# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_la
_database_code_depnum_ccdc_archive 'CCDC 2207710'
loop_
_audit_author_name
_audit_author_address
'Li-Rong Lin'
;Xiamen University
China
;
_audit_update_record             
;
2022-09-16 deposited with the CCDC.	2023-01-02 downloaded from the CCDC.
;
_audit_creation_date             2022-07-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H52 F17 La N4 O7, H2 O'
_chemical_formula_sum            'C57 H54 F17 La N4 O8'
_chemical_formula_weight         1384.95
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C57 F17 N4 O8 La'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 '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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   29.7748(2)
_cell_length_b                   20.12970(10)
_cell_length_c                   20.66980(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.4330(10)
_cell_angle_gamma                90
_cell_volume                     11753.00(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    58504
_cell_measurement_temperature    100.0(9)
_cell_measurement_theta_max      75.1850
_cell_measurement_theta_min      2.2430
_shelx_estimated_absorpt_T_max   0.352
_shelx_estimated_absorpt_T_min   0.178
_exptl_absorpt_coefficient_mu    6.606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5584
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            72325
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.326
_diffrn_reflns_theta_min         2.253
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  32.00   0.50    0.30    --   43.34 -37.00  60.00  134
  2  ω    -23.00  66.00   0.50    0.30    --   43.34 -57.00 120.00  178
  3  ω     85.00 129.00   0.50    1.00    --  109.59  61.00   0.00   88
  4  ω    115.00 140.00   0.50    1.00    --  109.59 110.00 171.00   50
  5  ω    -57.00 -27.00   0.50    1.00    --  -96.00  61.00   0.00   60
  6  ω    -49.00 -20.00   0.50    1.00    --  -96.00  45.00   0.00   58
  7  ω    -51.00 -19.00   0.50    1.00    --  -96.00  45.00 -60.00   64
  8  ω    -50.00 -19.00   0.50    1.00    --  -96.00  45.00 -90.00   62
  9  ω    -33.00   3.00   0.50    0.30    --  -43.34  57.00 -90.00   72
 10  ω    -65.00 -39.00   0.50    0.30    --  -43.34  57.00 -90.00   52
 11  ω    -49.00 -19.00   0.50    1.00    --  -96.00  45.00  30.00   60
 12  ω    -45.00 -20.00   0.50    1.00    --  -96.00  45.00  60.00   50
 13  ω    -51.00 -25.00   0.50    1.00    --  -96.00  45.00  90.00   52
 14  ω    -51.00 -20.00   0.50    1.00    --  -96.00  45.00 -30.00   62
 15  ω    -50.00 -22.00   0.50    1.00    --  -96.00  45.00-150.00   56
 16  ω    -51.00 -24.00   0.50    1.00    --  -96.00  45.00 120.00   54
 17  ω    -48.00 -20.00   0.50    1.00    --  -96.00  45.00 150.00   56
 18  ω    -86.00 -57.00   0.50    1.00    --  -96.00 110.00 171.00   58
 19  ω    -74.00 -22.00   0.50    1.00    --  -96.00 125.00 120.00  104
 20  ω    -51.00 -24.00   0.50    1.00    --  -96.00 110.00 171.00   54
 21  ω    -83.00 -55.00   0.50    0.30    --  -43.34 110.00 171.00   56
 22  ω    -89.00 -53.00   0.50    1.00    --  -96.00 125.00 -30.00   72
 23  ω   -172.00-105.00   0.50    1.00    --  -96.00 -45.00-120.00  134
 24  ω   -158.00 -70.00   0.50    1.00    --  -96.00 -45.00 -90.00  176
 25  ω   -117.00 -12.00   0.50    0.30    --  -43.34 -77.00-120.00  210
 26  ω   -129.00 -82.00   0.50    1.00    --  -96.00 -77.00   0.00   94
 27  ω   -167.00-136.00   0.50    1.00    --  -96.00 -77.00   0.00   62
 28  ω   -169.00-100.00   0.50    1.00    --  -96.00 -94.00 -30.00  138
 29  ω   -151.00-126.00   0.50    1.00    --  -96.00-110.00  76.00   50
 30  ω   -118.00 -77.00   0.50    0.30    --  -43.34-125.00-180.00   82
 31  ω   -118.00 -71.00   0.50    0.30    --  -43.34-125.00-150.00   94
 32  ω   -109.00 -70.00   0.50    0.30    --  -43.34-125.00-120.00   78
 33  ω     38.00  63.00   0.50    1.00    --  109.59 -61.00 -30.00   50
 34  ω     39.00  98.00   0.50    1.00    --  109.59 -77.00-120.00  118
 35  ω     37.00  69.00   0.50    1.00    --  109.59 -61.00-120.00   64
 36  ω     43.00  71.00   0.50    1.00    --  109.59 -61.00 -90.00   56
 37  ω     45.00  70.00   0.50    1.00    --  109.59 -61.00  90.00   50
 38  ω     37.00  71.00   0.50    1.00    --  109.59 -61.00 120.00   68
 39  ω     80.00 107.00   0.50    1.00    --  109.59 -94.00  90.00   54
 40  ω     36.00 115.00   0.50    1.00    --  109.59-125.00  60.00  158
 41  ω     88.00 116.00   0.50    1.00    --  109.59-125.00 -60.00   56
 42  ω     65.00 115.00   0.50    1.00    --  109.59-125.00   0.00  100
 43  ω     87.00 115.00   0.50    1.00    --  109.59-125.00-120.00   56
 44  ω     68.00 113.00   0.50    1.00    --  109.59-125.00-180.00   90
 45  ω     40.00  79.00   0.50    1.00    --  109.59-125.00-120.00   78
 46  ω     58.00 105.00   0.50    1.00    --  109.59 -94.00-120.00   94
 47  ω     36.00  84.00   0.50    1.00    --  109.59-125.00 -90.00   96
 48  ω     40.00 111.00   0.50    1.00    --  109.59-110.00  76.00  142
 49  ω     35.00  76.00   0.50    1.00    --  109.59 -94.00  90.00   82
 50  ω     31.00  90.00   0.50    0.30    --   43.34-110.00  76.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0313712000
_diffrn_orient_matrix_UB_12      -0.0416593000
_diffrn_orient_matrix_UB_13      -0.0598529000
_diffrn_orient_matrix_UB_21      -0.0097239000
_diffrn_orient_matrix_UB_22      0.0621515000
_diffrn_orient_matrix_UB_23      -0.0458184000
_diffrn_orient_matrix_UB_31      0.0435316000
_diffrn_orient_matrix_UB_32      -0.0160844000
_diffrn_orient_matrix_UB_33      -0.0222122000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.885
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.911
_reflns_number_gt                22623
_reflns_number_total             22929
_reflns_odcompleteness_completeness 99.91
_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.
 
 _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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 10302 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0073(13)
_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     1835
_refine_ls_number_reflns         22929
_refine_ls_number_restraints     906
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.039
_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)+(0.0393P)²+14.1749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0709
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 F41-F40
 2.15 with sigma of 0.04
 F39-F40
 2.15 with sigma of 0.04
 H8WA-O7
 1.9 with sigma of 0.04
 F37-F38
 2.2 with sigma of 0.04
 O5-H8WB
 2.8 with sigma of 0.04
 F13A-F14A
 2.15 with sigma of 0.04
 F12A-F14A
 2.15 with sigma of 0.04
 F39-F41
 2.15 with sigma of 0.04
 F12A-F13A
 2.15 with sigma of 0.04
 O4A-C42A \\sim O4A-C118
 with sigma of 0.02
 F13A-F12A \\sim F39-F40
 with sigma of 0.04
 F8A-C43A \\sim F35-C115
 with sigma of 0.02
 F12A-F14A \\sim F40-F41
 with sigma of 0.04
 F12A-C45A \\sim F40-C117
 with sigma of 0.02
 F12A-C44A \\sim F40-C116
 with sigma of 0.04
 F11A-C45A \\sim F38-C117
 with sigma of 0.04
 F39-C117 \\sim F40-C117 \\sim F41-C117
 with sigma of 0.01
 F15-C57 \\sim F47-C57
 with sigma of 0.02
 F9A-C43A \\sim F36-C115
 with sigma of 0.02
 F10A-C44A \\sim F37-C116
 with sigma of 0.02
 F11A-C44A \\sim F38-C116
 with sigma of 0.02
 F13A-C44A \\sim F39-C116
 with sigma of 0.04
 F13A-C45A \\sim F39-C117
 with sigma of 0.02
 C46A-C43A \\sim C46A-C115
 with sigma of 0.04
 C42A-C46A \\sim C118-C46A
 with sigma of 0.02
 C42A-C43A \\sim C118-C115
 with sigma of 0.02
 C43A-C44A \\sim C115-C116
 with sigma of 0.02
 C57A-F16A \\sim C57A-F42
 with sigma of 0.02
 F16-C57 \\sim F46-C57
 with sigma of 0.02
 F17-C57 \\sim F45-C57
 with sigma of 0.02
 F11A-C43A \\sim F38-C115
 with sigma of 0.04
 F14A-C45A \\sim F41-C117
 with sigma of 0.02
 C44A-C45A \\sim C116-C117
 with sigma of 0.02
 F13A-F14A \\sim F39-F41
 with sigma of 0.04
 C42A-C44A \\sim C118-C116
 with sigma of 0.04
 O4A-C43A \\sim O4A-C115
 with sigma of 0.04
 F8A-F9A \\sim F35-F36
 with sigma of 0.04
 C43A-C45A \\sim C115-C117
 with sigma of 0.04
 F8A-C42A \\sim F35-C118
 with sigma of 0.04
 F8A-C44A \\sim F35-C116
 with sigma of 0.04
 F14A-C44A \\sim F41-C116
 with sigma of 0.04
 F9A-C42A \\sim F36-C118
 with sigma of 0.04
 F9A-C44A \\sim F36-C116
 with sigma of 0.04
 F17A-C57A \\sim F43-C57A
 with sigma of 0.02
 C57A-F15A \\sim C57A-F44
 with sigma of 0.02
 F10A-F11A \\sim F37-F38
 with sigma of 0.04
 F10A-C43A \\sim F37-C115
 with sigma of 0.04
 F10A-C45A \\sim F37-C117
 with sigma of 0.04
 C46A-C47A \\sim C127-C128
 with sigma of 0.02
 C46A-C51A \\sim C127-C126
 with sigma of 0.02
 C46A-C118 \\sim C127-C118
 with sigma of 0.02
 C48A-C54A \\sim C125-C123
 with sigma of 0.04
 C47A-C48A \\sim C128-C125
 with sigma of 0.02
 C51A-C54A \\sim C126-C123
 with sigma of 0.04
 C48A-C52A \\sim C125-C124
 with sigma of 0.02
 C48A-C53A \\sim C125-C121
 with sigma of 0.02
 C48A-C49A \\sim C125-C120
 with sigma of 0.02
 C51A-C53A \\sim C126-C121
 with sigma of 0.02
 C48A-C50A \\sim C125-C119
 with sigma of 0.04
 C51A-C50A \\sim C126-C119
 with sigma of 0.02
 C52A-C53A \\sim C124-C121
 with sigma of 0.04
 C51A-C49A \\sim C126-C120
 with sigma of 0.04
 C54A-C53A \\sim C123-C121
 with sigma of 0.02
 C53A-C49A \\sim C121-C120
 with sigma of 0.04
 C55A-C53A \\sim C122-C121
 with sigma of 0.02
 O5A-C47A \\sim O5A-C128
 with sigma of 0.02
 C48A-C51A \\sim C125-C126
 with sigma of 0.04
 C48A-C55A \\sim C125-C122
 with sigma of 0.04
 C49A-C50A \\sim C120-C119
 with sigma of 0.02
 C52A-C49A \\sim C124-C120
 with sigma of 0.04
 O5A-C46A \\sim O5A-C127
 with sigma of 0.04
 C51A-C55A \\sim C126-C122
 with sigma of 0.04
 O5A-C48A \\sim O5A-C125
 with sigma of 0.04
 C51A-C118 \\sim C126-C118
 with sigma of 0.04
 C42A-C47A \\sim C42A-C128
 with sigma of 0.04
 C42A-C51A \\sim C42A-C126
 with sigma of 0.04
 C54A-C55A \\sim C123-C122
 with sigma of 0.04
 C46A-C48A \\sim C127-C125
 with sigma of 0.04
 C46A-C53A \\sim C127-C121
 with sigma of 0.04
 C46A-C50A \\sim C127-C119
 with sigma of 0.04
 C53A-C50A \\sim C121-C119
 with sigma of 0.04
 C47A-C52A \\sim C128-C124
 with sigma of 0.04
 C47A-C51A \\sim C128-C126
 with sigma of 0.04
 C47A-C53A \\sim C128-C121
 with sigma of 0.04
 C47A-C49A \\sim C128-C120
 with sigma of 0.04
 C42A-C46A \\sim C42A-C127
 with sigma of 0.02
 C47A-C118 \\sim C128-C118
 with sigma of 0.04
 F12A-C45A \\sim F13A-C45A \\sim F14A-C45A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F9A \\sim F10A \\sim F11A \\sim F13A \\sim C42A \\sim F12A \\sim C43A \\sim
F14A \\sim C44A \\sim C45A \\sim F35 \\sim F36 \\sim F37 \\sim F39 \\sim F40
\\sim C115 \\sim F41 \\sim C116 \\sim C117 \\sim C118 \\sim F8A \\sim F38:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F17A \\sim C57A \\sim F15A \\sim F16A \\sim F42 \\sim F43 \\sim F44 \\sim C56A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F16 \\sim F15 \\sim F17 \\sim C57 \\sim F45 \\sim F46 \\sim F47: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C46A \\sim C47A \\sim C48A \\sim C52A \\sim C51A \\sim C54A \\sim C55A \\sim
C53A \\sim C49A \\sim C50A \\sim C119 \\sim C120 \\sim C121 \\sim C122 \\sim
C123 \\sim C124 \\sim C125 \\sim C126 \\sim C127 \\sim C128: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(F13A) \\sim Ueq, Uanis(F40) \\sim Ueq: with sigma of 0.004 and sigma for
terminal atoms of 0.008
4. Others
 Sof(F35)=Sof(F36)=Sof(F37)=Sof(F38)=Sof(F39)=Sof(F40)=Sof(C115)=Sof(F41)=
 Sof(C116)=Sof(C117)=Sof(C118)=1-FVAR(1)
 Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F13A)=Sof(C42A)=Sof(F12A)=Sof(C43A)=
 Sof(F14A)=Sof(C44A)=Sof(C45A)=FVAR(1)
 Sof(F42)=Sof(F43)=Sof(F44)=1-FVAR(2)
 Sof(F17A)=Sof(F15A)=Sof(F16A)=FVAR(2)
 Sof(F45)=Sof(F46)=Sof(F47)=1-FVAR(3)
 Sof(F16)=Sof(F15)=Sof(F17)=FVAR(3)
 Sof(C119)=Sof(H11B)=Sof(H11C)=Sof(C120)=Sof(H12A)=Sof(H12B)=Sof(C121)=
 Sof(C122)=Sof(H12C)=Sof(H12D)=Sof(H12E)=Sof(C123)=Sof(H12F)=Sof(H12G)=
 Sof(H12H)=Sof(C124)=Sof(H12I)=Sof(H12J)=Sof(H12K)=Sof(C125)=Sof(C126)=
 Sof(H126)=Sof(C127)=Sof(C128)=1-FVAR(4)
 Sof(C46A)=Sof(C47A)=Sof(C48A)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C51A)=Sof(H51A)=Sof(C54A)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55A)=
 Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C53A)=Sof(C49A)=Sof(H49A)=Sof(H49B)=
 Sof(C50A)=Sof(H50A)=Sof(H50B)=FVAR(4)
5.a Free rotating group:
 O8AW(H8AA,H8AB), O8W(H8WA,H8WB)
5.b Ternary CH refined with riding coordinates:
 C34A(H34A), C50(H50), C36(H36), C51A(H51A), C126(H126)
5.c Secondary CH2 refined with riding coordinates:
 C16(H16C,H16D), C35A(H35A,H35B), C22(H22C,H22D), C22A(H22A,H22B), C36A(H36A,
 H36B), C38(H38D,H38E), C48(H48A,H48B), C37(H37A,H37B), C16A(H16A,H16B),
 C49(H49C,H49D), C49A(H49A,H49B), C50A(H50A,H50B), C119(H11B,H11C), C120(H12A,
 H12B)
5.d Aromatic/amide H refined with riding coordinates:
 N4(H4), C11(H11), N4A(H4A), C11A(H11A), C27A(H27A), C24(H24), C20(H20),
 C7A(H7A), C1(H1), C14A(H14A), C6(H6), C8A(H8A), C21(H21), C18A(H18A), C18(H18),
  C10A(H10A), C14(H14), C5A(H5A), C26A(H26A), C10(H10), C7(H7), C25(H25),
 C8(H8), C3A(H3A), C3(H3), C20A(H20A), C13(H13), C2(H2), C21A(H21A), C13A(H13A),
  C5(H5), C6A(H6A), C24A(H24A), C25A(H25A), C19(H19), C26(H26), C1A(H1A),
 C19A(H19A), C27(H27), C2A(H2A)
5.e Idealised Me refined as rotating group:
 C55(H55D,H55E,H55F), C54(H54D,H54E,H54F), C40A(H40A,H40B,H40C), C41(H41D,H41E,
 H41F), C53(H53A,H53B,H53C), C40(H40D,H40E,H40F), C41A(H41A,H41B,H41C),
 C38A(H38A,H38B,H38C), C39(H39A,H39B,H39C), C52A(H52A,H52B,H52C), C54A(H54A,
 H54B,H54C), C55A(H55A,H55B,H55C), C122(H12C,H12D,H12E), C123(H12F,H12G,H12H),
 C124(H12I,H12J,H12K)
;
_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
La1 La 0.25249(2) 0.64128(2) 1.04003(2) 0.01960(5) Uani 1 1 d . . . . .
La2 La 0.24787(2) 0.37215(2) 0.44857(2) 0.02349(6) Uani 1 1 d . . . . .
F1A F 0.23130(8) 0.53042(14) 0.62223(12) 0.0316(5) Uani 1 1 d . . . . .
F2A F 0.16354(9) 0.57840(13) 0.57430(13) 0.0342(5) Uani 1 1 d . . . . .
F2 F 0.32437(10) 0.43203(13) 0.90219(13) 0.0362(6) Uani 1 1 d . . . . .
N3A N 0.27517(12) 0.3042(2) 0.56835(18) 0.0291(8) Uani 1 1 d . . . . .
F1 F 0.25458(9) 0.47599(13) 0.86665(12) 0.0314(5) Uani 1 1 d . . . . .
O1A O 0.17489(11) 0.31976(17) 0.46554(16) 0.0308(7) Uani 1 1 d . . . . .
O3 O 0.32863(10) 0.58080(15) 1.10496(14) 0.0263(6) Uani 1 1 d . . . . .
F4A F 0.12099(10) 0.45247(18) 0.58269(16) 0.0497(8) Uani 1 1 d . . . . .
F3A F 0.19118(12) 0.41989(14) 0.64429(17) 0.0484(7) Uani 1 1 d . . . . .
O6 O 0.22932(12) 0.55894(17) 1.10929(16) 0.0326(7) Uani 1 1 d . . . . .
F3 F 0.28241(11) 0.58155(14) 0.82151(15) 0.0454(7) Uani 1 1 d . . . . .
O2 O 0.27277(10) 0.56083(15) 0.96573(14) 0.0244(6) Uani 1 1 d . . . . .
O8AW O 0.29010(14) 0.57329(19) 0.5148(2) 0.0432(8) Uani 1 1 d G . . . .
H8AA H 0.2860 0.5343 0.5302 0.065 Uiso 1 1 d G U . . .
H8AB H 0.2947 0.5653 0.4761 0.065 Uiso 1 1 d G U . . .
O5A O 0.32039(10) 0.42172(17) 0.53122(15) 0.0297(6) Uani 1 1 d D . . . .
O4A O 0.31928(11) 0.31787(17) 0.43486(16) 0.0326(7) Uani 1 1 d D . . . .
F11 F 0.06597(13) 0.68136(18) 1.08712(19) 0.0592(10) Uani 1 1 d . . . . .
F16 F 0.13731(16) 0.5589(3) 1.1598(3) 0.0634(14) Uani 0.870(9) 1 d D U P A 1
F8 F 0.13948(12) 0.80891(16) 1.0672(2) 0.0617(10) Uani 1 1 d . . . . .
F9 F 0.07288(12) 0.77849(18) 0.99587(19) 0.0579(9) Uani 1 1 d . . . . .
F6A F 0.11835(14) 0.5444(2) 0.66900(19) 0.0680(10) Uani 1 1 d . . . . .
O2A O 0.22250(10) 0.45270(16) 0.51945(14) 0.0279(6) Uani 1 1 d . . . . .
N4 N 0.30939(12) 0.80007(19) 1.03906(17) 0.0255(7) Uani 1 1 d . . . . .
H4 H 0.3199 0.8411 1.0466 0.031 Uiso 1 1 calc R U . . .
N2 N 0.26470(12) 0.78199(18) 1.04615(17) 0.0242(7) Uani 1 1 d . . . . .
F5A F 0.19118(13) 0.5385(2) 0.72409(17) 0.0614(10) Uani 1 1 d . . . . .
O5 O 0.17768(10) 0.59098(16) 0.95940(15) 0.0283(6) Uani 1 1 d D . . . .
F8A F 0.36297(16) 0.2844(2) 0.3501(2) 0.0386(10) Uani 0.688(4) 1 d D U P B 1
O3A O 0.17507(11) 0.43375(17) 0.37699(15) 0.0324(7) Uani 1 1 d . . . . .
F7 F 0.32599(14) 0.54387(19) 0.73806(16) 0.0590(9) Uani 1 1 d . . . . .
O1 O 0.32495(10) 0.69312(15) 1.02122(15) 0.0271(6) Uani 1 1 d . . . . .
F4 F 0.35658(13) 0.5651(2) 0.87748(17) 0.0679(11) Uani 1 1 d . . . . .
F7A F 0.14483(16) 0.45680(18) 0.72435(19) 0.0665(10) Uani 1 1 d . . . . .
O6A O 0.27411(13) 0.45362(18) 0.38069(17) 0.0392(8) Uani 1 1 d . . . . .
C16 C 0.26122(15) 0.8091(2) 1.1106(2) 0.0264(8) Uani 1 1 d . . . . .
H16C H 0.2274 0.8148 1.1063 0.032 Uiso 1 1 calc R U . . .
H16D H 0.2762 0.8536 1.1182 0.032 Uiso 1 1 calc R U . . .
O4 O 0.18234(10) 0.69934(16) 1.05282(16) 0.0294(6) Uani 1 1 d . . . . .
F15 F 0.20321(17) 0.6064(2) 1.2093(2) 0.0598(14) Uani 0.870(9) 1 d D U P A 1
N2A N 0.23803(13) 0.2318(2) 0.44583(18) 0.0288(8) Uani 1 1 d . . . . .
C23 C 0.22388(14) 0.7788(2) 0.9210(2) 0.0290(9) Uani 1 1 d . . . . .
F9A F 0.42793(18) 0.3376(3) 0.4041(3) 0.0358(11) Uani 0.688(4) 1 d D U P B 1
C4 C 0.53163(14) 0.7983(2) 0.8297(2) 0.0273(8) Uani 1 1 d . . . . .
C12 C 0.37465(14) 0.7742(2) 0.9962(2) 0.0237(8) Uani 1 1 d . . . . .
C17 C 0.28431(14) 0.7662(2) 1.1719(2) 0.0242(8) Uani 1 1 d . . . . .
N1A N 0.21541(13) 0.3113(2) 0.32728(18) 0.0307(8) Uani 1 1 d . . . . .
O7A O 0.31469(19) 0.5482(2) 0.3998(2) 0.0669(13) Uani 1 1 d . . . . .
N3 N 0.22357(12) 0.7115(2) 0.92172(18) 0.0282(8) Uani 1 1 d . . . . .
C11 C 0.38375(15) 0.8403(2) 0.9836(2) 0.0286(9) Uani 1 1 d . . . . .
H11 H 0.3669 0.8752 0.9966 0.034 Uiso 1 1 calc R U . . .
C28 C 0.30825(14) 0.5241(2) 0.9660(2) 0.0243(8) Uani 1 1 d . . . . .
N4A N 0.19443(13) 0.2128(2) 0.45561(18) 0.0290(8) Uani 1 1 d . . . . .
H4A H 0.1852 0.1710 0.4509 0.035 Uiso 1 1 calc R U . . .
N1 N 0.28732(12) 0.70090(18) 1.16264(17) 0.0248(7) Uani 1 1 d . . . . .
C11A C 0.10491(15) 0.2868(2) 0.5220(2) 0.0299(9) Uani 1 1 d . . . . .
H11A H 0.1103 0.3322 0.5145 0.036 Uiso 1 1 calc R U . . .
F5 F 0.28610(16) 0.45967(18) 0.75387(16) 0.0640(10) Uani 1 1 d . . . . .
F10A F 0.38080(16) 0.1956(2) 0.4569(3) 0.0499(12) Uani 0.688(4) 1 d D U P B 1
F10 F 0.13146(14) 0.7156(3) 1.15682(19) 0.0736(12) Uani 1 1 d . . . . .
F17A F 0.2958(4) 0.4927(7) 0.2536(5) 0.079(4) Uani 0.579(10) 1 d D U P C 1
C27A C 0.28141(15) 0.3357(3) 0.6277(2) 0.0323(10) Uani 1 1 d . . . . .
H27A H 0.2783 0.3827 0.6271 0.039 Uiso 1 1 calc R U . . .
F6 F 0.36038(16) 0.4619(2) 0.80100(18) 0.0819(14) Uani 1 1 d . . . . .
O7 O 0.18860(18) 0.4650(2) 1.1069(2) 0.0615(12) Uani 1 1 d D . . . .
C9 C 0.44305(15) 0.8054(2) 0.9325(2) 0.0291(9) Uani 1 1 d . . . . .
C15 C 0.33485(14) 0.7528(2) 1.02065(19) 0.0241(8) Uani 1 1 d . . . . .
C24 C 0.21809(17) 0.8145(3) 0.8619(2) 0.0387(11) Uani 1 1 d . . . . .
H24 H 0.2204 0.8615 0.8634 0.046 Uiso 1 1 calc R U . . .
C35A C 0.11213(16) 0.6026(2) 0.4011(2) 0.0340(10) Uani 1 1 d . . . . .
H35A H 0.1428 0.6240 0.4250 0.041 Uiso 1 1 calc R U . . .
H35B H 0.0865 0.6357 0.3941 0.041 Uiso 1 1 calc R U . . .
O8W O 0.20287(14) 0.43989(17) 0.9841(2) 0.0418(8) Uani 1 1 d G . . . .
H8WA H 0.2001 0.4579 1.0209 0.063 Uiso 1 1 d DG U . . .
H8WB H 0.2144 0.4713 0.9651 0.063 Uiso 1 1 d DG U . . .
C55 C 0.06366(17) 0.5338(3) 0.9765(3) 0.0449(13) Uani 1 1 d . . . . .
H55D H 0.0611 0.4870 0.9628 0.067 Uiso 1 1 calc R U . . .
H55E H 0.0401 0.5438 0.9992 0.067 Uiso 1 1 calc R U . . .
H55F H 0.0955 0.5425 1.0080 0.067 Uiso 1 1 calc R U . . .
C20 C 0.31759(16) 0.6856(2) 1.2837(2) 0.0314(9) Uani 1 1 d . . . . .
H20 H 0.3288 0.6565 1.3216 0.038 Uiso 1 1 calc R U . . .
C29 C 0.30092(15) 0.4904(2) 0.8968(2) 0.0262(8) Uani 1 1 d . . . . .
C7A C 0.00118(15) 0.2220(2) 0.6215(2) 0.0301(9) Uani 1 1 d . . . . .
H7A H -0.0019 0.2662 0.6047 0.036 Uiso 1 1 calc R U . . .
C1 C 0.58462(15) 0.8215(2) 0.7421(2) 0.0317(9) Uani 1 1 d . . . . .
H1 H 0.6027 0.8293 0.7124 0.038 Uiso 1 1 calc R U . . .
F11A F 0.4472(2) 0.2469(3) 0.5071(3) 0.0565(13) Uani 0.688(4) 1 d D U P B 1
C32 C 0.34899(14) 0.5159(2) 1.0189(2) 0.0265(8) Uani 1 1 d . . . . .
C34A C 0.10348(15) 0.5416(2) 0.4408(2) 0.0312(9) Uani 1 1 d . . . . .
H34A H 0.0930 0.5520 0.4811 0.037 Uiso 1 1 calc R U . . .
C51 C 0.05485(15) 0.5776(3) 0.9137(2) 0.0380(11) Uani 1 1 d . . . . .
C22 C 0.22728(15) 0.8123(2) 0.9877(2) 0.0290(9) Uani 1 1 d . . . . .
H22C H 0.2344 0.8600 0.9847 0.035 Uiso 1 1 calc R U . . .
H22D H 0.1964 0.8089 0.9960 0.035 Uiso 1 1 calc R U . . .
C23A C 0.27916(15) 0.2376(2) 0.5696(2) 0.0304(9) Uani 1 1 d . . . . .
C30 C 0.31595(16) 0.5347(2) 0.8457(2) 0.0329(9) Uani 1 1 d . . . . .
C14A C 0.08857(18) 0.1549(3) 0.5436(3) 0.0389(11) Uani 1 1 d . . . . .
H14A H 0.0831 0.1094 0.5508 0.047 Uiso 1 1 calc R U . . .
C34 C 0.40595(15) 0.5265(2) 1.1295(2) 0.0302(9) Uani 1 1 d . . . . .
C56A C 0.3020(2) 0.4954(3) 0.3716(2) 0.0389(11) Uani 1 1 d . U . . .
C47 C 0.13507(15) 0.6068(2) 0.9427(2) 0.0293(9) Uani 1 1 d . . . . .
C6 C 0.58850(17) 0.7620(3) 0.7760(2) 0.0352(10) Uani 1 1 d . . . . .
H6 H 0.6095 0.7288 0.7699 0.042 Uiso 1 1 calc R U . . .
F12 F 0.0934(2) 0.8383(3) 1.1555(4) 0.141(3) Uani 1 1 d . . . . .
C8A C 0.03129(16) 0.1832(2) 0.6036(2) 0.0328(9) Uani 1 1 d . . . . .
H8A H 0.0322 0.1378 0.6163 0.039 Uiso 1 1 calc R U . . .
C21 C 0.30402(15) 0.6616(2) 1.2174(2) 0.0280(9) Uani 1 1 d . . . . .
H21 H 0.3067 0.6153 1.2106 0.034 Uiso 1 1 calc R U . . .
C18A C 0.19734(16) 0.3487(3) 0.2710(2) 0.0339(10) Uani 1 1 d . . . . .
H18A H 0.1970 0.3955 0.2762 0.041 Uiso 1 1 calc R U . . .
F13 F 0.02711(19) 0.7995(4) 1.0883(4) 0.126(2) Uani 1 1 d . . . . .
C18 C 0.29795(16) 0.7942(2) 1.2368(2) 0.0304(9) Uani 1 1 d . . . . .
H18 H 0.2960 0.8408 1.2424 0.036 Uiso 1 1 calc R U . . .
F13A F 0.4743(2) 0.2229(3) 0.3936(4) 0.0777(18) Uani 0.688(4) 1 d D U P B 1
F14 F 0.05534(19) 0.7623(3) 1.1845(3) 0.110(2) Uani 1 1 d . . . . .
C10A C 0.07204(15) 0.2700(2) 0.5540(2) 0.0320(9) Uani 1 1 d . . . . .
H10A H 0.0551 0.3041 0.5680 0.038 Uiso 1 1 calc R U . . .
C46 C 0.11292(14) 0.6576(2) 0.9713(2) 0.0338(10) Uani 1 1 d . . . . .
C14 C 0.43478(15) 0.7395(2) 0.9473(2) 0.0301(9) Uani 1 1 d . . . . .
H14 H 0.4525 0.7048 0.9358 0.036 Uiso 1 1 calc R U . . .
C37A C 0.10128(15) 0.4968(2) 0.3391(2) 0.0319(9) Uani 1 1 d . . . . .
C5A C -0.02296(15) 0.1440(3) 0.6998(2) 0.0373(9) Uani 1 1 d . . . . .
H5A H -0.0011 0.1118 0.6944 0.045 Uiso 1 1 calc R U . . .
C26A C 0.29204(17) 0.3033(3) 0.6892(2) 0.0374(11) Uani 1 1 d . . . . .
H26A H 0.2979 0.3276 0.7304 0.045 Uiso 1 1 calc R U . . .
C33A C 0.14855(14) 0.4994(2) 0.4563(2) 0.0273(8) Uani 1 1 d . . . . .
C12A C 0.13019(14) 0.2375(2) 0.5006(2) 0.0276(9) Uani 1 1 d . . . . .
