 0.9800 . ?
C527 H52N 0.9800 . ?
C527 H52O 0.9800 . ?
C528 H52P 0.9800 . ?
C528 H52Q 0.9800 . ?
C528 H52R 0.9800 . ?
C545 C546 1.626(11) . ?
C545 C547 1.532(11) . ?
C545 C548 1.549(10) . ?
C546 H54J 0.9800 . ?
C546 H54K 0.9800 . ?
C546 H54L 0.9800 . ?
C547 H54M 0.9801 . ?
C547 H54N 0.9800 . ?
C547 H54O 0.9800 . ?
C548 H54P 0.9800 . ?
C548 H54Q 0.9800 . ?
C548 H54R 0.9800 . ?
C625 C626 1.578(11) . ?
C625 C627 1.504(13) . ?
C625 C628 1.566(10) . ?
C626 H62J 0.9800 . ?
C626 H62K 0.9800 . ?
C626 H62L 0.9800 . ?
C627 H62M 0.9800 . ?
C627 H62N 0.9800 . ?
C627 H62O 0.9800 . ?
C628 H62P 0.9800 . ?
C628 H62Q 0.9800 . ?
C628 H62R 0.9800 . ?
C645 C646 1.522(11) . ?
C645 C647 1.538(14) . ?
C645 C648 1.800(16) . ?
C646 H64J 0.9800 . ?
C646 H64K 0.9800 . ?
C646 H64L 0.9800 . ?
C647 H64M 0.9800 . ?
C647 H64N 0.9800 . ?
C647 H64O 0.9800 . ?
C648 H64P 0.9800 . ?
C648 H64Q 0.9800 . ?
C648 H64R 0.9800 . ?
C725 C726 1.608(10) . ?
C725 C727 1.597(9) . ?
C725 C728 1.503(10) . ?
C726 H72J 0.9801 . ?
C726 H72K 0.9801 . ?
C726 H72L 0.9801 . ?
C727 H72M 0.9800 . ?
C727 H72N 0.9800 . ?
C727 H72O 0.9800 . ?
C728 H72P 0.9800 . ?
C728 H72Q 0.9800 . ?
C728 H72R 0.9800 . ?
C745 C746 1.629(10) . ?
C745 C747 1.531(10) . ?
C745 C748 1.593(12) . ?
C746 H74J 0.9800 . ?
C746 H74K 0.9800 . ?
C746 H74L 0.9800 . ?
C747 H74M 0.9800 . ?
C747 H74N 0.9800 . ?
C747 H74O 0.9800 . ?
C748 H74P 0.9800 . ?
C748 H74Q 0.9800 . ?
C748 H74R 0.9800 . ?
C825 C826 1.642(8) . ?
C825 C827 1.452(9) . ?
C825 C828 1.567(9) . ?
C826 H82J 0.9800 . ?
C826 H82K 0.9800 . ?
C826 H82L 0.9800 . ?
C827 H82M 0.9800 . ?
C827 H82N 0.9800 . ?
C827 H82O 0.9800 . ?
C828 H82P 0.9800 . ?
C828 H82Q 0.9800 . ?
C828 H82R 0.9800 . ?
C845 C846 1.528(13) . ?
C845 C847 1.481(10) . ?
C845 C848 1.460(13) . ?
C846 H84J 0.9800 . ?
C846 H84K 0.9800 . ?
C846 H84L 0.9800 . ?
C847 H84M 0.9800 . ?
C847 H84N 0.9800 . ?
C847 H84O 0.9800 . ?
C848 H84P 0.9800 . ?
C848 H84Q 0.9800 . ?
C848 H84R 0.9800 . ?
C916 H91M 0.9900 . ?
C916 H91N 0.9900 . ?
C916 C917 1.109(13) . ?
C917 H91O 0.9900 . ?
C917 H91P 0.9900 . ?
C917 C918 1.526(11) . ?
C918 H91Q 0.9900 . ?
C918 H91R 0.9900 . ?
C918 C919 1.433(11) . ?
C919 H91S 0.9900 . ?
C919 H91T 0.9900 . ?
C920 H92A 0.9900 . ?
C920 H92B 0.9900 . ?
C920 C921 1.515(10) . ?
C921 H92C 0.9900 . ?
C921 H92D 0.9900 . ?
C921 C922 1.609(12) . ?
C922 H92E 0.9900 . ?
C922 H92F 0.9900 . ?
C922 C925 1.616(10) . ?
C924 H92G 0.9900 . ?
C924 H92H 0.9900 . ?
C924 C926 1.513(9) . ?
C925 H92I 0.9900 . ?
C925 H92J 0.9900 . ?
C926 H92K 0.9900 . ?
C926 H92L 0.9900 . ?
C926 C927 1.410(13) . ?
C927 H92M 0.9900 . ?
C927 H92N 0.9900 . ?
C927 C928 1.780(12) . ?
C928 H92O 0.9900 . ?
C928 H92P 0.9900 . ?
C929 H92Q 0.9900 . ?
C929 H92R 0.9900 . ?
C929 C930 1.565(9) . ?
C930 H93A 0.9900 . ?
C930 H93B 0.9900 . ?
C930 C931 1.556(9) . ?
C931 H93C 0.9900 . ?
C931 H93D 0.9900 . ?
C931 C932 1.559(9) . ?
C932 H93E 0.9900 . ?
C932 H93F 0.9900 . ?
C937 H937 0.9500 . ?
C937 C938 1.3900 . ?
C937 C936 1.3900 . ?
C938 H938 0.9500 . ?
C938 C933 1.3900 . ?
C933 H933 0.9500 . ?
C933 C934 1.3900 . ?
C934 H934 0.9500 . ?
C934 C935 1.3900 . ?
C935 H935 0.9500 . ?
C935 C936 1.3900 . ?
C936 H936 0.9500 . ?
C943 H943 0.9500 . ?
C943 C944 1.3900 . ?
C943 C942 1.3900 . ?
C944 H944 0.9500 . ?
C944 C939 1.3900 . ?
C939 H939 0.9500 . ?
C939 C940 1.3900 . ?
C940 H940 0.9500 . ?
C940 C941 1.3900 . ?
C941 H941 0.9500 . ?
C941 C942 1.3900 . ?
C942 H942 0.9500 . ?
C248 H24M 0.9801 . ?
C248 H24N 0.9801 . ?
C248 H24O 0.9801 . ?
C247 H24P 0.9800 . ?
C247 H24Q 0.9800 . ?
C247 H24R 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ce1 O4 92.16(13) . . ?
O3 Ce1 O8 87.49(13) . . ?
O3 Ce1 O19 83.33(11) . . ?
O3 Ce1 O20 159.49(11) . . ?
O4 Ce1 O19 81.45(11) . . ?
O4 Ce1 O20 96.78(13) . . ?
O7 Ce1 O3 112.86(11) . . ?
O7 Ce1 O4 87.87(11) . . ?
O7 Ce1 O8 91.15(12) . . ?
O7 Ce1 O19 161.03(12) . . ?
O7 Ce1 O20 85.97(11) . . ?
O8 Ce1 O4 178.74(11) . . ?
O8 Ce1 O19 99.71(11) . . ?
O8 Ce1 O20 83.94(12) . . ?
O20 Ce1 O19 79.82(11) . . ?
O1 Ce2 O2 93.00(14) . . ?
O1 Ce2 O17 85.31(15) . . ?
O1 Ce2 O18 162.33(13) . . ?
O2 Ce2 O17 85.50(14) . . ?
O2 Ce2 O18 97.15(13) . . ?
O5 Ce2 O1 109.31(13) . . ?
O5 Ce2 O2 87.84(13) . . ?
O5 Ce2 O6 91.09(14) . . ?
O5 Ce2 O17 164.24(16) . . ?
O5 Ce2 O18 85.56(14) . . ?
O6 Ce2 O1 87.78(15) . . ?
O6 Ce2 O2 178.84(15) . . ?
O6 Ce2 O17 95.43(15) . . ?
O6 Ce2 O18 82.31(14) . . ?
O17 Ce2 O18 81.13(15) . . ?
C11 O1 Ce2 147.4(3) . . ?
C21 O2 Ce2 149.6(3) . . ?
C31 O3 Ce1 149.2(4) . . ?
C41 O4 Ce1 153.7(3) . . ?
C51 O5 Ce2 147.8(3) . . ?
C61 O6 Ce2 158.5(3) . . ?
C71 O7 Ce1 150.5(3) . . ?
C81 O8 Ce1 154.1(2) . . ?
C900 O17 Ce2 131.1(4) . . ?
C900 O17 C903 109.4(5) . . ?
C903 O17 Ce2 117.5(3) . . ?
C904 O18 Ce2 129.5(4) . . ?
C904 O18 C907 112.9(5) . . ?
C907 O18 Ce2 117.3(3) . . ?
C908 O19 Ce1 115.8(3) . . ?
C911 O19 Ce1 140.1(4) . . ?
C911 O19 C908 103.1(4) . . ?
C912 O20 Ce1 130.3(3) . . ?
C912 O20 C915 113.4(4) . . ?
C915 O20 Ce1 116.3(3) . . ?
C2 C1 H1 106.9 . . ?
C10 C1 H1 106.8 . . ?
C10 C1 C2 112.3(3) . . ?
C10 C1 C20 111.6(4) . . ?
C20 C1 H1 106.8 . . ?
C20 C1 C2 111.9(4) . . ?
C2B C1B H1B 106.5 . . ?
C2B C1B C60 117.2(4) . . ?
C50 C1B H1B 106.5 . . ?
C50 C1B C2B 111.0(4) . . ?
C50 C1B C60 108.5(4) . . ?
C60 C1B H1B 106.6 . . ?
C3B C2B C1B 121.4(5) . . ?
C3B C2B C7B 119.2(4) . . ?
C7B C2B C1B 118.9(4) . . ?
C2B C3B H3B 122.2 . . ?
C2B C3B C4B 115.5(5) . . ?
C4B C3B H3B 122.2 . . ?
C3B C4B H4B 116.1 . . ?
C5B C4B C3B 127.9(5) . . ?
C5B C4B H4B 116.1 . . ?
C4B C5B C6B 113.4(5) . . ?
C4B C5B C8B 126.8(5) . . ?
C6B C5B C8B 119.7(5) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 123.5(2) . . ?
C4 C5 C8 116.4(2) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 C1 125.8(3) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 114.2(3) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 C6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C5B C6B H6B 117.6 . . ?
C7B C6B C5B 124.8(5) . . ?
C7B C6B H6B 117.6 . . ?
C2B C7B H7B 120.8 . . ?
C6B C7B C2B 118.3(4) . . ?
C6B C7B H7B 120.9 . . ?
C5 C8 H8 105.3 . . ?
C30 C8 C5 111.7(4) . . ?
C30 C8 H8 105.3 . . ?
C30 C8 C40 111.9(4) . . ?
C40 C8 C5 116.3(4) . . ?
C40 C8 H8 105.2 . . ?
C5B C8B H8B 105.8 . . ?
C5B C8B C70 118.3(4) . . ?
C5B C8B C80 109.0(5) . . ?
C70 C8B H8B 105.8 . . ?
C70 C8B C80 111.4(4) . . ?
C80 C8B H8B 105.7 . . ?
C1 C10 C11 117.6(4) . . ?
C15 C10 C1 122.2(5) . . ?
C15 C10 C11 120.1(4) . . ?
O1 C11 C10 117.5(3) . . ?
O1 C11 C12 124.3(5) . . ?
C12 C11 C10 117.8(5) . . ?
C11 C12 C120 116.4(5) . . ?
C13 C12 C11 122.5(5) . . ?
C13 C12 C120 120.9(4) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.6(5) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 117.5(6) . . ?
C13 C14 C140 119.8(5) . . ?
C15 C14 C140 122.0(6) . . ?
C10 C15 C14 118.7(6) . . ?
C10 C15 H15 120.7 . . ?
C14 C15 H15 120.6 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 C240 114.8(3) . . ?
C25 C24 C240 124.5(3) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 C24 120.0 . . ?
C20 C25 H25 120.0 . . ?
C25 C20 C1 126.8(3) . . ?
C25 C20 C21 120.0 . . ?
C21 C20 C1 113.2(3) . . ?
O2 C21 C20 128.0(3) . . ?
O2 C21 C22 111.9(3) . . ?
C22 C21 C20 120.0 . . ?
C23 C22 C220 108.6(3) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 C220 130.8(3) . . ?
C31 C30 C8 120.9(4) . . ?
C35 C30 C8 120.9(5) . . ?
C35 C30 C31 118.2(5) . . ?
O3 C31 C30 118.0(5) . . ?
O3 C31 C32 121.2(5) . . ?
C32 C31 C30 120.8(4) . . ?
C31 C32 C33 117.5(5) . . ?
C31 C32 C320 122.3(4) . . ?
C33 C32 C320 117.5(5) . . ?
C32 C33 H33 116.9 . . ?
C34 C33 C32 126.2(5) . . ?
C34 C33 H33 117.0 . . ?
C33 C34 C35 111.5(4) . . ?
C33 C34 C340 118.5(5) . . ?
C340 C34 C35 129.5(5) . . ?
C30 C35 C34 125.3(5) . . ?
C30 C35 H35 117.3 . . ?
C34 C35 H35 117.4 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 C420 123.1(2) . . ?
C43 C42 C420 116.8(2) . . ?
O4 C41 C42 121.8(2) . . ?
O4 C41 C40 118.2(2) . . ?
C40 C41 C42 120.0 . . ?
C41 C40 C8 124.0(3) . . ?
C41 C40 C45 120.0 . . ?
C45 C40 C8 116.0(3) . . ?
C40 C45 H45 120.0 . . ?
C40 C45 C44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C44 C440 116.4(3) . . ?
C43 C44 C45 120.0 . . ?
C43 C44 C440 123.3(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 C540 113.2(2) . . ?
C53 C54 C540 126.8(2) . . ?
C54 C55 H55 120.0 . . ?
C50 C55 C54 120.0 . . ?
C50 C55 H55 120.0 . . ?
C55 C50 C1B 120.4(3) . . ?
C55 C50 C51 120.0 . . ?
C51 C50 C1B 119.2(3) . . ?
C50 C51 O5 120.7(3) . . ?
C2AA C51 O5 118.9(3) . . ?
C2AA C51 C50 120.0 . . ?
C51 C2AA C53 120.0 . . ?
C51 C2AA C520 120.6(3) . . ?
C53 C2AA C520 119.3(3) . . ?
C54 C53 H53 120.0 . . ?
C2AA C53 C54 120.0 . . ?
C2AA C53 H53 120.0 . . ?
C61 C60 C1B 114.6(5) . . ?
C65 C60 C1B 125.1(5) . . ?
C65 C60 C61 120.3(5) . . ?
O6 C61 C60 119.6(4) . . ?
O6 C61 C62 123.8(5) . . ?
C62 C61 C60 116.6(5) . . ?
C61 C62 C620 125.5(5) . . ?
C63 C62 C61 120.5(5) . . ?
C63 C62 C620 113.5(5) . . ?
C62 C63 H63 119.4 . . ?
C62 C63 C64 121.3(5) . . ?
C64 C63 H63 119.3 . . ?
C63 C64 C640 118.9(5) . . ?
C65 C64 C63 119.8(5) . . ?
C65 C64 C640 120.5(5) . . ?
C60 C65 H65 119.6 . . ?
C64 C65 C60 120.8(5) . . ?
C64 C65 H65 119.6 . . ?
C71 C70 C8B 120.0(4) . . ?
C71 C70 C75 119.8(5) . . ?
C75 C70 C8B 118.2(5) . . ?
C70 C71 O7 119.9(4) . . ?
C70 C71 C72 122.8(4) . . ?
C72 C71 O7 117.3(5) . . ?
C71 C72 C73 117.6(5) . . ?
C71 C72 C720 127.8(4) . . ?
C73 C72 C720 114.5(4) . . ?
C72 C73 H73 119.3 . . ?
C74 C73 C72 121.4(5) . . ?
C74 C73 H73 119.3 . . ?
C73 C74 C75 116.8(5) . . ?
C73 C74 C740 120.9(6) . . ?
C75 C74 C740 121.3(6) . . ?
C70 C75 C74 121.0(6) . . ?
C70 C75 H75 119.4 . . ?
C74 C75 H75 119.6 . . ?
C82 C83 H83 120.0 . . ?
C82 C83 C84 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 C820 120.0(2) . . ?
C81 C82 C820 119.0(2) . . ?
C82 C81 O8 120.1(2) . . ?
C80 C81 O8 119.8(2) . . ?
C80 C81 C82 120.0 . . ?
C81 C80 C8B 120.2(3) . . ?
C81 C80 C85 120.0 . . ?
C85 C80 C8B 119.7(3) . . ?
C80 C85 H85 120.0 . . ?
C84 C85 C80 120.0 . . ?
C84 C85 H85 120.0 . . ?
C83 C84 C840 123.4(3) . . ?
C85 C84 C83 120.0 . . ?
C85 C84 C840 116.1(3) . . ?
C121 C120 C12 110.6(6) . . ?
C122 C120 C12 108.5(5) . . ?
C122 C120 C121 104.9(5) . . ?
C123 C120 C12 113.8(5) . . ?
C123 C120 C121 103.7(5) . . ?
C123 C120 C122 114.9(6) . . ?
C120 C121 H12A 109.5 . . ?
C120 C121 H12B 109.3 . . ?
C120 C121 H12C 109.6 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C120 C122 H12D 109.5 . . ?
C120 C122 H12E 109.4 . . ?
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 109.6 . . ?
C120 C123 H12I 109.4 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C14 C140 C143 106.6(7) . . ?
C141 C140 C14 116.5(7) . . ?
C141 C140 C142 125.3(8) . . ?
C141 C140 C143 110.2(6) . . ?
C142 C140 C14 109.3(6) . . ?
C142 C140 C143 82.2(7) . . ?
C140 C141 H14A 109.6 . . ?
C140 C141 H14B 109.3 . . ?
C140 C141 H14C 109.5 . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C140 C142 H14D 109.5 . . ?
C140 C142 H14E 109.6 . . ?
C140 C142 H14F 109.5 . . ?
H14D C142 H14E 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.4 . . ?
C140 C143 H14G 109.4 . . ?
C140 C143 H14H 109.5 . . ?
C140 C143 H14I 109.5 . . ?
H14G C143 H14H 109.5 . . ?
H14G C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
C221 C220 C22 108.9(4) . . ?
C221 C220 C222 112.9(6) . . ?
C221 C220 C223 109.3(5) . . ?
C222 C220 C22 105.4(4) . . ?
C222 C220 C223 104.3(5) . . ?
C223 C220 C22 116.0(5) . . ?
C220 C221 H22A 109.7 . . ?
C220 C221 H22B 109.5 . . ?
C220 C221 H22C 109.3 . . ?
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 109.6 . . ?
C220 C223 H22H 109.6 . . ?
C220 C223 H22I 109.3 . . ?
H22G C223 H22H 109.5 . . ?
H22G C223 H22I 109.5 . . ?
H22H C223 H22I 109.5 . . ?
C241 C240 C24 111.6(6) . . ?
C241 C240 C243 103.1(7) . . ?
C242 C240 C24 114.6(7) . . ?
C242 C240 C241 113.9(8) . . ?
C242 C240 C243 106.5(7) . . ?
C243 C240 C24 105.9(6) . . ?
C240 C241 H24A 109.6 . . ?
C240 C241 H24B 109.4 . . ?
C240 C241 H24C 109.5 . . ?
H24A C241 H24B 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C240 C242 H24D 109.5 . . ?
C240 C242 H24E 109.5 . . ?
C240 C242 H24F 109.4 . . ?
H24D C242 H24E 109.5 . . ?
H24D C242 H24F 109.5 . . ?
H24E C242 H24F 109.5 . . ?
C240 C243 H24G 109.3 . . ?
C240 C243 H24H 109.5 . . ?
C240 C243 H24I 109.6 . . ?
H24G C243 H24H 109.5 . . ?
H24G C243 H24I 109.5 . . ?
H24H C243 H24I 109.5 . . ?
C321 C320 C32 100.7(5) . . ?
C322 C320 C32 113.5(4) . . ?
C322 C320 C321 103.9(4) . . ?
C323 C320 C32 114.1(5) . . ?
C323 C320 C321 119.5(5) . . ?
C323 C320 C322 105.0(6) . . ?
C320 C321 H32A 109.5 . . ?
C320 C321 H32B 109.5 . . ?
C320 C321 H32C 109.4 . . ?
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 109.4 . . ?
H32D C322 H32E 109.5 . . ?
H32D C322 H32F 109.5 . . ?
H32E C322 H32F 109.5 . . ?
C320 C323 H32G 109.4 . . ?
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 C341 109.3(5) . . ?
C34 C340 C342 109.1(5) . . ?
C34 C340 C343 117.4(6) . . ?
C342 C340 C341 106.4(5) . . ?
C342 C340 C343 107.1(5) . . ?
C343 C340 C341 106.9(5) . . ?
C340 C341 H34A 109.5 . . ?
C340 C341 H34B 109.5 . . ?
C340 C341 H34C 109.4 . . ?
H34A C341 H34B 109.5 . . ?
H34A C341 H34C 109.5 . . ?
H34B C341 H34C 109.5 . . ?
C340 C342 H34D 109.4 . . ?
C340 C342 H34E 109.5 . . ?
C340 C342 H34F 109.5 . . ?
H34D C342 H34E 109.5 . . ?
H34D C342 H34F 109.5 . . ?
H34E C342 H34F 109.5 . . ?
C340 C343 H34G 109.5 . . ?
C340 C343 H34H 109.5 . . ?
C340 C343 H34I 109.4 . . ?
H34G C343 H34H 109.5 . . ?
H34G C343 H34I 109.5 . . ?
H34H C343 H34I 109.5 . . ?
C42 C420 C421 104.8(4) . . ?
C422 C420 C42 111.0(4) . . ?
C422 C420 C421 105.3(5) . . ?
C422 C420 C423 114.6(6) . . ?
C423 C420 C42 115.2(5) . . ?
C423 C420 C421 104.8(5) . . ?
C420 C421 H42A 109.4 . . ?
C420 C421 H42B 109.6 . . ?
C420 C421 H42C 109.4 . . ?
H42A C421 H42B 109.5 . . ?
H42A C421 H42C 109.5 . . ?
H42B C421 H42C 109.5 . . ?
C420 C422 H42D 109.4 . . ?
C420 C422 H42E 109.7 . . ?
C420 C422 H42F 109.3 . . ?
H42D C422 H42E 109.5 . . ?
H42D C422 H42F 109.5 . . ?
H42E C422 H42F 109.5 . . ?
C420 C423 H42G 109.3 . . ?
C420 C423 H42H 109.6 . . ?
C420 C423 H42I 109.5 . . ?
H42G C423 H42H 109.5 . . ?
H42G C423 H42I 109.5 . . ?
H42H C423 H42I 109.5 . . ?
C441 C440 C44 103.2(5) . . ?
C442 C440 C44 109.0(7) . . ?
C442 C440 C441 112.6(6) . . ?
C443 C440 C44 112.2(4) . . ?
C443 C440 C441 109.6(5) . . ?
C443 C440 C442 110.2(8) . . ?
C440 C441 H44A 109.5 . . ?
C440 C441 H44B 109.5 . . ?
C440 C441 H44C 109.5 . . ?
H44A C441 H44B 109.5 . . ?
H44A C441 H44C 109.5 . . ?
H44B C441 H44C 109.5 . . ?
C440 C442 H44D 109.3 . . ?
C440 C442 H44E 109.5 . . ?
C440 C442 H44F 109.7 . . ?
H44D C442 H44E 109.5 . . ?
H44D C442 H44F 109.5 . . ?
H44E C442 H44F 109.5 . . ?
C440 C443 H44G 109.6 . . ?
C440 C443 H44H 109.5 . . ?
C440 C443 H44I 109.4 . . ?
H44G C443 H44H 109.5 . . ?
H44G C443 H44I 109.5 . . ?
H44H C443 H44I 109.5 . . ?
C521 C520 C2AA 107.7(5) . . ?
C522 C520 C2AA 111.3(5) . . ?
C522 C520 C521 113.4(6) . . ?
C522 C520 C523 111.5(6) . . ?
C523 C520 C2AA 107.4(5) . . ?
C523 C520 C521 105.0(5) . . ?
C520 C521 H52A 109.6 . . ?
C520 C521 H52B 109.4 . . ?
C520 C521 H52C 109.4 . . ?
H52A C521 H52B 109.5 . . ?
H52A C521 H52C 109.5 . . ?
H52B C521 H52C 109.5 . . ?
C520 C522 H52D 109.5 . . ?
C520 C522 H52E 109.4 . . ?
C520 C522 H52F 109.6 . . ?
H52D C522 H52E 109.5 . . ?
H52D C522 H52F 109.5 . . ?
H52E C522 H52F 109.5 . . ?
C520 C523 H52G 109.4 . . ?
C520 C523 H52H 109.4 . . ?
C520 C523 H52I 109.6 . . ?
H52G C523 H52H 109.5 . . ?
H52G C523 H52I 109.5 . . ?
H52H C523 H52I 109.5 . . ?
C54 C540 C541 110.1(4) . . ?
C542 C540 C54 108.6(5) . . ?
C542 C540 C541 97.1(4) . . ?
C543 C540 C54 119.9(5) . . ?
C543 C540 C541 110.0(5) . . ?
C543 C540 C542 108.7(5) . . ?
C540 C541 H54A 109.4 . . ?
C540 C541 H54B 109.4 . . ?
C540 C541 H54C 109.6 . . ?
H54A C541 H54B 109.5 . . ?
H54A C541 H54C 109.5 . . ?
H54B C541 H54C 109.5 . . ?
C540 C542 H54D 109.4 . . ?
C540 C542 H54E 109.4 . . ?
C540 C542 H54F 109.6 . . ?
H54D C542 H54E 109.5 . . ?
H54D C542 H54F 109.5 . . ?
H54E C542 H54F 109.5 . . ?
C540 C543 H54G 109.4 . . ?
C540 C543 H54H 109.4 . . ?
C540 C543 H54I 109.6 . . ?
H54G C543 H54H 109.5 . . ?
H54G C543 H54I 109.5 . . ?
H54H C543 H54I 109.5 . . ?
C62 C620 C621 110.8(5) . . ?
C622 C620 C62 119.9(6) . . ?
C622 C620 C621 106.1(6) . . ?
C622 C620 C623 107.3(7) . . ?
C623 C620 C62 105.7(5) . . ?
C623 C620 C621 106.2(5) . . ?
C620 C621 H62A 109.3 . . ?
C620 C621 H62B 109.6 . . ?
C620 C621 H62C 109.5 . . ?
H62A C621 H62B 109.5 . . ?
H62A C621 H62C 109.5 . . ?
H62B C621 H62C 109.5 . . ?
C620 C622 H62D 109.4 . . ?
C620 C622 H62E 109.6 . . ?
C620 C622 H62F 109.4 . . ?
H62D C622 H62E 109.5 . . ?
H62D C622 H62F 109.5 . . ?
H62E C622 H62F 109.5 . . ?
C620 C623 H62G 109.5 . . ?
C620 C623 H62H 109.3 . . ?
C620 C623 H62I 109.6 . . ?
H62G C623 H62H 109.5 . . ?
H62G C623 H62I 109.5 . . ?
H62H C623 H62I 109.5 . . ?
C64 C640 C641 108.2(6) . . ?
C64 C640 C642 114.0(6) . . ?
C642 C640 C641 115.3(6) . . ?
C643 C640 C64 111.7(5) . . ?
C643 C640 C641 98.8(6) . . ?
C643 C640 C642 108.0(6) . . ?
C640 C641 H64A 109.5 . . ?
C640 C641 H64B 109.3 . . ?
C640 C641 H64C 109.6 . . ?
H64A C641 H64B 109.5 . . ?
H64A C641 H64C 109.5 . . ?
H64B C641 H64C 109.5 . . ?
C640 C642 H64D 109.6 . . ?
C640 C642 H64E 109.3 . . ?
C640 C642 H64F 109.6 . . ?
H64D C642 H64E 109.5 . . ?
H64D C642 H64F 109.5 . . ?
H64E C642 H64F 109.5 . . ?
C640 C643 H64G 109.3 . . ?
C640 C643 H64H 109.6 . . ?
C640 C643 H64I 109.5 . . ?
H64G C643 H64H 109.5 . . ?
H64G C643 H64I 109.5 . . ?
H64H C643 H64I 109.5 . . ?
C72 C720 C721 109.2(4) . . ?
C72 C720 C722 114.4(5) . . ?
C72 C720 C723 116.4(5) . . ?
C722 C720 C721 101.3(4) . . ?
C722 C720 C723 110.8(5) . . ?
C723 C720 C721 102.9(5) . . ?
C720 C721 H72A 109.4 . . ?
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 109.4 . . ?
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 109.4 . . ?
H72G C723 H72H 109.5 . . ?
H72G C723 H72I 109.5 . . ?
H72H C723 H72I 109.5 . . ?
C74 C740 C741 108.3(6) . . ?
C74 C740 C742 111.2(5) . . ?
C742 C740 C741 105.3(6) . . ?
C743 C740 C74 114.4(6) . . ?
C743 C740 C741 102.5(7) . . ?
C743 C740 C742 114.1(6) . . ?
C740 C741 H74A 109.3 . . ?