C10 C 0.41730(16) 0.8551(2) 0.9521(2) 0.0305(9) Uani 1 1 d . . . . .
H10 H 0.4229 0.9002 0.9436 0.037 Uiso 1 1 calc R U . . .
F17 F 0.1923(2) 0.5085(2) 1.2366(2) 0.0644(16) Uani 0.870(9) 1 d D U P A 1
C7 C 0.50225(14) 0.7821(2) 0.8733(2) 0.0289(9) Uani 1 1 d . . . . .
H7 H 0.5029 0.7373 0.8879 0.035 Uiso 1 1 calc R U . . .
C56 C 0.20226(18) 0.5208(2) 1.1277(2) 0.0346(10) Uani 1 1 d . . . . .
C42A C 0.3631(3) 0.3362(5) 0.4517(4) 0.032(2) Uani 0.688(4) 1 d D U P B 1
C25 C 0.20880(18) 0.7810(3) 0.8002(2) 0.0445(13) Uani 1 1 d . . . . .
H25 H 0.2039 0.8047 0.7588 0.053 Uiso 1 1 calc R U . . .
C33 C 0.35629(14) 0.5453(2) 1.0854(2) 0.0249(8) Uani 1 1 d . . . . .
C52 C 0.09666(16) 0.5761(3) 0.8836(2) 0.0398(12) Uani 1 1 d . . . . .
C30A C 0.16321(15) 0.4739(2) 0.6231(2) 0.0298(9) Uani 1 1 d . . . . .
C22A C 0.27705(16) 0.2044(2) 0.5038(2) 0.0322(10) Uani 1 1 d . . . . .
H22A H 0.3076 0.2107 0.4950 0.039 Uiso 1 1 calc R U . . .
H22B H 0.2721 0.1561 0.5076 0.039 Uiso 1 1 calc R U . . .
C57A C 0.3245(2) 0.4779(3) 0.3157(3) 0.0492(13) Uani 1 1 d D U . . .
C8 C 0.47502(15) 0.8235(2) 0.8941(2) 0.0314(9) Uani 1 1 d . . . . .
H8 H 0.4763 0.8692 0.8831 0.038 Uiso 1 1 calc R U . . .
C15A C 0.16774(15) 0.2596(2) 0.4721(2) 0.0282(9) Uani 1 1 d . . . . .
C50 C 0.06057(15) 0.6529(3) 0.9297(3) 0.0435(12) Uani 1 1 d . . . . .
H50 H 0.0383 0.6715 0.9526 0.052 Uiso 1 1 calc R U . . .
C36 C 0.39522(14) 0.4782(2) 1.0262(2) 0.0330(10) Uani 1 1 d . . . . .
H36 H 0.3928 0.4420 0.9921 0.040 Uiso 1 1 calc R U . . .
C3A C -0.06053(15) 0.2499(2) 0.6734(2) 0.0312(9) Uani 1 1 d . . . . .
H3A H -0.0646 0.2911 0.6499 0.037 Uiso 1 1 calc R U . . .
C36A C 0.11229(16) 0.5717(2) 0.3322(2) 0.0343(9) Uani 1 1 d . . . . .
H36A H 0.1435 0.5773 0.3255 0.041 Uiso 1 1 calc R U . . .
H36B H 0.0877 0.5924 0.2934 0.041 Uiso 1 1 calc R U . . .
C43 C 0.11138(16) 0.7555(2) 1.0466(3) 0.0405(11) Uani 1 1 d . . . . .
C3 C 0.52810(17) 0.8580(2) 0.7952(3) 0.0389(11) Uani 1 1 d . . . . .
H3 H 0.5075 0.8916 0.8015 0.047 Uiso 1 1 calc R U . . .
C54 C 0.00721(17) 0.5583(3) 0.8624(3) 0.0513(14) Uani 1 1 d . . . . .
H54D H 0.0069 0.5104 0.8535 0.077 Uiso 1 1 calc R U . . .
H54E H 0.0025 0.5827 0.8197 0.077 Uiso 1 1 calc R U . . .
H54F H -0.0183 0.5693 0.8811 0.077 Uiso 1 1 calc R U . . .
F12A F 0.4102(3) 0.1729(4) 0.3460(4) 0.080(2) Uani 0.688(4) 1 d D U P B 1
C32A C 0.14654(15) 0.4711(2) 0.3912(2) 0.0293(9) Uani 1 1 d . . . . .
C20A C 0.17858(17) 0.2546(3) 0.1986(2) 0.0393(11) Uani 1 1 d . . . . .
H20A H 0.1659 0.2352 0.1546 0.047 Uiso 1 1 calc R U . . .
C44 C 0.09378(19) 0.7345(3) 1.1053(3) 0.0492(14) Uani 1 1 d . . . . .
C38 C 0.43827(16) 0.5673(3) 1.0973(3) 0.0373(10) Uani 1 1 d . . . . .
H38D H 0.4277 0.6141 1.0901 0.045 Uiso 1 1 calc R U . . .
H38E H 0.4717 0.5661 1.1271 0.045 Uiso 1 1 calc R U . . .
C46A C 0.3877(3) 0.3799(5) 0.5022(4) 0.0277(17) Uani 0.658(8) 1 d D U P B 1
C13 C 0.40130(15) 0.7243(2) 0.9784(2) 0.0277(9) Uani 1 1 d . . . . .
H13 H 0.3963 0.6792 0.9878 0.033 Uiso 1 1 calc R U . . .
C2 C 0.55442(16) 0.8694(3) 0.7513(3) 0.0388(10) Uani 1 1 d . . . . .
H2 H 0.5515 0.9105 0.7276 0.047 Uiso 1 1 calc R U . . .
C21A C 0.19657(17) 0.2150(3) 0.2559(2) 0.0365(11) Uani 1 1 d . . . . .
H21A H 0.1960 0.1680 0.2518 0.044 Uiso 1 1 calc R U . . .
C29A C 0.18620(14) 0.5191(2) 0.5820(2) 0.0261(8) Uani 1 1 d . . . . .
C42 C 0.13794(15) 0.7000(2) 1.0216(2) 0.0325(9) Uani 1 1 d . . . . .
C13A C 0.12117(18) 0.1711(3) 0.5112(3) 0.0401(11) Uani 1 1 d . . . . .
H13A H 0.1375 0.1370 0.4961 0.048 Uiso 1 1 calc R U . . .
C9A C 0.06341(15) 0.2036(2) 0.5660(2) 0.0307(9) Uani 1 1 d . . . . .
C31A C 0.15532(17) 0.5038(3) 0.6874(2) 0.0376(10) Uani 1 1 d . . . . .
C40A C 0.05745(18) 0.4315(3) 0.4080(3) 0.0405(11) Uani 1 1 d . . . . .
H40A H 0.0869 0.4059 0.4248 0.061 Uiso 1 1 calc R U . . .
H40B H 0.0352 0.4078 0.3697 0.061 Uiso 1 1 calc R U . . .
H40C H 0.0435 0.4368 0.4447 0.061 Uiso 1 1 calc R U . . .
C5 C 0.56192(16) 0.7503(2) 0.8192(2) 0.0330(9) Uani 1 1 d . . . . .
H5 H 0.5645 0.7087 0.8419 0.040 Uiso 1 1 calc R U . . .
C41 C 0.41569(17) 0.5367(3) 1.2049(2) 0.0381(11) Uani 1 1 d . . . . .
H41D H 0.4104 0.5834 1.2138 0.057 Uiso 1 1 calc R U . . .
H41E H 0.4486 0.5247 1.2294 0.057 Uiso 1 1 calc R U . . .
H41F H 0.3944 0.5085 1.2208 0.057 Uiso 1 1 calc R U . . .
C35 C 0.40946(15) 0.4553(2) 1.1014(2) 0.0358(10) Uani 1 1 d . . . . .
C6A C -0.04938(16) 0.1308(3) 0.7426(3) 0.0409(11) Uani 1 1 d . . . . .
H6A H -0.0452 0.0899 0.7668 0.049 Uiso 1 1 calc R U . . .
C24A C 0.28759(17) 0.2012(3) 0.6300(2) 0.0372(11) Uani 1 1 d . . . . .
H24A H 0.2889 0.1541 0.6294 0.045 Uiso 1 1 calc R U . . .
C47A C 0.3640(3) 0.4174(5) 0.5403(5) 0.027(2) Uani 0.658(8) 1 d D U P B 1
C53 C 0.10965(19) 0.5112(4) 0.8578(3) 0.0578(17) Uani 1 1 d . . . . .
H53A H 0.1146 0.4773 0.8934 0.087 Uiso 1 1 calc R U . . .
H53B H 0.1388 0.5169 0.8459 0.087 Uiso 1 1 calc R U . . .
H53C H 0.0840 0.4972 0.8172 0.087 Uiso 1 1 calc R U . . .
C25A C 0.29404(18) 0.2349(3) 0.6902(2) 0.0416(12) Uani 1 1 d . . . . .
H25A H 0.2998 0.2113 0.7318 0.050 Uiso 1 1 calc R U . . .
C40 C 0.37495(18) 0.4065(3) 1.1159(3) 0.0424(11) Uani 1 1 d . . . . .
H40D H 0.3426 0.4237 1.0971 0.064 Uiso 1 1 calc R U . . .
H40E H 0.3827 0.4006 1.1652 0.064 Uiso 1 1 calc R U . . .
H40F H 0.3773 0.3637 1.0946 0.064 Uiso 1 1 calc R U . . .
C39A C 0.06810(15) 0.4999(2) 0.3841(2) 0.0326(9) Uani 1 1 d . . . . .
C31 C 0.3221(2) 0.4999(3) 0.7836(3) 0.0475(13) Uani 1 1 d . . . . .
C19 C 0.31434(17) 0.7533(3) 1.2929(2) 0.0343(10) Uani 1 1 d . . . . .
H19 H 0.3233 0.7715 1.3376 0.041 Uiso 1 1 calc R U . . .
C48 C 0.08292(19) 0.6325(4) 0.8299(2) 0.0600(17) Uani 1 1 d . . . . .
H48A H 0.1115 0.6527 0.8234 0.072 Uiso 1 1 calc R U . . .
H48B H 0.0623 0.6154 0.7856 0.072 Uiso 1 1 calc R U . . .
C43A C 0.3922(2) 0.2991(3) 0.4129(3) 0.0262(12) Uani 0.688(4) 1 d D U P B 1
C17A C 0.21539(16) 0.2448(2) 0.3193(2) 0.0299(9) Uani 1 1 d . . . . .
C41A C 0.02078(16) 0.5357(3) 0.3499(3) 0.0424(11) Uani 1 1 d . . . . .
H41A H 0.0043 0.5428 0.3835 0.064 Uiso 1 1 calc R U . . .
H41B H 0.0010 0.5084 0.3124 0.064 Uiso 1 1 calc R U . . .
H41C H 0.0269 0.5787 0.3321 0.064 Uiso 1 1 calc R U . . .
F14A F 0.4565(2) 0.1364(3) 0.4410(4) 0.0779(18) Uani 0.688(4) 1 d D U P B 1
C44A C 0.4143(3) 0.2339(4) 0.4463(5) 0.0346(15) Uani 0.688(4) 1 d D U P B 1
C38A C 0.08620(18) 0.4577(3) 0.2733(2) 0.0401(11) Uani 1 1 d . . . . .
H38A H 0.0574 0.4774 0.2419 0.060 Uiso 1 1 calc R U . . .
H38B H 0.0799 0.4115 0.2828 0.060 Uiso 1 1 calc R U . . .
H38C H 0.1115 0.4587 0.2524 0.060 Uiso 1 1 calc R U . . .
C28A C 0.18586(14) 0.4886(2) 0.5141(2) 0.0251(8) Uani 1 1 d . . . . .
C26 C 0.20681(17) 0.7124(3) 0.8005(2) 0.0414(12) Uani 1 1 d . . . . .
H26 H 0.1997 0.6881 0.7591 0.050 Uiso 1 1 calc R U . . .
C37 C 0.43265(16) 0.5324(3) 1.0286(3) 0.0408(11) Uani 1 1 d . . . . .
H37A H 0.4629 0.5126 1.0279 0.049 Uiso 1 1 calc R U . . .
H37B H 0.4212 0.5638 0.9899 0.049 Uiso 1 1 calc R U . . .
C1A C -0.08172(17) 0.1766(3) 0.7505(2) 0.0399(11) Uani 1 1 d . . . . .
H1A H -0.1002 0.1671 0.7794 0.048 Uiso 1 1 calc R U . . .
C4A C -0.02794(14) 0.2041(2) 0.6643(2) 0.0277(9) Uani 1 1 d . . . . .
C19A C 0.17937(17) 0.3228(3) 0.2064(2) 0.0379(11) Uani 1 1 d . . . . .
H19A H 0.1677 0.3511 0.1680 0.045 Uiso 1 1 calc R U . . .
C39 C 0.45935(17) 0.4250(3) 1.1277(3) 0.0490(13) Uani 1 1 d . . . . .
H39A H 0.4615 0.3873 1.0988 0.074 Uiso 1 1 calc R U . . .
H39B H 0.4656 0.4097 1.1747 0.074 Uiso 1 1 calc R U . . .
H39C H 0.4828 0.4586 1.1262 0.074 Uiso 1 1 calc R U . . .
C16A C 0.24098(17) 0.2041(2) 0.3806(2) 0.0334(10) Uani 1 1 d . . . . .
H16A H 0.2276 0.1586 0.3746 0.040 Uiso 1 1 calc R U . . .
H16B H 0.2747 0.2007 0.3834 0.040 Uiso 1 1 calc R U . . .
C57 C 0.18373(19) 0.5479(3) 1.1839(3) 0.0397(11) Uani 1 1 d D U . . .
F15A F 0.3420(4) 0.4220(4) 0.3183(4) 0.066(3) Uani 0.579(10) 1 d D U P C 1
C27 C 0.21528(15) 0.6795(3) 0.8622(2) 0.0329(10) Uani 1 1 d . . . . .
H27 H 0.2152 0.6324 0.8623 0.039 Uiso 1 1 calc R U . . .
C48A C 0.4008(3) 0.4568(5) 0.5949(5) 0.0333(19) Uani 0.658(8) 1 d D U P B 1
C49 C 0.0562(2) 0.6838(4) 0.8596(3) 0.0642(18) Uani 1 1 d . . . . .
H49C H 0.0226 0.6878 0.8309 0.077 Uiso 1 1 calc R U . . .
H49D H 0.0714 0.7281 0.8645 0.077 Uiso 1 1 calc R U . . .
C52A C 0.3838(7) 0.4813(9) 0.6520(7) 0.040(4) Uani 0.658(8) 1 d D U P B 1
H52A H 0.3578 0.5129 0.6339 0.061 Uiso 0.658(8) 1 calc R U P B 1
H52B H 0.4099 0.5033 0.6866 0.061 Uiso 0.658(8) 1 calc R U P B 1
H52C H 0.3725 0.4436 0.6727 0.061 Uiso 0.658(8) 1 calc R U P B 1
C45A C 0.4394(3) 0.1906(4) 0.4061(4) 0.0534(19) Uani 0.688(4) 1 d D U P B 1
C51A C 0.4395(2) 0.4003(5) 0.5344(4) 0.0336(16) Uani 0.658(8) 1 d D U P B 1
H51A H 0.4631 0.3696 0.5250 0.040 Uiso 0.658(8) 1 calc R U P B 1
F16A F 0.3603(3) 0.5230(4) 0.3178(5) 0.083(3) Uani 0.579(10) 1 d D U P C 1
C45 C 0.0671(2) 0.7870(4) 1.1325(4) 0.074(2) Uani 1 1 d . . . . .
C2A C -0.08708(17) 0.2360(3) 0.7162(3) 0.0376(10) Uani 1 1 d . . . . .
H2A H -0.1091 0.2679 0.7218 0.045 Uiso 1 1 calc R U . . .
C54A C 0.4355(4) 0.3427(6) 0.6422(5) 0.050(2) Uani 0.658(8) 1 d D U P B 1
H54A H 0.4368 0.3506 0.6896 0.074 Uiso 0.658(8) 1 calc R U P B 1
H54B H 0.4601 0.3107 0.6412 0.074 Uiso 0.658(8) 1 calc R U P B 1
H54C H 0.4043 0.3249 0.6165 0.074 Uiso 0.658(8) 1 calc R U P B 1
C55A C 0.4911(3) 0.4377(7) 0.6550(5) 0.057(3) Uani 0.658(8) 1 d D U P B 1
H55A H 0.4973 0.4790 0.6341 0.086 Uiso 0.658(8) 1 calc R U P B 1
H55B H 0.5168 0.4061 0.6585 0.086 Uiso 0.658(8) 1 calc R U P B 1
H55C H 0.4894 0.4472 0.7007 0.086 Uiso 0.658(8) 1 calc R U P B 1
C53A C 0.4436(2) 0.4075(5) 0.6104(4) 0.0370(17) Uani 0.658(8) 1 d D U P B 1
C49A C 0.4154(3) 0.5118(5) 0.5538(4) 0.0379(17) Uani 0.658(8) 1 d D U P B 1
H49A H 0.4357 0.5453 0.5845 0.046 Uiso 0.658(8) 1 calc R U P B 1
H49B H 0.3872 0.5344 0.5229 0.046 Uiso 0.658(8) 1 calc R U P B 1
C50A C 0.4429(3) 0.4747(5) 0.5129(4) 0.0411(18) Uani 0.658(8) 1 d D U P B 1
H50A H 0.4762 0.4897 0.5259 0.049 Uiso 0.658(8) 1 calc R U P B 1
H50B H 0.4279 0.4808 0.4632 0.049 Uiso 0.658(8) 1 calc R U P B 1
F35 F 0.4188(4) 0.2239(6) 0.4846(7) 0.043(2) Uani 0.312(4) 1 d D U P B 2
F36 F 0.3540(3) 0.2092(5) 0.3984(5) 0.043(2) Uani 0.312(4) 1 d D U P B 2
F37 F 0.4487(4) 0.3159(6) 0.4163(6) 0.046(3) Uani 0.312(4) 1 d D U P B 2
F38 F 0.3810(4) 0.3139(5) 0.3322(5) 0.048(2) Uani 0.312(4) 1 d D U P B 2
F39 F 0.3985(4) 0.1877(7) 0.3071(7) 0.053(3) Uani 0.312(4) 1 d D U P B 2
F40 F 0.4596(5) 0.1819(7) 0.3918(7) 0.069(3) Uani 0.312(4) 1 d D U P B 2
C115 C 0.3863(5) 0.2578(7) 0.4324(7) 0.034(2) Uani 0.312(4) 1 d D U P B 2
F41 F 0.4553(4) 0.2510(6) 0.3089(6) 0.071(4) Uani 0.312(4) 1 d D U P B 2
C116 C 0.4118(5) 0.2786(7) 0.3811(7) 0.035(2) Uani 0.312(4) 1 d D U P B 2
C117 C 0.4327(4) 0.2239(6) 0.3476(6) 0.048(3) Uani 0.312(4) 1 d D U P B 2
C118 C 0.3653(6) 0.3177(9) 0.4619(10) 0.032(4) Uani 0.312(4) 1 d D U P B 2
F42 F 0.3134(7) 0.5140(8) 0.2672(8) 0.084(5) Uani 0.421(10) 1 d D U P C 2
F43 F 0.3027(5) 0.4151(5) 0.2843(5) 0.074(3) Uani 0.421(10) 1 d D U P C 2
F44 F 0.3672(4) 0.4613(9) 0.3393(6) 0.085(4) Uani 0.421(10) 1 d D U P C 2
F45 F 0.2180(11) 0.5640(19) 1.2389(13) 0.072(7) Uani 0.130(9) 1 d D U P A 2
F46 F 0.1636(12) 0.4951(13) 1.2061(18) 0.055(6) Uani 0.130(9) 1 d D U P A 2
F47 F 0.1504(14) 0.591(2) 1.162(2) 0.074(7) Uani 0.130(9) 1 d D U P A 2
C119 C 0.4524(5) 0.4296(9) 0.5274(8) 0.036(3) Uani 0.342(8) 1 d D U P B 2
H11B H 0.4870 0.4366 0.5444 0.044 Uiso 0.342(8) 1 calc R U P B 2
H11C H 0.4411 0.4346 0.4772 0.044 Uiso 0.342(8) 1 calc R U P B 2
C120 C 0.4266(5) 0.4780(9) 0.5614(8) 0.041(3) Uani 0.342(8) 1 d D U P B 2
H12A H 0.4495 0.5088 0.5924 0.049 Uiso 0.342(8) 1 calc R U P B 2
H12B H 0.4029 0.5044 0.5266 0.049 Uiso 0.342(8) 1 calc R U P B 2
C121 C 0.4375(5) 0.3735(11) 0.6220(7) 0.036(3) Uani 0.342(8) 1 d D U P B 2
C122 C 0.4860(5) 0.3927(12) 0.6717(8) 0.053(4) Uani 0.342(8) 1 d D U P B 2
H12C H 0.4822 0.4079 0.7147 0.080 Uiso 0.342(8) 1 calc R U P B 2
H12D H 0.4997 0.4285 0.6518 0.080 Uiso 0.342(8) 1 calc R U P B 2
H12E H 0.5070 0.3540 0.6802 0.080 Uiso 0.342(8) 1 calc R U P B 2
C123 C 0.4177(7) 0.3137(12) 0.6507(9) 0.055(5) Uani 0.342(8) 1 d D U P B 2
H12F H 0.4418 0.2788 0.6639 0.083 Uiso 0.342(8) 1 calc R U P B 2
H12G H 0.3896 0.2965 0.6158 0.083 Uiso 0.342(8) 1 calc R U P B 2
H12H H 0.4092 0.3277 0.6907 0.083 Uiso 0.342(8) 1 calc R U P B 2
C124 C 0.3890(13) 0.4649(17) 0.6596(14) 0.041(6) Uani 0.342(8) 1 d D U P B 2
H12I H 0.4176 0.4781 0.6961 0.062 Uiso 0.342(8) 1 calc R U P B 2
H12J H 0.3714 0.4321 0.6771 0.062 Uiso 0.342(8) 1 calc R U P B 2
H12K H 0.3690 0.5041 0.6432 0.062 Uiso 0.342(8) 1 calc R U P B 2
C125 C 0.4026(6) 0.4348(9) 0.6014(9) 0.035(3) Uani 0.342(8) 1 d D U P B 2
C126 C 0.4386(4) 0.3604(9) 0.5494(6) 0.034(2) Uani 0.342(8) 1 d D U P B 2
H126 H 0.4576 0.3214 0.5430 0.041 Uiso 0.342(8) 1 calc R U P B 2
C127 C 0.3854(5) 0.3573(9) 0.5144(6) 0.030(3) Uani 0.342(8) 1 d D U P B 2
C128 C 0.3627(5) 0.4030(11) 0.5466(11) 0.032(4) Uani 0.342(8) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O3 2.549(3) . ?
La1 O6 2.428(3) . ?
La1 O2 2.436(3) . ?
La1 N2 2.853(4) . ?
La1 O5 2.533(3) . ?
La1 O1 2.535(3) . ?
La1 O4 2.479(3) . ?
La1 N3 2.718(4) . ?
La1 N1 2.697(3) . ?
La2 N3A 2.719(4) . ?
La2 O1A 2.538(3) . ?
La2 O5A 2.499(3) . ?
La2 O4A 2.485(3) . ?
La2 O2A 2.459(3) . ?
La2 O3A 2.529(3) . ?
La2 O6A 2.442(3) . ?
La2 N2A 2.839(4) . ?
La2 N1A 2.681(4) . ?
F1A C29A 1.357(5) . ?
F2A C29A 1.355(5) . ?
F2 C29 1.354(5) . ?
N3A C27A 1.340(6) . ?
N3A C23A 1.345(7) . ?
F1 C29 1.354(5) . ?
O1A C15A 1.244(6) . ?
O3 C33 1.250(5) . ?
F4A C30A 1.342(5) . ?
F3A C30A 1.355(5) . ?
O6 C56 1.256(6) . ?
F3 C30 1.350(6) . ?
O2 C28 1.288(5) . ?
O8AW H8AA 0.8700 . ?
O8AW H8AB 0.8683 . ?
O5A C47A 1.255(9) . ?
O5A C128 1.255(15) . ?
O4A C42A 1.292(9) . ?
O4A C118 1.305(16) . ?
F11 C44 1.333(7) . ?
F16 C57 1.331(7) . ?
F8 C43 1.346(6) . ?
F9 C43 1.367(6) . ?
F6A C31A 1.327(6) . ?
O2A C28A 1.284(5) . ?
N4 H4 0.8800 . ?
N4 N2 1.431(5) . ?
N4 C15 1.345(5) . ?
N2 C16 1.473(5) . ?
N2 C22 1.490(5) . ?
F5A C31A 1.301(6) . ?
O5 C47 1.247(5) . ?
F8A C43A 1.348(7) . ?
O3A C32A 1.238(5) . ?
F7 C31 1.324(6) . ?
O1 C15 1.238(5) . ?
F4 C30 1.329(6) . ?
F7A C31A 1.313(6) . ?
O6A C56A 1.237(6) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.509(6) . ?
O4 C42 1.275(5) . ?
F15 C57 1.344(7) . ?
N2A N4A 1.428(5) . ?
N2A C22A 1.487(6) . ?
N2A C16A 1.488(5) . ?
C23 N3 1.353(6) . ?
C23 C24 1.380(6) . ?
C23 C22 1.511(6) . ?
F9A C43A 1.374(8) . ?
C4 C7 1.477(6) . ?
C4 C3 1.383(7) . ?
C4 C5 1.385(6) . ?
C12 C11 1.399(6) . ?
C12 C15 1.492(5) . ?
C12 C13 1.400(6) . ?
C17 N1 1.336(6) . ?
C17 C18 1.392(6) . ?
N1A C18A 1.346(6) . ?
N1A C17A 1.349(6) . ?
O7A C56A 1.214(7) . ?
N3 C27 1.340(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.386(6) . ?
C28 C29 1.534(5) . ?
C28 C32 1.363(6) . ?
N4A H4A 0.8800 . ?
N4A C15A 1.345(6) . ?
N1 C21 1.342(5) . ?
C11A H11A 0.9500 . ?
C11A C10A 1.385(6) . ?
C11A C12A 1.399(6) . ?
F5 C31 1.330(8) . ?
F10A C44A 1.331(9) . ?
F10 C44 1.334(7) . ?
F17A C57A 1.332(11) . ?
C27A H27A 0.9500 . ?
C27A C26A 1.374(6) . ?
F6 C31 1.325(6) . ?
O7 C56 1.225(6) . ?
C9 C14 1.400(7) . ?
C9 C10 1.396(6) . ?
C9 C8 1.466(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(8) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35A C34A 1.543(7) . ?
C35A C36A 1.555(6) . ?
O8W H8WA 0.8695 . ?
O8W H8WB 0.8698 . ?
C55 H55D 0.9800 . ?
C55 H55E 0.9800 . ?
C55 H55F 0.9800 . ?
C55 C51 1.522(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(6) . ?
C20 C19 1.383(7) . ?
C29 C30 1.552(6) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.326(6) . ?
C7A C4A 1.467(6) . ?
C1 H1 0.9500 . ?
C1 C6 1.373(7) . ?
C1 C2 1.373(7) . ?
F11A C44A 1.353(10) . ?
C32 C33 1.449(6) . ?
C32 C36 1.537(5) . ?
C34A H34A 1.0000 . ?
C34A C33A 1.535(6) . ?
C34A C39A 1.552(6) . ?
C51 C52 1.558(6) . ?
C51 C50 1.550(8) . ?
C51 C54 1.529(6) . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C23A C22A 1.499(6) . ?
C23A C24A 1.399(6) . ?
C30 C31 1.522(6) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.381(7) . ?
C14A C9A 1.398(6) . ?
C34 C33 1.519(5) . ?
C34 C38 1.564(7) . ?
C34 C41 1.507(6) . ?
C34 C35 1.563(6) . ?
C56A C57A 1.547(7) . ?
C47 C46 1.442(6) . ?
C47 C52 1.516(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(6) . ?
F12 C45 1.293(9) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.468(6) . ?
C21 H21 0.9500 . ?
C18A H18A 0.9500 . ?
C18A C19A 1.374(7) . ?
F13 C45 1.275(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(7) . ?
F13A C45A 1.319(7) . ?
F14 C45 1.329(11) . ?
C10A H10A 0.9500 . ?
C10A C9A 1.399(7) . ?
C46 C50 1.527(6) . ?
C46 C42 1.368(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.380(6) . ?
C37A C36A 1.559(6) . ?
C37A C32A 1.525(6) . ?
C37A C39A 1.558(7) . ?
C37A C38A 1.512(6) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.384(7) . ?
C5A C4A 1.397(7) . ?
C26A H26A 0.9500 . ?
C26A C25A 1.378(8) . ?
C33A C32A 1.444(6) . ?
C33A C28A 1.368(6) . ?
C12A C15A 1.488(6) . ?
C12A C13A 1.393(7) . ?
C10 H10 0.9500 . ?
F17 C57 1.306(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.326(6) . ?
C56 C57 1.536(7) . ?
C42A C46A 1.385(10) . ?
C42A C43A 1.548(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(9) . ?
C52 C53 1.508(8) . ?
C52 C48 1.549(9) . ?
C30A C29A 1.546(6) . ?
C30A C31A 1.543(6) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C57A F15A 1.233(8) . ?
C57A F16A 1.388(9) . ?
C57A F42 1.197(14) . ?
C57A F43 1.474(12) . ?
C57A F44 1.254(12) . ?
C8 H8 0.9500 . ?
C50 H50 1.0000 . ?
C50 C49 1.545(8) . ?
C36 H36 1.0000 . ?
C36 C35 1.545(7) . ?
C36 C37 1.550(7) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.394(6) . ?
C3A C2A 1.389(6) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C43 C44 1.526(8) . ?
C43 C42 1.549(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.393(6) . ?
C54 H54D 0.9800 . ?
C54 H54E 0.9800 . ?
C54 H54F 0.9800 . ?
F12A C45A 1.319(8) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.388(8) . ?
C20A C19A 1.380(8) . ?
C44 C45 1.531(8) . ?
C38 H38D 0.9900 . ?
C38 H38E 0.9900 . ?
C38 C37 1.545(7) . ?
C46A C47A 1.428(10) . ?
C46A C51A 1.529(10) . ?
C13 H13 0.9500 . ?
C2 H2 0.9500 . ?
C21A H21A 0.9500 . ?
C21A C17A 1.388(7) . ?
C29A C28A 1.528(5) . ?
C13A H13A 0.9500 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C40A C39A 1.530(7) . ?
C5 H5 0.9500 . ?
C41 H41D 0.9800 . ?
C41 H41E 0.9800 . ?
C41 H41F 0.9800 . ?
C35 C40 1.519(7) . ?
C35 C39 1.537(6) . ?
C6A H6A 0.9500 . ?
C6A C1A 1.379(8) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.377(8) . ?
C47A C48A 1.524(10) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C25A H25A 0.9500 . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40F 0.9800 . ?
C39A C41A 1.541(6) . ?
C19 H19 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.544(10) . ?
C43A C44A 1.531(10) . ?
C17A C16A 1.498(6) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
F14A C45A 1.318(8) . ?
C44A C45A 1.550(10) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.386(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C1A H1A 0.9500 . ?
C1A C2A 1.374(8) . ?
C19A H19A 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C57 F45 1.30(2) . ?
C57 F46 1.37(2) . ?
C57 F47 1.29(2) . ?
C27 H27 0.9500 . ?
C48A C52A 1.507(12) . ?
C48A C53A 1.566(11) . ?
C48A C49A 1.541(12) . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C51A H51A 1.0000 . ?
C51A C53A 1.543(10) . ?
C51A C50A 1.574(13) . ?
C2A H2A 0.9500 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C54A C53A 1.515(14) . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C55A C53A 1.548(10) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C49A C50A 1.544(11) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
F35 C115 1.380(16) . ?
F36 C115 1.398(15) . ?
F37 C116 1.339(16) . ?
F38 C116 1.336(16) . ?
F39 C117 1.314(11) . ?
F40 C117 1.315(11) . ?
C115 C116 1.544(16) . ?
C115 C118 1.567(17) . ?
F41 C117 1.318(10) . ?
C116 C117 1.533(16) . ?
C118 C127 1.328(18) . ?
C119 H11B 0.9900 . ?
C119 H11C 0.9900 . ?
C119 C120 1.539(19) . ?
C119 C126 1.56(2) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C125 1.525(19) . ?
C121 C122 1.534(17) . ?
C121 C123 1.54(2) . ?
C121 C125 1.58(2) . ?
C121 C126 1.535(16) . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 C125 1.512(18) . ?
C125 C128 1.501(18) . ?
C126 H126 1.0000 . ?
C126 C127 1.521(16) . ?
C127 C128 1.424(18) . ?

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 La1 N2 111.79(10) . . ?
O3 La1 N3 134.27(10) . . ?
O3 La1 N1 72.79(10) . . ?
O6 La1 O3 74.62(10) . . ?
O6 La1 O2 95.23(11) . . ?
O6 La1 N2 135.02(10) . . ?
O6 La1 O5 76.14(11) . . ?
O6 La1 O1 141.78(11) . . ?
O6 La1 O4 81.55(11) . . ?
O6 La1 N3 144.80(11) . . ?
O6 La1 N1 81.16(11) . . ?
O2 La1 O3 69.99(9) . . ?
O2 La1 N2 129.38(10) . . ?
O2 La1 O5 70.19(9) . . ?
O2 La1 O1 77.54(10) . . ?
O2 La1 O4 139.98(10) . . ?
O2 La1 N3 81.36(11) . . ?
O2 La1 N1 142.18(10) . . ?
O5 La1 O3 127.30(10) . . ?
O5 La1 N2 119.94(10) . . ?
O5 La1 O1 132.66(9) . . ?
O5 La1 N3 69.73(11) . . ?
O5 La1 N1 142.45(9) . . ?
O1 La1 O3 67.60(10) . . ?
O1 La1 N2 59.70(10) . . ?
O1 La1 N3 71.98(10) . . ?
O1 La1 N1 82.41(10) . . ?
O4 La1 O3 143.89(10) . . ?
O4 La1 N2 68.11(10) . . ?
O4 La1 O5 70.34(10) . . ?
O4 La1 O1 127.50(11) . . ?
O4 La1 N3 79.21(11) . . ?
O4 La1 N1 77.09(10) . . ?
N3 La1 N2 61.52(11) . . ?
N1 La1 N2 60.72(10) . . ?
N1 La1 N3 122.15(12) . . ?
N3A La2 N2A 61.08(11) . . ?
O1A La2 N3A 71.78(10) . . ?
O1A La2 N2A 60.11(10) . . ?
O1A La2 N1A 82.42(11) . . ?
O5A La2 N3A 68.50(11) . . ?
O5A La2 O1A 131.61(10) . . ?
O5A La2 O3A 126.85(11) . . ?
O5A La2 N2A 118.19(11) . . ?
O5A La2 N1A 143.12(10) . . ?
O4A La2 N3A 82.08(10) . . ?
O4A La2 O1A 129.34(12) . . ?
O4A La2 O5A 70.61(11) . . ?
O4A La2 O3A 139.01(10) . . ?
O4A La2 N2A 69.32(11) . . ?
O4A La2 N1A 76.17(11) . . ?
O2A La2 N3A 81.32(11) . . ?
O2A La2 O1A 75.75(11) . . ?
O2A La2 O5A 72.01(10) . . ?
O2A La2 O4A 142.46(10) . . ?
O2A La2 O3A 69.96(9) . . ?
O2A La2 N2A 128.23(10) . . ?
O2A La2 N1A 140.41(10) . . ?
O3A La2 N3A 137.19(10) . . ?
O3A La2 O1A 70.83(11) . . ?
O3A La2 N2A 114.34(11) . . ?
O3A La2 N1A 71.82(11) . . ?
O6A La2 N3A 143.48(11) . . ?
O6A La2 O1A 143.34(11) . . ?
O6A La2 O5A 76.13(11) . . ?
O6A La2 O4A 77.82(12) . . ?
O6A La2 O2A 96.54(12) . . ?
O6A La2 O3A 72.86(11) . . ?
O6A La2 N2A 134.97(11) . . ?
O6A La2 N1A 81.70(12) . . ?
N1A La2 N3A 122.49(13) . . ?
N1A La2 N2A 61.46(11) . . ?
C27A N3A La2 120.6(3) . . ?
C27A N3A C23A 117.9(4) . . ?
C23A N3A La2 121.2(3) . . ?
C15A O1A La2 127.1(3) . . ?
C33 O3 La1 132.1(3) . . ?
C56 O6 La1 157.7(3) . . ?
C28 O2 La1 138.2(3) . . ?
H8AA O8AW H8AB 104.5 . . ?
C47A O5A La2 134.7(5) . . ?
C128 O5A La2 129.4(9) . . ?
C42A O4A La2 132.1(4) . . ?
C118 O4A La2 140.5(7) . . ?
C28A O2A La2 137.1(3) . . ?
N2 N4 H4 120.8 . . ?
C15 N4 H4 120.8 . . ?
C15 N4 N2 118.3(4) . . ?
N4 N2 La1 110.9(2) . . ?
N4 N2 C16 109.4(3) . . ?
N4 N2 C22 107.1(3) . . ?
C16 N2 La1 111.3(2) . . ?
C16 N2 C22 109.4(3) . . ?
C22 N2 La1 108.6(3) . . ?
C47 O5 La1 133.3(3) . . ?
C32A O3A La2 133.2(3) . . ?
C15 O1 La1 128.2(3) . . ?
C56A O6A La2 153.6(3) . . ?
N2 C16 H16C 108.8 . . ?
N2 C16 H16D 108.8 . . ?
N2 C16 C17 113.8(3) . . ?
H16C C16 H16D 107.7 . . ?
C17 C16 H16C 108.8 . . ?
C17 C16 H16D 108.8 . . ?
C42 O4 La1 136.5(3) . . ?
N4A N2A La2 110.9(2) . . ?
N4A N2A C22A 107.4(3) . . ?
N4A N2A C16A 110.2(4) . . ?
C22A N2A La2 107.7(3) . . ?
C22A N2A C16A 109.7(3) . . ?
C16A N2A La2 110.9(3) . . ?
N3 C23 C24 122.1(5) . . ?
N3 C23 C22 115.8(4) . . ?
C24 C23 C22 121.9(5) . . ?
C3 C4 C7 122.9(4) . . ?
C3 C4 C5 118.2(4) . . ?
C5 C4 C7 118.7(4) . . ?
C11 C12 C15 124.0(4) . . ?
C11 C12 C13 118.4(4) . . ?
C13 C12 C15 117.3(4) . . ?
N1 C17 C16 118.4(4) . . ?
N1 C17 C18 121.6(4) . . ?
C18 C17 C16 119.7(4) . . ?
C18A N1A La2 118.7(3) . . ?
C18A N1A C17A 117.7(4) . . ?
C17A N1A La2 123.6(3) . . ?
C23 N3 La1 121.9(3) . . ?
C27 N3 La1 119.3(3) . . ?
C27 N3 C23 118.0(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
O2 C28 C29 112.0(3) . . ?
O2 C28 C32 126.4(4) . . ?
C32 C28 C29 121.5(4) . . ?
N2A N4A H4A 120.5 . . ?
C15A N4A N2A 118.9(4) . . ?
C15A N4A H4A 120.5 . . ?
C17 N1 La1 123.4(3) . . ?
C17 N1 C21 118.8(4) . . ?
C21 N1 La1 117.4(3) . . ?
C10A C11A H11A 119.7 . . ?
C10A C11A C12A 120.7(5) . . ?
C12A C11A H11A 119.7 . . ?
N3A C27A H27A 118.5 . . ?
N3A C27A C26A 123.1(5) . . ?
C26A C27A H27A 118.5 . . ?
C14 C9 C8 123.0(4) . . ?
C10 C9 C14 117.7(4) . . ?
C10 C9 C8 119.2(4) . . ?
N4 C15 C12 118.1(4) . . ?
O1 C15 N4 121.8(4) . . ?
O1 C15 C12 120.1(4) . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(5) . . ?
C25 C24 H24 120.3 . . ?
H35A C35A H35B 109.2 . . ?
C34A C35A H35A 111.2 . . ?
C34A C35A H35B 111.2 . . ?
C34A C35A C36A 102.6(4) . . ?
C36A C35A H35A 111.2 . . ?
C36A C35A H35B 111.2 . . ?
H8WA O8W H8WB 104.5 . . ?
H55D C55 H55E 109.5 . . ?
H55D C55 H55F 109.5 . . ?
H55E C55 H55F 109.5 . . ?
C51 C55 H55D 109.5 . . ?
C51 C55 H55E 109.5 . . ?
C51 C55 H55F 109.5 . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 118.0(4) . . ?
F2 C29 C28 112.9(3) . . ?
F2 C29 C30 107.6(3) . . ?
F1 C29 F2 106.0(3) . . ?
F1 C29 C28 110.4(3) . . ?
F1 C29 C30 106.3(3) . . ?
C28 C29 C30 113.2(4) . . ?
C8A C7A H7A 116.4 . . ?
C8A C7A C4A 127.2(5) . . ?
C4A C7A H7A 116.4 . . ?
C6 C1 H1 120.2 . . ?
C2 C1 H1 120.2 . . ?
C2 C1 C6 119.7(4) . . ?
C28 C32 C33 122.7(4) . . ?
C28 C32 C36 132.9(4) . . ?
C33 C32 C36 104.3(3) . . ?
C35A C34A H34A 115.2 . . ?
C35A C34A C39A 102.5(4) . . ?
C33A C34A C35A 105.6(4) . . ?
C33A C34A H34A 115.2 . . ?
C33A C34A C39A 101.4(3) . . ?
C39A C34A H34A 115.2 . . ?
C55 C51 C52 112.7(4) . . ?
C55 C51 C50 114.0(4) . . ?
C55 C51 C54 108.4(5) . . ?
C50 C51 C52 93.3(4) . . ?
C54 C51 C52 113.7(4) . . ?
C54 C51 C50 114.4(4) . . ?
N2 C22 C23 112.0(4) . . ?
N2 C22 H22C 109.2 . . ?
N2 C22 H22D 109.2 . . ?
C23 C22 H22C 109.2 . . ?
C23 C22 H22D 109.2 . . ?
H22C C22 H22D 107.9 . . ?
N3A C23A C22A 116.7(4) . . ?
N3A C23A C24A 122.0(5) . . ?
C24A C23A C22A 121.3(5) . . ?
F3 C30 C29 108.3(3) . . ?
F3 C30 C31 106.3(4) . . ?
F4 C30 F3 108.2(4) . . ?
F4 C30 C29 109.9(4) . . ?
F4 C30 C31 107.1(4) . . ?
C31 C30 C29 116.6(4) . . ?
C13A C14A H14A 119.1 . . ?
C13A C14A C9A 121.8(5) . . ?
C9A C14A H14A 119.1 . . ?
C33 C34 C38 103.1(4) . . ?
C33 C34 C35 99.9(3) . . ?
C41 C34 C33 114.8(4) . . ?
C41 C34 C38 115.2(4) . . ?
C41 C34 C35 119.7(4) . . ?
C35 C34 C38 101.6(4) . . ?
O6A C56A C57A 115.4(5) . . ?
O7A C56A O6A 130.0(5) . . ?
O7A C56A C57A 114.5(5) . . ?
O5 C47 C46 128.7(4) . . ?
O5 C47 C52 124.2(4) . . ?
C46 C47 C52 107.1(4) . . ?
C1 C6 H6 119.9 . . ?
C1 C6 C5 120.3(4) . . ?
C5 C6 H6 119.9 . . ?
C7A C8A H8A 116.8 . . ?
C7A C8A C9A 126.5(5) . . ?
C9A C8A H8A 116.8 . . ?
N1 C21 C20 122.8(4) . . ?
N1 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
N1A C18A H18A 118.2 . . ?
N1A C18A C19A 123.6(5) . . ?
C19A C18A H18A 118.2 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C11A C10A H10A 119.5 . . ?
C11A C10A C9A 121.0(4) . . ?
C9A C10A H10A 119.5 . . ?
C47 C46 C50 104.1(4) . . ?
C42 C46 C47 123.0(4) . . ?
C42 C46 C50 132.8(4) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 121.0(4) . . ?
C13 C14 H14 119.5 . . ?
C32A C37A C36A 103.2(3) . . ?
C32A C37A C39A 100.2(3) . . ?
C39A C37A C36A 102.0(4) . . ?
C38A C37A C36A 115.7(4) . . ?
C38A C37A C32A 113.8(4) . . ?
C38A C37A C39A 119.6(4) . . ?
C6A C5A H5A 119.5 . . ?
C6A C5A C4A 121.0(5) . . ?
C4A C5A H5A 119.5 . . ?
C27A C26A H26A 120.5 . . ?
C27A C26A C25A 119.0(5) . . ?
C25A C26A H26A 120.5 . . ?
C32A C33A C34A 104.4(3) . . ?
C28A C33A C34A 133.2(4) . . ?
C28A C33A C32A 122.4(4) . . ?
C11A C12A C15A 117.4(4) . . ?
C13A C12A C11A 118.7(4) . . ?
C13A C12A C15A 123.8(4) . . ?
C11 C10 C9 121.7(4) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C4 C7 H7 116.6 . . ?
C8 C7 C4 126.8(4) . . ?
C8 C7 H7 116.6 . . ?
O6 C56 C57 115.5(4) . . ?
O7 C56 O6 128.9(5) . . ?
O7 C56 C57 115.7(4) . . ?
O4A C42A C46A 129.4(7) . . ?
O4A C42A C43A 113.9(6) . . ?
C46A C42A C43A 116.5(7) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.5(5) . . ?
C26 C25 H25 120.8 . . ?
O3 C33 C32 128.6(4) . . ?
O3 C33 C34 124.3(4) . . ?
C32 C33 C34 107.0(3) . . ?
C47 C52 C51 99.5(3) . . ?
C47 C52 C48 103.8(4) . . ?
C53 C52 C51 119.0(5) . . ?
C53 C52 C47 115.2(4) . . ?
C53 C52 C48 114.9(5) . . ?
C48 C52 C51 102.0(4) . . ?
F4A C30A F3A 107.6(4) . . ?
F4A C30A C29A 109.7(4) . . ?
F4A C30A C31A 107.1(3) . . ?
F3A C30A C29A 108.4(3) . . ?
F3A C30A C31A 106.3(4) . . ?
C31A C30A C29A 117.3(4) . . ?
N2A C22A C23A 111.3(4) . . ?
N2A C22A H22A 109.4 . . ?
N2A C22A H22B 109.4 . . ?
C23A C22A H22A 109.4 . . ?
C23A C22A H22B 109.4 . . ?
H22A C22A H22B 108.0 . . ?
F17A C57A C56A 111.7(8) . . ?
F17A C57A F16A 97.9(8) . . ?
F15A C57A F17A 112.2(9) . . ?
F15A C57A C56A 116.8(5) . . ?
F15A C57A F16A 106.7(7) . . ?
F16A C57A C56A 109.7(5) . . ?
F42 C57A C56A 114.7(10) . . ?
F42 C57A F43 100.6(11) . . ?
F42 C57A F44 117.7(13) . . ?
F43 C57A C56A 106.8(6) . . ?
F44 C57A C56A 113.4(7) . . ?
F44 C57A F43 101.2(10) . . ?
C9 C8 H8 117.0 . . ?
C7 C8 C9 125.9(4) . . ?
C7 C8 H8 117.0 . . ?
O1A C15A N4A 121.3(4) . . ?
O1A C15A C12A 120.7(4) . . ?
N4A C15A C12A 117.9(4) . . ?
C51 C50 H50 114.9 . . ?
C46 C50 C51 101.8(4) . . ?
C46 C50 H50 114.9 . . ?
C46 C50 C49 105.8(4) . . ?
C49 C50 C51 102.8(5) . . ?
C49 C50 H50 114.9 . . ?
C32 C36 H36 115.3 . . ?
C32 C36 C35 101.4(3) . . ?
C32 C36 C37 105.5(4) . . ?
C35 C36 H36 115.3 . . ?
C35 C36 C37 102.2(4) . . ?
C37 C36 H36 115.3 . . ?
C4A C3A H3A 119.5 . . ?
C2A C3A H3A 119.5 . . ?
C2A C3A C4A 121.0(4) . . ?
C35A C36A C37A 104.0(4) . . ?
C35A C36A H36A 111.0 . . ?
C35A C36A H36B 111.0 . . ?
C37A C36A H36A 111.0 . . ?
C37A C36A H36B 111.0 . . ?
H36A C36A H36B 109.0 . . ?
F8 C43 F9 105.0(4) . . ?
F8 C43 C44 107.8(5) . . ?
F8 C43 C42 110.5(4) . . ?
F9 C43 C44 106.8(4) . . ?
F9 C43 C42 112.4(4) . . ?
C44 C43 C42 113.9(4) . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
C51 C54 H54D 109.5 . . ?
C51 C54 H54E 109.5 . . ?
C51 C54 H54F 109.5 . . ?
H54D C54 H54E 109.5 . . ?
H54D C54 H54F 109.5 . . ?
H54E C54 H54F 109.5 . . ?
O3A C32A C37A 123.9(4) . . ?
O3A C32A C33A 129.1(4) . . ?
C33A C32A C37A 107.0(4) . . ?
C21A C20A H20A 120.6 . . ?
C19A C20A H20A 120.6 . . ?
C19A C20A C21A 118.9(4) . . ?
F11 C44 F10 106.7(6) . . ?
F11 C44 C43 109.7(4) . . ?
F11 C44 C45 108.0(5) . . ?
F10 C44 C43 107.4(4) . . ?
F10 C44 C45 107.9(5) . . ?
C43 C44 C45 116.7(6) . . ?
C34 C38 H38D 110.9 . . ?
C34 C38 H38E 110.9 . . ?
H38D C38 H38E 108.9 . . ?
C37 C38 C34 104.5(4) . . ?
C37 C38 H38D 110.9 . . ?
C37 C38 H38E 110.9 . . ?
C42A C46A C47A 120.9(7) . . ?
C42A C46A C51A 136.1(7) . . ?
C47A C46A C51A 103.0(6) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13 119.5 . . ?
C1 C2 C3 120.1(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C20A C21A H21A 120.3 . . ?
C20A C21A C17A 119.3(5) . . ?
C17A C21A H21A 120.3 . . ?
F1A C29A C30A 106.6(3) . . ?
F1A C29A C28A 110.4(3) . . ?
F2A C29A F1A 106.5(3) . . ?
F2A C29A C30A 107.0(3) . . ?
F2A C29A C28A 112.8(3) . . ?
C28A C29A C30A 113.1(4) . . ?
O4 C42 C46 127.3(4) . . ?
O4 C42 C43 113.3(4) . . ?
C46 C42 C43 119.4(4) . . ?
C14A C13A C12A 120.2(4) . . ?
C14A C13A H13A 119.9 . . ?
C12A C13A H13A 119.9 . . ?
C14A C9A C8A 119.1(4) . . ?
C14A C9A C10A 117.6(4) . . ?
C10A C9A C8A 123.2(4) . . ?
F6A C31A C30A 109.4(4) . . ?
F5A C31A F6A 106.8(4) . . ?
F5A C31A F7A 110.5(4) . . ?
F5A C31A C30A 113.0(4) . . ?
F7A C31A F6A 106.4(4) . . ?
F7A C31A C30A 110.4(4) . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C34 C41 H41D 109.5 . . ?
C34 C41 H41E 109.5 . . ?
C34 C41 H41F 109.5 . . ?
H41D C41 H41E 109.5 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
C36 C35 C34 94.1(4) . . ?
C40 C35 C34 113.0(4) . . ?
C40 C35 C36 113.8(4) . . ?
C40 C35 C39 108.2(4) . . ?
C39 C35 C34 113.8(4) . . ?
C39 C35 C36 113.6(4) . . ?
C5A C6A H6A 119.8 . . ?
C1A C6A C5A 120.4(5) . . ?
C1A C6A H6A 119.8 . . ?
C23A C24A H24A 120.6 . . ?
C25A C24A C23A 118.9(5) . . ?
C25A C24A H24A 120.6 . . ?
O5A C47A C46A 128.6(8) . . ?
O5A C47A C48A 122.8(7) . . ?
C46A C47A C48A 108.6(6) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C26A C25A H25A 120.5 . . ?
C24A C25A C26A 119.0(4) . . ?
C24A C25A H25A 120.5 . . ?
C35 C40 H40D 109.5 . . ?
C35 C40 H40E 109.5 . . ?
C35 C40 H40F 109.5 . . ?
H40D C40 H40E 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
C34A C39A C37A 93.7(3) . . ?
C40A C39A C34A 113.9(4) . . ?
C40A C39A C37A 113.1(4) . . ?
C40A C39A C41A 108.4(4) . . ?
C41A C39A C34A 113.4(4) . . ?
C41A C39A C37A 113.9(4) . . ?
F7 C31 F5 108.5(5) . . ?
F7 C31 F6 108.5(5) . . ?
F7 C31 C30 110.7(5) . . ?
F5 C31 C30 112.1(4) . . ?
F6 C31 F5 105.7(5) . . ?
F6 C31 C30 111.1(4) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.5(4) . . ?
C18 C19 H19 120.2 . . ?
C52 C48 H48A 110.8 . . ?
C52 C48 H48B 110.8 . . ?
H48A C48 H48B 108.8 . . ?
C49 C48 C52 105.0(4) . . ?
C49 C48 H48A 110.8 . . ?
C49 C48 H48B 110.8 . . ?
F8A C43A F9A 106.7(5) . . ?
F8A C43A C42A 107.9(5) . . ?
F8A C43A C44A 107.5(6) . . ?
F9A C43A C42A 112.4(6) . . ?
F9A C43A C44A 107.7(5) . . ?
C44A C43A C42A 114.3(6) . . ?
N1A C17A C21A 121.9(5) . . ?
N1A C17A C16A 117.3(4) . . ?
C21A C17A C16A 120.5(4) . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
F10A C44A F11A 108.7(8) . . ?
F10A C44A C43A 109.4(6) . . ?
F10A C44A C45A 106.0(6) . . ?
F11A C44A C43A 109.5(6) . . ?
F11A C44A C45A 106.1(6) . . ?
C43A C44A C45A 116.8(7) . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
O2A C28A C33A 126.6(4) . . ?
O2A C28A C29A 112.9(3) . . ?
C33A C28A C29A 120.5(4) . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.0(5) . . ?
C27 C26 H26 120.5 . . ?
C36 C37 H37A 111.3 . . ?
C36 C37 H37B 111.3 . . ?
C38 C37 C36 102.5(4) . . ?
C38 C37 H37A 111.3 . . ?
C38 C37 H37B 111.3 . . ?
H37A C37 H37B 109.2 . . ?
C6A C1A H1A 120.2 . . ?
C2A C1A C6A 119.6(4) . . ?
C2A C1A H1A 120.2 . . ?
C5A C4A C7A 123.0(4) . . ?
C3A C4A C7A 119.2(4) . . ?
C3A C4A C5A 117.7(4) . . ?
C18A C19A C20A 118.6(5) . . ?
C18A C19A H19A 120.7 . . ?
C20A C19A H19A 120.7 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N2A C16A C17A 113.6(4) . . ?
N2A C16A H16A 108.8 . . ?
N2A C16A H16B 108.8 . . ?
C17A C16A H16A 108.8 . . ?
C17A C16A H16B 108.8 . . ?
H16A C16A H16B 107.7 . . ?
F16 C57 F15 105.7(5) . . ?
F16 C57 C56 110.8(5) . . ?
F15 C57 C56 113.1(4) . . ?
F17 C57 F16 108.6(5) . . ?
F17 C57 F15 105.2(5) . . ?
F17 C57 C56 113.0(5) . . ?
F45 C57 C56 112.2(16) . . ?
F45 C57 F46 102(2) . . ?
F46 C57 C56 106.0(14) . . ?
F47 C57 C56 113.5(19) . . ?
F47 C57 F45 116(3) . . ?
F47 C57 F46 106(3) . . ?
N3 C27 C26 122.8(5) . . ?
N3 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C47A C48A C53A 99.8(7) . . ?
C47A C48A C49A 103.1(7) . . ?
C52A C48A C47A 114.2(10) . . ?
C52A C48A C53A 120.1(9) . . ?
C52A C48A C49A 114.8(10) . . ?
C49A C48A C53A 102.4(7) . . ?
C50 C49 H49C 111.4 . . ?
C50 C49 H49D 111.4 . . ?
C48 C49 C50 101.7(5) . . ?
C48 C49 H49C 111.4 . . ?
C48 C49 H49D 111.4 . . ?
H49C C49 H49D 109.3 . . ?
C48A C52A H52A 109.5 . . ?
C48A C52A H52B 109.5 . . ?
C48A C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
F13A C45A C44A 111.7(6) . . ?
F12A C45A F13A 105.9(8) . . ?
F12A C45A C44A 111.8(7) . . ?
F14A C45A F13A 108.8(7) . . ?
F14A C45A F12A 108.6(7) . . ?
F14A C45A C44A 110.0(7) . . ?
C46A C51A H51A 115.0 . . ?
C46A C51A C53A 102.3(6) . . ?
C46A C51A C50A 106.2(7) . . ?
C53A C51A H51A 115.0 . . ?
C53A C51A C50A 101.9(7) . . ?
C50A C51A H51A 115.0 . . ?
F12 C45 F14 106.6(7) . . ?
F12 C45 C44 111.2(5) . . ?
F13 C45 F12 115.2(9) . . ?
F13 C45 F14 103.2(6) . . ?
F13 C45 C44 110.4(6) . . ?
F14 C45 C44 109.7(7) . . ?
C3A C2A H2A 119.8 . . ?
C1A C2A C3A 120.4(5) . . ?
C1A C2A H2A 119.8 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C53A C55A H55A 109.5 . . ?
C53A C55A H55B 109.5 . . ?
C53A C55A H55C 109.5 . . ?
C51A C53A C48A 93.1(6) . . ?
C51A C53A C55A 114.0(7) . . ?
C54A C53A C48A 113.7(7) . . ?
C54A C53A C51A 112.9(8) . . ?
C54A C53A C55A 108.7(8) . . ?
C55A C53A C48A 113.9(8) . . ?
C48A C49A H49A 110.9 . . ?
C48A C49A H49B 110.9 . . ?
C48A C49A C50A 104.1(8) . . ?
H49A C49A H49B 109.0 . . ?
C50A C49A H49A 110.9 . . ?
C50A C49A H49B 110.9 . . ?
C51A C50A H50A 111.3 . . ?
C51A C50A H50B 111.3 . . ?
C49A C50A C51A 102.4(6) . . ?
C49A C50A H50A 111.3 . . ?
C49A C50A H50B 111.3 . . ?
H50A C50A H50B 109.2 . . ?
F35 C115 F36 104.4(12) . . ?
F35 C115 C116 107.1(11) . . ?
F35 C115 C118 110.2(12) . . ?
F36 C115 C116 104.7(10) . . ?
F36 C115 C118 116.0(11) . . ?
C116 C115 C118 113.8(14) . . ?
F37 C116 C115 106.0(11) . . ?
F37 C116 C117 105.6(10) . . ?
F38 C116 F37 111.2(13) . . ?
F38 C116 C115 107.1(11) . . ?
F38 C116 C117 108.7(10) . . ?
C117 C116 C115 118.3(11) . . ?
F39 C117 F40 105.5(12) . . ?
F39 C117 F41 106.5(11) . . ?
F39 C117 C116 110.1(11) . . ?
F40 C117 F41 111.8(13) . . ?
F40 C117 C116 113.2(11) . . ?
F41 C117 C116 109.6(10) . . ?
O4A C118 C115 109.3(11) . . ?
O4A C118 C127 119.3(13) . . ?
C127 C118 C115 130.3(14) . . ?
H11B C119 H11C 109.2 . . ?
C120 C119 H11B 111.3 . . ?
C120 C119 H11C 111.3 . . ?
C120 C119 C126 102.6(11) . . ?
C126 C119 H11B 111.3 . . ?
C126 C119 H11C 111.3 . . ?
C119 C120 H12A 110.6 . . ?
C119 C120 H12B 110.6 . . ?
H12A C120 H12B 108.7 . . ?
C125 C120 C119 105.9(14) . . ?
C125 C120 H12A 110.6 . . ?
C125 C120 H12B 110.6 . . ?
C122 C121 C123 109.4(15) . . ?
C122 C121 C125 112.5(16) . . ?
C122 C121 C126 113.0(12) . . ?
C123 C121 C125 114.6(13) . . ?
C126 C121 C123 111.9(15) . . ?
C126 C121 C125 95.0(12) . . ?
C121 C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
H12C C122 H12D 109.5 . . ?
H12C C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
C121 C123 H12H 109.5 . . ?
H12F C123 H12G 109.5 . . ?
H12F C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12I C124 H12J 109.5 . . ?
H12I C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
C125 C124 H12I 109.5 . . ?
C125 C124 H12J 109.5 . . ?
C125 C124 H12K 109.5 . . ?
C120 C125 C121 102.1(13) . . ?
C124 C125 C120 119.5(19) . . ?
C124 C125 C121 114.6(16) . . ?
C128 C125 C120 103.3(14) . . ?
C128 C125 C121 99.5(13) . . ?
C128 C125 C124 115.1(18) . . ?
C119 C126 H126 116.9 . . ?
C121 C126 C119 102.7(13) . . ?
C121 C126 H126 116.9 . . ?
C127 C126 C119 103.2(12) . . ?
C127 C126 C121 97.4(9) . . ?
C127 C126 H126 116.9 . . ?
C118 C127 C126 123.1(14) . . ?
C118 C127 C128 127.7(14) . . ?
C128 C127 C126 109.2(11) . . ?
O5A C128 C125 123.6(14) . . ?
O5A C128 C127 131.5(15) . . ?
C127 C128 C125 104.4(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8AW H8AB O7A 0.87 1.88 2.746(5) 171.2 .
N4 H4 O8W 0.88 2.13 2.859(5) 139.5 4_557
N4A H4A O8AW 0.88 2.14 2.879(5) 141.1 4_546
O8W H8WA O7 0.87 1.92 2.750(5) 159.2 .

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
La1 O3 C33 C32 -13.7(7) . . . . ?
La1 O3 C33 C34 164.9(3) . . . . ?
La1 O6 C56 O7 82.8(11) . . . . ?
La1 O6 C56 C57 -97.1(8) . . . . ?
La1 O2 C28 C29 -171.6(3) . . . . ?
La1 O2 C28 C32 6.3(7) . . . . ?
La1 N2 C16 C17 39.2(4) . . . . ?
La1 N2 C22 C23 -49.2(4) . . . . ?
La1 O5 C47 C46 -8.2(7) . . . . ?
La1 O5 C47 C52 168.7(3) . . . . ?
La1 O1 C15 N4 8.5(6) . . . . ?
La1 O1 C15 C12 -168.7(2) . . . . ?
La1 O4 C42 C46 10.0(8) . . . . ?
La1 O4 C42 C43 -171.0(3) . . . . ?
La1 N3 C27 C26 -170.9(3) . . . . ?
La1 N1 C21 C20 -172.1(3) . . . . ?
La2 N3A C27A C26A 175.5(3) . . . . ?
La2 N3A C23A C22A 11.4(5) . . . . ?
La2 N3A C23A C24A -172.2(3) . . . . ?
La2 O1A C15A N4A -15.2(6) . . . . ?
La2 O1A C15A C12A 162.8(3) . . . . ?
La2 O5A C47A C46A 0.9(16) . . . . ?
La2 O5A C47A C48A 177.5(5) . . . . ?
La2 O5A C128 C125 -175.2(13) . . . . ?
La2 O5A C128 C127 14(4) . . . . ?
La2 O4A C42A C46A 24.7(13) . . . . ?
La2 O4A C42A C43A -160.6(4) . . . . ?
La2 O4A C118 C115 169.1(6) . . . . ?
La2 O4A C118 C127 0(3) . . . . ?
La2 O2A C28A C33A -10.4(7) . . . . ?
La2 O2A C28A C29A 167.8(3) . . . . ?
La2 O3A C32A C37A -172.7(3) . . . . ?
La2 O3A C32A C33A 8.3(8) . . . . ?
La2 O6A C56A O7A -62.6(12) . . . . ?
La2 O6A C56A C57A 117.3(7) . . . . ?
La2 N2A N4A C15A -7.5(4) . . . . ?
La2 N2A C22A C23A 51.9(4) . . . . ?
La2 N2A C16A C17A -40.8(5) . . . . ?
La2 N1A C18A C19A -179.4(4) . . . . ?
La2 N1A C17A C21A 177.4(3) . . . . ?
La2 N1A C17A C16A -8.7(5) . . . . ?
F1A C29A C28A O2A 30.7(5) . . . . ?
F1A C29A C28A C33A -150.9(4) . . . . ?
F2A C29A C28A O2A 149.7(4) . . . . ?
F2A C29A C28A C33A -31.9(6) . . . . ?
F2 C29 C30 F3 158.9(3) . . . . ?
F2 C29 C30 F4 -83.0(4) . . . . ?
F2 C29 C30 C31 39.1(5) . . . . ?
N3A C27A C26A C25A -3.5(7) . . . . ?
N3A C23A C22A N2A -44.8(5) . . . . ?
N3A C23A C24A C25A -2.9(7) . . . . ?
F1 C29 C30 F3 45.7(4) . . . . ?
F1 C29 C30 F4 163.8(4) . . . . ?
F1 C29 C30 C31 -74.1(5) . . . . ?
F4A C30A C29A F1A -170.7(3) . . . . ?