C740 C741 H74B 109.4 . . ?
C740 C741 H74C 109.7 . . ?
H74A C741 H74B 109.5 . . ?
H74A C741 H74C 109.5 . . ?
H74B C741 H74C 109.5 . . ?
C740 C742 H74D 109.5 . . ?
C740 C742 H74E 109.6 . . ?
C740 C742 H74F 109.4 . . ?
H74D C742 H74E 109.5 . . ?
H74D C742 H74F 109.5 . . ?
H74E C742 H74F 109.5 . . ?
C740 C743 H74G 109.5 . . ?
C740 C743 H74H 109.5 . . ?
C740 C743 H74I 109.5 . . ?
H74G C743 H74H 109.5 . . ?
H74G C743 H74I 109.5 . . ?
H74H C743 H74I 109.5 . . ?
C82 C820 C822 106.8(3) . . ?
C821 C820 C82 114.9(4) . . ?
C821 C820 C822 113.3(5) . . ?
C821 C820 C823 111.6(5) . . ?
C823 C820 C82 109.3(4) . . ?
C823 C820 C822 99.9(4) . . ?
C820 C821 H82A 109.4 . . ?
C820 C821 H82B 109.4 . . ?
C820 C821 H82C 109.6 . . ?
H82A C821 H82B 109.5 . . ?
H82A C821 H82C 109.5 . . ?
H82B C821 H82C 109.5 . . ?
C820 C822 H82D 109.4 . . ?
C820 C822 H82E 109.4 . . ?
C820 C822 H82F 109.7 . . ?
H82D C822 H82E 109.5 . . ?
H82D C822 H82F 109.5 . . ?
H82E C822 H82F 109.5 . . ?
C820 C823 H82G 109.4 . . ?
C820 C823 H82H 109.5 . . ?
C820 C823 H82I 109.6 . . ?
H82G C823 H82H 109.5 . . ?
H82G C823 H82I 109.5 . . ?
H82H C823 H82I 109.5 . . ?
C841 C840 C84 112.0(5) . . ?
C842 C840 C84 107.6(4) . . ?
C842 C840 C841 107.4(5) . . ?
C843 C840 C84 103.0(4) . . ?
C843 C840 C841 113.7(5) . . ?
C843 C840 C842 113.0(6) . . ?
C840 C841 H84A 109.5 . . ?
C840 C841 H84B 109.5 . . ?
C840 C841 H84C 109.4 . . ?
H84A C841 H84B 109.5 . . ?
H84A C841 H84C 109.5 . . ?
H84B C841 H84C 109.5 . . ?
C840 C842 H84D 109.4 . . ?
C840 C842 H84E 109.6 . . ?
C840 C842 H84F 109.4 . . ?
H84D C842 H84E 109.5 . . ?
H84D C842 H84F 109.5 . . ?
H84E C842 H84F 109.5 . . ?
C840 C843 H84G 109.4 . . ?
C840 C843 H84H 109.6 . . ?
C840 C843 H84I 109.5 . . ?
H84G C843 H84H 109.5 . . ?
H84G C843 H84I 109.5 . . ?
H84H C843 H84I 109.5 . . ?
O17 C900 H90A 112.2 . . ?
O17 C900 H90B 112.1 . . ?
O17 C900 C901 97.9(5) . . ?
H90A C900 H90B 109.8 . . ?
C901 C900 H90A 112.2 . . ?
C901 C900 H90B 112.2 . . ?
C900 C901 H90C 110.7 . . ?
C900 C901 H90D 110.7 . . ?
H90C C901 H90D 108.8 . . ?
C902 C901 C900 105.2(5) . . ?
C902 C901 H90C 110.8 . . ?
C902 C901 H90D 110.7 . . ?
C901 C902 H90E 111.3 . . ?
C901 C902 H90F 111.3 . . ?
H90E C902 H90F 109.2 . . ?
C903 C902 C901 102.0(5) . . ?
C903 C902 H90E 111.4 . . ?
C903 C902 H90F 111.4 . . ?
O17 C903 H90G 110.9 . . ?
O17 C903 H90H 110.7 . . ?
C902 C903 O17 104.6(5) . . ?
C902 C903 H90G 110.9 . . ?
C902 C903 H90H 110.8 . . ?
H90G C903 H90H 108.9 . . ?
O18 C904 H90I 111.2 . . ?
O18 C904 H90J 111.2 . . ?
O18 C904 C905 102.7(5) . . ?
H90I C904 H90J 109.1 . . ?
C905 C904 H90I 111.2 . . ?
C905 C904 H90J 111.3 . . ?
C904 C905 H90K 111.5 . . ?
C904 C905 H90L 111.6 . . ?
H90K C905 H90L 109.4 . . ?
C906 C905 C904 101.2(6) . . ?
C906 C905 H90K 111.5 . . ?
C906 C905 H90L 111.5 . . ?
C905 C906 H90M 110.3 . . ?
C905 C906 H90N 110.3 . . ?
C905 C906 C907 107.3(6) . . ?
H90M C906 H90N 108.5 . . ?
C907 C906 H90M 110.2 . . ?
C907 C906 H90N 110.2 . . ?
O18 C907 C906 99.8(5) . . ?
O18 C907 H90O 111.8 . . ?
O18 C907 H90P 111.7 . . ?
C906 C907 H90O 111.9 . . ?
C906 C907 H90P 111.7 . . ?
H90O C907 H90P 109.5 . . ?
O19 C908 H90Q 110.8 . . ?
O19 C908 H90R 110.8 . . ?
O19 C908 C909 104.7(4) . . ?
H90Q C908 H90R 108.8 . . ?
C909 C908 H90Q 110.8 . . ?
C909 C908 H90R 110.8 . . ?
C908 C909 H90S 111.6 . . ?
C908 C909 H90T 111.7 . . ?
H90S C909 H90T 109.4 . . ?
C910 C909 C908 100.5(6) . . ?
C910 C909 H90S 111.5 . . ?
C910 C909 H90T 111.9 . . ?
C909 C910 H91A 109.0 . . ?
C909 C910 H91B 109.5 . . ?
C909 C910 C911 111.7(7) . . ?
H91A C910 H91B 107.9 . . ?
C911 C910 H91A 109.1 . . ?
C911 C910 H91B 109.5 . . ?
O19 C911 C910 105.6(5) . . ?
O19 C911 H91C 110.6 . . ?
O19 C911 H91D 110.7 . . ?
C910 C911 H91C 110.3 . . ?
C910 C911 H91D 110.9 . . ?
H91C C911 H91D 108.7 . . ?
O20 C912 H91E 111.6 . . ?
O20 C912 H91F 111.7 . . ?
O20 C912 C913 100.6(5) . . ?
H91E C912 H91F 109.4 . . ?
C913 C912 H91E 111.6 . . ?
C913 C912 H91F 111.7 . . ?
C912 C913 H91G 110.6 . . ?
C912 C913 H91H 110.7 . . ?
H91G C913 H91H 108.8 . . ?
C914 C913 C912 105.2(5) . . ?
C914 C913 H91G 110.7 . . ?
C914 C913 H91H 110.8 . . ?
C913 C914 H91I 111.2 . . ?
C913 C914 H91J 111.2 . . ?
C913 C914 C915 102.5(5) . . ?
H91I C914 H91J 109.2 . . ?
C915 C914 H91I 111.2 . . ?
C915 C914 H91J 111.4 . . ?
O20 C915 C914 100.1(4) . . ?
O20 C915 H91K 111.8 . . ?
O20 C915 H91L 111.8 . . ?
C914 C915 H91K 111.6 . . ?
C914 C915 H91L 111.8 . . ?
H91K C915 H91L 109.5 . . ?
O9AA Ce3 O11 89.01(15) . . ?
O9AA Ce3 O12 114.74(13) . . ?
O9AA Ce3 O15 89.83(17) . . ?
O9AA Ce3 O23 159.82(14) . . ?
O9AA Ce3 O24 82.61(15) . . ?
O11 Ce3 O23 83.13(13) . . ?
O11 Ce3 O24 102.92(14) . . ?
O12 Ce3 O11 92.24(13) . . ?
O12 Ce3 O15 88.44(15) . . ?
O12 Ce3 O23 84.22(13) . . ?
O12 Ce3 O24 157.38(16) . . ?
O15 Ce3 O11 178.81(15) . . ?
O15 Ce3 O23 97.91(15) . . ?
O15 Ce3 O24 76.71(16) . . ?
O24 Ce3 O23 81.10(14) . . ?
O9 Ce4 O10 90.10(15) . . ?
O9 Ce4 O13 90.54(17) . . ?
O9 Ce4 O14 179.44(14) . . ?
O9 Ce4 O21 81.26(17) . . ?
O9 Ce4 O22 99.85(16) . . ?
O10 Ce4 O13 109.45(14) . . ?
O10 Ce4 O14 90.36(15) . . ?
O10 Ce4 O21 88.13(15) . . ?
O10 Ce4 O22 159.79(14) . . ?
O13 Ce4 O14 89.60(17) . . ?
O13 Ce4 O21 160.70(16) . . ?
O13 Ce4 O22 88.16(15) . . ?
O14 Ce4 O21 98.44(16) . . ?
O14 Ce4 O22 79.62(15) . . ?
O21 Ce4 O22 76.19(15) . . ?
C31A O9AA Ce3 148.9(4) . . ?
C61A O9 Ce4 160.2(3) . . ?
C51A O10 Ce4 146.4(3) . . ?
C81A O11 Ce3 154.1(2) . . ?
C71A O12 Ce3 150.4(4) . . ?
C8BA O13 Ce4 148.5(3) . . ?
C21A O14 Ce4 145.0(3) . . ?
C41A O15 Ce3 152.7(4) . . ?
C916 O21 Ce4 142.9(4) . . ?
C919 O21 Ce4 116.6(4) . . ?
C919 O21 C916 96.8(5) . . ?
C920 O22 Ce4 127.9(5) . . ?
C920 O22 C925 116.0(5) . . ?
C925 O22 Ce4 114.0(4) . . ?
C924 O23 Ce3 118.8(3) . . ?
C928 O23 Ce3 134.7(4) . . ?
C928 O23 C924 106.1(4) . . ?
C929 O24 Ce3 131.1(4) . . ?
C929 O24 C932 109.8(5) . . ?
C932 O24 Ce3 116.6(3) . . ?
C2C C1C H1C 104.0 . . ?
C50A C1C H1C 103.9 . . ?
C50A C1C C2C 117.4(4) . . ?
C60A C1C H1C 104.0 . . ?
C60A C1C C2C 116.7(5) . . ?
C60A C1C C50A 109.0(5) . . ?
C2A C1A H1A 104.5 . . ?
C2A C1A C10A 112.6(4) . . ?
C2A C1A C20A 121.4(6) . . ?
C10A C1A H1A 104.5 . . ?
C20A C1A H1A 104.6 . . ?
C20A C1A C10A 107.6(5) . . ?
C3A C2A C1A 117.3(4) . . ?
C3A C2A C7A 120.0 . . ?
C7A C2A C1A 122.3(4) . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A C8A 117.4(5) . . ?
C6A C5A C8A 122.5(5) . . ?
C5A C6A H6A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C2A C7A H7A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C5C C6C H6C 120.0 . . ?
C5C C6C C7C 120.0 . . ?
C7C C6C H6C 120.0 . . ?
C6C C5C C8C 118.0(3) . . ?
C4C C5C C6C 120.0 . . ?
C4C C5C C8C 122.0(3) . . ?
C5C C4C H4C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C4C C3C C2C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C3C C2C C1C 119.3(3) . . ?
C7C C2C C1C 120.6(3) . . ?
C7C C2C C3C 120.0 . . ?
C6C C7C H7C 120.0 . . ?
C2C C7C C6C 120.0 . . ?
C2C C7C H7C 120.0 . . ?
H7AA C7AA H7AB 109.5 . . ?
H7AA C7AA H7AC 109.5 . . ?
H7AB C7AA H7AC 109.5 . . ?
C125 C7AA H7AA 109.6 . . ?
C125 C7AA H7AB 109.3 . . ?
C125 C7AA H7AC 109.5 . . ?
O13 C8BA C12A 117.7(3) . . ?
O13 C8BA C10A 121.7(3) . . ?
C12A C8BA C10A 120.0 . . ?
C8BA C12A C125 124.6(3) . . ?
C13A C12A C8BA 120.0 . . ?
C13A C12A C125 115.3(3) . . ?
C12A C13A H13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A C145 124.4(4) . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A C145 115.5(4) . . ?
C14A C15A H15A 120.0 . . ?
C14A C15A C10A 120.0 . . ?
C10A C15A H15A 120.0 . . ?
C8BA C10A C1A 118.1(4) . . ?
C15A C10A C1A 121.6(4) . . ?
C15A C10A C8BA 120.0 . . ?
C5C C8C H8C 103.2 . . ?
C70A C8C C5C 113.1(4) . . ?
C70A C8C H8C 103.3 . . ?
C80A C8C C5C 115.2(4) . . ?
C80A C8C H8C 103.2 . . ?
C80A C8C C70A 116.6(4) . . ?
C5A C8A H8A 108.0 . . ?
C5A C8A C30A 115.0(5) . . ?
C5A C8A C40A 114.9(5) . . ?
C30A C8A H8A 108.0 . . ?
C30A C8A C40A 102.6(5) . . ?
C40A C8A H8A 108.0 . . ?
C22A C23A H23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C225 C22A C23A 118.1(3) . . ?
C225 C22A C21A 121.5(3) . . ?
O14 C21A C22A 96.9(2) . . ?
O14 C21A C20A 138.6(3) . . ?
C20A C21A C22A 120.0 . . ?
C21A C20A C1A 103.4(4) . . ?
C21A C20A C25A 120.0 . . ?
C25A C20A C1A 128.6(4) . . ?
C20A C25A H25A 120.0 . . ?
C24A C25A C20A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C23A C24A C245 119.1(2) . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A C245 120.9(2) . . ?
C31A C30A C8A 116.7(5) . . ?
C35A C30A C8A 127.1(6) . . ?
C35A C30A C31A 114.1(6) . . ?
O9AA C31A C32A 114.5(5) . . ?
C30A C31A O9AA 121.4(5) . . ?
C30A C31A C32A 124.1(5) . . ?
C31A C32A C325 124.9(5) . . ?
C33A C32A C31A 116.7(6) . . ?
C33A C32A C325 118.4(6) . . ?
C32A C33A H33A 122.7 . . ?
C34A C33A C32A 114.9(7) . . ?
C34A C33A H33A 122.5 . . ?
C33A C34A C345 106.1(6) . . ?
C35A C34A C33A 124.3(6) . . ?
C35A C34A C345 129.2(7) . . ?
C30A C35A H35A 117.8 . . ?
C34A C35A C30A 124.5(6) . . ?
C34A C35A H35A 117.7 . . ?
C41A C40A C8A 118.0(5) . . ?
C45A C40A C8A 121.6(5) . . ?
C45A C40A C41A 120.4(6) . . ?
O15 C41A C40A 122.9(6) . . ?
O15 C41A C42A 119.6(5) . . ?
C40A C41A C42A 117.4(6) . . ?
C41A C42A C425 122.7(6) . . ?
C43A C42A C41A 114.6(6) . . ?
C43A C42A C425 122.8(6) . . ?
C42A C43A H43A 116.7 . . ?
C44A C43A C42A 126.8(6) . . ?
C44A C43A H43A 116.5 . . ?
C43A C44A C445 125.3(6) . . ?
C45A C44A C43A 114.0(5) . . ?
C45A C44A C445 120.5(5) . . ?
C40A C45A H45A 116.8 . . ?
C44A C45A C40A 126.4(5) . . ?
C44A C45A H45A 116.8 . . ?
C52A C51A O10 116.4(2) . . ?
C52A C51A C50A 120.0 . . ?
C50A C51A O10 123.2(2) . . ?
C51A C52A C525 125.5(3) . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A C525 114.3(3) . . ?
C52A C53A H53A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C53A C54A C545 121.9(4) . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A C545 117.8(4) . . ?
C54A C55A H55A 120.0 . . ?
C54A C55A C50A 120.0 . . ?
C50A C55A H55A 120.0 . . ?
C51A C50A C1C 119.5(3) . . ?
C55A C50A C1C 120.3(3) . . ?
C55A C50A C51A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C63A C62A C625 112.6(3) . . ?
C61A C62A C63A 120.0 . . ?
C61A C62A C625 126.4(3) . . ?
C62A C61A O9 122.0(3) . . ?
C60A C61A O9 117.1(3) . . ?
C60A C61A C62A 120.0 . . ?
C61A C60A C1C 120.6(4) . . ?
C61A C60A C65A 120.0 . . ?
C65A C60A C1C 119.4(4) . . ?
C60A C65A H65A 120.0 . . ?
C64A C65A C60A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C63A C64A C645 122.7(3) . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A C645 117.1(3) . . ?
C8C C70A C75A 120.5(5) . . ?
C71A C70A C8C 127.0(4) . . ?
C71A C70A C75A 112.4(4) . . ?
O12 C71A C70A 115.1(4) . . ?
O12 C71A C72A 120.8(5) . . ?
C70A C71A C72A 124.1(4) . . ?
C71A C72A C725 119.4(5) . . ?
C73A C72A C71A 116.1(6) . . ?
C73A C72A C725 124.2(5) . . ?
C72A C73A H73A 118.5 . . ?
C74A C73A C72A 122.9(5) . . ?
C74A C73A H73A 118.6 . . ?
C73A C74A C745 116.2(5) . . ?
C75A C74A C73A 120.7(5) . . ?
C75A C74A C745 122.4(7) . . ?
C70A C75A H75A 118.1 . . ?
C74A C75A C70A 123.7(6) . . ?
C74A C75A H75A 118.1 . . ?
C80A C85A H85A 120.0 . . ?
C80A C85A C84A 120.0 . . ?
C84A C85A H85A 120.0 . . ?
C85A C80A C8C 119.5(3) . . ?
C81A C80A C8C 120.5(3) . . ?
C81A C80A C85A 120.0 . . ?
C80A C81A O11 118.6(3) . . ?
C80A C81A C82A 120.0 . . ?
C82A C81A O11 120.4(2) . . ?
C81A C82A C825 119.1(3) . . ?
C83A C82A C81A 120.0 . . ?
C83A C82A C825 120.9(3) . . ?
C82A C83A H83A 120.0 . . ?
C82A C83A C84A 120.0 . . ?
C84A C83A H83A 120.0 . . ?
C85A C84A C845 120.6(3) . . ?
C83A C84A C85A 120.0 . . ?
C83A C84A C845 119.3(3) . . ?
C7AA C125 C12A 112.4(5) . . ?
C7AA C125 C126 107.9(5) . . ?
C7AA C125 C127 105.5(6) . . ?
C126 C125 C12A 110.4(6) . . ?
C126 C125 C127 109.7(5) . . ?
C127 C125 C12A 110.7(4) . . ?
C125 C126 H12J 109.2 . . ?
C125 C126 H12K 109.5 . . ?
C125 C126 H12L 109.7 . . ?
H12J C126 H12K 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?
C125 C127 H12M 109.7 . . ?
C125 C127 H12N 109.4 . . ?
C125 C127 H12O 109.3 . . ?
H12M C127 H12N 109.5 . . ?
H12M C127 H12O 109.5 . . ?
H12N C127 H12O 109.5 . . ?
C146 C145 C14A 100.9(6) . . ?
C147 C145 C14A 115.1(6) . . ?
C147 C145 C146 107.4(6) . . ?
C147 C145 C148 107.4(6) . . ?
C148 C145 C14A 117.8(5) . . ?
C148 C145 C146 107.3(6) . . ?
C145 C146 H14J 109.6 . . ?
C145 C146 H14K 109.1 . . ?
C145 C146 H14L 109.7 . . ?
H14J C146 H14K 109.5 . . ?
H14J C146 H14L 109.5 . . ?
H14K C146 H14L 109.5 . . ?
C145 C147 H14M 109.4 . . ?
C145 C147 H14N 109.3 . . ?
C145 C147 H14O 109.7 . . ?
H14M C147 H14N 109.5 . . ?
H14M C147 H14O 109.5 . . ?
H14N C147 H14O 109.5 . . ?
C145 C148 H14P 109.6 . . ?
C145 C148 H14Q 109.5 . . ?
C145 C148 H14R 109.4 . . ?
H14P C148 H14Q 109.5 . . ?
H14P C148 H14R 109.5 . . ?
H14Q C148 H14R 109.5 . . ?
C22A C225 C226 140.9(5) . . ?
C22A C225 C227 121.1(5) . . ?
C22A C225 C228 114.7(5) . . ?
C226 C225 C227 89.9(4) . . ?
C228 C225 C226 88.1(4) . . ?
C228 C225 C227 86.7(4) . . ?
C225 C226 H22J 109.6 . . ?
C225 C226 H22K 109.0 . . ?
C225 C226 H22L 109.8 . . ?
H22J C226 H22K 109.5 . . ?
H22J C226 H22L 109.5 . . ?
H22K C226 H22L 109.5 . . ?
C225 C227 H22M 109.5 . . ?
C225 C227 H22N 109.7 . . ?
C225 C227 H22O 109.2 . . ?
H22M C227 H22N 109.5 . . ?
H22M C227 H22O 109.5 . . ?
H22N C227 H22O 109.5 . . ?
C225 C228 H22P 109.3 . . ?
C225 C228 H22Q 109.7 . . ?
C225 C228 H22R 109.5 . . ?
H22P C228 H22Q 109.5 . . ?
H22P C228 H22R 109.5 . . ?
H22Q C228 H22R 109.5 . . ?
C24A C245 C246 112.8(4) . . ?
C24A C245 C247 108.2(5) . . ?
C246 C245 C247 105.3(5) . . ?
C248 C245 C24A 116.1(4) . . ?
C248 C245 C246 107.1(6) . . ?
C248 C245 C247 106.8(6) . . ?
C245 C246 H24J 109.3 . . ?
C245 C246 H24K 109.5 . . ?
C245 C246 H24L 109.6 . . ?
H24J C246 H24K 109.5 . . ?
H24J C246 H24L 109.5 . . ?
H24K C246 H24L 109.5 . . ?
C32A C325 C326 108.3(5) . . ?
C32A C325 C327 117.6(5) . . ?
C326 C325 C327 97.7(5) . . ?
C328 C325 C32A 114.3(6) . . ?
C328 C325 C326 111.4(5) . . ?
C328 C325 C327 106.4(5) . . ?
C325 C326 H32J 109.5 . . ?
C325 C326 H32K 109.4 . . ?
C325 C326 H32L 109.5 . . ?
H32J C326 H32K 109.5 . . ?
H32J C326 H32L 109.5 . . ?
H32K C326 H32L 109.5 . . ?
C325 C327 H32M 109.6 . . ?
C325 C327 H32N 109.3 . . ?
C325 C327 H32O 109.5 . . ?
H32M C327 H32N 109.5 . . ?
H32M C327 H32O 109.5 . . ?
H32N C327 H32O 109.5 . . ?
C325 C328 H32P 109.5 . . ?
C325 C328 H32Q 109.4 . . ?
C325 C328 H32R 109.4 . . ?
H32P C328 H32Q 109.5 . . ?
H32P C328 H32R 109.5 . . ?
H32Q C328 H32R 109.5 . . ?
C34A C345 C348 98.9(5) . . ?
C346 C345 C34A 119.1(6) . . ?
C346 C345 C347 121.4(8) . . ?
C346 C345 C348 115.3(7) . . ?
C347 C345 C34A 101.5(5) . . ?
C347 C345 C348 96.2(5) . . ?
C345 C346 H34J 109.5 . . ?
C345 C346 H34K 109.6 . . ?
C345 C346 H34L 109.3 . . ?
H34J C346 H34K 109.5 . . ?
H34J C346 H34L 109.5 . . ?
H34K C346 H34L 109.5 . . ?
C345 C347 H34M 109.3 . . ?
C345 C347 H34N 109.7 . . ?
C345 C347 H34O 109.4 . . ?
H34M C347 H34N 109.5 . . ?
H34M C347 H34O 109.5 . . ?
H34N C347 H34O 109.5 . . ?
C345 C348 H34P 109.4 . . ?
C345 C348 H34Q 109.6 . . ?
C345 C348 H34R 109.4 . . ?
H34P C348 H34Q 109.5 . . ?
H34P C348 H34R 109.5 . . ?
H34Q C348 H34R 109.5 . . ?
C42A C425 C427 110.0(6) . . ?
C42A C425 C428 112.2(6) . . ?
C426 C425 C42A 124.4(7) . . ?
C426 C425 C427 102.0(6) . . ?
C426 C425 C428 91.9(6) . . ?
C428 C425 C427 115.4(6) . . ?
C425 C426 H42J 109.4 . . ?
C425 C426 H42K 109.4 . . ?
C425 C426 H42L 109.6 . . ?
H42J C426 H42K 109.5 . . ?
H42J C426 H42L 109.5 . . ?
H42K C426 H42L 109.5 . . ?
C425 C427 H42M 109.4 . . ?
C425 C427 H42N 109.6 . . ?
C425 C427 H42O 109.5 . . ?
H42M C427 H42N 109.5 . . ?
H42M C427 H42O 109.5 . . ?
H42N C427 H42O 109.5 . . ?
C425 C428 H42P 109.3 . . ?
C425 C428 H42Q 109.7 . . ?
C425 C428 H42R 109.4 . . ?
H42P C428 H42Q 109.5 . . ?
H42P C428 H42R 109.5 . . ?
H42Q C428 H42R 109.5 . . ?
C44A C445 C446 98.7(5) . . ?
C44A C445 C447 107.0(5) . . ?
C44A C445 C448 103.2(5) . . ?
C447 C445 C446 108.0(6) . . ?
C448 C445 C446 136.7(6) . . ?
C448 C445 C447 100.6(5) . . ?
C445 C446 H44J 109.6 . . ?
C445 C446 H44K 109.5 . . ?
C445 C446 H44L 109.4 . . ?
H44J C446 H44K 109.5 . . ?
H44J C446 H44L 109.5 . . ?
H44K C446 H44L 109.5 . . ?
C445 C447 H44M 109.6 . . ?
C445 C447 H44N 109.4 . . ?
C445 C447 H44O 109.5 . . ?
H44M C447 H44N 109.5 . . ?
H44M C447 H44O 109.5 . . ?
H44N C447 H44O 109.5 . . ?
C445 C448 H44P 109.4 . . ?
C445 C448 H44Q 109.5 . . ?
C445 C448 H44R 109.5 . . ?
H44P C448 H44Q 109.5 . . ?
H44P C448 H44R 109.5 . . ?
H44Q C448 H44R 109.5 . . ?
C52A C525 C526 106.4(7) . . ?
C52A C525 C527 114.8(5) . . ?
C526 C525 C527 103.2(7) . . ?
C528 C525 C52A 121.1(7) . . ?
C528 C525 C526 104.3(6) . . ?
C528 C525 C527 105.2(8) . . ?
C525 C526 H52J 109.5 . . ?
C525 C526 H52K 109.4 . . ?
C525 C526 H52L 109.5 . . ?
H52J C526 H52K 109.5 . . ?
H52J C526 H52L 109.5 . . ?
H52K C526 H52L 109.5 . . ?
C525 C527 H52M 109.5 . . ?
C525 C527 H52N 109.6 . . ?
C525 C527 H52O 109.3 . . ?
H52M C527 H52N 109.5 . . ?
H52M C527 H52O 109.5 . . ?
H52N C527 H52O 109.5 . . ?
C525 C528 H52P 109.4 . . ?
C525 C528 H52Q 109.4 . . ?
C525 C528 H52R 109.6 . . ?
H52P C528 H52Q 109.5 . . ?
H52P C528 H52R 109.5 . . ?
H52Q C528 H52R 109.5 . . ?
C54A C545 C546 110.1(6) . . ?
C54A C545 C547 113.8(7) . . ?
C54A C545 C548 108.0(6) . . ?
C547 C545 C546 111.3(7) . . ?
C547 C545 C548 102.5(8) . . ?
C548 C545 C546 110.8(6) . . ?
C545 C546 H54J 109.4 . . ?
C545 C546 H54K 109.6 . . ?
C545 C546 H54L 109.5 . . ?
H54J C546 H54K 109.5 . . ?
H54J C546 H54L 109.5 . . ?
H54K C546 H54L 109.5 . . ?
C545 C547 H54M 109.7 . . ?
C545 C547 H54N 109.5 . . ?
C545 C547 H54O 109.2 . . ?
H54M C547 H54N 109.5 . . ?
H54M C547 H54O 109.5 . . ?
H54N C547 H54O 109.5 . . ?
C545 C548 H54P 109.5 . . ?
C545 C548 H54Q 109.2 . . ?
C545 C548 H54R 109.7 . . ?
H54P C548 H54Q 109.5 . . ?
H54P C548 H54R 109.5 . . ?
H54Q C548 H54R 109.5 . . ?
C626 C625 C62A 102.4(6) . . ?
C627 C625 C62A 109.4(6) . . ?
C627 C625 C626 110.4(7) . . ?
C627 C625 C628 116.1(8) . . ?
C628 C625 C62A 112.5(7) . . ?
C628 C625 C626 105.1(7) . . ?
C625 C626 H62J 109.5 . . ?
C625 C626 H62K 109.5 . . ?