F4A C30A C29A F2A 75.7(4) . . . . ?
F4A C30A C29A C28A -49.2(5) . . . . ?
F4A C30A C31A F6A -47.7(5) . . . . ?
F4A C30A C31A F5A -166.5(4) . . . . ?
F4A C30A C31A F7A 69.1(5) . . . . ?
F3A C30A C29A F1A -53.4(4) . . . . ?
F3A C30A C29A F2A -167.0(3) . . . . ?
F3A C30A C29A C28A 68.1(4) . . . . ?
F3A C30A C31A F6A -162.5(4) . . . . ?
F3A C30A C31A F5A 78.6(5) . . . . ?
F3A C30A C31A F7A -45.8(5) . . . . ?
O6 C56 C57 F16 112.4(6) . . . . ?
O6 C56 C57 F15 -6.0(7) . . . . ?
O6 C56 C57 F17 -125.4(6) . . . . ?
O6 C56 C57 F45 -57.5(19) . . . . ?
O6 C56 C57 F46 -167.8(17) . . . . ?
O6 C56 C57 F47 77(3) . . . . ?
F3 C30 C31 F7 47.3(6) . . . . ?
F3 C30 C31 F5 -74.0(5) . . . . ?
F3 C30 C31 F6 167.9(5) . . . . ?
O2 C28 C29 F2 -152.0(3) . . . . ?
O2 C28 C29 F1 -33.6(5) . . . . ?
O2 C28 C29 C30 85.5(4) . . . . ?
O2 C28 C32 C33 4.3(7) . . . . ?
O2 C28 C32 C36 -175.5(4) . . . . ?
O5A C47A C48A C52A 20.9(14) . . . . ?
O5A C47A C48A C53A 150.4(10) . . . . ?
O5A C47A C48A C49A -104.3(10) . . . . ?
O4A C42A C46A C47A -6.3(15) . . . . ?
O4A C42A C46A C51A 170.7(9) . . . . ?
O4A C42A C43A F8A 32.1(9) . . . . ?
O4A C42A C43A F9A 149.5(6) . . . . ?
O4A C42A C43A C44A -87.4(8) . . . . ?
O4A C118 C127 C126 179.9(15) . . . . ?
O4A C118 C127 C128 -1(3) . . . . ?
F11 C44 C45 F12 175.6(8) . . . . ?
F11 C44 C45 F13 -55.2(9) . . . . ?
F11 C44 C45 F14 57.9(7) . . . . ?
F8 C43 C44 F11 -179.6(4) . . . . ?
F8 C43 C44 F10 -64.0(6) . . . . ?
F8 C43 C44 C45 57.2(6) . . . . ?
F8 C43 C42 O4 31.7(6) . . . . ?
F8 C43 C42 C46 -149.1(5) . . . . ?
F9 C43 C44 F11 68.0(6) . . . . ?
F9 C43 C44 F10 -176.4(4) . . . . ?
F9 C43 C44 C45 -55.2(6) . . . . ?
F9 C43 C42 O4 148.6(4) . . . . ?
F9 C43 C42 C46 -32.2(6) . . . . ?
N4 N2 C16 C17 -83.8(4) . . . . ?
N4 N2 C22 C23 70.6(4) . . . . ?
N2 N4 C15 O1 -12.7(6) . . . . ?
N2 N4 C15 C12 164.7(3) . . . . ?
N2 C16 C17 N1 -27.4(5) . . . . ?
N2 C16 C17 C18 158.4(4) . . . . ?
O5 C47 C46 C50 -179.9(5) . . . . ?
O5 C47 C46 C42 3.7(8) . . . . ?
O5 C47 C52 C51 145.6(5) . . . . ?
O5 C47 C52 C53 17.1(7) . . . . ?
O5 C47 C52 C48 -109.4(5) . . . . ?
F8A C43A C44A F10A -66.5(7) . . . . ?
F8A C43A C44A F11A 174.5(5) . . . . ?
F8A C43A C44A C45A 53.9(7) . . . . ?
F4 C30 C31 F7 -68.3(6) . . . . ?
F4 C30 C31 F5 170.4(4) . . . . ?
F4 C30 C31 F6 52.4(6) . . . . ?
O6A C56A C57A F17A 81.9(9) . . . . ?
O6A C56A C57A F15A -49.2(9) . . . . ?
O6A C56A C57A F16A -170.7(6) . . . . ?
O6A C56A C57A F42 114.4(13) . . . . ?
O6A C56A C57A F43 4.0(8) . . . . ?
O6A C56A C57A F44 -106.6(11) . . . . ?
C16 N2 C22 C23 -170.9(3) . . . . ?
C16 C17 N1 La1 -1.4(5) . . . . ?
C16 C17 N1 C21 -174.3(4) . . . . ?
C16 C17 C18 C19 173.1(4) . . . . ?
N2A N4A C15A O1A 14.7(6) . . . . ?
N2A N4A C15A C12A -163.3(3) . . . . ?
C23 N3 C27 C26 -0.4(6) . . . . ?
C23 C24 C25 C26 -1.6(7) . . . . ?
F9A C43A C44A F10A 178.8(6) . . . . ?
F9A C43A C44A F11A 59.8(7) . . . . ?
F9A C43A C44A C45A -60.8(7) . . . . ?
C4 C7 C8 C9 174.5(4) . . . . ?
C4 C3 C2 C1 -0.5(8) . . . . ?
C12 C11 C10 C9 -0.4(7) . . . . ?
C17 N1 C21 C20 1.2(6) . . . . ?
C17 C18 C19 C20 1.0(7) . . . . ?
N1A C18A C19A C20A 1.7(7) . . . . ?
N1A C17A C16A N2A 34.7(6) . . . . ?
O7A C56A C57A F17A -98.2(9) . . . . ?
O7A C56A C57A F15A 130.7(8) . . . . ?
O7A C56A C57A F16A 9.2(8) . . . . ?
O7A C56A C57A F42 -65.7(13) . . . . ?
O7A C56A C57A F43 -176.2(7) . . . . ?
O7A C56A C57A F44 73.3(11) . . . . ?
N3 C23 C24 C25 3.9(7) . . . . ?
N3 C23 C22 N2 46.4(5) . . . . ?
C11 C12 C15 N4 -7.8(6) . . . . ?
C11 C12 C15 O1 169.6(4) . . . . ?
C11 C12 C13 C14 -1.9(6) . . . . ?
C28 C29 C30 F3 -75.6(5) . . . . ?
C28 C29 C30 F4 42.5(5) . . . . ?
C28 C29 C30 C31 164.6(4) . . . . ?
C28 C32 C33 O3 0.2(7) . . . . ?
C28 C32 C33 C34 -178.5(4) . . . . ?
C28 C32 C36 C35 -146.7(5) . . . . ?
C28 C32 C36 C37 107.0(6) . . . . ?
N4A N2A C22A C23A -67.6(5) . . . . ?
N4A N2A C16A C17A 82.4(5) . . . . ?
N1 C17 C18 C19 -0.9(6) . . . . ?
C11A C10A C9A C14A -1.0(7) . . . . ?
C11A C10A C9A C8A 175.9(4) . . . . ?
C11A C12A C15A O1A -2.5(6) . . . . ?
C11A C12A C15A N4A 175.6(4) . . . . ?
C11A C12A C13A C14A -1.4(7) . . . . ?
F10A C44A C45A F13A -178.7(7) . . . . ?
F10A C44A C45A F12A 62.8(9) . . . . ?
F10A C44A C45A F14A -57.8(9) . . . . ?
F10 C44 C45 F12 60.6(10) . . . . ?
F10 C44 C45 F13 -170.2(7) . . . . ?
F10 C44 C45 F14 -57.1(7) . . . . ?
C27A N3A C23A C22A -173.8(4) . . . . ?
C27A N3A C23A C24A 2.6(6) . . . . ?
C27A C26A C25A C24A 3.1(7) . . . . ?
O7 C56 C57 F16 -67.5(7) . . . . ?
O7 C56 C57 F15 174.2(5) . . . . ?
O7 C56 C57 F17 54.7(7) . . . . ?
O7 C56 C57 F45 122.6(19) . . . . ?
O7 C56 C57 F46 12.3(17) . . . . ?
O7 C56 C57 F47 -103(3) . . . . ?
C9 C14 C13 C12 -0.1(7) . . . . ?
C15 N4 N2 La1 10.0(4) . . . . ?
C15 N4 N2 C16 133.2(4) . . . . ?
C15 N4 N2 C22 -108.4(4) . . . . ?
C15 C12 C11 C10 -171.1(4) . . . . ?
C15 C12 C13 C14 171.8(4) . . . . ?
C24 C23 N3 La1 167.3(3) . . . . ?
C24 C23 N3 C27 -2.9(6) . . . . ?
C24 C23 C22 N2 -138.0(4) . . . . ?
C24 C25 C26 C27 -1.6(7) . . . . ?
C35A C34A C33A C32A -72.2(4) . . . . ?
C35A C34A C33A C28A 104.9(6) . . . . ?
C35A C34A C39A C37A 56.0(4) . . . . ?
C35A C34A C39A C40A 173.3(4) . . . . ?
C35A C34A C39A C41A -62.1(5) . . . . ?
C55 C51 C52 C47 -64.1(5) . . . . ?
C55 C51 C52 C53 61.8(6) . . . . ?
C55 C51 C52 C48 -170.6(4) . . . . ?
C55 C51 C50 C46 63.6(5) . . . . ?
C55 C51 C50 C49 173.0(4) . . . . ?
C29 C28 C32 C33 -178.0(4) . . . . ?
C29 C28 C32 C36 2.2(8) . . . . ?
C29 C30 C31 F7 168.1(4) . . . . ?
C29 C30 C31 F5 46.8(6) . . . . ?
C29 C30 C31 F6 -71.2(6) . . . . ?
C7A C8A C9A C14A -171.9(5) . . . . ?
C7A C8A C9A C10A 11.3(7) . . . . ?
C1 C6 C5 C4 -0.9(7) . . . . ?
F11A C44A C45A F13A -63.3(9) . . . . ?
F11A C44A C45A F12A 178.2(7) . . . . ?
F11A C44A C45A F14A 57.6(8) . . . . ?
C32 C28 C29 F2 30.0(6) . . . . ?
C32 C28 C29 F1 148.4(4) . . . . ?
C32 C28 C29 C30 -92.6(5) . . . . ?
C32 C36 C35 C34 -52.6(4) . . . . ?
C32 C36 C35 C40 64.8(5) . . . . ?
C32 C36 C35 C39 -170.8(4) . . . . ?
C32 C36 C37 C38 67.6(4) . . . . ?
C34A C35A C36A C37A 2.6(4) . . . . ?
C34A C33A C32A O3A 179.4(5) . . . . ?
C34A C33A C32A C37A 0.3(5) . . . . ?
C34A C33A C28A O2A -178.0(5) . . . . ?
C34A C33A C28A C29A 3.8(8) . . . . ?
C51 C52 C48 C49 31.9(5) . . . . ?
C51 C50 C49 C48 -38.4(5) . . . . ?
C22 N2 C16 C17 159.2(3) . . . . ?
C22 C23 N3 La1 -17.1(5) . . . . ?
C22 C23 N3 C27 172.7(4) . . . . ?
C22 C23 C24 C25 -171.4(4) . . . . ?
C23A N3A C27A C26A 0.6(6) . . . . ?
C23A C24A C25A C26A -0.1(7) . . . . ?
C34 C38 C37 C36 3.5(5) . . . . ?
C47 C46 C50 C51 32.8(5) . . . . ?
C47 C46 C50 C49 -74.3(6) . . . . ?
C47 C46 C42 O4 -4.2(8) . . . . ?
C47 C46 C42 C43 176.7(4) . . . . ?
C47 C52 C48 C49 -71.3(5) . . . . ?
C6 C1 C2 C3 0.4(7) . . . . ?
C8A C7A C4A C5A 8.5(7) . . . . ?
C8A C7A C4A C3A -174.9(4) . . . . ?
C21 C20 C19 C18 0.0(7) . . . . ?
C18A N1A C17A C21A -1.4(7) . . . . ?
C18A N1A C17A C16A 172.4(4) . . . . ?
C18 C17 N1 La1 172.8(3) . . . . ?
C18 C17 N1 C21 -0.1(6) . . . . ?
C10A C11A C12A C15A -174.9(4) . . . . ?
C10A C11A C12A C13A 0.9(6) . . . . ?
C46 C47 C52 C51 -37.0(5) . . . . ?
C46 C47 C52 C53 -165.4(5) . . . . ?
C46 C47 C52 C48 68.0(5) . . . . ?
C46 C50 C49 C48 68.0(6) . . . . ?
C14 C9 C10 C11 -1.6(6) . . . . ?
C14 C9 C8 C7 -5.3(7) . . . . ?
C5A C6A C1A C2A -1.0(8) . . . . ?
C33A C34A C39A C37A -53.0(4) . . . . ?
C33A C34A C39A C40A 64.3(5) . . . . ?
C33A C34A C39A C41A -171.1(4) . . . . ?
C12A C11A C10A C9A 0.3(7) . . . . ?
C10 C9 C14 C13 1.9(6) . . . . ?
C10 C9 C8 C7 178.6(4) . . . . ?
C7 C4 C3 C2 -175.9(4) . . . . ?
C7 C4 C5 C6 176.8(4) . . . . ?
C42A C46A C47A O5A -7.0(16) . . . . ?
C42A C46A C47A C48A 175.9(8) . . . . ?
C42A C46A C51A C53A -140.8(11) . . . . ?
C42A C46A C51A C50A 112.8(12) . . . . ?
C42A C43A C44A F10A 53.3(8) . . . . ?
C42A C43A C44A F11A -65.8(7) . . . . ?
C42A C43A C44A C45A 173.6(6) . . . . ?
C25 C26 C27 N3 2.7(7) . . . . ?
C33 C32 C36 C35 33.5(4) . . . . ?
C33 C32 C36 C37 -72.8(4) . . . . ?
C33 C34 C38 C37 -71.6(4) . . . . ?
C33 C34 C35 C36 52.7(4) . . . . ?
C33 C34 C35 C40 -65.3(4) . . . . ?
C33 C34 C35 C39 170.8(4) . . . . ?
C52 C51 C50 C46 -53.0(4) . . . . ?
C52 C51 C50 C49 56.4(4) . . . . ?
C52 C47 C46 C50 2.8(5) . . . . ?
C52 C47 C46 C42 -173.6(5) . . . . ?
C52 C48 C49 C50 3.6(6) . . . . ?
C30A C29A C28A O2A -88.7(4) . . . . ?
C30A C29A C28A C33A 89.7(5) . . . . ?
C22A N2A N4A C15A 110.0(4) . . . . ?
C22A N2A C16A C17A -159.6(4) . . . . ?
C22A C23A C24A C25A 173.4(4) . . . . ?
C8 C9 C14 C13 -174.3(4) . . . . ?
C8 C9 C10 C11 174.7(4) . . . . ?
C15A C12A C13A C14A 174.1(4) . . . . ?
C50 C51 C52 C47 53.6(4) . . . . ?
C50 C51 C52 C53 179.5(4) . . . . ?
C50 C51 C52 C48 -52.9(4) . . . . ?
C50 C46 C42 O4 -179.5(5) . . . . ?
C50 C46 C42 C43 1.5(8) . . . . ?
C36 C32 C33 O3 -180.0(4) . . . . ?
C36 C32 C33 C34 1.3(5) . . . . ?
C36A C35A C34A C33A 68.4(4) . . . . ?
C36A C35A C34A C39A -37.4(4) . . . . ?
C36A C37A C32A O3A -108.7(5) . . . . ?
C36A C37A C32A C33A 70.5(4) . . . . ?
C36A C37A C39A C34A -53.5(4) . . . . ?
C36A C37A C39A C40A -171.5(4) . . . . ?
C36A C37A C39A C41A 64.1(4) . . . . ?
C43 C44 C45 F12 -60.4(10) . . . . ?
C43 C44 C45 F13 68.8(8) . . . . ?
C43 C44 C45 F14 -178.1(5) . . . . ?
C3 C4 C7 C8 -11.3(7) . . . . ?
C3 C4 C5 C6 0.8(7) . . . . ?
C54 C51 C52 C47 172.1(5) . . . . ?
C54 C51 C52 C53 -62.0(7) . . . . ?
C54 C51 C52 C48 65.6(6) . . . . ?
C54 C51 C50 C46 -170.9(4) . . . . ?
C54 C51 C50 C49 -61.4(5) . . . . ?
C32A C37A C36A C35A -70.9(4) . . . . ?
C32A C37A C39A C34A 52.4(4) . . . . ?
C32A C37A C39A C40A -65.5(4) . . . . ?
C32A C37A C39A C41A 170.1(4) . . . . ?
C32A C33A C28A O2A -1.3(7) . . . . ?
C32A C33A C28A C29A -179.4(4) . . . . ?
C20A C21A C17A N1A 2.1(7) . . . . ?
C20A C21A C17A C16A -171.6(4) . . . . ?
C44 C43 C42 O4 -89.8(5) . . . . ?
C44 C43 C42 C46 89.4(6) . . . . ?
C38 C34 C33 O3 -109.4(5) . . . . ?
C38 C34 C33 C32 69.4(4) . . . . ?
C38 C34 C35 C36 -53.0(4) . . . . ?
C38 C34 C35 C40 -171.1(4) . . . . ?
C38 C34 C35 C39 65.1(5) . . . . ?
C46A C42A C43A F8A -152.5(7) . . . . ?
C46A C42A C43A F9A -35.1(10) . . . . ?
C46A C42A C43A C44A 88.0(9) . . . . ?
C46A C47A C48A C52A -161.9(10) . . . . ?
C46A C47A C48A C53A -32.4(9) . . . . ?
C46A C47A C48A C49A 72.9(9) . . . . ?
C46A C51A C53A C48A -53.9(8) . . . . ?
C46A C51A C53A C54A 63.5(9) . . . . ?
C46A C51A C53A C55A -171.9(8) . . . . ?
C46A C51A C50A C49A 69.6(7) . . . . ?
C13 C12 C11 C10 2.2(6) . . . . ?
C13 C12 C15 N4 178.9(4) . . . . ?
C13 C12 C15 O1 -3.8(6) . . . . ?
C2 C1 C6 C5 0.3(7) . . . . ?
C21A C20A C19A C18A -1.0(7) . . . . ?
C21A C17A C16A N2A -151.3(4) . . . . ?
C29A C30A C31A F6A 76.1(5) . . . . ?
C29A C30A C31A F5A -42.8(6) . . . . ?
C29A C30A C31A F7A -167.2(4) . . . . ?
C42 C46 C50 C51 -151.3(5) . . . . ?
C42 C46 C50 C49 101.6(7) . . . . ?
C42 C43 C44 F11 -56.6(6) . . . . ?
C42 C43 C44 F10 58.9(6) . . . . ?
C42 C43 C44 C45 -179.8(5) . . . . ?
C13A C14A C9A C8A -176.5(5) . . . . ?
C13A C14A C9A C10A 0.5(7) . . . . ?
C13A C12A C15A O1A -178.1(4) . . . . ?
C13A C12A C15A N4A 0.0(6) . . . . ?
C9A C14A C13A C12A 0.7(8) . . . . ?
C31A C30A C29A F1A 66.9(5) . . . . ?
C31A C30A C29A F2A -46.8(5) . . . . ?
C31A C30A C29A C28A -171.6(4) . . . . ?
C5 C4 C7 C8 172.9(4) . . . . ?
C5 C4 C3 C2 -0.1(7) . . . . ?
C41 C34 C33 O3 16.8(6) . . . . ?
C41 C34 C33 C32 -164.5(4) . . . . ?
C41 C34 C38 C37 162.5(4) . . . . ?
C41 C34 C35 C36 178.9(4) . . . . ?
C41 C34 C35 C40 60.8(5) . . . . ?
C41 C34 C35 C39 -63.0(6) . . . . ?
C35 C34 C33 O3 146.2(4) . . . . ?
C35 C34 C33 C32 -35.0(4) . . . . ?
C35 C34 C38 C37 31.6(4) . . . . ?
C35 C36 C37 C38 -38.1(4) . . . . ?
C6A C5A C4A C7A 176.3(4) . . . . ?
C6A C5A C4A C3A -0.3(7) . . . . ?
C6A C1A C2A C3A 0.6(8) . . . . ?
C24A C23A C22A N2A 138.8(4) . . . . ?
C47A C46A C51A C53A 36.5(10) . . . . ?
C47A C46A C51A C50A -69.9(8) . . . . ?
C47A C48A C53A C51A 50.9(8) . . . . ?
C47A C48A C53A C54A -65.8(8) . . . . ?
C47A C48A C53A C55A 169.0(8) . . . . ?
C47A C48A C49A C50A -69.4(7) . . . . ?
C53 C52 C48 C49 162.0(5) . . . . ?
C39A C34A C33A C32A 34.4(5) . . . . ?
C39A C34A C33A C28A -148.5(5) . . . . ?
C39A C37A C36A C35A 32.7(4) . . . . ?
C39A C37A C32A O3A 146.3(4) . . . . ?
C39A C37A C32A C33A -34.5(4) . . . . ?
C19 C20 C21 N1 -1.1(7) . . . . ?
C43A C42A C46A C47A 179.0(8) . . . . ?
C43A C42A C46A C51A -4.0(16) . . . . ?
C43A C44A C45A F13A 59.1(9) . . . . ?
C43A C44A C45A F12A -59.4(9) . . . . ?
C43A C44A C45A F14A 180.0(6) . . . . ?
C17A N1A C18A C19A -0.5(7) . . . . ?
C38A C37A C36A C35A 164.1(4) . . . . ?
C38A C37A C32A O3A 17.4(7) . . . . ?
C38A C37A C32A C33A -163.4(4) . . . . ?
C38A C37A C39A C34A 177.4(4) . . . . ?
C38A C37A C39A C40A 59.5(5) . . . . ?
C38A C37A C39A C41A -64.9(5) . . . . ?
C28A C33A C32A O3A 1.9(8) . . . . ?
C28A C33A C32A C37A -177.3(4) . . . . ?
C37 C36 C35 C34 56.3(4) . . . . ?
C37 C36 C35 C40 173.7(4) . . . . ?
C37 C36 C35 C39 -62.0(5) . . . . ?
C4A C7A C8A C9A -173.9(4) . . . . ?
C4A C5A C6A C1A 0.8(8) . . . . ?
C4A C3A C2A C1A -0.1(7) . . . . ?
C19A C20A C21A C17A -0.8(7) . . . . ?
C16A N2A N4A C15A -130.6(4) . . . . ?
C16A N2A C22A C23A 172.7(4) . . . . ?
C48A C49A C50A C51A 1.6(7) . . . . ?
C52A C48A C53A C51A 176.4(11) . . . . ?
C52A C48A C53A C54A 59.7(13) . . . . ?
C52A C48A C53A C55A -65.5(14) . . . . ?
C52A C48A C49A C50A 165.7(10) . . . . ?
C51A C46A C47A O5A 175.1(11) . . . . ?
C51A C46A C47A C48A -1.9(10) . . . . ?
C2A C3A C4A C7A -176.8(4) . . . . ?
C2A C3A C4A C5A -0.1(7) . . . . ?
C53A C48A C49A C50A 33.9(7) . . . . ?
C53A C51A C50A C49A -37.2(7) . . . . ?
C49A C48A C53A C51A -55.0(7) . . . . ?
C49A C48A C53A C54A -171.7(6) . . . . ?
C49A C48A C53A C55A 63.1(9) . . . . ?
C50A C51A C53A C48A 55.8(7) . . . . ?
C50A C51A C53A C54A 173.2(7) . . . . ?
C50A C51A C53A C55A -62.2(9) . . . . ?
F35 C115 C116 F37 -58.5(15) . . . . ?
F35 C115 C116 F38 -177.3(11) . . . . ?
F35 C115 C116 C117 59.6(15) . . . . ?
F35 C115 C118 O4A -133.0(15) . . . . ?
F35 C115 C118 C127 35(3) . . . . ?
F36 C115 C116 F37 -168.9(12) . . . . ?
F36 C115 C116 F38 72.3(13) . . . . ?
F36 C115 C116 C117 -50.8(15) . . . . ?
F36 C115 C118 O4A -15(2) . . . . ?
F36 C115 C118 C127 153(2) . . . . ?
F37 C116 C117 F39 -174.7(12) . . . . ?
F37 C116 C117 F40 67.6(15) . . . . ?
F37 C116 C117 F41 -57.9(15) . . . . ?
F38 C116 C117 F39 -55.3(15) . . . . ?
F38 C116 C117 F40 -173.1(12) . . . . ?
F38 C116 C117 F41 61.4(14) . . . . ?
C115 C116 C117 F39 67.0(16) . . . . ?
C115 C116 C117 F40 -50.8(17) . . . . ?
C115 C116 C117 F41 -176.2(12) . . . . ?
C115 C118 C127 C126 13(3) . . . . ?
C115 C118 C127 C128 -168(2) . . . . ?
C116 C115 C118 O4A 106.8(17) . . . . ?
C116 C115 C118 C127 -86(3) . . . . ?
C118 C115 C116 F37 63.5(15) . . . . ?
C118 C115 C116 F38 -55.4(15) . . . . ?
C118 C115 C116 C117 -178.5(11) . . . . ?
C118 C127 C128 O5A -7(4) . . . . ?
C118 C127 C128 C125 -179(2) . . . . ?
C119 C120 C125 C121 30.9(15) . . . . ?
C119 C120 C125 C124 158.6(19) . . . . ?
C119 C120 C125 C128 -72.1(15) . . . . ?
C119 C126 C127 C118 109(2) . . . . ?
C119 C126 C127 C128 -70.3(16) . . . . ?
C120 C119 C126 C121 -35.8(13) . . . . ?
C120 C119 C126 C127 65.1(13) . . . . ?
C120 C125 C128 O5A -102(2) . . . . ?
C120 C125 C128 C127 70.5(19) . . . . ?
C121 C125 C128 O5A 153(2) . . . . ?
C121 C125 C128 C127 -34.5(19) . . . . ?
C121 C126 C127 C118 -146.0(19) . . . . ?
C121 C126 C127 C128 34.7(19) . . . . ?
C122 C121 C125 C120 66.1(16) . . . . ?
C122 C121 C125 C124 -65(2) . . . . ?
C122 C121 C125 C128 172.0(15) . . . . ?
C122 C121 C126 C119 -64.0(18) . . . . ?
C122 C121 C126 C127 -169.4(17) . . . . ?
C123 C121 C125 C120 -168.0(13) . . . . ?
C123 C121 C125 C124 61(2) . . . . ?
C123 C121 C125 C128 -62.2(17) . . . . ?
C123 C121 C126 C119 172.0(12) . . . . ?
C123 C121 C126 C127 66.7(15) . . . . ?
C124 C125 C128 O5A 30(3) . . . . ?
C124 C125 C128 C127 -157(2) . . . . ?
C125 C121 C126 C119 53.0(12) . . . . ?
C125 C121 C126 C127 -52.4(14) . . . . ?
C126 C119 C120 C125 2.2(15) . . . . ?
C126 C121 C125 C120 -51.2(14) . . . . ?
C126 C121 C125 C124 178(2) . . . . ?
C126 C121 C125 C128 54.6(15) . . . . ?
C126 C127 C128 O5A 172(2) . . . . ?
C126 C127 C128 C125 0(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 1.430
_oxdiff_exptl_absorpt_empirical_full_min 0.759
####################################################################### 
# 
# 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_exp_9694_auto
_database_code_depnum_ccdc_archive 'CCDC 2207711'
loop_
_audit_author_name
_audit_author_address
'Li-Rong Lin'
;Xiamen University
China
;
_audit_update_record             
;
2022-09-16 deposited with the CCDC.	2023-01-02 downloaded from the CCDC.