C625 C626 H62L 109.4 . . ?
H62J C626 H62K 109.5 . . ?
H62J C626 H62L 109.5 . . ?
H62K C626 H62L 109.5 . . ?
C625 C627 H62M 109.6 . . ?
C625 C627 H62N 109.4 . . ?
C625 C627 H62O 109.4 . . ?
H62M C627 H62N 109.5 . . ?
H62M C627 H62O 109.5 . . ?
H62N C627 H62O 109.5 . . ?
C625 C628 H62P 109.4 . . ?
C625 C628 H62Q 109.7 . . ?
C625 C628 H62R 109.4 . . ?
H62P C628 H62Q 109.5 . . ?
H62P C628 H62R 109.5 . . ?
H62Q C628 H62R 109.5 . . ?
C64A C645 C648 101.5(7) . . ?
C646 C645 C64A 104.2(6) . . ?
C646 C645 C647 111.6(7) . . ?
C646 C645 C648 119.9(9) . . ?
C647 C645 C64A 111.5(7) . . ?
C647 C645 C648 107.5(9) . . ?
C645 C646 H64J 109.6 . . ?
C645 C646 H64K 109.5 . . ?
C645 C646 H64L 109.3 . . ?
H64J C646 H64K 109.5 . . ?
H64J C646 H64L 109.5 . . ?
H64K C646 H64L 109.5 . . ?
C645 C647 H64M 109.6 . . ?
C645 C647 H64N 109.5 . . ?
C645 C647 H64O 109.4 . . ?
H64M C647 H64N 109.5 . . ?
H64M C647 H64O 109.5 . . ?
H64N C647 H64O 109.5 . . ?
C645 C648 H64P 109.4 . . ?
C645 C648 H64Q 109.7 . . ?
C645 C648 H64R 109.3 . . ?
H64P C648 H64Q 109.5 . . ?
H64P C648 H64R 109.5 . . ?
H64Q C648 H64R 109.5 . . ?
C726 C725 C72A 111.8(6) . . ?
C727 C725 C72A 113.3(5) . . ?
C727 C725 C726 100.7(5) . . ?
C728 C725 C72A 110.1(5) . . ?
C728 C725 C726 107.7(6) . . ?
C728 C725 C727 112.7(6) . . ?
C725 C726 H72J 109.6 . . ?
C725 C726 H72K 109.5 . . ?
C725 C726 H72L 109.4 . . ?
H72J C726 H72K 109.5 . . ?
H72J C726 H72L 109.5 . . ?
H72K C726 H72L 109.5 . . ?
C725 C727 H72M 109.4 . . ?
C725 C727 H72N 109.6 . . ?
C725 C727 H72O 109.4 . . ?
H72M C727 H72N 109.5 . . ?
H72M C727 H72O 109.5 . . ?
H72N C727 H72O 109.5 . . ?
C725 C728 H72P 109.4 . . ?
C725 C728 H72Q 109.5 . . ?
C725 C728 H72R 109.5 . . ?
H72P C728 H72Q 109.5 . . ?
H72P C728 H72R 109.5 . . ?
H72Q C728 H72R 109.5 . . ?
C74A C745 C746 109.6(6) . . ?
C74A C745 C748 111.6(6) . . ?
C747 C745 C74A 108.8(6) . . ?
C747 C745 C746 104.9(6) . . ?
C747 C745 C748 111.9(6) . . ?
C748 C745 C746 109.7(6) . . ?
C745 C746 H74J 109.3 . . ?
C745 C746 H74K 109.6 . . ?
C745 C746 H74L 109.5 . . ?
H74J C746 H74K 109.5 . . ?
H74J C746 H74L 109.5 . . ?
H74K C746 H74L 109.5 . . ?
C745 C747 H74M 109.4 . . ?
C745 C747 H74N 109.5 . . ?
C745 C747 H74O 109.5 . . ?
H74M C747 H74N 109.5 . . ?
H74M C747 H74O 109.5 . . ?
H74N C747 H74O 109.5 . . ?
C745 C748 H74P 109.3 . . ?
C745 C748 H74Q 109.6 . . ?
C745 C748 H74R 109.5 . . ?
H74P C748 H74Q 109.5 . . ?
H74P C748 H74R 109.5 . . ?
H74Q C748 H74R 109.5 . . ?
C82A C825 C826 103.4(4) . . ?
C827 C825 C82A 117.0(5) . . ?
C827 C825 C826 114.0(5) . . ?
C827 C825 C828 113.5(5) . . ?
C828 C825 C82A 106.3(5) . . ?
C828 C825 C826 100.9(5) . . ?
C825 C826 H82J 109.5 . . ?
C825 C826 H82K 109.5 . . ?
C825 C826 H82L 109.4 . . ?
H82J C826 H82K 109.5 . . ?
H82J C826 H82L 109.5 . . ?
H82K C826 H82L 109.5 . . ?
C825 C827 H82M 109.5 . . ?
C825 C827 H82N 109.5 . . ?
C825 C827 H82O 109.5 . . ?
H82M C827 H82N 109.5 . . ?
H82M C827 H82O 109.5 . . ?
H82N C827 H82O 109.5 . . ?
C825 C828 H82P 109.4 . . ?
C825 C828 H82Q 109.5 . . ?
C825 C828 H82R 109.5 . . ?
H82P C828 H82Q 109.5 . . ?
H82P C828 H82R 109.5 . . ?
H82Q C828 H82R 109.5 . . ?
C846 C845 C84A 113.9(6) . . ?
C847 C845 C84A 113.8(5) . . ?
C847 C845 C846 97.2(7) . . ?
C848 C845 C84A 113.3(6) . . ?
C848 C845 C846 107.5(7) . . ?
C848 C845 C847 109.9(7) . . ?
C845 C846 H84J 109.4 . . ?
C845 C846 H84K 109.7 . . ?
C845 C846 H84L 109.3 . . ?
H84J C846 H84K 109.5 . . ?
H84J C846 H84L 109.5 . . ?
H84K C846 H84L 109.5 . . ?
C845 C847 H84M 109.5 . . ?
C845 C847 H84N 109.6 . . ?
C845 C847 H84O 109.4 . . ?
H84M C847 H84N 109.5 . . ?
H84M C847 H84O 109.5 . . ?
H84N C847 H84O 109.5 . . ?
C845 C848 H84P 109.4 . . ?
C845 C848 H84Q 109.5 . . ?
C845 C848 H84R 109.5 . . ?
H84P C848 H84Q 109.5 . . ?
H84P C848 H84R 109.5 . . ?
H84Q C848 H84R 109.5 . . ?
O21 C916 H91M 106.4 . . ?
O21 C916 H91N 107.4 . . ?
H91M C916 H91N 106.9 . . ?
C917 C916 O21 121.1(7) . . ?
C917 C916 H91M 106.3 . . ?
C917 C916 H91N 107.9 . . ?
C916 C917 H91O 110.6 . . ?
C916 C917 H91P 112.1 . . ?
C916 C917 C918 103.1(7) . . ?
H91O C917 H91P 109.0 . . ?
C918 C917 H91O 110.9 . . ?
C918 C917 H91P 111.1 . . ?
C917 C918 H91Q 110.0 . . ?
C917 C918 H91R 110.2 . . ?
H91Q C918 H91R 108.4 . . ?
C919 C918 C917 108.2(8) . . ?
C919 C918 H91Q 109.8 . . ?
C919 C918 H91R 110.2 . . ?
O21 C919 C918 108.6(6) . . ?
O21 C919 H91S 110.0 . . ?
O21 C919 H91T 109.8 . . ?
C918 C919 H91S 110.2 . . ?
C918 C919 H91T 109.9 . . ?
H91S C919 H91T 108.3 . . ?
O22 C920 H92A 112.2 . . ?
O22 C920 H92B 112.3 . . ?
O22 C920 C921 98.1(6) . . ?
H92A C920 H92B 109.8 . . ?
C921 C920 H92A 112.0 . . ?
C921 C920 H92B 112.2 . . ?
C920 C921 H92C 111.8 . . ?
C920 C921 H92D 112.0 . . ?
C920 C921 C922 99.9(6) . . ?
H92C C921 H92D 109.5 . . ?
C922 C921 H92C 111.7 . . ?
C922 C921 H92D 111.7 . . ?
C921 C922 H92E 110.4 . . ?
C921 C922 H92F 110.6 . . ?
H92E C922 H92F 108.6 . . ?
C925 C922 C921 106.2(5) . . ?
C925 C922 H92E 110.5 . . ?
C925 C922 H92F 110.5 . . ?
O23 C924 H92G 110.0 . . ?
O23 C924 H92H 110.0 . . ?
O23 C924 C926 108.6(5) . . ?
H92G C924 H92H 108.3 . . ?
C926 C924 H92G 109.9 . . ?
C926 C924 H92H 110.1 . . ?
O22 C925 C922 95.6(6) . . ?
O22 C925 H92I 112.6 . . ?
O22 C925 H92J 112.8 . . ?
C922 C925 H92I 112.6 . . ?
C922 C925 H92J 112.6 . . ?
H92I C925 H92J 110.1 . . ?
C924 C926 H92K 108.8 . . ?
C924 C926 H92L 109.0 . . ?
H92K C926 H92L 107.8 . . ?
C927 C926 C924 113.3(6) . . ?
C927 C926 H92K 108.9 . . ?
C927 C926 H92L 108.9 . . ?
C926 C927 H92M 112.3 . . ?
C926 C927 H92N 112.2 . . ?
C926 C927 C928 97.8(6) . . ?
H92M C927 H92N 109.8 . . ?
C928 C927 H92M 112.3 . . ?
C928 C927 H92N 112.0 . . ?
O23 C928 C927 103.3(6) . . ?
O23 C928 H92O 111.1 . . ?
O23 C928 H92P 111.1 . . ?
C927 C928 H92O 111.2 . . ?
C927 C928 H92P 111.0 . . ?
H92O C928 H92P 109.1 . . ?
O24 C929 H92Q 111.6 . . ?
O24 C929 H92R 111.6 . . ?
O24 C929 C930 101.0(5) . . ?
H92Q C929 H92R 109.4 . . ?
C930 C929 H92Q 111.7 . . ?
C930 C929 H92R 111.4 . . ?
C929 C930 H93A 109.8 . . ?
C929 C930 H93B 109.7 . . ?
H93A C930 H93B 108.2 . . ?
C931 C930 C929 109.7(6) . . ?
C931 C930 H93A 109.8 . . ?
C931 C930 H93B 109.6 . . ?
C930 C931 H93C 111.7 . . ?
C930 C931 H93D 111.6 . . ?
C930 C931 C932 100.5(6) . . ?
H93C C931 H93D 109.4 . . ?
C932 C931 H93C 111.6 . . ?
C932 C931 H93D 111.8 . . ?
O24 C932 H93E 112.1 . . ?
O24 C932 H93F 111.9 . . ?
C931 C932 O24 98.9(5) . . ?
C931 C932 H93E 112.0 . . ?
C931 C932 H93F 111.9 . . ?
H93E C932 H93F 109.7 . . ?
C938 C937 H937 120.0 . . ?
C938 C937 C936 120.0 . . ?
C936 C937 H937 120.0 . . ?
C937 C938 H938 120.0 . . ?
C937 C938 C933 120.0 . . ?
C933 C938 H938 120.0 . . ?
C938 C933 H933 120.0 . . ?
C938 C933 C934 120.0 . . ?
C934 C933 H933 120.0 . . ?
C933 C934 H934 120.0 . . ?
C935 C934 C933 120.0 . . ?
C935 C934 H934 120.0 . . ?
C934 C935 H935 120.0 . . ?
C936 C935 C934 120.0 . . ?
C936 C935 H935 120.0 . . ?
C937 C936 H936 120.0 . . ?
C935 C936 C937 120.0 . . ?
C935 C936 H936 120.0 . . ?
C944 C943 H943 120.1 . . ?
C944 C943 C942 120.0 . . ?
C942 C943 H943 119.9 . . ?
C943 C944 H944 120.0 . . ?
C939 C944 C943 120.0 . . ?
C939 C944 H944 120.0 . . ?
C944 C939 H939 120.0 . . ?
C944 C939 C940 120.0 . . ?
C940 C939 H939 120.0 . . ?
C939 C940 H940 120.0 . . ?
C941 C940 C939 120.0 . . ?
C941 C940 H940 120.0 . . ?
C940 C941 H941 120.0 . . ?
C942 C941 C940 120.0 . . ?
C942 C941 H941 120.0 . . ?
C943 C942 H942 120.0 . . ?
C941 C942 C943 120.0 . . ?
C941 C942 H942 120.0 . . ?
C245 C248 H24M 109.5 . . ?
C245 C248 H24N 109.6 . . ?
C245 C248 H24O 109.4 . . ?
H24M C248 H24N 109.5 . . ?
H24M C248 H24O 109.5 . . ?
H24N C248 H24O 109.5 . . ?
C245 C247 H24P 109.4 . . ?
C245 C247 H24Q 109.6 . . ?
C245 C247 H24R 109.4 . . ?
H24P C247 H24Q 109.5 . . ?
H24P C247 H24R 109.5 . . ?
H24Q C247 H24R 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O3 C31 C30 -41.1(9) . . . . ?
Ce1 O3 C31 C32 140.0(5) . . . . ?
Ce1 O4 C41 C42 -178.5(4) . . . . ?
Ce1 O4 C41 C40 1.0(6) . . . . ?
Ce1 O7 C71 C70 -24.4(8) . . . . ?
Ce1 O7 C71 C72 153.8(4) . . . . ?
Ce1 O8 C81 C82 177.9(5) . . . . ?
Ce1 O8 C81 C80 -5.8(7) . . . . ?
Ce1 O19 C908 C909 173.3(4) . . . . ?
Ce1 O19 C911 C910 163.1(5) . . . . ?
Ce1 O20 C912 C913 -141.2(4) . . . . ?
Ce1 O20 C915 C914 162.5(3) . . . . ?
Ce2 O1 C11 C10 -45.3(7) . . . . ?
Ce2 O1 C11 C12 141.6(5) . . . . ?
Ce2 O2 C21 C20 -4.1(8) . . . . ?
Ce2 O2 C21 C22 179.2(5) . . . . ?
Ce2 O5 C51 C50 -28.9(6) . . . . ?
Ce2 O5 C51 C2AA 143.6(4) . . . . ?
Ce2 O6 C61 C60 -4.2(14) . . . . ?
Ce2 O6 C61 C62 177.0(7) . . . . ?
Ce2 O17 C900 C901 165.4(4) . . . . ?
Ce2 O17 C903 C902 173.3(3) . . . . ?
Ce2 O18 C904 C905 150.6(4) . . . . ?
Ce2 O18 C907 C906 -175.7(4) . . . . ?
O1 C11 C12 C13 175.5(4) . . . . ?