;
_audit_creation_date             2022-09-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H52 F17 La N4 O7, H2 O'
_chemical_formula_sum            'C57 H54 F17 La N4 O8'
_chemical_formula_weight         1384.95
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'La F18 O15 C60 N12'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 '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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   29.7500(6)
_cell_length_b                   20.1395(5)
_cell_length_c                   20.6309(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.312(2)
_cell_angle_gamma                90
_cell_volume                     11735.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17836
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.1910
_cell_measurement_theta_min      2.6840
_shelx_estimated_absorpt_T_max   0.351
_shelx_estimated_absorpt_T_min   0.177
_exptl_absorpt_coefficient_mu    6.616
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5584
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40377
_diffrn_reflns_point_group_measured_fraction_full 0.814
_diffrn_reflns_point_group_measured_fraction_max 0.748
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.453
_diffrn_reflns_theta_min         2.695
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -43.00   0.50    5.00    --  -43.09-173.00  79.00  158
  2  ω    -80.00 -53.00   0.50    5.00    --  -43.09 114.00 -49.00   54
  3  ω    -43.00  -6.00   0.50    5.00    --  -43.09 114.00 -49.00   74
  4  ω     34.00  59.00   0.50    5.00    --   43.09-114.00-140.00   50
  5  ω   -155.00 -77.00   0.50   20.00    --  -96.00-114.00-140.00  156
  6  ω   -102.00 -77.00   0.50   20.00    --  -96.00 173.00  90.00   50
  7  ω     54.00 112.00   0.50   20.00    --  109.59-114.00-140.00  116
  8  ω    113.00 151.00   0.50   20.00    --  109.59-173.00  79.00   76
  9  ω   -118.00 -19.00   0.50    5.00    --  -43.09 -57.00 -60.00  198
 10  ω    -69.00 -44.00   0.50    5.00    --  -43.09-178.00 -30.00   50
 11  ω    -99.00 -70.00   0.50    5.00    --  -43.09-178.00 -30.00   58
 12  ω     15.00  40.00   0.50    5.00    --   43.09 -37.00  90.00   50
 13  ω    -35.00  -3.00   0.50    5.00    --   43.09 -37.00  90.00   64
 14  ω    -91.00 -21.00   0.50   20.00    --  -96.00 125.00 -30.00  140
 15  ω    -47.00 -19.00   0.50   20.00    --  -96.00  45.00  90.00   56
 16  ω    -47.00 -19.00   0.50   20.00    --  -96.00  45.00 -90.00   56
 17  ω    -46.00 -19.00   0.50   20.00    --  -96.00  45.00-180.00   54
 18  ω    -50.00 -19.00   0.50   20.00    --  -96.00  45.00 150.00   62
 19  ω    -70.00 -29.00   0.50   20.00    --  -96.00  61.00 120.00   82
 20  ω    -49.00 -21.00   0.50   20.00    --  -96.00  61.00  60.00   56
 21  ω    -48.00 -19.00   0.50   20.00    --  -96.00  45.00  60.00   58
 22  ω    -51.00 -23.00   0.50   20.00    --  -96.00  45.00 -60.00   56
 23  ω    -50.00 -21.00   0.50   20.00    --  -96.00  45.00 120.00   58
 24  ω    -50.00 -20.00   0.50   20.00    --  -96.00  45.00-120.00   60
 25  ω     48.00  99.00   0.50   20.00    --  109.59 -94.00-120.00  102
 26  ω     36.00  61.00   0.50   20.00    --  109.59 -61.00-120.00   50
 27  ω     43.00  70.00   0.50   20.00    --  109.59 -61.00   0.00   54
 28  ω     95.00 167.00   0.50   20.00    --  109.59 125.00 -30.00  144
 29  ω     36.00  61.00   0.50   20.00    --  109.59 -61.00 -90.00   50
 30  ω     37.00  64.00   0.50   20.00    --  109.59 -61.00  90.00   54
 31  ω     36.00  77.00   0.50   20.00    --  109.59 -77.00 -90.00   82
 32  ω    114.00 139.00   0.50   20.00    --  109.59 114.00 -49.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0479598000
_diffrn_orient_matrix_UB_12      -0.0067505000
_diffrn_orient_matrix_UB_13      0.0566114000
_diffrn_orient_matrix_UB_21      -0.0086691000
_diffrn_orient_matrix_UB_22      -0.0751109000
_diffrn_orient_matrix_UB_23      0.0042973000
_diffrn_orient_matrix_UB_31      0.0244867000
_diffrn_orient_matrix_UB_32      -0.0129793000
_diffrn_orient_matrix_UB_33      -0.0543782000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.564
_reflns_Friedel_fraction_full    0.626
_reflns_Friedel_fraction_max     0.556
_reflns_number_gt                15710
_reflns_number_total             18230
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.410
_refine_diff_density_min         -1.820
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 4881 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1832
_refine_ls_number_reflns         18230
_refine_ls_number_restraints     2483
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.047
_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)+(0.0919P)²+15.4408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1588
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 F41-F40
 2.15 with sigma of 0.04
 F39-F40
 2.15 with sigma of 0.04
 F37-F38
 2.2 with sigma of 0.04
 F13A-F12A
 2.15 with sigma of 0.04
 F14A-F12A
 2.15 with sigma of 0.04
 F39-F41
 2.15 with sigma of 0.04
 F14A-F13A
 2.15 with sigma of 0.04
 O4A-C42A \\sim O4A-C118
 with sigma of 0.02
 F13A-F14A \\sim F39-F40
 with sigma of 0.04
 F9A-C43A \\sim F35-C115
 with sigma of 0.02
 F14A-F12A \\sim F40-F41
 with sigma of 0.04
 F14A-C45A \\sim F40-C117
 with sigma of 0.02
 F14A-C44A \\sim F40-C116
 with sigma of 0.04
 F10A-C45A \\sim F38-C117
 with sigma of 0.04
 F39-C117 \\sim F40-C117 \\sim F41-C117
 with sigma of 0.01
 F15-C57 \\sim F47-C57
 with sigma of 0.02
 F8A-C43A \\sim F36-C115
 with sigma of 0.02
 F11A-C44A \\sim F37-C116
 with sigma of 0.02
 F10A-C44A \\sim F38-C116
 with sigma of 0.02
 F13A-C44A \\sim F39-C116
 with sigma of 0.04
 F13A-C45A \\sim F39-C117
 with sigma of 0.02
 C51A-C43A \\sim C51A-C115
 with sigma of 0.04
 C42A-C51A \\sim C118-C51A
 with sigma of 0.02
 C42A-C43A \\sim C118-C115
 with sigma of 0.02
 C43A-C44A \\sim C115-C116
 with sigma of 0.02
 C57A-F15A \\sim C57A-F42
 with sigma of 0.02
 F17-C57 \\sim F46-C57
 with sigma of 0.02
 F16-C57 \\sim F45-C57
 with sigma of 0.02
 F10A-C43A \\sim F38-C115
 with sigma of 0.04
 F12A-C45A \\sim F41-C117
 with sigma of 0.02
 C44A-C45A \\sim C116-C117
 with sigma of 0.02
 F13A-F12A \\sim F39-F41
 with sigma of 0.04
 C42A-C44A \\sim C118-C116
 with sigma of 0.04
 O4A-C43A \\sim O4A-C115
 with sigma of 0.04
 F9A-F8A \\sim F35-F36
 with sigma of 0.04
 C43A-C45A \\sim C115-C117
 with sigma of 0.04
 F9A-C42A \\sim F35-C118
 with sigma of 0.04
 F9A-C44A \\sim F35-C116
 with sigma of 0.04
 F12A-C44A \\sim F41-C116
 with sigma of 0.04
 F8A-C42A \\sim F36-C118
 with sigma of 0.04
 F8A-C44A \\sim F36-C116
 with sigma of 0.04
 F16A-C57A \\sim F43-C57A
 with sigma of 0.02
 C57A-F17A \\sim C57A-F44
 with sigma of 0.02
 F11A-F10A \\sim F37-F38
 with sigma of 0.04
 F11A-C43A \\sim F37-C115
 with sigma of 0.04
 F11A-C45A \\sim F37-C117
 with sigma of 0.04
 C51A-C46A \\sim C127-C128
 with sigma of 0.02
 C51A-C50A \\sim C127-C126
 with sigma of 0.02
 C51A-C118 \\sim C127-C118
 with sigma of 0.02
 C47A-C54A \\sim C125-C123
 with sigma of 0.04
 C46A-C47A \\sim C128-C125
 with sigma of 0.02
 C50A-C54A \\sim C126-C123
 with sigma of 0.04
 C47A-C52A \\sim C125-C124
 with sigma of 0.02
 C47A-C53A \\sim C125-C121
 with sigma of 0.02
 C47A-C48A \\sim C125-C120
 with sigma of 0.02
 C50A-C53A \\sim C126-C121
 with sigma of 0.02
 C47A-C49A \\sim C125-C119
 with sigma of 0.04
 C50A-C49A \\sim C126-C119
 with sigma of 0.02
 C52A-C53A \\sim C124-C121
 with sigma of 0.04
 C50A-C48A \\sim C126-C120
 with sigma of 0.04
 C54A-C53A \\sim C123-C121
 with sigma of 0.02
 C53A-C48A \\sim C121-C120
 with sigma of 0.04
 C55A-C53A \\sim C122-C121
 with sigma of 0.02
 O5A-C46A \\sim O5A-C128
 with sigma of 0.02
 C47A-C50A \\sim C125-C126
 with sigma of 0.04
 C47A-C55A \\sim C125-C122
 with sigma of 0.04
 C48A-C49A \\sim C120-C119
 with sigma of 0.02
 C52A-C48A \\sim C124-C120
 with sigma of 0.04
 O5A-C51A \\sim O5A-C127
 with sigma of 0.04
 C50A-C55A \\sim C126-C122
 with sigma of 0.04
 O5A-C47A \\sim O5A-C125
 with sigma of 0.04
 C50A-C118 \\sim C126-C118
 with sigma of 0.04
 C42A-C46A \\sim C42A-C128
 with sigma of 0.04
 C42A-C50A \\sim C42A-C126
 with sigma of 0.04
 C54A-C55A \\sim C123-C122
 with sigma of 0.04
 C51A-C47A \\sim C127-C125
 with sigma of 0.04
 C51A-C53A \\sim C127-C121
 with sigma of 0.04
 C51A-C49A \\sim C127-C119
 with sigma of 0.04
 C53A-C49A \\sim C121-C119
 with sigma of 0.04
 C46A-C52A \\sim C128-C124
 with sigma of 0.04
 C46A-C50A \\sim C128-C126
 with sigma of 0.04
 C46A-C53A \\sim C128-C121
 with sigma of 0.04
 C46A-C48A \\sim C128-C120
 with sigma of 0.04
 C42A-C51A \\sim C42A-C127
 with sigma of 0.02
 C46A-C118 \\sim C128-C118
 with sigma of 0.04
 F14A-C45A \\sim F13A-C45A \\sim F12A-C45A
 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(F13A) \\sim Ueq, Uanis(F40) \\sim Ueq: with sigma of 0.004 and sigma for
terminal atoms of 0.008
5. Others
 Sof(F35)=Sof(F36)=Sof(F37)=Sof(F38)=Sof(F39)=Sof(F40)=Sof(C115)=Sof(F41)=
 Sof(C116)=Sof(C117)=Sof(C118)=1-FVAR(1)
 Sof(F9A)=Sof(F8A)=Sof(F11A)=Sof(F10A)=Sof(F13A)=Sof(C42A)=Sof(F14A)=Sof(C43A)=
 Sof(F12A)=Sof(C44A)=Sof(C45A)=FVAR(1)
 Sof(F42)=Sof(F43)=Sof(F44)=1-FVAR(2)
 Sof(F16A)=Sof(F17A)=Sof(F15A)=FVAR(2)
 Sof(F45)=Sof(F46)=Sof(F47)=1-FVAR(3)
 Sof(F17)=Sof(F15)=Sof(F16)=FVAR(3)
 Sof(C119)=Sof(H11B)=Sof(H11C)=Sof(C120)=Sof(H12A)=Sof(H12B)=Sof(C121)=
 Sof(C122)=Sof(H12C)=Sof(H12D)=Sof(H12E)=Sof(C123)=Sof(H12F)=Sof(H12G)=
 Sof(H12H)=Sof(C124)=Sof(H12I)=Sof(H12J)=Sof(H12K)=Sof(C125)=Sof(C126)=
 Sof(H126)=Sof(C127)=Sof(C128)=1-FVAR(4)
 Sof(C51A)=Sof(C46A)=Sof(C47A)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C50A)=Sof(H50A)=Sof(C54A)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55A)=
 Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C53A)=Sof(C48A)=Sof(H48A)=Sof(H48B)=
 Sof(C49A)=Sof(H49A)=Sof(H49B)=FVAR(4)
6.a Riding coordinates:
 OWA(HWAA,HWAB)
6.b Free rotating group:
 OW(HWA,HWB)
6.c Ternary CH refined with riding coordinates:
 C36A(H36A), C50(H50), C36(H36), C50A(H50A), C126(H126)
6.d Secondary CH2 refined with riding coordinates:
 C16(H16C,H16D), C35A(H35A,H35B), C22(H22A,H22B), C34A(H34A,H34B), C34(H34C,
 H34D), C48(H48C,H48D), C35(H35C,H35D), C16A(H16A,H16B), C49(H49C,H49D),
 C48A(H48A,H48B), C49A(H49A,H49B), C119(H11B,H11C), C120(H12A,H12B), C58(H58A,
 H58B)
6.e Aromatic/amide H refined with riding coordinates:
 N4(H4), C11(H11), N4A(H4A), C13A(H13A), C27A(H27A), C24(H24), C20(H20),
 C7A(H7A), C1(H1), C10A(H10A), C6(H6), C8A(H8A), C21(H21), C21A(H21A), C18(H18),
  C14A(H14A), C14(H14), C3A(H3A), C26A(H26A), C10(H10), C7(H7), C25(H25),
 C8(H8), C5A(H5A), C3(H3), C19A(H19A), C13(H13), C2(H2), C18A(H18A), C11A(H11A),
  C5(H5), C2A(H2A), C24A(H24A), C25A(H25A), C19(H19), C26(H26), C1A(H1A),
 C20A(H20A), C27(H27), C6A(H6A)
6.f Idealised Me refined as rotating group:
 C54(H54D,H54E,H54F), C55(H55D,H55E,H55F), C40A(H40A,H40B,H40C), C41(H41D,H41E,
 H41F), C52(H52D,H52E,H52F), C40(H40D,H40E,H40F), C41A(H41A,H41B,H41C),
 C39A(H39A,H39B,H39C), C39(H39D,H39E,H39F), C52A(H52A,H52B,H52C), C54A(H54A,
 H54B,H54C), C55A(H55A,H55B,H55C), C122(H12C,H12D,H12E), C123(H12F,H12G,H12H),
 C124(H12I,H12J,H12K)
;
_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
La1 La 0.24759(2) 0.85774(3) -0.04091(2) 0.04140(15) Uani 1 1 d . U . . .
La2 La 0.24806(2) 0.62853(3) 0.44878(2) 0.04705(17) Uani 1 1 d . U . . .
F1A F 0.2313(2) 0.4691(4) 0.6212(3) 0.0564(15) Uani 1 1 d . U . . .
F2A F 0.1637(2) 0.4214(3) 0.5727(3) 0.0595(14) Uani 1 1 d . U . . .
F2 F 0.1748(2) 1.0677(4) 0.0953(3) 0.0620(15) Uani 1 1 d . U . . .
N3A N 0.2757(3) 0.6961(6) 0.5693(4) 0.0555(16) Uani 1 1 d . U . . .
F1 F 0.2439(2) 1.0223(4) 0.1327(3) 0.0613(15) Uani 1 1 d . U . . .
O1A O 0.1750(3) 0.6816(4) 0.4662(4) 0.0534(14) Uani 1 1 d . U . . .
O3 O 0.1717(2) 0.9180(4) -0.1061(3) 0.0519(14) Uani 1 1 d . U . . .
F4A F 0.1204(3) 0.5452(5) 0.5835(4) 0.088(2) Uani 1 1 d . U . . .
F3A F 0.1899(3) 0.5800(4) 0.6435(4) 0.081(2) Uani 1 1 d . U . . .
O6 O 0.2709(3) 0.9401(5) -0.1102(4) 0.0612(17) Uani 1 1 d . U . . .
F3 F 0.2152(3) 0.9179(4) 0.1756(4) 0.084(2) Uani 1 1 d . U . . .
O2 O 0.2260(2) 0.9380(4) 0.0333(3) 0.0477(14) Uani 1 1 d . U . . .
OWA O 0.2903(3) 0.4279(5) 0.5152(5) 0.074(3) Uani 1 1 d . . . . .
HWAA H 0.297476 0.437709 0.478580 0.112 Uiso 1 1 d R U . . .
HWAB H 0.260186 0.436749 0.504580 0.112 Uiso 1 1 d R U . . .
O5A O 0.3204(3) 0.5794(5) 0.5316(4) 0.0577(15) Uani 1 1 d D U . . .
O4A O 0.3198(3) 0.6832(4) 0.4352(4) 0.0553(15) Uani 1 1 d D U . . .
F10 F 0.4350(3) 0.8186(5) -0.0859(4) 0.093(3) Uani 1 1 d . U . . .
F17 F 0.3622(4) 0.9445(9) -0.1632(8) 0.094(4) Uani 0.779(17) 1 d D U P A 1
F9 F 0.3618(3) 0.6907(5) -0.0673(6) 0.110(3) Uani 1 1 d . U . . .
F8 F 0.4285(4) 0.7219(5) 0.0027(6) 0.112(3) Uani 1 1 d . U . . .
F6A F 0.1193(3) 0.4532(5) 0.6690(4) 0.104(3) Uani 1 1 d . U . . .
O2A O 0.2224(2) 0.5479(4) 0.5189(3) 0.0510(14) Uani 1 1 d . U . . .
N4 N 0.1918(3) 0.6983(5) -0.0380(4) 0.0480(16) Uani 1 1 d . U . . .
H4 H 0.181554 0.657103 -0.044401 0.058 Uiso 1 1 calc R U . . .
N2 N 0.2363(3) 0.7171(5) -0.0455(4) 0.0471(13) Uani 1 1 d . U . . .
F5A F 0.1913(3) 0.4593(6) 0.7227(4) 0.103(3) Uani 1 1 d . U . . .
O5 O 0.3221(2) 0.9086(4) 0.0395(4) 0.0559(15) Uani 1 1 d . U . . .
F9A F 0.3632(4) 0.7164(7) 0.3509(5) 0.068(2) Uani 0.678(7) 1 d D U P B 1
O3A O 0.1756(3) 0.5667(4) 0.3769(3) 0.0583(16) Uani 1 1 d . U . . .
F6 F 0.1723(4) 0.9559(5) 0.2601(4) 0.102(3) Uani 1 1 d . U . . .
O1 O 0.1754(2) 0.8055(4) -0.0222(4) 0.0498(14) Uani 1 1 d . U . . .
F4 F 0.1416(3) 0.9360(6) 0.1209(4) 0.112(3) Uani 1 1 d . U . . .
F7A F 0.1452(4) 0.5402(5) 0.7252(4) 0.101(3) Uani 1 1 d . U . . .
O6A O 0.2743(3) 0.5467(5) 0.3814(4) 0.0705(18) Uani 1 1 d . U . . .
C16 C 0.2399(4) 0.6902(6) -0.1106(5) 0.0496(18) Uani 1 1 d . U . . .
H16C H 0.225779 0.645206 -0.117648 0.060 Uiso 1 1 calc R U . . .
H16D H 0.273858 0.685562 -0.106454 0.060 Uiso 1 1 calc R U . . .
O4 O 0.3177(2) 0.8008(4) -0.0544(4) 0.0550(15) Uani 1 1 d . U . . .
F15 F 0.2968(5) 0.8924(6) -0.2098(6) 0.090(3) Uani 0.779(17) 1 d D U P A 1
N2A N 0.2385(3) 0.7686(5) 0.4469(4) 0.0531(14) Uani 1 1 d . U . . .
C23 C 0.2774(4) 0.7223(7) 0.0796(5) 0.0548(19) Uani 1 1 d . U . . .
F8A F 0.4285(4) 0.6638(6) 0.4047(6) 0.061(2) Uani 0.678(7) 1 d D U P B 1
C4 C -0.0312(4) 0.6985(7) 0.1706(5) 0.057(2) Uani 1 1 d . U . . .
C12 C 0.1259(3) 0.7240(6) 0.0044(5) 0.0472(18) Uani 1 1 d . U . . .
C17 C 0.2161(4) 0.7318(6) -0.1725(5) 0.0482(18) Uani 1 1 d . U . . .
N1A N 0.2156(3) 0.6902(6) 0.3280(4) 0.0563(17) Uani 1 1 d . U . . .
O7A O 0.3142(5) 0.4519(7) 0.3986(6) 0.102(3) Uani 1 1 d . U . . .
N3 N 0.2765(3) 0.7877(6) 0.0781(4) 0.0518(15) Uani 1 1 d . U . . .
C11 C 0.1169(4) 0.6583(6) 0.0171(5) 0.055(2) Uani 1 1 d . U . . .
H11 H 0.133812 0.623380 0.004241 0.065 Uiso 1 1 calc R U . . .
C28 C 0.1909(4) 0.9732(6) 0.0326(5) 0.0501(19) Uani 1 1 d . U . . .
N4A N 0.1948(3) 0.7872(6) 0.4560(4) 0.0537(17) Uani 1 1 d . U . . .
H4A H 0.185210 0.828752 0.450689 0.064 Uiso 1 1 calc R U . . .
N1 N 0.2125(3) 0.7966(5) -0.1636(4) 0.0497(15) Uani 1 1 d . U . . .
C13A C 0.1050(4) 0.7144(7) 0.5220(5) 0.055(2) Uani 1 1 d . U . . .
H13A H 0.110381 0.668966 0.514344 0.066 Uiso 1 1 calc R U . . .
F5 F 0.2120(4) 1.0401(5) 0.2443(4) 0.103(3) Uani 1 1 d . U . . .
F11A F 0.3808(4) 0.8049(6) 0.4582(6) 0.075(3) Uani 0.678(7) 1 d D U P B 1
F11 F 0.3688(4) 0.7849(7) -0.1551(5) 0.122(4) Uani 1 1 d . U . . .
F16A F 0.2949(9) 0.5096(13) 0.2521(9) 0.107(5) Uani 0.537(14) 1 d D U P C 1
C27A C 0.2813(4) 0.6641(7) 0.6285(5) 0.057(2) Uani 1 1 d . U . . .
H27A H 0.277187 0.617280 0.627803 0.068 Uiso 1 1 calc R U . . .
F7 F 0.1397(4) 1.0394(6) 0.1980(4) 0.122(4) Uani 1 1 d . U . . .
O7 O 0.3105(5) 1.0343(6) -0.1085(6) 0.098(3) Uani 1 1 d . U . . .
C9 C 0.0576(4) 0.6936(7) 0.0681(5) 0.057(2) Uani 1 1 d . U . . .
C15 C 0.1660(3) 0.7472(6) -0.0204(5) 0.0454(17) Uani 1 1 d . U . . .
C24 C 0.2828(4) 0.6865(8) 0.1392(6) 0.066(2) Uani 1 1 d . U . . .
H24 H 0.279920 0.639485 0.137488 0.080 Uiso 1 1 calc R U . . .
C35A C 0.1125(4) 0.3987(7) 0.4011(5) 0.060(2) Uani 1 1 d . U . . .
H35A H 0.087197 0.364989 0.394087 0.072 Uiso 1 1 calc R U . . .
H35B H 0.143412 0.378143 0.425263 0.072 Uiso 1 1 calc R U . . .
OW O 0.2958(4) 1.0589(5) 0.0151(5) 0.076(3) Uani 1 1 d G . . . .
HWA H 0.299391 1.045614 -0.023052 0.113 Uiso 1 1 d G U . . .
HWB H 0.295816 1.022488 0.037899 0.113 Uiso 1 1 d G U . . .
C54 C 0.4356(4) 0.9665(9) 0.0216(6) 0.078(3) Uani 1 1 d . U . . .
H54D H 0.403041 0.959523 -0.008196 0.117 Uiso 1 1 calc R U . . .
H54E H 0.457762 0.953894 -0.002768 0.117 Uiso 1 1 calc R U . . .
H54F H 0.440084 1.013499 0.034455 0.117 Uiso 1 1 calc R U . . .
C20 C 0.1821(4) 0.8122(7) -0.2840(5) 0.062(2) Uani 1 1 d . U . . .
H20 H 0.171214 0.840888 -0.322307 0.074 Uiso 1 1 calc R U . . .
C29 C 0.1974(4) 1.0091(6) 0.1016(5) 0.0542(17) Uani 1 1 d . U . . .
C7A C 0.0011(4) 0.7791(7) 0.6220(5) 0.060(2) Uani 1 1 d . U . . .
H7A H -0.001741 0.734640 0.605739 0.072 Uiso 1 1 calc R U . . .
C1 C -0.0848(4) 0.6767(7) 0.2573(6) 0.064(2) Uani 1 1 d . U . . .
H1 H -0.103328 0.669209 0.286615 0.077 Uiso 1 1 calc R U . . .
F10A F 0.4472(4) 0.7533(7) 0.5080(6) 0.085(3) Uani 0.678(7) 1 d D U P B 1
C37 C 0.1500(4) 0.9823(6) -0.0208(5) 0.055(2) Uani 1 1 d . U . . .
C36A C 0.1029(4) 0.4592(6) 0.4401(5) 0.0566(19) Uani 1 1 d . U . . .
H36A H 0.092064 0.448910 0.480244 0.068 Uiso 1 1 calc R U . . .
C53 C 0.4448(4) 0.9237(8) 0.0863(6) 0.073(2) Uani 1 1 d . U . . .
C22 C 0.2736(4) 0.6868(7) 0.0122(5) 0.055(2) Uani 1 1 d . U . . .
H22A H 0.304424 0.689478 0.003366 0.066 Uiso 1 1 calc R U . . .
H22B H 0.266235 0.639268 0.016004 0.066 Uiso 1 1 calc R U . . .
C23A C 0.2790(4) 0.7627(7) 0.5701(5) 0.057(2) Uani 1 1 d . U . . .
C30 C 0.1823(5) 0.9656(7) 0.1523(6) 0.0668(19) Uani 1 1 d . U . . .
C10A C 0.0883(4) 0.8455(7) 0.5432(6) 0.064(2) Uani 1 1 d . U . . .
H10A H 0.082833 0.890984 0.550328 0.077 Uiso 1 1 calc R U . . .
C33 C 0.0943(4) 0.9724(7) -0.1308(6) 0.064(2) Uani 1 1 d . U . . .
C56A C 0.3014(6) 0.5053(8) 0.3713(7) 0.074(2) Uani 1 1 d . U . . .
C46 C 0.3648(4) 0.8943(7) 0.0561(5) 0.060(2) Uani 1 1 d . U . . .
C6 C -0.0881(5) 0.7341(8) 0.2242(7) 0.069(3) Uani 1 1 d . U . . .
H6 H -0.109292 0.767208 0.229965 0.082 Uiso 1 1 calc R U . . .
F13 F 0.4041(5) 0.6640(8) -0.1601(9) 0.180(5) Uani 1 1 d . U . . .
C8A C 0.0310(4) 0.8178(7) 0.6034(6) 0.060(2) Uani 1 1 d . U . . .
H8A H 0.031730 0.863412 0.615400 0.072 Uiso 1 1 calc R U . . .
C21 C 0.1950(4) 0.8369(6) -0.2185(5) 0.055(2) Uani 1 1 d . U . . .
H21 H 0.191623 0.883046 -0.211615 0.066 Uiso 1 1 calc R U . . .
C21A C 0.1980(4) 0.6521(7) 0.2719(5) 0.060(2) Uani 1 1 d . U . . .
H21A H 0.198316 0.605159 0.276555 0.072 Uiso 1 1 calc R U . . .
F12 F 0.4718(4) 0.6981(9) -0.0905(9) 0.183(5) Uani 1 1 d . U . . .
C18 C 0.2018(4) 0.7033(7) -0.2376(5) 0.054(2) Uani 1 1 d . U . . .
H18 H 0.203488 0.656725 -0.243514 0.065 Uiso 1 1 calc R U . . .
F13A F 0.4744(4) 0.7778(7) 0.3941(8) 0.097(3) Uani 0.678(7) 1 d D U P B 1
F14 F 0.4460(5) 0.7393(9) -0.1830(8) 0.174(4) Uani 1 1 d . U . . .
C14A C 0.0718(4) 0.7318(7) 0.5543(5) 0.057(2) Uani 1 1 d . U . . .
H14A H 0.054926 0.697708 0.568491 0.068 Uiso 1 1 calc R U . . .
C51 C 0.3869(3) 0.8441(8) 0.0274(6) 0.065(2) Uani 1 1 d . U . . .
C14 C 0.0655(4) 0.7597(7) 0.0524(5) 0.058(2) Uani 1 1 d . U . . .
H14 H 0.047228 0.794185 0.062950 0.070 Uiso 1 1 calc R U . . .
C33A C 0.1013(4) 0.5042(6) 0.3381(5) 0.0602(19) Uani 1 1 d . U . . .
C3A C -0.0235(4) 0.8568(8) 0.7004(6) 0.070(2) Uani 1 1 d . U . . .
H3A H -0.001627 0.889227 0.695342 0.085 Uiso 1 1 calc R U . . .
C26A C 0.2928(4) 0.6970(8) 0.6902(6) 0.068(3) Uani 1 1 d . U . . .
H26A H 0.299425 0.672847 0.731722 0.082 Uiso 1 1 calc R U . . .
C37A C 0.1482(4) 0.5020(6) 0.4556(5) 0.0509(19) Uani 1 1 d . U . . .
C12A C 0.1302(4) 0.7636(7) 0.5010(5) 0.0532(19) Uani 1 1 d . U . . .
C10 C 0.0829(4) 0.6438(7) 0.0488(5) 0.057(2) Uani 1 1 d . U . . .
H10 H 0.077042 0.598767 0.057237 0.068 Uiso 1 1 calc R U . . .
F16 F 0.3058(5) 0.9911(7) -0.2386(5) 0.088(3) Uani 0.779(17) 1 d D U P A 1
C7 C -0.0011(4) 0.7142(7) 0.1274(5) 0.060(2) Uani 1 1 d . U . . .
H7 H -0.001399 0.759217 0.113556 0.072 Uiso 1 1 calc R U . . .
C56 C 0.2968(5) 0.9784(7) -0.1288(6) 0.066(2) Uani 1 1 d . U . . .
C42A C 0.3640(5) 0.6641(9) 0.4538(8) 0.054(2) Uani 0.678(7) 1 d D U P B 1
C25 C 0.2924(5) 0.7191(8) 0.2008(6) 0.072(3) Uani 1 1 d . U . . .
H25 H 0.298402 0.695493 0.242554 0.086 Uiso 1 1 calc R U . . .
C32 C 0.1434(4) 0.9526(6) -0.0869(5) 0.0528(19) Uani 1 1 d . U . . .
C47 C 0.4024(4) 0.9239(9) 0.1147(6) 0.075(2) Uani 1 1 d . U . . .
C30A C 0.1634(4) 0.5241(6) 0.6230(5) 0.0560(18) Uani 1 1 d . U . . .
C57A C 0.3256(6) 0.5225(8) 0.3174(7) 0.085(3) Uani 1 1 d D U . . .
C8 C 0.0250(4) 0.6751(7) 0.1065(5) 0.058(2) Uani 1 1 d . U . . .
H8 H 0.023418 0.629301 0.116617 0.070 Uiso 1 1 calc R U . . .
C15A C 0.1684(4) 0.7407(7) 0.4727(5) 0.0502(18) Uani 1 1 d . U . . .
C50 C 0.4396(4) 0.8478(9) 0.0703(7) 0.080(2) Uani 1 1 d . U . . .
H50 H 0.462257 0.829253 0.047921 0.096 Uiso 1 1 calc R U . . .
C36 C 0.1037(4) 1.0185(7) -0.0280(6) 0.066(2) Uani 1 1 d . U . . .
H36 H 0.106114 1.054354 0.006484 0.079 Uiso 1 1 calc R U . . .
C5A C -0.0609(4) 0.7512(7) 0.6740(6) 0.060(2) Uani 1 1 d . U . . .
H5A H -0.065264 0.710312 0.649934 0.072 Uiso 1 1 calc R U . . .
C34A C 0.1125(4) 0.4301(6) 0.3318(5) 0.061(2) Uani 1 1 d . U . . .
H34A H 0.143779 0.424733 0.324996 0.073 Uiso 1 1 calc R U . . .
H34B H 0.088043 0.409231 0.293024 0.073 Uiso 1 1 calc R U . . .
C43 C 0.3891(4) 0.7467(8) -0.0478(9) 0.082(2) Uani 1 1 d . U . . .
C3 C -0.0283(5) 0.6401(8) 0.2055(7) 0.073(3) Uani 1 1 d . U . . .
H3 H -0.007620 0.606283 0.199651 0.088 Uiso 1 1 calc R U . . .
C55 C 0.4923(4) 0.9430(10) 0.1374(7) 0.088(4) Uani 1 1 d . U . . .
H55D H 0.491265 0.989489 0.150812 0.132 Uiso 1 1 calc R U . . .
H55E H 0.517395 0.937234 0.116440 0.132 Uiso 1 1 calc R U . . .
H55F H 0.498868 0.914575 0.177936 0.132 Uiso 1 1 calc R U . . .
F14A F 0.4108(5) 0.8285(8) 0.3478(8) 0.104(4) Uani 0.678(7) 1 d D U P B 1
C32A C 0.1466(4) 0.5308(6) 0.3907(5) 0.055(2) Uani 1 1 d . U . . .
C19A C 0.1788(5) 0.7479(9) 0.1993(6) 0.073(3) Uani 1 1 d . U . . .
H19A H 0.166189 0.767798 0.155563 0.088 Uiso 1 1 calc R U . . .
C44 C 0.4071(5) 0.7665(9) -0.1034(9) 0.091(2) Uani 1 1 d . U . . .
C34 C 0.0610(4) 0.9292(8) -0.0993(6) 0.070(2) Uani 1 1 d . U . . .
H34C H 0.027751 0.929512 -0.129354 0.084 Uiso 1 1 calc R U . . .
H34D H 0.072244 0.882682 -0.091087 0.084 Uiso 1 1 calc R U . . .
C51A C 0.3883(5) 0.6194(11) 0.5037(7) 0.054(2) Uani 0.648(12) 1 d D U P B 1
C13 C 0.0992(4) 0.7753(7) 0.0219(5) 0.053(2) Uani 1 1 d . U . . .
H13 H 0.104497 0.820282 0.012637 0.064 Uiso 1 1 calc R U . . .
C2 C -0.0548(4) 0.6289(8) 0.2493(7) 0.075(3) Uani 1 1 d . U . . .
H2 H -0.052002 0.588091 0.273404 0.090 Uiso 1 1 calc R U . . .
C18A C 0.1974(4) 0.7865(8) 0.2575(6) 0.066(2) Uani 1 1 d . U . . .
H18A H 0.197552 0.833529 0.253871 0.079 Uiso 1 1 calc R U . . .
C29A C 0.1863(4) 0.4819(6) 0.5808(5) 0.0487(17) Uani 1 1 d . U . . .
C42 C 0.3629(4) 0.8007(7) -0.0229(7) 0.067(2) Uani 1 1 d . U . . .
C11A C 0.1207(4) 0.8288(7) 0.5105(6) 0.063(2) Uani 1 1 d . U . . .
H11A H 0.136595 0.862827 0.494405 0.075 Uiso 1 1 calc R U . . .
C9A C 0.0631(4) 0.7964(7) 0.5661(5) 0.058(2) Uani 1 1 d . U . . .
C31A C 0.1566(5) 0.4946(7) 0.6872(6) 0.064(2) Uani 1 1 d . U . . .
C40A C 0.0574(5) 0.5702(7) 0.4075(6) 0.069(3) Uani 1 1 d . U . . .
H40A H 0.045492 0.564967 0.446453 0.103 Uiso 1 1 calc R U . . .
H40B H 0.033428 0.592363 0.370071 0.103 Uiso 1 1 calc R U . . .
H40C H 0.086384 0.596948 0.421292 0.103 Uiso 1 1 calc R U . . .
C5 C -0.0610(4) 0.7464(7) 0.1812(6) 0.064(2) Uani 1 1 d . U . . .
H5 H -0.063274 0.788210 0.159030 0.077 Uiso 1 1 calc R U . . .
C41 C 0.0844(5) 0.9628(8) -0.2072(6) 0.073(3) Uani 1 1 d . U . . .
H41D H 0.107354 0.988219 -0.222257 0.109 Uiso 1 1 calc R U . . .
H41E H 0.052289 0.978376 -0.231646 0.109 Uiso 1 1 calc R U . . .
H41F H 0.086999 0.915577 -0.216914 0.109 Uiso 1 1 calc R U . . .
C38 C 0.0895(4) 1.0430(7) -0.1027(6) 0.069(2) Uani 1 1 d . U . . .
C2A C -0.0506(4) 0.8696(8) 0.7434(7) 0.075(3) Uani 1 1 d . U . . .
H2A H -0.046683 0.910313 0.767845 0.090 Uiso 1 1 calc R U . . .
C24A C 0.2886(5) 0.7984(8) 0.6313(6) 0.067(2) Uani 1 1 d . U . . .
H24A H 0.291074 0.845403 0.631621 0.081 Uiso 1 1 calc R U . . .
C46A C 0.3638(5) 0.5822(10) 0.5417(9) 0.054(2) Uani 0.648(12) 1 d D U P B 1
C52 C 0.3901(5) 0.9880(10) 0.1418(8) 0.095(4) Uani 1 1 d . U . . .
H52D H 0.416323 1.001756 0.181731 0.143 Uiso 1 1 calc R U . . .
H52E H 0.361455 0.982021 0.154939 0.143 Uiso 1 1 calc R U . . .
H52F H 0.384457 1.022286 0.106365 0.143 Uiso 1 1 calc R U . . .
C25A C 0.2944(5) 0.7640(8) 0.6907(6) 0.075(3) Uani 1 1 d . U . . .
H25A H 0.299575 0.787397 0.732396 0.090 Uiso 1 1 calc R U . . .
C40 C 0.1241(5) 1.0910(8) -0.1167(7) 0.082(3) Uani 1 1 d . U . . .
H40D H 0.123284 1.133024 -0.093101 0.124 Uiso 1 1 calc R U . . .
H40E H 0.115534 1.099095 -0.165949 0.124 Uiso 1 1 calc R U . . .
H40F H 0.156119 1.072292 -0.100175 0.124 Uiso 1 1 calc R U . . .
C38A C 0.0685(4) 0.5005(7) 0.3834(6) 0.0618(19) Uani 1 1 d . U . . .
C31 C 0.1775(6) 0.9987(9) 0.2151(7) 0.082(2) Uani 1 1 d . U . . .
C19 C 0.1852(4) 0.7451(7) -0.2926(5) 0.063(2) Uani 1 1 d . U . . .
H19 H 0.175808 0.727155 -0.337469 0.076 Uiso 1 1 calc R U . . .
C48 C 0.4164(5) 0.8683(10) 0.1683(6) 0.098(3) Uani 1 1 d . U . . .
H48C H 0.436321 0.886015 0.212855 0.118 Uiso 1 1 calc R U . . .
H48D H 0.387860 0.847488 0.174506 0.118 Uiso 1 1 calc R U . . .
C43A C 0.3932(5) 0.7011(8) 0.4153(7) 0.053(2) Uani 0.678(7) 1 d D U P B 1
C17A C 0.2158(4) 0.7564(7) 0.3207(5) 0.056(2) Uani 1 1 d . U . . .
C41A C 0.0207(4) 0.4650(7) 0.3480(7) 0.072(3) Uani 1 1 d . U . . .
H41A H 0.026907 0.421197 0.331834 0.108 Uiso 1 1 calc R U . . .
H41B H 0.001971 0.491599 0.309194 0.108 Uiso 1 1 calc R U . . .
H41C H 0.003196 0.459609 0.380736 0.108 Uiso 1 1 calc R U . . .
F12A F 0.4574(4) 0.8647(6) 0.4440(8) 0.104(3) Uani 0.678(7) 1 d D U P B 1
C44A C 0.4143(6) 0.7665(9) 0.4456(10) 0.061(2) Uani 0.678(7) 1 d D U P B 1
C39A C 0.0866(5) 0.5435(7) 0.2721(6) 0.071(3) Uani 1 1 d . U . . .
H39A H 0.111924 0.541752 0.251158 0.106 Uiso 1 1 calc R U . . .
H39B H 0.080758 0.589763 0.281759 0.106 Uiso 1 1 calc R U . . .
H39C H 0.057623 0.524318 0.240740 0.106 Uiso 1 1 calc R U . . .
C28A C 0.1854(3) 0.5106(6) 0.5134(5) 0.0470(18) Uani 1 1 d . U . . .
C26 C 0.2929(4) 0.7874(8) 0.1993(5) 0.065(2) Uani 1 1 d . U . . .
H26 H 0.299307 0.811833 0.240575 0.078 Uiso 1 1 calc R U . . .
C35 C 0.0667(4) 0.9666(8) -0.0307(6) 0.073(3) Uani 1 1 d . U . . .
H35C H 0.036509 0.987330 -0.030918 0.088 Uiso 1 1 calc R U . . .
H35D H 0.077478 0.935975 0.008765 0.088 Uiso 1 1 calc R U . . .
C1A C -0.0822(4) 0.8248(8) 0.7506(6) 0.069(3) Uani 1 1 d . U . . .
H1A H -0.101434 0.834464 0.778526 0.083 Uiso 1 1 calc R U . . .
C4A C -0.0282(4) 0.7973(7) 0.6650(5) 0.055(2) Uani 1 1 d . U . . .
C20A C 0.1793(4) 0.6803(8) 0.2071(6) 0.068(3) Uani 1 1 d . U . . .
H20A H 0.166850 0.652525 0.168403 0.082 Uiso 1 1 calc R U . . .
C39 C 0.0405(5) 1.0714(8) -0.1281(8) 0.087(4) Uani 1 1 d . U . . .
H39D H 0.017427 1.036926 -0.127571 0.130 Uiso 1 1 calc R U . . .
H39E H 0.034338 1.087773 -0.174840 0.130 Uiso 1 1 calc R U . . .
H39F H 0.037796 1.108227 -0.098467 0.130 Uiso 1 1 calc R U . . .
C16A C 0.2417(4) 0.7970(7) 0.3815(5) 0.058(2) Uani 1 1 d . U . . .
H16A H 0.228476 0.842497 0.375832 0.070 Uiso 1 1 calc R U . . .
H16B H 0.275409 0.800054 0.384102 0.070 Uiso 1 1 calc R U . . .
C57 C 0.3164(5) 0.9530(7) -0.1844(6) 0.073(2) Uani 1 1 d D U . . .
F17A F 0.3439(8) 0.5779(9) 0.3191(8) 0.094(4) Uani 0.537(14) 1 d D U P C 1
C27 C 0.2844(4) 0.8204(7) 0.1387(5) 0.057(2) Uani 1 1 d . U . . .
H27 H 0.283886 0.867541 0.138658 0.069 Uiso 1 1 calc R U . . .
C47A C 0.4012(5) 0.5410(11) 0.5944(8) 0.058(2) Uani 0.648(12) 1 d D U P B 1
C49 C 0.4437(6) 0.8185(11) 0.1410(8) 0.104(3) Uani 1 1 d . U . . .
H49C H 0.429163 0.773824 0.136862 0.125 Uiso 1 1 calc R U . . .
H49D H 0.477127 0.815737 0.170302 0.125 Uiso 1 1 calc R U . . .
C52A C 0.3848(9) 0.5157(12) 0.6526(10) 0.066(5) Uani 0.648(12) 1 d D U P B 1
H52A H 0.377902 0.553521 0.677915 0.099 Uiso 0.648(12) 1 calc R U P B 1
H52B H 0.409708 0.488401 0.683385 0.099 Uiso 0.648(12) 1 calc R U P B 1
H52C H 0.356066 0.488953 0.634100 0.099 Uiso 0.648(12) 1 calc R U P B 1
C45A C 0.4400(5) 0.8111(7) 0.4079(8) 0.077(3) Uani 0.678(7) 1 d D U P B 1
C50A C 0.4402(6) 0.6000(12) 0.5349(8) 0.061(2) Uani 0.648(12) 1 d D U P B 1
H50A H 0.463609 0.631372 0.526010 0.073 Uiso 0.648(12) 1 calc R U P B 1
F15A F 0.3595(7) 0.4779(11) 0.3178(10) 0.108(5) Uani 0.537(14) 1 d D U P C 1
C45 C 0.4330(7) 0.7103(13) -0.1292(13) 0.133(4) Uani 1 1 d . U . . .
C6A C -0.0866(4) 0.7640(8) 0.7167(6) 0.067(2) Uani 1 1 d . U . . .
H6A H -0.107698 0.731335 0.723426 0.081 Uiso 1 1 calc R U . . .
C54A C 0.4362(8) 0.6554(13) 0.6441(9) 0.073(4) Uani 0.648(12) 1 d D U P B 1
H54A H 0.406565 0.675966 0.616279 0.109 Uiso 0.648(12) 1 calc R U P B 1
H54B H 0.462681 0.685440 0.647160 0.109 Uiso 0.648(12) 1 calc R U P B 1
H54C H 0.434530 0.646537 0.689991 0.109 Uiso 0.648(12) 1 calc R U P B 1
C55A C 0.4924(6) 0.5631(14) 0.6563(10) 0.076(5) Uani 0.648(12) 1 d D U P B 1
H55A H 0.492680 0.559151 0.703764 0.114 Uiso 0.648(12) 1 calc R U P B 1
H55B H 0.517710 0.593229 0.653979 0.114 Uiso 0.648(12) 1 calc R U P B 1
H55C H 0.497448 0.519246 0.639163 0.114 Uiso 0.648(12) 1 calc R U P B 1
C53A C 0.4436(6) 0.5912(12) 0.6116(8) 0.062(3) Uani 0.648(12) 1 d D U P B 1
C48A C 0.4153(6) 0.4874(11) 0.5516(8) 0.060(3) Uani 0.648(12) 1 d D U P B 1
H48A H 0.386963 0.466152 0.519508 0.072 Uiso 0.648(12) 1 calc R U P B 1
H48B H 0.435164 0.452749 0.581116 0.072 Uiso 0.648(12) 1 calc R U P B 1
C49A C 0.4436(6) 0.5264(12) 0.5126(9) 0.063(3) Uani 0.648(12) 1 d D U P B 1
H49A H 0.429263 0.521184 0.462581 0.075 Uiso 0.648(12) 1 calc R U P B 1
H49B H 0.476986 0.511312 0.526014 0.075 Uiso 0.648(12) 1 calc R U P B 1
F35 F 0.4193(8) 0.7782(12) 0.4805(12) 0.068(4) Uani 0.322(7) 1 d D U P B 2
F36 F 0.3538(7) 0.7912(11) 0.3942(11) 0.069(4) Uani 0.322(7) 1 d D U P B 2
F37 F 0.4487(8) 0.6830(13) 0.4152(12) 0.069(5) Uani 0.322(7) 1 d D U P B 2
F38 F 0.3802(7) 0.6849(12) 0.3328(10) 0.068(4) Uani 0.322(7) 1 d D U P B 2
F39 F 0.3968(7) 0.8075(13) 0.3021(13) 0.084(5) Uani 0.322(7) 1 d D U P B 2
F40 F 0.4588(10) 0.8180(14) 0.3855(14) 0.101(5) Uani 0.322(7) 1 d D U P B 2
C115 C 0.3859(8) 0.7450(13) 0.4292(13) 0.059(2) Uani 0.322(7) 1 d D U P B 2
F41 F 0.4550(8) 0.7444(12) 0.3063(12) 0.092(5) Uani 0.322(7) 1 d D U P B 2
C116 C 0.4122(9) 0.7219(13) 0.3811(13) 0.063(3) Uani 0.322(7) 1 d D U P B 2
C117 C 0.4322(7) 0.7739(11) 0.3435(11) 0.075(3) Uani 0.322(7) 1 d D U P B 2
C118 C 0.3643(7) 0.6875(17) 0.4582(17) 0.055(3) Uani 0.322(7) 1 d D U P B 2
F42 F 0.3124(12) 0.4822(15) 0.2665(13) 0.112(6) Uani 0.463(14) 1 d D U P C 2
F43 F 0.3018(9) 0.5822(11) 0.2828(10) 0.107(5) Uani 0.463(14) 1 d D U P C 2
F44 F 0.3683(7) 0.5373(17) 0.3387(13) 0.111(5) Uani 0.463(14) 1 d D U P C 2
F45 F 0.2832(13) 0.933(3) -0.2401(17) 0.092(6) Uani 0.221(17) 1 d D U P A 2
F46 F 0.3340(18) 1.0055(19) -0.209(2) 0.092(6) Uani 0.221(17) 1 d D U P A 2
F47 F 0.3564(15) 0.915(3) -0.155(3) 0.089(7) Uani 0.221(17) 1 d D U P A 2
C119 C 0.4530(11) 0.5735(17) 0.5303(16) 0.060(3) Uani 0.352(12) 1 d D U P B 2
H11B H 0.441376 0.566144 0.480373 0.072 Uiso 0.352(12) 1 calc R U P B 2
H11C H 0.487835 0.568468 0.546745 0.072 Uiso 0.352(12) 1 calc R U P B 2
C120 C 0.4291(11) 0.5247(16) 0.5678(16) 0.061(3) Uani 0.352(12) 1 d D U P B 2
H12A H 0.406717 0.494777 0.535030 0.073 Uiso 0.352(12) 1 calc R U P B 2
H12B H 0.453010 0.497619 0.601671 0.073 Uiso 0.352(12) 1 calc R U P B 2
C121 C 0.4373(9) 0.6322(17) 0.6235(12) 0.061(3) Uani 0.352(12) 1 d D U P B 2
C122 C 0.4872(9) 0.615(2) 0.6744(15) 0.074(6) Uani 0.352(12) 1 d D U P B 2
H12C H 0.501276 0.654678 0.699970 0.111 Uiso 0.352(12) 1 calc R U P B 2
H12D H 0.507652 0.598367 0.648829 0.111 Uiso 0.352(12) 1 calc R U P B 2
H12E H 0.483802 0.580489 0.706188 0.111 Uiso 0.352(12) 1 calc R U P B 2
C123 C 0.4182(13) 0.693(2) 0.6492(16) 0.076(6) Uani 0.352(12) 1 d D U P B 2
H12F H 0.419232 0.685592 0.696607 0.113 Uiso 0.352(12) 1 calc R U P B 2
H12G H 0.385359 0.700541 0.620814 0.113 Uiso 0.352(12) 1 calc R U P B 2
H12H H 0.437491 0.731579 0.646768 0.113 Uiso 0.352(12) 1 calc R U P B 2
C124 C 0.3867(15) 0.543(2) 0.6609(18) 0.068(6) Uani 0.352(12) 1 d D U P B 2
H12I H 0.361455 0.571103 0.667103 0.102 Uiso 0.352(12) 1 calc R U P B 2
H12J H 0.413534 0.542529 0.703189 0.102 Uiso 0.352(12) 1 calc R U P B 2
H12K H 0.374860 0.497804 0.649502 0.102 Uiso 0.352(12) 1 calc R U P B 2
C125 C 0.4029(8) 0.5710(16) 0.6030(12) 0.059(3) Uani 0.352(12) 1 d D U P B 2
C126 C 0.4380(8) 0.6434(17) 0.5489(12) 0.058(3) Uani 0.352(12) 1 d D U P B 2
H126 H 0.457446 0.681683 0.542094 0.070 Uiso 0.352(12) 1 calc R U P B 2
C127 C 0.3849(8) 0.6472(17) 0.5103(13) 0.055(3) Uani 0.352(12) 1 d D U P B 2
C128 C 0.3626(7) 0.5993(18) 0.5431(17) 0.056(3) Uani 0.352(12) 1 d D U P B 2
C58 C 0.2776(4) 0.7952(7) 0.5053(5) 0.059(2) Uani 1 1 d . U . . .
H58A H 0.308131 0.788030 0.496712 0.070 Uiso 1 1 calc R U . . .
H58B H 0.273201 0.843596 0.509130 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O3 2.543(7) . ?
La1 O6 2.429(8) . ?
La1 O2 2.448(7) . ?
La1 N2 2.850(10) . ?
La1 O5 2.530(7) . ?
La1 O1 2.527(7) . ?
La1 O4 2.472(7) . ?
La1 N3 2.726(9) . ?
La1 N1 2.712(8) . ?
La2 N3A 2.725(9) . ?
La2 O1A 2.547(8) . ?
La2 O5A 2.494(8) . ?
La2 O4A 2.496(7) . ?
La2 O2A 2.450(7) . ?
La2 O3A 2.528(7) . ?
La2 O6A 2.439(9) . ?
La2 N2A 2.834(11) . ?
La2 N1A 2.679(9) . ?
F1A C29A 1.360(11) . ?
F2A C29A 1.375(13) . ?
F2 C29 1.343(13) . ?
N3A C27A 1.345(15) . ?
N3A C23A 1.344(17) . ?
F1 C29 1.356(13) . ?
O1A C15A 1.220(14) . ?
O3 C32 1.249(12) . ?
F4A C30A 1.352(14) . ?
F3A C30A 1.362(14) . ?
O6 C56 1.233(15) . ?
F3 C30 1.347(16) . ?
O2 C28 1.257(12) . ?
OWA HWAA 0.8700 . ?
OWA HWAB 0.8700 . ?
O5A C46A 1.242(15) . ?
O5A C128 1.27(2) . ?
O4A C42A 1.305(16) . ?
O4A C118 1.26(2) . ?
F10 C44 1.317(18) . ?
F17 C57 1.304(19) . ?
F9 C43 1.374(16) . ?
F8 C43 1.393(18) . ?
F6A C31A 1.343(16) . ?
O2A C28A 1.309(12) . ?
N4 H4 0.8800 . ?
N4 N2 1.430(12) . ?
N4 C15 1.365(14) . ?
N2 C16 1.484(12) . ?
N2 C22 1.482(13) . ?
F5A C31A 1.278(15) . ?
O5 C46 1.243(13) . ?
F9A C43A 1.381(17) . ?
O3A C32A 1.225(13) . ?
F6 C31 1.313(18) . ?
O1 C15 1.210(13) . ?
F4 C30 1.322(16) . ?
F7A C31A 1.319(15) . ?
O6A C56A 1.221(17) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.507(15) . ?
O4 C42 1.297(14) . ?
F15 C57 1.383(18) . ?
N2A N4A 1.422(13) . ?
N2A C16A 1.495(13) . ?
N2A C58 1.486(14) . ?
C23 N3 1.317(16) . ?
C23 C24 1.391(16) . ?
C23 C22 1.536(16) . ?
F8A C43A 1.365(17) . ?
C4 C7 1.480(15) . ?
C4 C3 1.367(19) . ?
C4 C5 1.375(17) . ?
C12 C11 1.392(16) . ?
C12 C15 1.511(13) . ?
C12 C13 1.417(16) . ?
C17 N1 1.326(15) . ?
C17 C18 1.397(14) . ?
N1A C21A 1.350(15) . ?
N1A C17A 1.342(17) . ?
O7A C56A 1.217(19) . ?
N3 C27 1.366(14) . ?
C11 H11 0.9500 . ?
C11 C10 1.395(14) . ?
C28 C29 1.555(14) . ?
C28 C37 1.373(14) . ?
N4A H4A 0.8800 . ?
N4A C15A 1.335(15) . ?
N1 C21 1.357(14) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.399(15) . ?
C13A C12A 1.390(16) . ?
F5 C31 1.312(19) . ?
F11A C44A 1.35(2) . ?
F11 C44 1.35(2) . ?
F16A C57A 1.39(2) . ?
C27A H27A 0.9500 . ?
C27A C26A 1.379(15) . ?
F7 C31 1.347(18) . ?
O7 C56 1.227(17) . ?
C9 C14 1.407(18) . ?
C9 C10 1.386(17) . ?
C9 C8 1.480(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(19) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35A C36A 1.535(18) . ?
C35A C34A 1.563(15) . ?
OW HWA 0.8701 . ?
OW HWB 0.8706 . ?
C54 H54D 0.9800 . ?
C54 H54E 0.9800 . ?
C54 H54F 0.9800 . ?
C54 C53 1.54(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(14) . ?
C20 C19 1.368(19) . ?
C29 C30 1.534(16) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.327(16) . ?
C7A C4A 1.471(15) . ?
C1 H1 0.9500 . ?
C1 C6 1.330(19) . ?
C1 C2 1.356(18) . ?
F10A C44A 1.37(2) . ?
C37 C32 1.445(14) . ?
C37 C36 1.524(15) . ?
C36A H36A 1.0000 . ?
C36A C37A 1.546(14) . ?
C36A C38A 1.536(16) . ?
C53 C47 1.547(16) . ?
C53 C50 1.56(2) . ?
C53 C55 1.526(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23A C24A 1.403(15) . ?
C23A C58 1.477(16) . ?
C30 C31 1.503(17) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.381(16) . ?
C10A C9A 1.408(17) . ?
C33 C32 1.511(15) . ?
C33 C34 1.602(19) . ?
C33 C41 1.523(15) . ?
C33 C38 1.557(19) . ?
C56A C57A 1.542(18) . ?
C46 C51 1.432(18) . ?
C46 C47 1.490(16) . ?
C6 H6 0.9500 . ?
C6 C5 1.396(16) . ?
F13 C45 1.29(2) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.468(16) . ?
C21 H21 0.9500 . ?
C21A H21A 0.9500 . ?
C21A C20A 1.396(16) . ?
F12 C45 1.21(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(18) . ?
F13A C45A 1.326(11) . ?
F14 C45 1.41(3) . ?
C14A H14A 0.9500 . ?
C14A C9A 1.363(18) . ?
C51 C50 1.541(15) . ?
C51 C42 1.373(18) . ?
C14 H14 0.9500 . ?
C14 C13 1.375(15) . ?
C33A C34A 1.544(18) . ?
C33A C32A 1.537(14) . ?
C33A C38A 1.551(17) . ?
C33A C39A 1.515(15) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.399(17) . ?
C3A C4A 1.39(2) . ?
C26A H26A 0.9500 . ?
C26A C25A 1.35(2) . ?
C37A C32A 1.446(14) . ?
C37A C28A 1.358(13) . ?
C12A C15A 1.503(15) . ?
C12A C11A 1.369(18) . ?
C10 H10 0.9500 . ?
F16 C57 1.310(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.274(17) . ?
C56 C57 1.528(17) . ?
C42A C51A 1.39(2) . ?
C42A C43A 1.541(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.38(2) . ?
C47 C52 1.50(2) . ?
C47 C48 1.54(2) . ?
C30A C29A 1.523(15) . ?
C30A C31A 1.522(15) . ?
C57A F17A 1.24(2) . ?
C57A F15A 1.35(2) . ?
C57A F42 1.29(2) . ?
C57A F43 1.46(2) . ?
C57A F44 1.24(2) . ?
C8 H8 0.9500 . ?
C50 H50 1.0000 . ?
C50 C49 1.54(2) . ?
C36 H36 1.0000 . ?
C36 C38 1.546(17) . ?
C36 C35 1.51(2) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.400(16) . ?
C5A C6A 1.359(15) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C43 C44 1.46(2) . ?
C43 C42 1.519(18) . ?
C3 H3 0.9500 . ?
C3 C2 1.394(16) . ?
C55 H55D 0.9800 . ?
C55 H55E 0.9800 . ?
C55 H55F 0.9800 . ?
F14A C45A 1.319(11) . ?
C19A H19A 0.9500 . ?
C19A C18A 1.39(2) . ?
C19A C20A 1.37(2) . ?
C44 C45 1.55(2) . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C34 C35 1.565(18) . ?
C51A C46A 1.437(19) . ?
C51A C50A 1.52(2) . ?
C13 H13 0.9500 . ?
C2 H2 0.9500 . ?
C18A H18A 0.9500 . ?
C18A C17A 1.386(16) . ?
C29A C28A 1.498(13) . ?
C11A H11A 0.9500 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C40A C38A 1.557(19) . ?
C5 H5 0.9500 . ?
C41 H41D 0.9800 . ?
C41 H41E 0.9800 . ?
C41 H41F 0.9800 . ?
C38 C40 1.51(2) . ?
C38 C39 1.499(16) . ?
C2A H2A 0.9500 . ?
C2A C1A 1.344(19) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.37(2) . ?
C46A C47A 1.534(19) . ?
C52 H52D 0.9800 . ?
C52 H52E 0.9800 . ?
C52 H52F 0.9800 . ?
C25A H25A 0.9500 . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40F 0.9800 . ?
C38A C41A 1.553(15) . ?
C19 H19 0.9500 . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
C48 C49 1.51(3) . ?
C43A C44A 1.51(2) . ?
C17A C16A 1.492(17) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
F12A C45A 1.322(11) . ?
C44A C45A 1.54(2) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.367(15) . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C1A H1A 0.9500 . ?
C1A C6A 1.40(2) . ?
C20A H20A 0.9500 . ?
C39 H39D 0.9800 . ?
C39 H39E 0.9800 . ?
C39 H39F 0.9800 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C57 F45 1.33(3) . ?
C57 F46 1.35(3) . ?
C57 F47 1.38(3) . ?
C27 H27 0.9500 . ?
C47A C52A 1.520(18) . ?
C47A C53A 1.57(3) . ?
C47A C48A 1.53(2) . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C50A H50A 1.0000 . ?
C50A C53A 1.56(2) . ?
C50A C49A 1.57(3) . ?
C6A H6A 0.9500 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C54A C53A 1.50(3) . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C55A C53A 1.56(2) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C48A C49A 1.55(2) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
F35 C115 1.38(3) . ?
F36 C115 1.37(2) . ?
F37 C116 1.35(3) . ?
F38 C116 1.36(3) . ?
F39 C117 1.317(13) . ?
F40 C117 1.316(13) . ?
C115 C116 1.52(3) . ?
C115 C118 1.53(3) . ?
F41 C117 1.316(13) . ?
C116 C117 1.53(3) . ?
C118 C127 1.33(4) . ?
C119 H11B 0.9900 . ?
C119 H11C 0.9900 . ?
C119 C120 1.55(3) . ?
C119 C126 1.56(4) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C125 1.54(3) . ?
C121 C122 1.56(3) . ?
C121 C123 1.51(4) . ?
C121 C125 1.57(3) . ?
C121 C126 1.56(3) . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 C125 1.53(2) . ?
C125 C128 1.53(2) . ?
C126 H126 1.0000 . ?
C126 C127 1.53(3) . ?
C127 C128 1.45(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 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
O3 La1 N2 112.4(3) . . ?
O3 La1 N3 134.4(2) . . ?
O3 La1 N1 72.9(3) . . ?
O6 La1 O3 74.5(3) . . ?
O6 La1 O2 95.6(3) . . ?
O6 La1 N2 135.4(3) . . ?
O6 La1 O5 75.9(3) . . ?
O6 La1 O1 142.0(3) . . ?
O6 La1 O4 81.0(3) . . ?
O6 La1 N3 144.7(3) . . ?
O6 La1 N1 81.8(3) . . ?
O2 La1 O3 69.6(2) . . ?
O2 La1 N2 128.7(2) . . ?
O2 La1 O5 70.7(2) . . ?
O2 La1 O1 77.1(2) . . ?
O2 La1 O4 140.7(2) . . ?
O2 La1 N3 81.3(3) . . ?
O2 La1 N1 141.7(2) . . ?
O5 La1 O3 127.1(3) . . ?
O5 La1 N2 119.6(3) . . ?
O5 La1 N3 69.9(3) . . ?
O5 La1 N1 142.8(2) . . ?
O1 La1 O3 67.9(2) . . ?
O1 La1 N2 59.6(2) . . ?
O1 La1 O5 132.8(2) . . ?
O1 La1 N3 71.9(2) . . ?
O1 La1 N1 81.8(2) . . ?
O4 La1 O3 143.3(2) . . ?
O4 La1 N2 68.3(3) . . ?
O4 La1 O5 70.5(2) . . ?
O4 La1 O1 127.7(3) . . ?
O4 La1 N3 79.8(3) . . ?
O4 La1 N1 77.0(3) . . ?
N3 La1 N2 61.1(3) . . ?
N1 La1 N2 60.7(3) . . ?
N1 La1 N3 121.7(3) . . ?
N3A La2 N2A 61.0(3) . . ?
O1A La2 N3A 71.8(3) . . ?
O1A La2 N2A 59.8(3) . . ?
O1A La2 N1A 82.1(3) . . ?
O5A La2 N3A 68.0(3) . . ?
O5A La2 O1A 131.4(2) . . ?
O5A La2 O4A 70.6(3) . . ?
O5A La2 O3A 126.8(3) . . ?
O5A La2 N2A 117.8(3) . . ?
O5A La2 N1A 143.4(2) . . ?
O4A La2 N3A 81.9(3) . . ?
O4A La2 O1A 129.0(3) . . ?
O4A La2 O3A 138.9(2) . . ?
O4A La2 N2A 69.2(3) . . ?
O4A La2 N1A 76.2(3) . . ?
O2A La2 N3A 81.6(3) . . ?
O2A La2 O1A 76.0(3) . . ?
O2A La2 O5A 72.2(2) . . ?
O2A La2 O4A 142.6(2) . . ?
O2A La2 O3A 69.7(2) . . ?
O2A La2 N2A 128.2(2) . . ?
O2A La2 N1A 140.2(3) . . ?
O3A La2 N3A 137.6(2) . . ?
O3A La2 O1A 71.4(3) . . ?
O3A La2 N2A 114.8(3) . . ?
O3A La2 N1A 72.0(3) . . ?
O6A La2 N3A 143.1(3) . . ?
O6A La2 O1A 143.6(3) . . ?
O6A La2 O5A 76.1(3) . . ?
O6A La2 O4A 78.2(3) . . ?
O6A La2 O2A 95.9(3) . . ?
O6A La2 O3A 72.5(3) . . ?
O6A La2 N2A 135.6(3) . . ?
O6A La2 N1A 82.5(3) . . ?
N1A La2 N3A 122.3(4) . . ?
N1A La2 N2A 61.4(3) . . ?
C27A N3A La2 120.3(8) . . ?
C23A N3A La2 120.6(7) . . ?
C23A N3A C27A 118.7(10) . . ?
C15A O1A La2 126.8(7) . . ?
C32 O3 La1 132.3(6) . . ?
C56 O6 La1 158.7(9) . . ?
C28 O2 La1 138.1(6) . . ?
HWAA OWA HWAB 104.5 . . ?
C46A O5A La2 136.4(9) . . ?
C128 O5A La2 126.4(13) . . ?
C42A O4A La2 130.9(9) . . ?
C118 O4A La2 145.3(13) . . ?
C28A O2A La2 137.6(6) . . ?
N2 N4 H4 121.5 . . ?
C15 N4 H4 121.5 . . ?
C15 N4 N2 117.0(9) . . ?
N4 N2 La1 111.3(6) . . ?
N4 N2 C16 109.5(8) . . ?
N4 N2 C22 106.8(8) . . ?
C16 N2 La1 110.6(6) . . ?
C22 N2 La1 109.4(7) . . ?
C22 N2 C16 109.0(8) . . ?
C46 O5 La1 134.1(8) . . ?
C32A O3A La2 133.4(6) . . ?
C15 O1 La1 128.7(6) . . ?
C56A O6A La2 154.8(9) . . ?
N2 C16 H16C 108.6 . . ?
N2 C16 H16D 108.6 . . ?
N2 C16 C17 114.5(9) . . ?
H16C C16 H16D 107.6 . . ?
C17 C16 H16C 108.6 . . ?
C17 C16 H16D 108.6 . . ?
C42 O4 La1 136.4(8) . . ?
N4A N2A La2 110.6(7) . . ?
N4A N2A C16A 109.8(9) . . ?
N4A N2A C58 108.3(8) . . ?
C16A N2A La2 111.0(7) . . ?
C58 N2A La2 107.4(8) . . ?
C58 N2A C16A 109.8(9) . . ?
N3 C23 C24 122.3(11) . . ?
N3 C23 C22 116.7(9) . . ?
C24 C23 C22 120.9(12) . . ?
C3 C4 C7 123.4(12) . . ?
C3 C4 C5 117.2(11) . . ?
C5 C4 C7 119.2(12) . . ?
C11 C12 C15 125.2(10) . . ?
C11 C12 C13 119.1(9) . . ?
C13 C12 C15 115.4(10) . . ?
N1 C17 C16 117.9(9) . . ?
N1 C17 C18 121.6(10) . . ?
C18 C17 C16 120.4(11) . . ?
C21A N1A La2 117.6(8) . . ?
C17A N1A La2 123.5(7) . . ?
C17A N1A C21A 118.9(10) . . ?
C23 N3 La1 122.5(7) . . ?
C23 N3 C27 117.7(10) . . ?
C27 N3 La1 119.3(8) . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 119.9(11) . . ?
C10 C11 H11 120.0 . . ?
O2 C28 C29 112.8(9) . . ?
O2 C28 C37 127.5(9) . . ?
C37 C28 C29 119.7(9) . . ?
N2A N4A H4A 120.5 . . ?
C15A N4A N2A 119.1(10) . . ?
C15A N4A H4A 120.5 . . ?
C17 N1 La1 123.5(7) . . ?
C17 N1 C21 120.0(9) . . ?
C21 N1 La1 116.2(7) . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C12A C13A C14A 120.0(12) . . ?
N3A C27A H27A 118.9 . . ?
N3A C27A C26A 122.1(13) . . ?
C26A C27A H27A 118.9 . . ?
C14 C9 C8 123.1(11) . . ?
C10 C9 C14 118.2(10) . . ?
C10 C9 C8 118.6(12) . . ?
N4 C15 C12 115.9(10) . . ?
O1 C15 N4 122.4(9) . . ?
O1 C15 C12 121.6(9) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(14) . . ?
C25 C24 H24 120.0 . . ?
H35A C35A H35B 109.2 . . ?
C36A C35A H35A 111.3 . . ?
C36A C35A H35B 111.3 . . ?
C36A C35A C34A 102.3(10) . . ?
C34A C35A H35A 111.3 . . ?
C34A C35A H35B 111.3 . . ?
HWA OW HWB 104.5 . . ?
H54D C54 H54E 109.5 . . ?
H54D C54 H54F 109.5 . . ?
H54E C54 H54F 109.5 . . ?
C53 C54 H54D 109.5 . . ?
C53 C54 H54E 109.5 . . ?
C53 C54 H54F 109.5 . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C19 C20 C21 118.4(11) . . ?