O1 C11 C12 C120 0.6(7) . . . . ?
O2 C21 C22 C23 177.0(4) . . . . ?
O2 C21 C22 C220 -13.4(4) . . . . ?
O3 C31 C32 C33 178.1(5) . . . . ?
O3 C31 C32 C320 17.3(9) . . . . ?
O4 C41 C40 C8 2.7(3) . . . . ?
O4 C41 C40 C45 -179.5(3) . . . . ?
O5 C51 C2AA C53 -172.6(3) . . . . ?
O5 C51 C2AA C520 11.3(4) . . . . ?
O6 C61 C62 C63 172.7(6) . . . . ?
O6 C61 C62 C620 1.4(10) . . . . ?
O7 C71 C72 C73 -173.9(4) . . . . ?
O7 C71 C72 C720 2.2(7) . . . . ?
O8 C81 C80 C8B 1.4(3) . . . . ?
O8 C81 C80 C85 -176.2(3) . . . . ?
O17 C900 C901 C902 45.1(6) . . . . ?
O18 C904 C905 C906 36.4(7) . . . . ?
O19 C908 C909 C910 34.2(8) . . . . ?
O20 C912 C913 C914 -42.9(7) . . . . ?
C1 C2 C7 C6 -178.7(3) . . . . ?
C1 C10 C11 O1 -3.0(5) . . . . ?
C1 C10 C11 C12 170.6(4) . . . . ?
C1 C10 C15 C14 -172.3(5) . . . . ?
C1 C20 C21 O2 2.9(4) . . . . ?
C1 C20 C21 C22 179.3(3) . . . . ?
C1B C2B C3B C4B -174.5(4) . . . . ?
C1B C2B C7B C6B 171.9(4) . . . . ?
C1B C50 C51 O5 -15.4(3) . . . . ?
C1B C50 C51 C2AA 172.2(3) . . . . ?
C1B C60 C61 O6 4.7(8) . . . . ?
C1B C60 C61 C62 -176.5(5) . . . . ?
C1B C60 C65 C64 -175.9(6) . . . . ?
C2B C1B C50 C55 62.0(4) . . . . ?
C2B C1B C50 C51 -110.2(3) . . . . ?
C2B C1B C60 C61 137.2(5) . . . . ?
C2B C1B C60 C65 -43.9(9) . . . . ?
C2B C3B C4B C5B -2.0(8) . . . . ?
C3B C2B C7B C6B -0.1(7) . . . . ?
C3B C4B C5B C6B 8.7(8) . . . . ?
C3B C4B C5B C8B -168.2(5) . . . . ?
C4B C5B C6B C7B -11.7(8) . . . . ?
C4B C5B C8B C70 -162.3(5) . . . . ?
C4B C5B C8B C80 -33.7(7) . . . . ?
C5B C6B C7B C2B 7.9(7) . . . . ?
C5B C8B C70 C71 -117.1(6) . . . . ?
C5B C8B C70 C75 46.6(7) . . . . ?
C5B C8B C80 C81 136.4(3) . . . . ?
C5B C8B C80 C85 -46.0(4) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C6 C5 C8 C30 14.8(5) . . . . ?
C6 C5 C8 C40 144.9(3) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C8 C30 C31 -121.5(5) . . . . ?
C5 C8 C30 C35 60.8(6) . . . . ?
C5 C8 C40 C41 134.8(3) . . . . ?
C5 C8 C40 C45 -43.1(4) . . . . ?
C4 C5 C8 C30 -167.2(3) . . . . ?
C4 C5 C8 C40 -37.0(4) . . . . ?
C4 C3 C2 C1 178.5(4) . . . . ?
C4 C3 C2 C7 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C2 C1 C10 C11 -118.4(4) . . . . ?
C2 C1 C10 C15 64.9(6) . . . . ?
C2 C1 C20 C25 -46.0(5) . . . . ?
C2 C1 C20 C21 134.8(3) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C7 C6 C5 C8 178.0(3) . . . . ?
C6B C5B C8B C70 21.0(7) . . . . ?
C6B C5B C8B C80 149.6(4) . . . . ?
C7B C2B C3B C4B -2.8(7) . . . . ?
C8 C5 C4 C3 -178.1(3) . . . . ?
C8 C30 C31 O3 -2.8(8) . . . . ?
C8 C30 C31 C32 176.1(5) . . . . ?
C8 C30 C35 C34 -173.7(5) . . . . ?
C8 C40 C45 C44 178.0(3) . . . . ?
C8B C5B C6B C7B 165.4(5) . . . . ?
C8B C70 C71 O7 -16.7(7) . . . . ?
C8B C70 C71 C72 165.1(4) . . . . ?
C8B C70 C75 C74 -171.8(5) . . . . ?
C8B C80 C85 C84 -177.6(3) . . . . ?
C10 C1 C2 C3 -49.3(5) . . . . ?
C10 C1 C2 C7 129.3(4) . . . . ?
C10 C1 C20 C25 80.8(4) . . . . ?
C10 C1 C20 C21 -98.4(4) . . . . ?
C10 C11 C12 C13 2.4(7) . . . . ?
C10 C11 C12 C120 -172.5(4) . . . . ?
C11 C10 C15 C14 11.0(7) . . . . ?
C11 C12 C13 C14 9.3(9) . . . . ?
C11 C12 C120 C121 174.2(5) . . . . ?
C11 C12 C120 C122 59.7(6) . . . . ?
C11 C12 C120 C123 -69.6(6) . . . . ?
C12 C13 C14 C15 -10.6(10) . . . . ?
C12 C13 C14 C140 178.2(6) . . . . ?
C13 C12 C120 C121 -0.7(7) . . . . ?
C13 C12 C120 C122 -115.3(6) . . . . ?
C13 C12 C120 C123 115.4(6) . . . . ?
C13 C14 C15 C10 0.3(9) . . . . ?
C13 C14 C140 C141 -57.5(11) . . . . ?
C13 C14 C140 C142 153.3(8) . . . . ?
C13 C14 C140 C143 66.0(8) . . . . ?
C15 C10 C11 O1 173.8(4) . . . . ?
C15 C10 C11 C12 -12.6(6) . . . . ?
C15 C14 C140 C141 131.7(8) . . . . ?
C15 C14 C140 C142 -17.4(11) . . . . ?
C15 C14 C140 C143 -104.8(7) . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C23 C24 C240 C241 117.6(6) . . . . ?
C23 C24 C240 C242 -111.0(6) . . . . ?
C23 C24 C240 C243 6.0(7) . . . . ?
C23 C22 C220 C221 -119.7(5) . . . . ?
C23 C22 C220 C222 118.9(4) . . . . ?
C23 C22 C220 C223 4.1(5) . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C24 C23 C22 C220 -171.7(3) . . . . ?
C24 C25 C20 C1 -179.2(4) . . . . ?
C24 C25 C20 C21 0.0 . . . . ?
C25 C24 C240 C241 -72.2(7) . . . . ?
C25 C24 C240 C242 59.2(8) . . . . ?
C25 C24 C240 C243 176.2(4) . . . . ?
C25 C20 C21 O2 -176.4(4) . . . . ?
C25 C20 C21 C22 0.0 . . . . ?
C20 C1 C2 C3 77.1(4) . . . . ?
C20 C1 C2 C7 -104.3(4) . . . . ?
C20 C1 C10 C11 115.1(4) . . . . ?
C20 C1 C10 C15 -61.7(6) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C20 C21 C22 C220 169.6(3) . . . . ?
C21 C22 C220 C221 69.8(5) . . . . ?
C21 C22 C220 C222 -51.6(5) . . . . ?
C21 C22 C220 C223 -166.4(3) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C23 C24 C240 170.7(4) . . . . ?
C30 C8 C40 C41 -95.1(4) . . . . ?
C30 C8 C40 C45 87.0(4) . . . . ?
C30 C31 C32 C33 -0.8(8) . . . . ?
C30 C31 C32 C320 -161.6(5) . . . . ?
C31 C30 C35 C34 8.5(9) . . . . ?
C31 C32 C33 C34 6.4(9) . . . . ?
C31 C32 C320 C321 -76.4(6) . . . . ?
C31 C32 C320 C322 173.2(5) . . . . ?
C31 C32 C320 C323 53.0(8) . . . . ?
C32 C33 C34 C35 -4.4(9) . . . . ?
C32 C33 C34 C340 -176.8(5) . . . . ?
C33 C32 C320 C321 122.9(5) . . . . ?
C33 C32 C320 C322 12.5(7) . . . . ?
C33 C32 C320 C323 -107.7(6) . . . . ?
C33 C34 C35 C30 -3.4(9) . . . . ?
C33 C34 C340 C341 178.5(5) . . . . ?
C33 C34 C340 C342 -65.5(8) . . . . ?
C33 C34 C340 C343 56.6(7) . . . . ?
C35 C30 C31 O3 175.0(5) . . . . ?
C35 C30 C31 C32 -6.1(9) . . . . ?
C35 C34 C340 C341 7.6(9) . . . . ?
C35 C34 C340 C342 123.7(7) . . . . ?
C35 C34 C340 C343 -114.3(8) . . . . ?
C42 C41 C40 C8 -177.8(3) . . . . ?
C42 C41 C40 C45 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C41 C42 C420 C421 62.9(4) . . . . ?
C41 C42 C420 C422 -50.3(6) . . . . ?
C41 C42 C420 C423 177.5(4) . . . . ?
C41 C40 C45 C44 0.0 . . . . ?
C40 C8 C30 C31 106.0(5) . . . . ?
C40 C8 C30 C35 -71.7(6) . . . . ?
C40 C45 C44 C43 0.0 . . . . ?
C40 C45 C44 C440 174.1(3) . . . . ?
C45 C44 C43 C42 0.0 . . . . ?
C45 C44 C440 C441 173.2(4) . . . . ?
C45 C44 C440 C442 -67.0(6) . . . . ?
C45 C44 C440 C443 55.3(6) . . . . ?
C43 C42 C41 O4 179.4(3) . . . . ?
C43 C42 C41 C40 0.0 . . . . ?
C43 C42 C420 C421 -121.0(3) . . . . ?
C43 C42 C420 C422 125.9(4) . . . . ?
C43 C42 C420 C423 -6.4(6) . . . . ?
C43 C44 C440 C441 -13.0(6) . . . . ?
C43 C44 C440 C442 106.9(6) . . . . ?
C43 C44 C440 C443 -130.9(4) . . . . ?
C54 C55 C50 C1B -172.1(3) . . . . ?
C54 C55 C50 C51 0.0 . . . . ?
C55 C54 C53 C2AA 0.0 . . . . ?
C55 C54 C540 C541 177.3(3) . . . . ?
C55 C54 C540 C542 -77.5(4) . . . . ?
C55 C54 C540 C543 48.1(6) . . . . ?
C55 C50 C51 O5 172.5(3) . . . . ?
C55 C50 C51 C2AA 0.0 . . . . ?
C50 C1B C2B C3B -60.1(6) . . . . ?
C50 C1B C2B C7B 128.1(4) . . . . ?
C50 C1B C60 C61 -96.2(6) . . . . ?
C50 C1B C60 C65 82.7(7) . . . . ?
C50 C51 C2AA C53 0.0 . . . . ?
C50 C51 C2AA C520 -176.2(4) . . . . ?
C51 C2AA C53 C54 0.0 . . . . ?
C51 C2AA C520 C521 174.5(4) . . . . ?
C51 C2AA C520 C522 49.5(5) . . . . ?
C51 C2AA C520 C523 -72.9(5) . . . . ?
C53 C54 C55 C50 0.0 . . . . ?
C53 C54 C540 C541 0.2(5) . . . . ?
C53 C54 C540 C542 105.4(4) . . . . ?
C53 C54 C540 C543 -128.9(5) . . . . ?
C53 C2AA C520 C521 -1.7(6) . . . . ?
C53 C2AA C520 C522 -126.7(4) . . . . ?
C53 C2AA C520 C523 110.9(4) . . . . ?
C60 C1B C2B C3B 65.3(7) . . . . ?
C60 C1B C2B C7B -106.5(5) . . . . ?
C60 C1B C50 C55 -68.2(4) . . . . ?
C60 C1B C50 C51 119.7(3) . . . . ?
C60 C61 C62 C63 -6.1(9) . . . . ?
C60 C61 C62 C620 -177.4(6) . . . . ?
C61 C60 C65 C64 2.9(10) . . . . ?
C61 C62 C63 C64 0.4(10) . . . . ?
C61 C62 C620 C621 53.3(9) . . . . ?
C61 C62 C620 C622 177.4(8) . . . . ?
C61 C62 C620 C623 -61.4(8) . . . . ?
C62 C63 C64 C65 7.3(10) . . . . ?
C62 C63 C64 C640 177.9(6) . . . . ?
C63 C62 C620 C621 -118.6(6) . . . . ?
C63 C62 C620 C622 5.5(10) . . . . ?
C63 C62 C620 C623 126.8(6) . . . . ?
C63 C64 C65 C60 -8.8(9) . . . . ?
C63 C64 C640 C641 85.3(7) . . . . ?
C63 C64 C640 C642 -44.4(8) . . . . ?
C63 C64 C640 C643 -167.1(6) . . . . ?
C65 C60 C61 O6 -174.3(6) . . . . ?
C65 C60 C61 C62 4.6(9) . . . . ?
C65 C64 C640 C641 -104.2(7) . . . . ?
C65 C64 C640 C642 126.2(6) . . . . ?
C65 C64 C640 C643 3.4(9) . . . . ?
C70 C8B C80 C81 -91.3(4) . . . . ?
C70 C8B C80 C85 86.3(4) . . . . ?
C70 C71 C72 C73 4.3(7) . . . . ?
C70 C71 C72 C720 -179.6(5) . . . . ?
C71 C70 C75 C74 -8.0(8) . . . . ?
C71 C72 C73 C74 -3.9(7) . . . . ?
C71 C72 C720 C721 56.8(6) . . . . ?
C71 C72 C720 C722 -55.9(6) . . . . ?
C71 C72 C720 C723 172.7(5) . . . . ?
C72 C73 C74 C75 -2.0(7) . . . . ?
C72 C73 C74 C740 -171.0(5) . . . . ?
C73 C72 C720 C721 -127.0(4) . . . . ?
C73 C72 C720 C722 120.3(4) . . . . ?
C73 C72 C720 C723 -11.1(7) . . . . ?
C73 C74 C75 C70 8.0(8) . . . . ?
C73 C74 C740 C741 -136.4(6) . . . . ?
C73 C74 C740 C742 108.3(6) . . . . ?
C73 C74 C740 C743 -22.7(9) . . . . ?
C75 C70 C71 O7 179.8(4) . . . . ?
C75 C70 C71 C72 1.6(7) . . . . ?
C75 C74 C740 C741 55.1(8) . . . . ?
C75 C74 C740 C742 -60.2(8) . . . . ?
C75 C74 C740 C743 168.7(6) . . . . ?
C83 C82 C81 O8 176.2(3) . . . . ?
C83 C82 C81 C80 0.0 . . . . ?
C83 C82 C820 C821 115.4(5) . . . . ?
C83 C82 C820 C822 -118.1(3) . . . . ?
C83 C82 C820 C823 -10.9(5) . . . . ?
C83 C84 C840 C841 106.5(5) . . . . ?
C83 C84 C840 C842 -11.3(6) . . . . ?
C83 C84 C840 C843 -130.9(4) . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C82 C83 C84 C840 -171.5(3) . . . . ?
C82 C81 C80 C8B 177.6(3) . . . . ?
C82 C81 C80 C85 0.0 . . . . ?
C81 C82 C820 C821 -52.8(5) . . . . ?
C81 C82 C820 C822 73.7(3) . . . . ?
C81 C82 C820 C823 -179.2(3) . . . . ?
C81 C80 C85 C84 0.0 . . . . ?
C80 C8B C70 C71 115.4(5) . . . . ?
C80 C8B C70 C75 -80.8(5) . . . . ?
C80 C85 C84 C83 0.0 . . . . ?
C80 C85 C84 C840 172.1(3) . . . . ?
C85 C84 C840 C841 -65.3(5) . . . . ?
C85 C84 C840 C842 176.9(4) . . . . ?
C85 C84 C840 C843 57.3(5) . . . . ?
C84 C83 C82 C81 0.0 . . . . ?
C84 C83 C82 C820 -168.1(3) . . . . ?
C120 C12 C13 C14 -176.0(6) . . . . ?
C140 C14 C15 C10 171.2(7) . . . . ?
C240 C24 C25 C20 -169.7(4) . . . . ?
C320 C32 C33 C34 168.1(5) . . . . ?
C340 C34 C35 C30 168.0(6) . . . . ?
C420 C42 C41 O4 -4.5(4) . . . . ?
C420 C42 C41 C40 176.1(3) . . . . ?
C420 C42 C43 C44 -176.3(3) . . . . ?
C440 C44 C43 C42 -173.6(4) . . . . ?
C520 C2AA C53 C54 176.2(4) . . . . ?
C540 C54 C55 C50 -177.3(3) . . . . ?
C540 C54 C53 C2AA 176.9(3) . . . . ?
C620 C62 C63 C64 172.7(6) . . . . ?
C640 C64 C65 C60 -179.3(6) . . . . ?
C720 C72 C73 C74 179.5(5) . . . . ?
C740 C74 C75 C70 177.0(5) . . . . ?
C820 C82 C81 O8 -15.5(3) . . . . ?
C820 C82 C81 C80 168.3(3) . . . . ?
C900 O17 C903 C902 7.4(6) . . . . ?
C900 C901 C902 C903 -41.7(6) . . . . ?
C901 C902 C903 O17 20.8(6) . . . . ?
C903 O17 C900 C901 -31.3(6) . . . . ?
C904 O18 C907 C906 -2.2(6) . . . . ?
C904 C905 C906 C907 -40.0(7) . . . . ?
C905 C906 C907 O18 26.2(7) . . . . ?
C907 O18 C904 C905 -21.9(7) . . . . ?
C908 O19 C911 C910 -4.0(8) . . . . ?
C908 C909 C910 C911 -38.2(9) . . . . ?
C909 C910 C911 O19 30.2(10) . . . . ?
C911 O19 C908 C909 -15.9(7) . . . . ?
C912 O20 C915 C914 -15.9(6) . . . . ?
C912 C913 C914 C915 33.6(7) . . . . ?
C913 C914 C915 O20 -11.5(6) . . . . ?
C915 O20 C912 C913 36.9(6) . . . . ?
Ce3 O9AA C31A C30A 28.4(9) . . . . ?
Ce3 O9AA C31A C32A -152.1(5) . . . . ?
Ce3 O11 C81A C80A 8.6(7) . . . . ?
Ce3 O11 C81A C82A 177.1(5) . . . . ?
Ce3 O12 C71A C70A 27.5(8) . . . . ?
Ce3 O12 C71A C72A -151.6(5) . . . . ?
Ce3 O15 C41A C40A 1.6(11) . . . . ?
Ce3 O15 C41A C42A -179.5(6) . . . . ?
Ce3 O23 C924 C926 -159.8(4) . . . . ?
Ce3 O23 C928 C927 154.3(5) . . . . ?
Ce3 O24 C929 C930 -160.1(4) . . . . ?
Ce3 O24 C932 C931 -170.6(4) . . . . ?
Ce4 O9 C61A C62A 178.9(7) . . . . ?
Ce4 O9 C61A C60A 9.4(10) . . . . ?
Ce4 O10 C51A C52A -142.8(4) . . . . ?
Ce4 O10 C51A C50A 29.3(6) . . . . ?
Ce4 O13 C8BA C12A -141.6(5) . . . . ?
Ce4 O13 C8BA C10A 29.2(6) . . . . ?
Ce4 O14 C21A C22A -153.7(4) . . . . ?
Ce4 O14 C21A C20A 0.3(8) . . . . ?
Ce4 O21 C916 C917 -151.4(7) . . . . ?
Ce4 O21 C919 C918 170.3(5) . . . . ?
Ce4 O22 C920 C921 153.4(4) . . . . ?
Ce4 O22 C925 C922 -176.6(3) . . . . ?
O9AA C31A C32A C33A -179.0(6) . . . . ?
O9AA C31A C32A C325 -0.7(8) . . . . ?
O9 C61A C60A C1C -9.5(5) . . . . ?
O9 C61A C60A C65A 169.8(4) . . . . ?
O10 C51A C52A C53A 172.4(3) . . . . ?
O10 C51A C52A C525 -13.4(5) . . . . ?
O10 C51A C50A C1C 13.7(4) . . . . ?
O10 C51A C50A C55A -171.9(3) . . . . ?
O11 C81A C82A C83A -168.3(3) . . . . ?
O11 C81A C82A C825 11.5(3) . . . . ?
O12 C71A C72A C73A 178.7(5) . . . . ?
O12 C71A C72A C725 -7.1(8) . . . . ?
O13 C8BA C12A C13A 170.9(3) . . . . ?
O13 C8BA C12A C125 -12.7(4) . . . . ?
O13 C8BA C10A C1A 16.1(4) . . . . ?
O13 C8BA C10A C15A -170.6(3) . . . . ?
O14 C21A C20A C1A 1.7(4) . . . . ?
O14 C21A C20A C25A -149.9(4) . . . . ?
O15 C41A C42A C43A -174.0(5) . . . . ?
O15 C41A C42A C425 5.5(9) . . . . ?
O21 C916 C917 C918 -10.9(10) . . . . ?
O22 C920 C921 C922 46.7(7) . . . . ?
O23 C924 C926 C927 -5.0(10) . . . . ?
O24 C929 C930 C931 -28.4(7) . . . . ?
C1C C2C C7C C6C 175.8(4) . . . . ?
C1C C60A C65A C64A 179.2(4) . . . . ?
C1A C2A C3A C4A 172.3(4) . . . . ?
C1A C2A C7A C6A -171.9(4) . . . . ?
C1A C20A C25A C24A -143.6(5) . . . . ?
C2A C1A C10A C8BA 98.3(6) . . . . ?
C2A C1A C10A C15A -75.0(6) . . . . ?
C2A C1A C20A C21A -136.3(5) . . . . ?
C2A C1A C20A C25A 11.8(8) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C5A C8A 175.6(5) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C4A C5A C8A C30A 159.7(4) . . . . ?
C4A C5A C8A C40A 40.9(6) . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
C5A C8A C30A C31A 118.2(7) . . . . ?
C5A C8A C30A C35A -44.2(10) . . . . ?
C5A C8A C40A C41A -136.8(5) . . . . ?
C5A C8A C40A C45A 45.9(7) . . . . ?
C6A C5A C8A C30A -24.8(7) . . . . ?
C6A C5A C8A C40A -143.7(4) . . . . ?
C7A C2A C3A C4A 0.0 . . . . ?
C6C C5C C4C C3C 0.0 . . . . ?
C6C C5C C8C C70A -12.1(5) . . . . ?
C6C C5C C8C C80A -149.6(3) . . . . ?
C5C C6C C7C C2C 0.0 . . . . ?
C5C C4C C3C C2C 0.0 . . . . ?
C5C C8C C70A C71A 113.5(5) . . . . ?
C5C C8C C70A C75A -61.2(6) . . . . ?
C5C C8C C80A C85A 56.8(4) . . . . ?
C5C C8C C80A C81A -125.7(3) . . . . ?
C4C C5C C8C C70A 169.6(3) . . . . ?
C4C C5C C8C C80A 32.1(4) . . . . ?
C4C C3C C2C C1C -175.9(4) . . . . ?
C4C C3C C2C C7C 0.0 . . . . ?
C3C C2C C7C C6C 0.0 . . . . ?
C2C C1C C50A C51A 110.5(5) . . . . ?
C2C C1C C50A C55A -63.9(6) . . . . ?
C2C C1C C60A C61A -127.3(4) . . . . ?
C2C C1C C60A C65A 53.4(6) . . . . ?
C7C C6C C5C C4C 0.0 . . . . ?
C7C C6C C5C C8C -178.3(3) . . . . ?
C8BA C12A C13A C14A 0.0 . . . . ?
C8BA C12A C125 C7AA 67.2(5) . . . . ?
C8BA C12A C125 C126 -172.2(4) . . . . ?
C8BA C12A C125 C127 -50.5(5) . . . . ?
C12A C8BA C10A C1A -173.4(3) . . . . ?
C12A C8BA C10A C15A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C12A C13A C14A C145 -177.4(5) . . . . ?
C13A C12A C125 C7AA -116.3(4) . . . . ?
C13A C12A C125 C126 4.3(5) . . . . ?
C13A C12A C125 C127 126.1(4) . . . . ?
C13A C14A C15A C10A 0.0 . . . . ?
C13A C14A C145 C146 -95.3(5) . . . . ?
C13A C14A C145 C147 19.9(8) . . . . ?
C13A C14A C145 C148 148.3(5) . . . . ?
C14A C15A C10A C1A 173.1(4) . . . . ?
C14A C15A C10A C8BA 0.0 . . . . ?
C15A C14A C145 C146 87.3(5) . . . . ?
C15A C14A C145 C147 -157.5(5) . . . . ?
C15A C14A C145 C148 -29.1(7) . . . . ?
C10A C1A C2A C3A 61.1(7) . . . . ?
C10A C1A C2A C7A -126.7(5) . . . . ?
C10A C1A C20A C21A 91.9(4) . . . . ?
C10A C1A C20A C25A -120.0(4) . . . . ?
C10A C8BA C12A C13A 0.0 . . . . ?
C10A C8BA C12A C125 176.4(3) . . . . ?
C8C C5C C4C C3C 178.2(3) . . . . ?
C8C C70A C71A O12 6.0(7) . . . . ?
C8C C70A C71A C72A -175.0(5) . . . . ?
C8C C70A C75A C74A 177.6(5) . . . . ?
C8C C80A C81A O11 -9.0(3) . . . . ?
C8C C80A C81A C82A -177.5(3) . . . . ?
C8A C5A C6A C7A -175.3(5) . . . . ?
C8A C30A C31A O9AA 16.1(9) . . . . ?
C8A C30A C31A C32A -163.3(6) . . . . ?
C8A C30A C35A C34A 167.9(7) . . . . ?
C8A C40A C41A O15 -4.8(8) . . . . ?
C8A C40A C41A C42A 176.2(5) . . . . ?
C8A C40A C45A C44A 178.8(5) . . . . ?
C23A C22A C21A O14 160.5(3) . . . . ?
C23A C22A C21A C20A 0.0 . . . . ?
C23A C22A C225 C226 175.5(6) . . . . ?
C23A C22A C225 C227 -46.9(6) . . . . ?
C23A C22A C225 C228 54.8(5) . . . . ?
C23A C24A C245 C246 -176.2(4) . . . . ?
C23A C24A C245 C248 -52.2(6) . . . . ?
C23A C24A C245 C247 67.7(4) . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C22A C23A C24A C245 -177.9(2) . . . . ?
C22A C21A C20A C1A 151.5(3) . . . . ?
C22A C21A C20A C25A 0.0 . . . . ?
C21A C22A C225 C226 -11.8(9) . . . . ?
C21A C22A C225 C227 125.8(4) . . . . ?
C21A C22A C225 C228 -132.4(4) . . . . ?
C21A C20A C25A C24A 0.0 . . . . ?
C20A C1A C2A C3A -68.5(6) . . . . ?
C20A C1A C2A C7A 103.6(6) . . . . ?
C20A C1A C10A C8BA -125.3(5) . . . . ?
C20A C1A C10A C15A 61.4(5) . . . . ?
C20A C25A C24A C23A 0.0 . . . . ?
C20A C25A C24A C245 177.8(2) . . . . ?
C25A C24A C245 C246 5.9(5) . . . . ?
C25A C24A C245 C248 129.9(6) . . . . ?
C25A C24A C245 C247 -110.1(4) . . . . ?
C24A C23A C22A C21A 0.0 . . . . ?
C24A C23A C22A C225 172.8(4) . . . . ?
C30A C8A C40A C41A 97.6(6) . . . . ?
C30A C8A C40A C45A -79.6(6) . . . . ?
C30A C31A C32A C33A 0.5(9) . . . . ?
C30A C31A C32A C325 178.8(6) . . . . ?
C31A C30A C35A C34A 5.1(10) . . . . ?
C31A C32A C33A C34A -7.8(10) . . . . ?
C31A C32A C325 C326 -63.6(8) . . . . ?
C31A C32A C325 C327 -173.0(6) . . . . ?
C31A C32A C325 C328 61.2(7) . . . . ?
C32A C33A C34A C35A 14.7(12) . . . . ?
C32A C33A C34A C345 -171.2(6) . . . . ?
C33A C32A C325 C326 114.6(6) . . . . ?
C33A C32A C325 C327 5.2(9) . . . . ?
C33A C32A C325 C328 -120.6(6) . . . . ?
C33A C34A C35A C30A -14.0(12) . . . . ?
C33A C34A C345 C346 66.6(11) . . . . ?
C33A C34A C345 C347 -69.6(7) . . . . ?
C33A C34A C345 C348 -167.8(6) . . . . ?
C35A C30A C31A O9AA -179.2(5) . . . . ?
C35A C30A C31A C32A 1.4(9) . . . . ?
C35A C34A C345 C346 -119.8(11) . . . . ?
C35A C34A C345 C347 104.0(9) . . . . ?
C35A C34A C345 C348 5.8(10) . . . . ?
C40A C8A C30A C31A -116.3(6) . . . . ?