F2 C29 F1 106.1(9) . . ?
F2 C29 C28 113.9(9) . . ?
F2 C29 C30 108.9(9) . . ?
F1 C29 C28 109.7(8) . . ?
F1 C29 C30 105.3(9) . . ?
C30 C29 C28 112.4(10) . . ?
C8A C7A H7A 116.4 . . ?
C8A C7A C4A 127.2(13) . . ?
C4A C7A H7A 116.4 . . ?
C6 C1 H1 120.0 . . ?
C6 C1 C2 120.0(11) . . ?
C2 C1 H1 120.0 . . ?
C28 C37 C32 121.6(9) . . ?
C28 C37 C36 133.5(10) . . ?
C32 C37 C36 104.8(9) . . ?
C35A C36A H36A 115.6 . . ?
C35A C36A C37A 105.0(9) . . ?
C35A C36A C38A 102.6(9) . . ?
C37A C36A H36A 115.6 . . ?
C38A C36A H36A 115.6 . . ?
C38A C36A C37A 100.6(9) . . ?
C54 C53 C47 112.5(11) . . ?
C54 C53 C50 112.7(10) . . ?
C47 C53 C50 92.7(11) . . ?
C55 C53 C54 109.3(12) . . ?
C55 C53 C47 115.2(10) . . ?
C55 C53 C50 113.8(12) . . ?
N2 C22 C23 110.9(9) . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
N3A C23A C24A 121.0(12) . . ?
N3A C23A C58 116.7(9) . . ?
C24A C23A C58 121.9(13) . . ?
F3 C30 C29 108.5(9) . . ?
F3 C30 C31 105.3(11) . . ?
F4 C30 F3 107.6(13) . . ?
F4 C30 C29 110.0(10) . . ?
F4 C30 C31 107.6(11) . . ?
C31 C30 C29 117.4(13) . . ?
C11A C10A H10A 119.4 . . ?
C11A C10A C9A 121.3(13) . . ?
C9A C10A H10A 119.4 . . ?
C32 C33 C34 102.6(10) . . ?
C32 C33 C41 115.1(10) . . ?
C32 C33 C38 101.7(9) . . ?
C41 C33 C34 114.0(11) . . ?
C41 C33 C38 119.3(11) . . ?
C38 C33 C34 101.9(10) . . ?
O6A C56A C57A 116.8(14) . . ?
O7A C56A O6A 130.7(13) . . ?
O7A C56A C57A 112.5(13) . . ?
O5 C46 C51 127.8(11) . . ?
O5 C46 C47 125.0(11) . . ?
C51 C46 C47 107.0(10) . . ?
C1 C6 H6 119.5 . . ?
C1 C6 C5 121.1(13) . . ?
C5 C6 H6 119.5 . . ?
C7A C8A H8A 117.1 . . ?
C7A C8A C9A 125.8(13) . . ?
C9A C8A H8A 117.1 . . ?
N1 C21 C20 121.2(12) . . ?
N1 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
N1A C21A H21A 119.3 . . ?
N1A C21A C20A 121.3(13) . . ?
C20A C21A H21A 119.3 . . ?
C17 C18 H18 121.2 . . ?
C19 C18 C17 117.6(12) . . ?
C19 C18 H18 121.2 . . ?
C13A C14A H14A 119.1 . . ?
C9A C14A C13A 121.7(11) . . ?
C9A C14A H14A 119.1 . . ?
C46 C51 C50 104.2(11) . . ?
C42 C51 C46 124.4(10) . . ?
C42 C51 C50 131.2(12) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 C9 121.4(11) . . ?
C13 C14 H14 119.3 . . ?
C34A C33A C38A 101.4(9) . . ?
C32A C33A C34A 103.4(9) . . ?
C32A C33A C38A 99.7(8) . . ?
C39A C33A C34A 116.0(10) . . ?
C39A C33A C32A 113.2(9) . . ?
C39A C33A C38A 120.6(11) . . ?
C2A C3A H3A 119.6 . . ?
C4A C3A H3A 119.7 . . ?
C4A C3A C2A 120.7(13) . . ?
C27A C26A H26A 120.5 . . ?
C25A C26A C27A 119.0(13) . . ?
C25A C26A H26A 120.5 . . ?
C32A C37A C36A 105.0(8) . . ?
C28A C37A C36A 132.0(9) . . ?
C28A C37A C32A 122.8(9) . . ?
C13A C12A C15A 116.6(12) . . ?
C11A C12A C13A 118.9(10) . . ?
C11A C12A C15A 124.4(10) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 C11 121.5(12) . . ?
C9 C10 H10 119.3 . . ?
C4 C7 H7 115.8 . . ?
C8 C7 C4 128.3(13) . . ?
C8 C7 H7 115.8 . . ?
O6 C56 C57 116.6(12) . . ?
O7 C56 O6 129.9(12) . . ?
O7 C56 C57 113.5(11) . . ?
O4A C42A C51A 130.7(13) . . ?
O4A C42A C43A 112.6(12) . . ?
C51A C42A C43A 116.6(12) . . ?
C24 C25 H25 121.5 . . ?
C26 C25 C24 117.1(11) . . ?
C26 C25 H25 121.5 . . ?
O3 C32 C37 128.7(9) . . ?
O3 C32 C33 125.3(9) . . ?
C37 C32 C33 105.9(9) . . ?
C46 C47 C53 100.7(8) . . ?
C46 C47 C52 116.0(12) . . ?
C46 C47 C48 104.8(13) . . ?
C52 C47 C53 117.9(13) . . ?
C52 C47 C48 113.7(12) . . ?
C48 C47 C53 101.6(12) . . ?
F4A C30A F3A 105.8(10) . . ?
F4A C30A C29A 109.9(9) . . ?
F4A C30A C31A 106.7(9) . . ?
F3A C30A C29A 108.7(8) . . ?
F3A C30A C31A 105.9(9) . . ?
C31A C30A C29A 119.2(10) . . ?
F16A C57A C56A 110.0(16) . . ?
F17A C57A F16A 110.2(17) . . ?
F17A C57A C56A 118.8(13) . . ?
F17A C57A F15A 106.3(18) . . ?
F15A C57A F16A 98.2(17) . . ?
F15A C57A C56A 111.3(14) . . ?
F42 C57A C56A 110.8(19) . . ?
F42 C57A F43 98(2) . . ?
F43 C57A C56A 105.8(14) . . ?
F44 C57A C56A 117.1(16) . . ?
F44 C57A F42 117(2) . . ?
F44 C57A F43 105(2) . . ?
C9 C8 H8 116.6 . . ?
C7 C8 C9 126.8(13) . . ?
C7 C8 H8 116.6 . . ?
O1A C15A N4A 121.8(10) . . ?
O1A C15A C12A 120.7(10) . . ?
N4A C15A C12A 117.5(11) . . ?
C53 C50 H50 115.4 . . ?
C51 C50 C53 100.6(11) . . ?
C51 C50 H50 115.4 . . ?
C51 C50 C49 106.6(11) . . ?
C49 C50 C53 101.6(12) . . ?
C49 C50 H50 115.4 . . ?
C37 C36 H36 114.5 . . ?
C37 C36 C38 101.8(9) . . ?
C38 C36 H36 114.5 . . ?
C35 C36 C37 107.4(11) . . ?
C35 C36 H36 114.5 . . ?
C35 C36 C38 102.6(10) . . ?
C4A C5A H5A 119.4 . . ?
C6A C5A H5A 119.4 . . ?
C6A C5A C4A 121.1(13) . . ?
C35A C34A H34A 110.8 . . ?
C35A C34A H34B 110.8 . . ?
C33A C34A C35A 104.6(9) . . ?
C33A C34A H34A 110.8 . . ?
C33A C34A H34B 110.8 . . ?
H34A C34A H34B 108.9 . . ?
F9 C43 F8 101.9(13) . . ?
F9 C43 C44 108.8(13) . . ?
F9 C43 C42 111.6(10) . . ?
F8 C43 C44 104.7(11) . . ?
F8 C43 C42 113.9(12) . . ?
C44 C43 C42 114.9(14) . . ?
C4 C3 H3 119.1 . . ?
C4 C3 C2 121.8(13) . . ?
C2 C3 H3 119.1 . . ?
C53 C55 H55D 109.5 . . ?
C53 C55 H55E 109.5 . . ?
C53 C55 H55F 109.5 . . ?
H55D C55 H55E 109.5 . . ?
H55D C55 H55F 109.5 . . ?
H55E C55 H55F 109.5 . . ?
O3A C32A C33A 124.5(9) . . ?
O3A C32A C37A 129.1(9) . . ?
C37A C32A C33A 106.4(9) . . ?
C18A C19A H19A 121.1 . . ?
C20A C19A H19A 121.1 . . ?
C20A C19A C18A 117.8(12) . . ?
F10 C44 F11 107.5(16) . . ?
F10 C44 C43 110.9(13) . . ?
F10 C44 C45 109.6(13) . . ?
F11 C44 C43 105.8(11) . . ?
F11 C44 C45 108.4(15) . . ?
C43 C44 C45 114.4(18) . . ?
C33 C34 H34C 111.5 . . ?
C33 C34 H34D 111.5 . . ?
H34C C34 H34D 109.3 . . ?
C35 C34 C33 101.5(11) . . ?
C35 C34 H34C 111.5 . . ?
C35 C34 H34D 111.5 . . ?
C42A C51A C46A 120.4(13) . . ?
C42A C51A C50A 134.7(14) . . ?
C46A C51A C50A 104.8(13) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(12) . . ?
C14 C13 H13 120.1 . . ?
C1 C2 C3 119.4(14) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A C19A 120.1(14) . . ?
C17A C18A H18A 120.0 . . ?
F1A C29A F2A 104.8(9) . . ?
F1A C29A C30A 106.5(8) . . ?
F1A C29A C28A 111.7(8) . . ?
F2A C29A C30A 105.9(8) . . ?
F2A C29A C28A 111.3(8) . . ?
C28A C29A C30A 115.8(10) . . ?
O4 C42 C51 126.1(11) . . ?
O4 C42 C43 113.2(11) . . ?
C51 C42 C43 120.7(10) . . ?
C10A C11A H11A 119.7 . . ?
C12A C11A C10A 120.7(11) . . ?
C12A C11A H11A 119.7 . . ?
C10A C9A C8A 118.2(12) . . ?
C14A C9A C10A 117.4(10) . . ?
C14A C9A C8A 124.4(11) . . ?
F6A C31A C30A 108.8(10) . . ?
F5A C31A F6A 105.2(12) . . ?
F5A C31A F7A 111.1(11) . . ?
F5A C31A C30A 114.2(10) . . ?
F7A C31A F6A 104.8(10) . . ?
F7A C31A C30A 112.1(11) . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C38A C40A H40A 109.5 . . ?
C38A C40A H40B 109.5 . . ?
C38A C40A H40C 109.5 . . ?
C4 C5 C6 120.5(13) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C33 C41 H41D 109.5 . . ?
C33 C41 H41E 109.5 . . ?
C33 C41 H41F 109.5 . . ?
H41D C41 H41E 109.5 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
C36 C38 C33 92.9(10) . . ?
C40 C38 C33 111.6(11) . . ?
C40 C38 C36 114.0(10) . . ?
C39 C38 C33 114.3(11) . . ?
C39 C38 C36 113.6(11) . . ?
C39 C38 C40 109.6(12) . . ?
C3A C2A H2A 119.7 . . ?
C1A C2A C3A 120.6(14) . . ?
C1A C2A H2A 119.7 . . ?
C23A C24A H24A 120.7 . . ?
C25A C24A C23A 118.7(14) . . ?
C25A C24A H24A 120.7 . . ?
O5A C46A C51A 127.7(14) . . ?
O5A C46A C47A 125.3(13) . . ?
C51A C46A C47A 106.8(12) . . ?
C47 C52 H52D 109.5 . . ?
C47 C52 H52E 109.5 . . ?
C47 C52 H52F 109.5 . . ?
H52D C52 H52E 109.5 . . ?
H52D C52 H52F 109.5 . . ?
H52E C52 H52F 109.5 . . ?
C26A C25A C24A 120.3(11) . . ?
C26A C25A H25A 119.9 . . ?
C24A C25A H25A 119.9 . . ?
C38 C40 H40D 109.5 . . ?
C38 C40 H40E 109.5 . . ?
C38 C40 H40F 109.5 . . ?
H40D C40 H40E 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
C36A C38A C33A 95.2(9) . . ?
C36A C38A C40A 113.7(10) . . ?
C36A C38A C41A 113.6(10) . . ?
C33A C38A C40A 112.7(10) . . ?
C33A C38A C41A 113.2(10) . . ?
C41A C38A C40A 108.2(10) . . ?
F6 C31 F7 108.0(11) . . ?
F6 C31 C30 112.5(14) . . ?
F5 C31 F6 110.0(13) . . ?
F5 C31 F7 101.7(15) . . ?
F5 C31 C30 114.0(12) . . ?
F7 C31 C30 110.0(12) . . ?
C20 C19 C18 121.2(10) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C47 C48 H48C 110.6 . . ?
C47 C48 H48D 110.6 . . ?
H48C C48 H48D 108.7 . . ?
C49 C48 C47 105.7(12) . . ?
C49 C48 H48C 110.6 . . ?
C49 C48 H48D 110.6 . . ?
F9A C43A C42A 107.7(11) . . ?
F9A C43A C44A 105.3(14) . . ?
F8A C43A F9A 105.5(11) . . ?
F8A C43A C42A 113.8(13) . . ?
F8A C43A C44A 107.8(12) . . ?
C44A C43A C42A 115.9(13) . . ?
N1A C17A C18A 121.7(12) . . ?
N1A C17A C16A 118.0(10) . . ?
C18A C17A C16A 120.0(12) . . ?
C38A C41A H41A 109.5 . . ?
C38A C41A H41B 109.5 . . ?
C38A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
F11A C44A F10A 106.3(16) . . ?
F11A C44A C43A 110.1(13) . . ?
F11A C44A C45A 106.1(13) . . ?
F10A C44A C43A 107.6(14) . . ?
F10A C44A C45A 105.4(13) . . ?
C43A C44A C45A 120.5(14) . . ?
C33A C39A H39A 109.5 . . ?
C33A C39A H39B 109.5 . . ?
C33A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
O2A C28A C37A 125.5(9) . . ?
O2A C28A C29A 111.8(8) . . ?
C37A C28A C29A 122.5(9) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(12) . . ?
C27 C26 H26 119.8 . . ?
C36 C35 C34 103.7(10) . . ?
C36 C35 H35C 111.0 . . ?
C36 C35 H35D 111.0 . . ?
C34 C35 H35C 111.0 . . ?
C34 C35 H35D 111.0 . . ?
H35C C35 H35D 109.0 . . ?
C2A C1A H1A 120.3 . . ?
C2A C1A C6A 119.4(11) . . ?
C6A C1A H1A 120.3 . . ?
C3A C4A C7A 123.5(11) . . ?
C3A C4A C5A 117.5(10) . . ?
C5A C4A C7A 118.9(12) . . ?
C21A C20A H20A 119.9 . . ?
C19A C20A C21A 120.2(12) . . ?
C19A C20A H20A 119.9 . . ?
C38 C39 H39D 109.5 . . ?
C38 C39 H39E 109.5 . . ?
C38 C39 H39F 109.5 . . ?
H39D C39 H39E 109.5 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 109.5 . . ?
N2A C16A H16A 109.0 . . ?
N2A C16A H16B 109.0 . . ?
C17A C16A N2A 112.8(10) . . ?
C17A C16A H16A 109.0 . . ?
C17A C16A H16B 109.0 . . ?
H16A C16A H16B 107.8 . . ?
F17 C57 F15 106.4(14) . . ?
F17 C57 F16 108.0(12) . . ?
F17 C57 C56 113.4(13) . . ?
F15 C57 C56 111.4(11) . . ?
F16 C57 F15 103.5(12) . . ?
F16 C57 C56 113.4(12) . . ?
F45 C57 C56 113(2) . . ?
F45 C57 F46 101(3) . . ?
F45 C57 F47 121(3) . . ?
F46 C57 C56 108(2) . . ?
F46 C57 F47 102(3) . . ?
F47 C57 C56 110(3) . . ?
N3 C27 C26 122.1(13) . . ?
N3 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C46A C47A C53A 99.4(14) . . ?
C46A C47A C48A 103.9(13) . . ?
C52A C47A C46A 113.6(13) . . ?
C52A C47A C53A 118.2(15) . . ?
C52A C47A C48A 115.7(17) . . ?
C48A C47A C53A 103.8(13) . . ?
C50 C49 H49C 111.4 . . ?
C50 C49 H49D 111.4 . . ?
C48 C49 C50 102.0(14) . . ?
C48 C49 H49C 111.4 . . ?
C48 C49 H49D 111.4 . . ?
H49C C49 H49D 109.2 . . ?
C47A C52A H52A 109.5 . . ?
C47A C52A H52B 109.5 . . ?
C47A C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
F13A C45A C44A 110.6(13) . . ?
F14A C45A F13A 105.0(14) . . ?
F14A C45A F12A 109.8(15) . . ?
F14A C45A C44A 110.1(13) . . ?
F12A C45A F13A 110.1(13) . . ?
F12A C45A C44A 111.1(13) . . ?
C51A C50A H50A 115.5 . . ?
C51A C50A C53A 101.0(12) . . ?
C51A C50A C49A 105.7(16) . . ?
C53A C50A H50A 115.5 . . ?
C53A C50A C49A 101.7(16) . . ?
C49A C50A H50A 115.5 . . ?
F13 C45 F14 102.5(19) . . ?
F13 C45 C44 111.7(15) . . ?
F12 C45 F13 122(3) . . ?
F12 C45 F14 99.4(17) . . ?
F12 C45 C44 113.4(18) . . ?
F14 C45 C44 105(2) . . ?
C5A C6A C1A 120.6(12) . . ?
C5A C6A H6A 119.7 . . ?
C1A C6A H6A 119.7 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C53A C55A H55A 109.5 . . ?
C53A C55A H55B 109.5 . . ?
C53A C55A H55C 109.5 . . ?
C50A C53A C47A 93.0(13) . . ?
C54A C53A C47A 115.9(16) . . ?
C54A C53A C50A 112.5(18) . . ?
C54A C53A C55A 106.7(17) . . ?
C55A C53A C47A 115.6(18) . . ?
C55A C53A C50A 113.0(15) . . ?
C47A C48A H48A 111.1 . . ?
C47A C48A H48B 111.1 . . ?
C47A C48A C49A 103.5(16) . . ?
H48A C48A H48B 109.0 . . ?
C49A C48A H48A 111.1 . . ?
C49A C48A H48B 111.1 . . ?
C50A C49A H49A 111.1 . . ?
C50A C49A H49B 111.1 . . ?
C48A C49A C50A 103.3(13) . . ?
C48A C49A H49A 111.1 . . ?
C48A C49A H49B 111.1 . . ?
H49A C49A H49B 109.1 . . ?
F35 C115 C116 105(2) . . ?
F35 C115 C118 111(2) . . ?
F36 C115 F35 107(2) . . ?
F36 C115 C116 106.3(19) . . ?
F36 C115 C118 114(2) . . ?
C116 C115 C118 113(2) . . ?
F37 C116 F38 109(2) . . ?
F37 C116 C115 109(2) . . ?
F37 C116 C117 106.6(19) . . ?
F38 C116 C115 105(2) . . ?
F38 C116 C117 107.4(19) . . ?
C115 C116 C117 119(2) . . ?
F39 C117 C116 108.7(19) . . ?
F40 C117 F39 106(2) . . ?
F40 C117 C116 112(2) . . ?
F41 C117 F39 107.9(19) . . ?
F41 C117 F40 112(2) . . ?
F41 C117 C116 110.0(18) . . ?
O4A C118 C115 115(2) . . ?
O4A C118 C127 115.0(19) . . ?
C127 C118 C115 129(2) . . ?
H11B C119 H11C 109.0 . . ?
C120 C119 H11B 111.0 . . ?
C120 C119 H11C 111.0 . . ?
C120 C119 C126 103.8(19) . . ?
C126 C119 H11B 111.0 . . ?
C126 C119 H11C 111.0 . . ?
C119 C120 H12A 111.1 . . ?
C119 C120 H12B 111.1 . . ?
H12A C120 H12B 109.1 . . ?
C125 C120 C119 103(2) . . ?
C125 C120 H12A 111.1 . . ?
C125 C120 H12B 111.1 . . ?
C122 C121 C125 114(3) . . ?
C123 C121 C122 109(2) . . ?
C123 C121 C125 116(2) . . ?
C123 C121 C126 111(2) . . ?
C126 C121 C122 113(2) . . ?
C126 C121 C125 93.3(18) . . ?
C121 C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
H12C C122 H12D 109.5 . . ?
H12C C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
C121 C123 H12H 109.5 . . ?
H12F C123 H12G 109.5 . . ?
H12F C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12I C124 H12J 109.5 . . ?
H12I C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
C125 C124 H12I 109.5 . . ?
C125 C124 H12J 109.5 . . ?
C125 C124 H12K 109.5 . . ?
C120 C125 C121 102.6(19) . . ?
C124 C125 C120 118(3) . . ?
C124 C125 C121 115(2) . . ?
C124 C125 C128 114(2) . . ?
C128 C125 C120 103(2) . . ?
C128 C125 C121 102(2) . . ?
C119 C126 H126 115.9 . . ?
C121 C126 C119 102(2) . . ?
C121 C126 H126 115.9 . . ?
C127 C126 C119 104(2) . . ?
C127 C126 C121 100.9(17) . . ?
C127 C126 H126 115.9 . . ?
C118 C127 C126 126(2) . . ?
C118 C127 C128 128(2) . . ?
C128 C127 C126 105.8(18) . . ?
O5A C128 C125 120.7(19) . . ?
O5A C128 C127 134(2) . . ?
C127 C128 C125 105.5(16) . . ?
N2A C58 H58A 109.3 . . ?
N2A C58 H58B 109.3 . . ?
C23A C58 N2A 111.5(9) . . ?
C23A C58 H58A 109.3 . . ?
C23A C58 H58B 109.3 . . ?
H58A C58 H58B 108.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
OWA HWAA O7A 0.87 1.89 2.758(13) 175.5 . yes
N4 H4 OW 0.88 2.12 2.852(13) 140.7 4_545 yes
N4A H4A OWA 0.88 2.17 2.902(15) 140.7 4_556 yes
OW HWA O7 0.87 1.91 2.766(13) 168.7 . yes

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
La1 O3 C32 C37 15.3(19) . . . . ?
La1 O3 C32 C33 -165.6(9) . . . . ?
La1 O6 C56 O7 -81(3) . . . . ?
La1 O6 C56 C57 98(2) . . . . ?
La1 O2 C28 C29 172.9(7) . . . . ?
La1 O2 C28 C37 -7(2) . . . . ?
La1 N2 C16 C17 -40.0(10) . . . . ?
La1 N2 C22 C23 48.3(10) . . . . ?
La1 O5 C46 C51 6.9(19) . . . . ?
La1 O5 C46 C47 -167.8(9) . . . . ?
La1 O1 C15 N4 -9.2(14) . . . . ?
La1 O1 C15 C12 168.2(6) . . . . ?
La1 O4 C42 C51 -10(2) . . . . ?
La1 O4 C42 C43 170.9(9) . . . . ?
La1 N3 C27 C26 171.4(8) . . . . ?
La1 N1 C21 C20 171.3(8) . . . . ?
La2 N3A C27A C26A -176.5(8) . . . . ?
La2 N3A C23A C24A 173.7(8) . . . . ?
La2 N3A C23A C58 -13.3(13) . . . . ?
La2 O1A C15A N4A 15.7(14) . . . . ?
La2 O1A C15A C12A -163.5(6) . . . . ?
La2 O5A C46A C51A 0(3) . . . . ?
La2 O5A C46A C47A -174.5(12) . . . . ?
La2 O5A C128 C125 170.7(19) . . . . ?
La2 O5A C128 C127 -9(6) . . . . ?
La2 O4A C42A C51A -22(3) . . . . ?
La2 O4A C42A C43A 161.2(9) . . . . ?
La2 O4A C118 C115 -169.2(13) . . . . ?
La2 O4A C118 C127 2(6) . . . . ?
La2 O2A C28A C37A 7.5(18) . . . . ?
La2 O2A C28A C29A -167.5(7) . . . . ?
La2 O3A C32A C33A 172.7(8) . . . . ?
La2 O3A C32A C37A -11(2) . . . . ?
La2 O6A C56A O7A 63(4) . . . . ?
La2 O6A C56A C57A -114(2) . . . . ?
La2 N2A N4A C15A 8.8(10) . . . . ?
La2 N2A C16A C17A 41.1(11) . . . . ?
La2 N2A C58 C23A -52.8(10) . . . . ?
La2 N1A C21A C20A 178.4(8) . . . . ?
La2 N1A C17A C18A -178.1(8) . . . . ?
La2 N1A C17A C16A 9.2(13) . . . . ?
F1A C29A C28A O2A -33.3(13) . . . . ?
F1A C29A C28A C37A 151.5(11) . . . . ?
F2A C29A C28A O2A -150.1(9) . . . . ?
F2A C29A C28A C37A 34.7(15) . . . . ?
F2 C29 C30 F3 -160.0(10) . . . . ?
F2 C29 C30 F4 82.6(13) . . . . ?
F2 C29 C30 C31 -40.8(15) . . . . ?
N3A C27A C26A C25A 5.9(18) . . . . ?
N3A C23A C24A C25A -0.4(18) . . . . ?
N3A C23A C58 N2A 46.8(14) . . . . ?
F1 C29 C30 F3 -46.5(13) . . . . ?
F1 C29 C30 F4 -164.0(10) . . . . ?
F1 C29 C30 C31 72.6(14) . . . . ?
F4A C30A C29A F1A 172.9(9) . . . . ?
F4A C30A C29A F2A -75.8(11) . . . . ?
F4A C30A C29A C28A 48.1(13) . . . . ?
F4A C30A C31A F6A 47.9(14) . . . . ?
F4A C30A C31A F5A 165.0(12) . . . . ?
F4A C30A C31A F7A -67.5(14) . . . . ?
F3A C30A C29A F1A 57.6(11) . . . . ?
F3A C30A C29A F2A 168.9(8) . . . . ?
F3A C30A C29A C28A -67.3(12) . . . . ?
F3A C30A C31A F6A 160.3(10) . . . . ?
F3A C30A C31A F5A -82.6(14) . . . . ?
F3A C30A C31A F7A 44.9(14) . . . . ?
O6 C56 C57 F17 -113.4(16) . . . . ?
O6 C56 C57 F15 6.7(19) . . . . ?
O6 C56 C57 F16 123.0(15) . . . . ?
O6 C56 C57 F45 55(3) . . . . ?
O6 C56 C57 F46 166(3) . . . . ?
O6 C56 C57 F47 -84(3) . . . . ?
F3 C30 C31 F6 -48.7(16) . . . . ?
F3 C30 C31 F5 77.4(16) . . . . ?
F3 C30 C31 F7 -169.2(13) . . . . ?
O2 C28 C29 F2 149.5(10) . . . . ?
O2 C28 C29 F1 30.7(14) . . . . ?
O2 C28 C29 C30 -86.0(12) . . . . ?
O2 C28 C37 C32 -3(2) . . . . ?
O2 C28 C37 C36 174.7(13) . . . . ?
O5A C46A C47A C52A -23(3) . . . . ?
O5A C46A C47A C53A -149(2) . . . . ?
O5A C46A C47A C48A 104(2) . . . . ?
O4A C42A C51A C46A 4(3) . . . . ?
O4A C42A C51A C50A -171(2) . . . . ?
O4A C42A C43A F9A -31.3(19) . . . . ?
O4A C42A C43A F8A -147.8(14) . . . . ?
O4A C42A C43A C44A 86.3(18) . . . . ?
O4A C118 C127 C126 -178(3) . . . . ?
O4A C118 C127 C128 1(6) . . . . ?
F10 C44 C45 F13 -166(2) . . . . ?
F10 C44 C45 F12 51(3) . . . . ?
F10 C44 C45 F14 -56(2) . . . . ?
F9 C43 C44 F10 -177.6(13) . . . . ?
F9 C43 C44 F11 66.2(16) . . . . ?
F9 C43 C44 C45 -53.0(18) . . . . ?
F9 C43 C42 O4 -33.2(19) . . . . ?
F9 C43 C42 C51 147.5(14) . . . . ?
F8 C43 C44 F10 -69.2(17) . . . . ?
F8 C43 C44 F11 174.5(12) . . . . ?
F8 C43 C44 C45 55.3(17) . . . . ?
F8 C43 C42 O4 -147.9(12) . . . . ?
F8 C43 C42 C51 33(2) . . . . ?
N4 N2 C16 C17 83.1(11) . . . . ?
N4 N2 C22 C23 -72.3(11) . . . . ?
N2 N4 C15 O1 12.4(13) . . . . ?
N2 N4 C15 C12 -165.2(8) . . . . ?
N2 C16 C17 N1 27.7(13) . . . . ?
N2 C16 C17 C18 -157.0(9) . . . . ?
O5 C46 C51 C50 -177.8(13) . . . . ?
O5 C46 C51 C42 -3(2) . . . . ?
O5 C46 C47 C53 -147.0(13) . . . . ?
O5 C46 C47 C52 -19(2) . . . . ?
O5 C46 C47 C48 107.8(15) . . . . ?
F9A C43A C44A F11A 68.9(16) . . . . ?
F9A C43A C44A F10A -175.7(12) . . . . ?
F9A C43A C44A C45A -55.0(17) . . . . ?
F4 C30 C31 F6 65.9(17) . . . . ?
F4 C30 C31 F5 -168.0(13) . . . . ?
F4 C30 C31 F7 -54.5(18) . . . . ?
O6A C56A C57A F16A -81(2) . . . . ?
O6A C56A C57A F17A 47(2) . . . . ?
O6A C56A C57A F15A 171.1(16) . . . . ?
O6A C56A C57A F42 -116(2) . . . . ?
O6A C56A C57A F43 -10(2) . . . . ?
O6A C56A C57A F44 106(2) . . . . ?
C16 N2 C22 C23 169.4(9) . . . . ?
C16 C17 N1 La1 1.7(12) . . . . ?
C16 C17 N1 C21 174.4(9) . . . . ?
C16 C17 C18 C19 -172.8(10) . . . . ?
N2A N4A C15A O1A -16.1(14) . . . . ?
N2A N4A C15A C12A 163.1(8) . . . . ?
C23 N3 C27 C26 -0.1(15) . . . . ?
C23 C24 C25 C26 4.3(18) . . . . ?
F8A C43A C44A F11A -178.9(13) . . . . ?
F8A C43A C44A F10A -63.5(15) . . . . ?
F8A C43A C44A C45A 57.2(19) . . . . ?
C4 C7 C8 C9 -174.6(11) . . . . ?
C4 C3 C2 C1 1(2) . . . . ?
C12 C11 C10 C9 0.0(16) . . . . ?
C17 N1 C21 C20 -1.9(16) . . . . ?
C17 C18 C19 C20 -1.1(17) . . . . ?
N1A C21A C20A C19A 0.5(18) . . . . ?
N1A C17A C16A N2A -35.2(14) . . . . ?
O7A C56A C57A F16A 101(2) . . . . ?
O7A C56A C57A F17A -131(2) . . . . ?
O7A C56A C57A F15A -7(2) . . . . ?
O7A C56A C57A F42 67(2) . . . . ?
O7A C56A C57A F43 172.0(17) . . . . ?
O7A C56A C57A F44 -71(3) . . . . ?
N3 C23 C24 C25 -6.7(18) . . . . ?
N3 C23 C22 N2 -44.4(13) . . . . ?
C11 C12 C15 N4 7.0(14) . . . . ?
C11 C12 C15 O1 -170.6(10) . . . . ?
C11 C12 C13 C14 1.4(15) . . . . ?
C28 C29 C30 F3 72.8(13) . . . . ?
C28 C29 C30 F4 -44.6(14) . . . . ?
C28 C29 C30 C31 -168.0(11) . . . . ?
C28 C37 C32 O3 -2(2) . . . . ?
C28 C37 C32 C33 178.6(12) . . . . ?
C28 C37 C36 C38 147.3(15) . . . . ?
C28 C37 C36 C35 -105.4(16) . . . . ?
N4A N2A C16A C17A -81.5(12) . . . . ?
N4A N2A C58 C23A 66.6(13) . . . . ?
N1 C17 C18 C19 2.3(16) . . . . ?
C13A C14A C9A C10A 1.2(16) . . . . ?
C13A C14A C9A C8A -176.0(10) . . . . ?
C13A C12A C15A O1A 3.1(14) . . . . ?
C13A C12A C15A N4A -176.1(9) . . . . ?
C13A C12A C11A C10A 2.9(17) . . . . ?
F11A C44A C45A F13A 179.0(13) . . . . ?
F11A C44A C45A F14A -65.4(17) . . . . ?