C40A C8A C30A C35A 81.3(8) . . . . ?
C40A C41A C42A C43A 5.0(9) . . . . ?
C40A C41A C42A C425 -175.5(6) . . . . ?
C41A C40A C45A C44A 1.6(9) . . . . ?
C41A C42A C43A C44A 1.0(10) . . . . ?
C41A C42A C425 C426 -58.4(10) . . . . ?
C41A C42A C425 C427 62.8(8) . . . . ?
C41A C42A C425 C428 -167.2(7) . . . . ?
C42A C43A C44A C45A -5.7(10) . . . . ?
C42A C43A C44A C445 179.9(6) . . . . ?
C43A C42A C425 C426 121.0(8) . . . . ?
C43A C42A C425 C427 -117.7(7) . . . . ?
C43A C42A C425 C428 12.2(10) . . . . ?
C43A C44A C45A C40A 4.3(9) . . . . ?
C43A C44A C445 C446 102.1(7) . . . . ?
C43A C44A C445 C447 -9.9(8) . . . . ?
C43A C44A C445 C448 -115.5(7) . . . . ?
C45A C40A C41A O15 172.5(5) . . . . ?
C45A C40A C41A C42A -6.5(8) . . . . ?
C45A C44A C445 C446 -72.0(7) . . . . ?
C45A C44A C445 C447 176.1(6) . . . . ?
C45A C44A C445 C448 70.4(7) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C51A C52A C525 C526 69.1(7) . . . . ?
C51A C52A C525 C527 -44.3(7) . . . . ?
C51A C52A C525 C528 -172.3(7) . . . . ?
C52A C51A C50A C1C -174.4(4) . . . . ?
C52A C51A C50A C55A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C52A C53A C54A C545 -172.7(5) . . . . ?
C53A C52A C525 C526 -116.4(4) . . . . ?
C53A C52A C525 C527 130.1(4) . . . . ?
C53A C52A C525 C528 2.1(9) . . . . ?
C53A C54A C55A C50A 0.0 . . . . ?
C53A C54A C545 C546 4.3(7) . . . . ?
C53A C54A C545 C547 130.0(7) . . . . ?
C53A C54A C545 C548 -116.9(5) . . . . ?
C54A C55A C50A C1C 174.4(4) . . . . ?
C54A C55A C50A C51A 0.0 . . . . ?
C55A C54A C545 C546 -168.6(5) . . . . ?
C55A C54A C545 C547 -42.8(8) . . . . ?
C55A C54A C545 C548 70.3(6) . . . . ?
C50A C1C C2C C3C 55.9(6) . . . . ?
C50A C1C C2C C7C -120.0(5) . . . . ?
C50A C1C C60A C61A 96.8(5) . . . . ?
C50A C1C C60A C65A -82.4(4) . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C50A C51A C52A C525 174.2(5) . . . . ?
C63A C62A C61A O9 -169.3(4) . . . . ?
C63A C62A C61A C60A 0.0 . . . . ?
C63A C62A C625 C626 119.2(5) . . . . ?
C63A C62A C625 C627 -123.8(5) . . . . ?
C63A C62A C625 C628 6.9(8) . . . . ?
C63A C64A C645 C646 14.2(8) . . . . ?
C63A C64A C645 C647 134.7(6) . . . . ?
C63A C64A C645 C648 -111.1(7) . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C62A C63A C64A C645 174.3(5) . . . . ?
C62A C61A C60A C1C -179.2(4) . . . . ?
C62A C61A C60A C65A 0.0 . . . . ?
C61A C62A C625 C626 -72.4(6) . . . . ?
C61A C62A C625 C627 44.6(7) . . . . ?
C61A C62A C625 C628 175.2(6) . . . . ?
C61A C60A C65A C64A 0.0 . . . . ?
C60A C1C C2C C3C -76.3(5) . . . . ?
C60A C1C C2C C7C 107.9(5) . . . . ?
C60A C1C C50A C51A -114.0(5) . . . . ?
C60A C1C C50A C55A 71.6(5) . . . . ?
C60A C65A C64A C63A 0.0 . . . . ?
C60A C65A C64A C645 -174.6(5) . . . . ?
C65A C64A C645 C646 -171.4(5) . . . . ?
C65A C64A C645 C647 -50.8(8) . . . . ?
C65A C64A C645 C648 63.4(7) . . . . ?
C64A C63A C62A C61A 0.0 . . . . ?
C64A C63A C62A C625 169.2(5) . . . . ?
C70A C8C C80A C85A -79.2(5) . . . . ?
C70A C8C C80A C81A 98.4(4) . . . . ?
C70A C71A C72A C73A -0.3(8) . . . . ?
C70A C71A C72A C725 173.9(5) . . . . ?
C71A C70A C75A C74A 2.2(7) . . . . ?
C71A C72A C73A C74A -1.6(8) . . . . ?
C71A C72A C725 C726 -49.4(7) . . . . ?
C71A C72A C725 C727 63.6(7) . . . . ?
C71A C72A C725 C728 -169.2(5) . . . . ?
C72A C73A C74A C75A 3.8(9) . . . . ?
C72A C73A C74A C745 174.7(5) . . . . ?
C73A C72A C725 C726 124.3(6) . . . . ?
C73A C72A C725 C727 -122.7(6) . . . . ?
C73A C72A C725 C728 4.6(8) . . . . ?
C73A C74A C75A C70A -4.1(9) . . . . ?
C73A C74A C745 C746 58.1(8) . . . . ?
C73A C74A C745 C747 -56.1(7) . . . . ?
C73A C74A C745 C748 180.0(5) . . . . ?
C75A C70A C71A O12 -178.9(4) . . . . ?
C75A C70A C71A C72A 0.1(7) . . . . ?
C75A C74A C745 C746 -131.2(7) . . . . ?
C75A C74A C745 C747 114.6(7) . . . . ?
C75A C74A C745 C748 -9.4(9) . . . . ?
C85A C80A C81A O11 168.5(3) . . . . ?
C85A C80A C81A C82A 0.0 . . . . ?
C85A C84A C845 C846 130.9(6) . . . . ?
C85A C84A C845 C847 -119.0(5) . . . . ?
C85A C84A C845 C848 7.5(8) . . . . ?
C80A C8C C70A C71A -109.6(5) . . . . ?
C80A C8C C70A C75A 75.6(6) . . . . ?
C80A C85A C84A C83A 0.0 . . . . ?
C80A C85A C84A C845 176.1(4) . . . . ?
C80A C81A C82A C83A 0.0 . . . . ?
C80A C81A C82A C825 179.8(3) . . . . ?
C81A C82A C83A C84A 0.0 . . . . ?
C81A C82A C825 C826 62.0(5) . . . . ?
C81A C82A C825 C827 -64.1(5) . . . . ?
C81A C82A C825 C828 167.8(3) . . . . ?
C82A C83A C84A C85A 0.0 . . . . ?
C82A C83A C84A C845 -176.2(4) . . . . ?
C83A C82A C825 C826 -118.1(4) . . . . ?
C83A C82A C825 C827 115.7(5) . . . . ?
C83A C82A C825 C828 -12.3(5) . . . . ?
C83A C84A C845 C846 -53.0(8) . . . . ?
C83A C84A C845 C847 57.2(6) . . . . ?
C83A C84A C845 C848 -176.3(6) . . . . ?
C84A C85A C80A C8C 177.6(3) . . . . ?
C84A C85A C80A C81A 0.0 . . . . ?
C125 C12A C13A C14A -176.7(3) . . . . ?
C145 C14A C15A C10A 177.6(5) . . . . ?
C225 C22A C21A O14 -12.1(4) . . . . ?
C225 C22A C21A C20A -172.6(4) . . . . ?
C325 C32A C33A C34A 173.9(6) . . . . ?
C345 C34A C35A C30A 173.5(7) . . . . ?
C425 C42A C43A C44A -178.5(7) . . . . ?
C445 C44A C45A C40A 179.0(5) . . . . ?
C525 C52A C53A C54A -174.8(4) . . . . ?
C545 C54A C55A C50A 173.0(5) . . . . ?
C625 C62A C61A O9 23.1(5) . . . . ?
C625 C62A C61A C60A -167.6(5) . . . . ?
C725 C72A C73A C74A -175.5(5) . . . . ?
C745 C74A C75A C70A -174.4(5) . . . . ?
C825 C82A C83A C84A -179.8(3) . . . . ?
C916 O21 C919 C918 7.2(7) . . . . ?
C916 C917 C918 C919 14.9(10) . . . . ?
C917 C918 C919 O21 -13.5(9) . . . . ?
C919 O21 C916 C917 3.2(10) . . . . ?
C920 O22 C925 C922 18.2(6) . . . . ?
C920 C921 C922 C925 -39.2(7) . . . . ?
C921 C922 C925 O22 13.9(6) . . . . ?
C924 O23 C928 C927 -32.6(7) . . . . ?
C924 C926 C927 C928 -13.6(10) . . . . ?
C925 O22 C920 C921 -43.9(7) . . . . ?
C926 C927 C928 O23 28.5(9) . . . . ?
C928 O23 C924 C926 25.8(7) . . . . ?
C929 O24 C932 C931 25.2(8) . . . . ?
C929 C930 C931 C932 45.8(7) . . . . ?
C930 C931 C932 O24 -39.5(7) . . . . ?
C932 O24 C929 C930 1.0(8) . . . . ?
C937 C938 C933 C934 0.0 . . . . ?
C938 C937 C936 C935 0.0 . . . . ?
C938 C933 C934 C935 0.0 . . . . ?
C933 C934 C935 C936 0.0 . . . . ?
C934 C935 C936 C937 0.0 . . . . ?
C936 C937 C938 C933 0.0 . . . . ?
C943 C944 C939 C940 0.0 . . . . ?
C944 C943 C942 C941 0.0 . . . . ?
C944 C939 C940 C941 0.0 . . . . ?
C939 C940 C941 C942 0.0 . . . . ?
C940 C941 C942 C943 0.0 . . . . ?
C942 C943 C944 C939 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.787 -0.463 0.020 3273.8 514.0 ?
2 -0.385 -0.721 0.520 3273.8 513.7 ?
3 -0.067 0.006 0.820 7.3 8.1 ?
4 0.137 0.891 0.249 14.4 0.0 ?
5 0.209 0.628 0.749 27.4 0.0 ?
6 0.244 0.126 0.792 16.6 4.0 ?
7 0.310 0.345 0.302 15.4 0.0 ?
8 0.433 -0.006 0.320 7.3 8.1 ?
9 0.637 0.109 0.749 14.4 0.0 ?
10 0.709 0.372 0.249 27.4 0.0 ?
11 0.744 0.874 0.292 16.6 4.0 ?
12 0.810 0.655 0.802 15.4 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.430(6)
2 0.570(6)

# start Validation Reply Form

_vrf_SHFSU01_shelxl              
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: Poor crystal quality lead to poor diffractions 
where only connectivity of the molecule can be drew after refinement.
;
_vrf_PLAT080_shelxl              
;
PROBLEM: Maximum Shift/Error ............................ 8.07 Why ?
RESPONSE:Poor crystal quality lead to poor diffractions 
where only connectivity of the molecule can be drew after refinement.
;
_vrf_PLAT211_shelxl              
;
PROBLEM: ADP of Atom C23A is N.P.D. or (nearly) 2D . Please Check
RESPONSE: Poor crystal quality lead to poor diffractions 
where only connectivity of the molecule can be drew after refinement.
;
_vrf_PLAT213_shelxl              
;
PROBLEM: Atom O10 has ADP max/min Ratio ..... 6.6 prolat
RESPONSE: Poor crystal quality lead to poor diffractions 
where only connectivity of the molecule can be drew after refinement.
;
_vrf_PLAT214_shelxl              
;
PROBLEM: Atom O7 (Anion/Solvent) ADP max/min Ratio 7.6 prolat
RESPONSE: Poor crystal quality lead to poor diffractions 
where only connectivity of the molecule can be drew after refinement.
;
_vrf_PLAT360_shelxl              
;
PROBLEM: Short C(sp3)-C(sp3) Bond C916 - C917 . 1.11 Ang.
RESPONSE: Poor crystal quality lead to poor diffractions 
where only connectivity of the molecule can be drew after refinement.
;
_vrf_PLAT410_shelxl              
;
PROBLEM: Short Intra H...H Contact H91M ..H91P . 1.77 Ang.
RESPONSE: Poor crystal quality lead to poor diffractions 
where only connectivity of the molecule can be drew after refinement.
;
_vrf_PLAT412_shelxl              
;
PROBLEM: Short Intra XH3 .. XHn H22K ..H91M . 1.55 Ang.
RESPONSE: Poor crystal quality lead to poor diffractions 
where only connectivity of the molecule can be drew after refinement.
;
_vrf_PLAT413_shelxl              
;
PROBLEM: Short Inter XH3 .. XHn H23 ..H24G . 1.56 Ang.
RESPONSE: Poor crystal quality lead to poor diffractions 
where only connectivity of the molecule can be drew after refinement.
;
_vrf_PLAT212_shelxl              
;
PROBLEM: ADP of Atom O8 is N.P.D. or (nearly) 2D . Please Check
RESPONSE:Poor crystal quality lead to poor diffractions 
where only connectivity of the molecule can be drew after refinement.
;
_vrf_PLAT220_shelxl              
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 9.1 Ratio
RESPONSE: Poor crystal quality lead to poor diffractions 
where only connectivity of the molecule can be drew after refinement.
;
_vrf_PLAT241_shelxl              
;
PROBLEM: High ??MainMol?? Ueq as Compared to Neighbors of C6C Check
RESPONSE: Poor crystal quality lead to poor diffractions 
where only connectivity of the molecule can be drew after refinement.
;
_vrf_PLAT242_shelxl              
;
PROBLEM: Low ??MainMol?? Ueq as Compared to Neighbors of C245 Check
RESPONSE: Poor crystal quality lead to poor diffractions 
where only connectivity of the molecule can be drew after refinement.
;
_vrf_PLAT361_shelxl              
;
PROBLEM: Long C(sp3)-C(sp3) Bond C225 - C227 .. 1.75 Ang.
RESPONSE:Poor crystal quality lead to poor diffractions 
where only connectivity of the molecule can be drew after refinement.
;
_vrf_PLAT363_shelxl              
;
PROBLEM: Long C(sp3)-C(sp2) Bond C2AA - C520 . 1.74 Ang.
RESPONSE: Poor crystal quality lead to poor diffractions 
where only connectivity of the molecule can be drew after refinement.
;
_vrf_PLAT936_shelxl              
;
PROBLEM: The Embedded .res File Includes a DAMP Command . 5000.0 Report
RESPONSE: Poor crystal quality lead to poor diffractions 
where only connectivity of the molecule can be drew after refinement.
;
# end Validation Reply Form