F11A C44A C45A F12A 56.5(17) . . . . ?
F11 C44 C45 F13 -49(3) . . . . ?
F11 C44 C45 F12 168(2) . . . . ?
F11 C44 C45 F14 60.9(19) . . . . ?
C27A N3A C23A C24A 0.8(16) . . . . ?
C27A N3A C23A C58 173.8(10) . . . . ?
C27A C26A C25A C24A -5(2) . . . . ?
O7 C56 C57 F17 65.2(19) . . . . ?
O7 C56 C57 F15 -174.7(14) . . . . ?
O7 C56 C57 F16 -58.5(19) . . . . ?
O7 C56 C57 F45 -127(3) . . . . ?
O7 C56 C57 F46 -16(3) . . . . ?
O7 C56 C57 F47 95(3) . . . . ?
C9 C14 C13 C12 1.5(16) . . . . ?
C15 N4 N2 La1 -9.2(9) . . . . ?
C15 N4 N2 C16 -131.8(9) . . . . ?
C15 N4 N2 C22 110.3(10) . . . . ?
C15 C12 C11 C10 171.2(9) . . . . ?
C15 C12 C13 C14 -172.6(9) . . . . ?
C24 C23 N3 La1 -166.8(8) . . . . ?
C24 C23 N3 C27 4.4(16) . . . . ?
C24 C23 C22 N2 137.5(11) . . . . ?
C24 C25 C26 C27 -0.2(18) . . . . ?
C35A C36A C37A C32A 72.7(11) . . . . ?
C35A C36A C37A C28A -102.4(14) . . . . ?
C35A C36A C38A C33A -55.3(10) . . . . ?
C35A C36A C38A C40A -172.8(10) . . . . ?
C35A C36A C38A C41A 62.9(12) . . . . ?
C54 C53 C47 C46 61.5(16) . . . . ?
C54 C53 C47 C52 -65.7(15) . . . . ?
C54 C53 C47 C48 169.3(12) . . . . ?
C54 C53 C50 C51 -63.0(12) . . . . ?
C54 C53 C50 C49 -172.6(10) . . . . ?
C29 C28 C37 C32 176.9(11) . . . . ?
C29 C28 C37 C36 -6(2) . . . . ?
C29 C30 C31 F6 -169.5(12) . . . . ?
C29 C30 C31 F5 -43.4(19) . . . . ?
C29 C30 C31 F7 70.0(18) . . . . ?
C7A C8A C9A C10A 172.3(11) . . . . ?
C7A C8A C9A C14A -10.5(18) . . . . ?
C1 C6 C5 C4 2(2) . . . . ?
F10A C44A C45A F13A 66.5(17) . . . . ?
F10A C44A C45A F14A -177.9(14) . . . . ?
F10A C44A C45A F12A -56.0(17) . . . . ?
C37 C28 C29 F2 -30.2(15) . . . . ?
C37 C28 C29 F1 -149.0(11) . . . . ?
C37 C28 C29 C30 94.3(14) . . . . ?
C37 C36 C38 C33 52.4(11) . . . . ?
C37 C36 C38 C40 -62.8(14) . . . . ?
C37 C36 C38 C39 170.6(12) . . . . ?
C37 C36 C35 C34 -66.1(12) . . . . ?
C36A C35A C34A C33A -1.9(11) . . . . ?
C36A C37A C32A O3A -177.4(13) . . . . ?
C36A C37A C32A C33A -0.7(13) . . . . ?
C36A C37A C28A O2A 178.4(12) . . . . ?
C36A C37A C28A C29A -7(2) . . . . ?
C53 C47 C48 C49 -32.2(14) . . . . ?
C53 C50 C49 C48 39.0(14) . . . . ?
C22 N2 C16 C17 -160.4(9) . . . . ?
C22 C23 N3 La1 15.1(13) . . . . ?
C22 C23 N3 C27 -173.7(9) . . . . ?
C22 C23 C24 C25 171.3(11) . . . . ?
C23A N3A C27A C26A -3.6(16) . . . . ?
C23A C24A C25A C26A 3(2) . . . . ?
C33 C34 C35 C36 -5.3(12) . . . . ?
C46 C51 C50 C53 -33.2(12) . . . . ?
C46 C51 C50 C49 72.4(16) . . . . ?
C46 C51 C42 O4 4(2) . . . . ?
C46 C51 C42 C43 -176.9(13) . . . . ?
C46 C47 C48 C49 72.2(13) . . . . ?
C6 C1 C2 C3 -1(2) . . . . ?
C8A C7A C4A C3A -9.3(19) . . . . ?
C8A C7A C4A C5A 174.3(11) . . . . ?
C21 C20 C19 C18 -1.3(18) . . . . ?
C21A N1A C17A C18A 1.5(16) . . . . ?
C21A N1A C17A C16A -171.2(10) . . . . ?
C18 C17 N1 La1 -173.5(7) . . . . ?
C18 C17 N1 C21 -0.8(15) . . . . ?
C14A C13A C12A C15A 174.4(9) . . . . ?
C14A C13A C12A C11A -2.1(16) . . . . ?
C51 C46 C47 C53 37.3(15) . . . . ?
C51 C46 C47 C52 165.8(12) . . . . ?
C51 C46 C47 C48 -67.9(13) . . . . ?
C51 C50 C49 C48 -65.9(16) . . . . ?
C14 C9 C10 C11 2.7(16) . . . . ?
C14 C9 C8 C7 3.2(18) . . . . ?
C3A C2A C1A C6A 2(2) . . . . ?
C37A C36A C38A C33A 52.9(10) . . . . ?
C37A C36A C38A C40A -64.7(12) . . . . ?
C37A C36A C38A C41A 171.0(10) . . . . ?
C12A C13A C14A C9A 0.1(16) . . . . ?
C10 C9 C14 C13 -3.5(16) . . . . ?
C10 C9 C8 C7 -179.1(11) . . . . ?
C7 C4 C3 C2 175.5(12) . . . . ?
C7 C4 C5 C6 -176.9(11) . . . . ?
C42A C51A C46A O5A 8(3) . . . . ?
C42A C51A C46A C47A -177.1(17) . . . . ?
C42A C51A C50A C53A 141(2) . . . . ?
C42A C51A C50A C49A -113(2) . . . . ?
C42A C43A C44A F11A -50.1(19) . . . . ?
C42A C43A C44A F10A 65.4(17) . . . . ?
C42A C43A C44A C45A -174.0(13) . . . . ?
C25 C26 C27 N3 -2.0(17) . . . . ?
C32 C37 C36 C38 -35.0(13) . . . . ?
C32 C37 C36 C35 72.4(12) . . . . ?
C32 C33 C34 C35 73.8(11) . . . . ?
C32 C33 C38 C36 -52.0(10) . . . . ?
C32 C33 C38 C40 65.3(12) . . . . ?
C32 C33 C38 C39 -169.6(12) . . . . ?
C47 C53 C50 C51 52.7(10) . . . . ?
C47 C53 C50 C49 -56.9(11) . . . . ?
C47 C46 C51 C50 -2.3(14) . . . . ?
C47 C46 C51 C42 172.7(13) . . . . ?
C47 C48 C49 C50 -4.2(15) . . . . ?
C30A C29A C28A O2A 88.9(11) . . . . ?
C30A C29A C28A C37A -86.3(14) . . . . ?
C8 C9 C14 C13 174.2(10) . . . . ?
C8 C9 C10 C11 -175.1(10) . . . . ?
C15A C12A C11A C10A -173.3(10) . . . . ?
C50 C53 C47 C46 -54.4(12) . . . . ?
C50 C53 C47 C52 178.4(12) . . . . ?
C50 C53 C47 C48 53.4(11) . . . . ?
C50 C51 C42 O4 177.5(13) . . . . ?
C50 C51 C42 C43 -3(2) . . . . ?
C36 C37 C32 O3 179.9(12) . . . . ?
C36 C37 C32 C33 0.6(14) . . . . ?
C34A C35A C36A C37A -68.8(10) . . . . ?
C34A C35A C36A C38A 36.1(10) . . . . ?
C34A C33A C32A O3A 106.9(13) . . . . ?
C34A C33A C32A C37A -70.0(11) . . . . ?
C34A C33A C38A C36A 53.0(9) . . . . ?
C34A C33A C38A C40A 171.3(9) . . . . ?
C34A C33A C38A C41A -65.5(12) . . . . ?
C43 C44 C45 F13 68(3) . . . . ?
C43 C44 C45 F12 -74(3) . . . . ?
C43 C44 C45 F14 178.6(14) . . . . ?
C3 C4 C7 C8 13(2) . . . . ?
C3 C4 C5 C6 -2.0(19) . . . . ?
C55 C53 C47 C46 -172.4(14) . . . . ?
C55 C53 C47 C52 60.4(19) . . . . ?
C55 C53 C47 C48 -64.6(17) . . . . ?
C55 C53 C50 C51 171.9(10) . . . . ?
C55 C53 C50 C49 62.2(13) . . . . ?
C32A C33A C34A C35A 70.7(10) . . . . ?
C32A C33A C38A C36A -52.9(11) . . . . ?
C32A C33A C38A C40A 65.4(11) . . . . ?
C32A C33A C38A C41A -171.4(11) . . . . ?
C32A C37A C28A O2A 4.1(19) . . . . ?
C32A C37A C28A C29A 178.6(11) . . . . ?
C19A C18A C17A N1A -1.0(17) . . . . ?
C19A C18A C17A C16A 171.6(11) . . . . ?
C44 C43 C42 O4 91.2(15) . . . . ?
C44 C43 C42 C51 -88.1(18) . . . . ?
C34 C33 C32 O3 109.3(13) . . . . ?
C34 C33 C32 C37 -71.4(12) . . . . ?
C34 C33 C38 C36 53.7(10) . . . . ?
C34 C33 C38 C40 171.0(10) . . . . ?
C34 C33 C38 C39 -63.9(14) . . . . ?
C51A C42A C43A F9A 151.8(16) . . . . ?
C51A C42A C43A F8A 35(2) . . . . ?
C51A C42A C43A C44A -91(2) . . . . ?
C51A C46A C47A C52A 161.9(18) . . . . ?
C51A C46A C47A C53A 35.3(18) . . . . ?
C51A C46A C47A C48A -71.6(19) . . . . ?
C51A C50A C53A C47A 54.1(19) . . . . ?
C51A C50A C53A C54A -66(2) . . . . ?
C51A C50A C53A C55A 173.6(19) . . . . ?
C51A C50A C49A C48A -67.7(15) . . . . ?
C13 C12 C11 C10 -2.1(15) . . . . ?
C13 C12 C15 N4 -179.5(8) . . . . ?
C13 C12 C15 O1 3.0(14) . . . . ?
C2 C1 C6 C5 0(2) . . . . ?
C18A C19A C20A C21A 0.0(18) . . . . ?
C18A C17A C16A N2A 152.0(10) . . . . ?
C29A C30A C31A F6A -77.0(14) . . . . ?
C29A C30A C31A F5A 40.1(17) . . . . ?
C29A C30A C31A F7A 167.6(10) . . . . ?
C42 C51 C50 C53 152.3(15) . . . . ?
C42 C51 C50 C49 -102.1(18) . . . . ?
C42 C43 C44 F10 56.5(17) . . . . ?
C42 C43 C44 F11 -59.7(16) . . . . ?
C42 C43 C44 C45 -178.9(13) . . . . ?
C11A C10A C9A C8A 177.0(11) . . . . ?
C11A C10A C9A C14A -0.4(17) . . . . ?
C11A C12A C15A O1A 179.4(11) . . . . ?
C11A C12A C15A N4A 0.2(15) . . . . ?
C9A C10A C11A C12A -1.7(18) . . . . ?
C31A C30A C29A F1A -63.7(13) . . . . ?
C31A C30A C29A F2A 47.6(13) . . . . ?
C31A C30A C29A C28A 171.5(10) . . . . ?
C5 C4 C7 C8 -172.6(12) . . . . ?
C5 C4 C3 C2 1(2) . . . . ?
C41 C33 C32 O3 -15.1(19) . . . . ?
C41 C33 C32 C37 164.2(12) . . . . ?
C41 C33 C34 C35 -161.2(11) . . . . ?
C41 C33 C38 C36 -179.8(11) . . . . ?
C41 C33 C38 C40 -62.5(14) . . . . ?
C41 C33 C38 C39 62.6(17) . . . . ?
C38 C33 C32 O3 -145.6(12) . . . . ?
C38 C33 C32 C37 33.7(13) . . . . ?
C38 C33 C34 C35 -31.3(11) . . . . ?
C38 C36 C35 C34 40.7(12) . . . . ?
C2A C3A C4A C7A -176.4(11) . . . . ?
C2A C3A C4A C5A 0.1(18) . . . . ?
C2A C1A C6A C5A -3(2) . . . . ?
C24A C23A C58 N2A -140.3(12) . . . . ?
C46A C51A C50A C53A -35(2) . . . . ?
C46A C51A C50A C49A 70.5(17) . . . . ?
C46A C47A C53A C50A -53.3(16) . . . . ?
C46A C47A C53A C54A 63.5(17) . . . . ?
C46A C47A C53A C55A -170.5(16) . . . . ?
C46A C47A C48A C49A 71.0(15) . . . . ?
C52 C47 C48 C49 -160.1(12) . . . . ?
C38A C36A C37A C32A -33.6(12) . . . . ?
C38A C36A C37A C28A 151.3(13) . . . . ?
C38A C33A C34A C35A -32.3(10) . . . . ?
C38A C33A C32A O3A -148.8(12) . . . . ?
C38A C33A C32A C37A 34.3(12) . . . . ?
C19 C20 C21 N1 2.9(17) . . . . ?
C43A C42A C51A C46A -179.3(16) . . . . ?
C43A C42A C51A C50A 5(3) . . . . ?
C43A C44A C45A F13A -55.2(19) . . . . ?
C43A C44A C45A F14A 60.4(19) . . . . ?
C43A C44A C45A F12A -177.8(14) . . . . ?
C17A N1A C21A C20A -1.2(16) . . . . ?
C39A C33A C34A C35A -164.8(10) . . . . ?
C39A C33A C32A O3A -19.4(18) . . . . ?
C39A C33A C32A C37A 163.7(11) . . . . ?
C39A C33A C38A C36A -177.4(10) . . . . ?
C39A C33A C38A C40A -59.0(13) . . . . ?
C39A C33A C38A C41A 64.2(15) . . . . ?
C28A C37A C32A O3A -2(2) . . . . ?
C28A C37A C32A C33A 174.9(11) . . . . ?
C35 C36 C38 C33 -58.6(10) . . . . ?
C35 C36 C38 C40 -173.8(11) . . . . ?
C35 C36 C38 C39 59.5(14) . . . . ?
C4A C7A C8A C9A 173.7(11) . . . . ?
C4A C3A C2A C1A -1(2) . . . . ?
C4A C5A C6A C1A 2.5(19) . . . . ?
C20A C19A C18A C17A 0.2(18) . . . . ?
C16A N2A N4A C15A 131.6(10) . . . . ?
C16A N2A C58 C23A -173.6(10) . . . . ?
C47A C48A C49A C50A -3.0(16) . . . . ?
C52A C47A C53A C50A -176.6(17) . . . . ?
C52A C47A C53A C54A -60(2) . . . . ?
C52A C47A C53A C55A 66(2) . . . . ?
C52A C47A C48A C49A -163.8(15) . . . . ?
C50A C51A C46A O5A -176(2) . . . . ?
C50A C51A C46A C47A 0(2) . . . . ?
C6A C5A C4A C7A 175.7(11) . . . . ?
C6A C5A C4A C3A -0.9(17) . . . . ?
C53A C47A C48A C49A -32.6(15) . . . . ?
C53A C50A C49A C48A 37.4(16) . . . . ?
C48A C47A C53A C50A 53.7(16) . . . . ?
C48A C47A C53A C54A 170.5(14) . . . . ?
C48A C47A C53A C55A -63.5(18) . . . . ?
C49A C50A C53A C47A -54.6(15) . . . . ?
C49A C50A C53A C54A -174.3(15) . . . . ?
C49A C50A C53A C55A 65(2) . . . . ?
F35 C115 C116 F37 59(3) . . . . ?
F35 C115 C116 F38 176(2) . . . . ?
F35 C115 C116 C117 -64(3) . . . . ?
F35 C115 C118 O4A 134(3) . . . . ?
F35 C115 C118 C127 -36(5) . . . . ?
F36 C115 C116 F37 172(2) . . . . ?
F36 C115 C116 F38 -71(2) . . . . ?
F36 C115 C116 C117 49(3) . . . . ?
F36 C115 C118 O4A 13(4) . . . . ?
F36 C115 C118 C127 -157(4) . . . . ?
F37 C116 C117 F39 171(2) . . . . ?
F37 C116 C117 F40 -72(3) . . . . ?
F37 C116 C117 F41 54(3) . . . . ?
F38 C116 C117 F39 55(3) . . . . ?
F38 C116 C117 F40 171(2) . . . . ?
F38 C116 C117 F41 -63(2) . . . . ?
C115 C116 C117 F39 -64(3) . . . . ?
C115 C116 C117 F40 52(3) . . . . ?
C115 C116 C117 F41 178(2) . . . . ?
C115 C118 C127 C126 -9(6) . . . . ?
C115 C118 C127 C128 170(3) . . . . ?
C116 C115 C118 O4A -108(3) . . . . ?
C116 C115 C118 C127 82(5) . . . . ?
C118 C115 C116 F37 -62(3) . . . . ?
C118 C115 C116 F38 55(3) . . . . ?
C118 C115 C116 C117 175(2) . . . . ?
C118 C127 C128 O5A 4(7) . . . . ?
C118 C127 C128 C125 -176(4) . . . . ?
C119 C120 C125 C121 -35(3) . . . . ?
C119 C120 C125 C124 -163(3) . . . . ?
C119 C120 C125 C128 70(3) . . . . ?
C119 C126 C127 C118 -113(4) . . . . ?
C119 C126 C127 C128 68(3) . . . . ?
C120 C119 C126 C121 35(3) . . . . ?
C120 C119 C126 C127 -70(2) . . . . ?
C120 C125 C128 O5A 105(3) . . . . ?
C120 C125 C128 C127 -74(3) . . . . ?
C121 C125 C128 O5A -149(3) . . . . ?
C121 C125 C128 C127 32(3) . . . . ?
C121 C126 C127 C118 142(4) . . . . ?
C121 C126 C127 C128 -37(3) . . . . ?
C122 C121 C125 C120 -62(3) . . . . ?
C122 C121 C125 C124 68(3) . . . . ?
C122 C121 C125 C128 -168(2) . . . . ?
C122 C121 C126 C119 64(3) . . . . ?
C122 C121 C126 C127 171(3) . . . . ?
C123 C121 C125 C120 170(2) . . . . ?
C123 C121 C125 C124 -60(3) . . . . ?
C123 C121 C125 C128 64(3) . . . . ?
C123 C121 C126 C119 -174(2) . . . . ?
C123 C121 C126 C127 -67(3) . . . . ?
C124 C125 C128 O5A -25(5) . . . . ?
C124 C125 C128 C127 156(3) . . . . ?
C125 C121 C126 C119 -54(2) . . . . ?
C125 C121 C126 C127 53(3) . . . . ?
C126 C119 C120 C125 0(3) . . . . ?
C126 C121 C125 C120 55(2) . . . . ?
C126 C121 C125 C124 -175(3) . . . . ?
C126 C121 C125 C128 -51(2) . . . . ?
C126 C127 C128 O5A -177(4) . . . . ?
C126 C127 C128 C125 3(4) . . . . ?
C58 N2A N4A C15A -108.6(11) . . . . ?
C58 N2A C16A C17A 159.6(10) . . . . ?
C58 C23A C24A C25A -173.0(12) . . . . ?

_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 1.991
_oxdiff_exptl_absorpt_empirical_full_min 0.433
####################################################################### 
# 
# 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_sm
_database_code_depnum_ccdc_archive 'CCDC 2207712'
loop_
_audit_author_name
_audit_author_address
'Li-Rong Lin'
;Xiamen University
China
;
_audit_update_record             
;
2022-09-16 deposited with the CCDC.	2023-01-02 downloaded from the CCDC.
;
_audit_creation_date             2022-07-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H52 F17 N4 O7 Sm, H2 O'
_chemical_formula_sum            'C57 H54 F17 N4 O8 Sm'
_chemical_formula_weight         1396.39
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sm C52 F20 N8 O8'
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'
F F 0.0727 0.0534 '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'
Sm Sm -5.3236 12.2178 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   29.4870(4)
_cell_length_b                   20.0974(3)
_cell_length_c                   20.6981(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.2710(10)
_cell_angle_gamma                90
_cell_volume                     11647.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18167
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      74.4340
_cell_measurement_theta_min      2.2430
_shelx_estimated_absorpt_T_max   0.674
_shelx_estimated_absorpt_T_min   0.279
_exptl_absorpt_coefficient_mu    8.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39113
_diffrn_reflns_point_group_measured_fraction_full 0.841
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.498
_diffrn_reflns_theta_min         2.248
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00 -14.00   0.50    4.00    --  -43.09 -28.00 -67.00  164
  2  ω    -22.00   3.00   0.50    4.00    --  -43.09  28.00  94.00   50
  3  ω   -170.00 -79.00   0.50   15.00    --  -96.00 -28.00 -67.00  182
  4  ω    126.00 176.00   0.50   15.00    --  109.59  28.00  94.00  100
  5  ω     82.00 107.00   0.50   15.00    --  109.59  28.00  94.00   50
  6  ω    -41.00  35.00   0.50    4.00    --  -43.09  37.00  90.00  152
  7  ω     66.00 124.00   0.50    4.00    --   43.09 178.00 -60.00  116
  8  ω     63.00 110.00   0.50    4.00    --   43.09  28.00  94.00   94
  9  ω     78.00 106.00   0.50    4.00    --   43.09 178.00-120.00   56
 10  ω   -102.00 -48.00   0.50   15.00    --  -96.00  77.00 150.00  108
 11  ω    -70.00 -21.00   0.50   15.00    --  -96.00  61.00-120.00   98
 12  ω    -51.00 -26.00   0.50   15.00    --  -96.00  45.00  90.00   50
 13  ω    -85.00 -31.00   0.50   15.00    --  -96.00 125.00 120.00  108
 14  ω    -57.00 -29.00   0.50   15.00    --  -96.00  61.00 150.00   56
 15  ω    -46.00 -19.00   0.50   15.00    --  -96.00  45.00-120.00   54
 16  ω    -45.00 -19.00   0.50   15.00    --  -96.00  45.00 -90.00   52
 17  ω    -65.00 -21.00   0.50   15.00    --  -96.00  61.00-150.00   88
 18  ω     43.00  70.00   0.50   15.00    --  109.59 -61.00 -60.00   54
 19  ω     63.00 103.00   0.50   15.00    --  109.59 -77.00 150.00   80
 20  ω     41.00  69.00   0.50   15.00    --  109.59 -61.00  60.00   56
 21  ω     37.00 102.00   0.50   15.00    --  109.59 -77.00 -90.00  130
 22  ω     63.00 101.00   0.50   15.00    --  109.59 -94.00 150.00   76
 23  ω     37.00  69.00   0.50   15.00    --  109.59 -61.00 -90.00   64
 24  ω     86.00 156.00   0.50   15.00    --  109.59  45.00  30.00  140
 25  ω     44.00 109.00   0.50   15.00    --  109.59-125.00 150.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0194626000
_diffrn_orient_matrix_UB_12      0.0634460000
_diffrn_orient_matrix_UB_13      0.0236668000
_diffrn_orient_matrix_UB_21      -0.0046696000
_diffrn_orient_matrix_UB_22      -0.0376654000
_diffrn_orient_matrix_UB_23      0.0623888000
_diffrn_orient_matrix_UB_31      0.0512729000
_diffrn_orient_matrix_UB_32      0.0207458000
_diffrn_orient_matrix_UB_33      0.0411444000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.605
_reflns_Friedel_fraction_full    0.678
_reflns_Friedel_fraction_max     0.607
_reflns_number_gt                16396
_reflns_number_total             18886
_reflns_odcompleteness_completeness 99.54
_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.
 
 _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 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.770
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 5424 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(3)
_refine_ls_extinction_coef       0.000080(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1926
_refine_ls_number_reflns         18886
_refine_ls_number_restraints     1909
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.072
_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)+(0.0873P)²+15.0481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1441
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C62-C63 = C44A-C43A
 1.51 with sigma of 0.01
 C62-C83 = C44A-C45A
 1.51 with sigma of 0.01
 F13A-C45A = F12A-C45A = F14A-C45A = F27-C83 = F39-C83 = F37-C83
 1.35 with sigma of 0.01
 O2-HWB
 2.59 with sigma of 0.01
 HWA-O7
 2.035 with sigma of 0.01
 F14-C45 \\sim F12-C45 \\sim F13-C45
 with sigma of 0.01
 O5A-C46A \\sim O5A-C59
 with sigma of 0.02
 F14A-C44A \\sim F37-C62
 with sigma of 0.04
 O4A-C42A \\sim O4A-C66
 with sigma of 0.02
 F8A-C43A \\sim F32-C63
 with sigma of 0.02
 F10A-C45A \\sim F40-C83
 with sigma of 0.04
 F13A-F12A \\sim F39-F27
 with sigma of 0.04
 C55A-C54A \\sim C60-C67
 with sigma of 0.04
 C46A-C47A \\sim C59-C64
 with sigma of 0.02
 C50A-C48A \\sim C65-C58
 with sigma of 0.04
 C46A-C51A \\sim C59-C93A
 with sigma of 0.02
 C47A-C42A \\sim C64-C66
 with sigma of 0.02
 C42A-C48A \\sim C66-C58
 with sigma of 0.04
 C47A-C48A \\sim C64-C58
 with sigma of 0.02
 F11A-C45A \\sim F19-C83
 with sigma of 0.04
 F9A-C43A \\sim F35-C63
 with sigma of 0.02
 C53A-C50A \\sim C89A-C65
 with sigma of 0.04
 F10A-C44A \\sim F40-C62
 with sigma of 0.02
 C42A-C43A \\sim C66-C63
 with sigma of 0.02
 F10A-F11A \\sim F40-F19
 with sigma of 0.04
 F14A-C45A \\sim F37-C83
 with sigma of 0.02
 F11A-C44A \\sim F19-C62
 with sigma of 0.02
 C43A-C45A \\sim C63-C83
 with sigma of 0.04
 F13A-C45A \\sim F39-C83
 with sigma of 0.02
 C55A-C51A \\sim C60-C93A
 with sigma of 0.04
 C43A-C44A \\sim C63-C62
 with sigma of 0.02
 C51A-C54A \\sim C93A-C67
 with sigma of 0.04
 C52A-C50A \\sim C61-C65
 with sigma of 0.04
 C44A-C45A \\sim C62-C83
 with sigma of 0.02
 C55A-C53A \\sim C60-C89A
 with sigma of 0.02
 F9A-C44A \\sim F35-C62
 with sigma of 0.04
 F10A-C43A \\sim F40-C63
 with sigma of 0.04
 C53A-C51A \\sim C89A-C93A
 with sigma of 0.02
 C42A-C44A \\sim C66-C62
 with sigma of 0.04
 C53A-C48A \\sim C89A-C58
 with sigma of 0.02
 C53A-C54A \\sim C89A-C67
 with sigma of 0.02
 F14A-F13A \\sim F37-F39
 with sigma of 0.04
 F14A-F12A \\sim F37-F27
 with sigma of 0.04
 F11A-C43A \\sim F19-C63
 with sigma of 0.04
 C51A-C52A \\sim C93A-C61
 with sigma of 0.02
 C51A-C50A \\sim C93A-C65
 with sigma of 0.02
 F13A-C44A \\sim F39-C62
 with sigma of 0.04
 F12A-C45A \\sim F27-C83
 with sigma of 0.02
 C50A-C49A \\sim C65-C115
 with sigma of 0.02
 C48A-C49A \\sim C58-C115
 with sigma of 0.02
 O5A-C47A \\sim O5A-C64
 with sigma of 0.04
 C44A-F12A \\sim C62-F27
 with sigma of 0.04
 O5A-C51A \\sim O5A-C93A
 with sigma of 0.04
 O4A-C47A \\sim O4A-C64
 with sigma of 0.04
 O4A-C43A \\sim O4A-C63
 with sigma of 0.04
 C55A-C48A \\sim C60-C58
 with sigma of 0.04
 F8A-F9A \\sim F32-F35
 with sigma of 0.04
 F8A-C42A \\sim F32-C66
 with sigma of 0.04
 C53A-C52A \\sim C89A-C61
 with sigma of 0.04
 F8A-C44A \\sim F32-C62
 with sigma of 0.04
 C53A-C49A \\sim C89A-C115
 with sigma of 0.04
 C51A-C48A \\sim C93A-C58
 with sigma of 0.04
 C46A-C42A \\sim C59-C66
 with sigma of 0.04
 C51A-C49A \\sim C93A-C115
 with sigma of 0.04
 C46A-C53A \\sim C59-C89A
 with sigma of 0.04
 C46A-C52A \\sim C59-C61
 with sigma of 0.04
 C46A-C50A \\sim C59-C65
 with sigma of 0.04
 C48A-C54A \\sim C58-C67
 with sigma of 0.04
 C46A-C48A \\sim C59-C58
 with sigma of 0.04
 C47A-C43A \\sim C64-C63
 with sigma of 0.04
 C47A-C53A \\sim C64-C89A
 with sigma of 0.04
 C47A-C51A \\sim C64-C93A
 with sigma of 0.04
 C47A-C49A \\sim C64-C115
 with sigma of 0.04
 F9A-C42A \\sim F35-C66
 with sigma of 0.04
 F11-C44 \\sim F41-C116
 with sigma of 0.02
 F9-C42 \\sim F43-C73A
 with sigma of 0.04
 F13-C44 \\sim F47-C116
 with sigma of 0.04
 F12-F14 \\sim F23-F29
 with sigma of 0.04
 F14-C44 \\sim F29-C116
 with sigma of 0.04
 C46-C43 \\sim C46-C91A
 with sigma of 0.04
 F9-C43 \\sim F43-C91A
 with sigma of 0.02
 F12-C45 \\sim F23-C68
 with sigma of 0.02
 O4-C42 \\sim O4-C73A
 with sigma of 0.02
 F14-C45 \\sim F29-C68
 with sigma of 0.02
 F12-C44 \\sim F23-C116
 with sigma of 0.04
 C42-C46 \\sim C73A-C46
 with sigma of 0.02
 C42-C43 \\sim C73A-C91A
 with sigma of 0.02
 C43-C44 \\sim C91A-C116
 with sigma of 0.02
 F13-C45 \\sim F47-C68
 with sigma of 0.02
 C44-C45 \\sim C116-C68
 with sigma of 0.02
 F12-F13 \\sim F23-F47
 with sigma of 0.04
 F14-F13 \\sim F29-F47
 with sigma of 0.04
 O4-C43 \\sim O4-C91A
 with sigma of 0.04
 F11-F10 \\sim F41-F45
 with sigma of 0.04
 F11-C43 \\sim F41-C91A
 with sigma of 0.04
 C42-C44 \\sim C73A-C116
 with sigma of 0.04
 F11-C45 \\sim F41-C68
 with sigma of 0.04
 C43-C45 \\sim C91A-C68
 with sigma of 0.04
 F8-F9 \\sim F21-F43
 with sigma of 0.04
 F8-C42 \\sim F21-C73A
 with sigma of 0.04
 F8-C44 \\sim F21-C116
 with sigma of 0.04
 F10-C43 \\sim F45-C91A
 with sigma of 0.04
 F10-C45 \\sim F45-C68
 with sigma of 0.04
 F8-C43 \\sim F21-C91A
 with sigma of 0.02
 F9-C44 \\sim F43-C116
 with sigma of 0.04
 F10-C44 \\sim F45-C116
 with sigma of 0.02
 F17A-C57A \\sim F25-C57A
 with sigma of 0.02
 F4-C30 \\sim F36A-C30
 with sigma of 0.02
 C57A-F16A \\sim C57A-F49
 with sigma of 0.02
 F3-C30 \\sim F30A-C30
 with sigma of 0.02
 F15A-C57A \\sim F30-C57A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O4A \\sim F8A \\sim C47A \\sim F9A \\sim F10A \\sim C42A \\sim F14A \\sim F11A
\\sim F13A \\sim C43A \\sim C44A \\sim C53A \\sim F12A \\sim C50A \\sim C48A
\\sim C49A \\sim C45A \\sim C58 \\sim C115 \\sim C64 \\sim F32 \\sim F35 \\sim
F40 \\sim C66 \\sim F37 \\sim F19 \\sim F39 \\sim C63 \\sim C62 \\sim F27 \\sim
C83 \\sim O5A \\sim C46A \\sim C55A \\sim C51A \\sim C52A \\sim C54A \\sim C60
\\sim C89A \\sim C93A \\sim C65 \\sim C67 \\sim C59 \\sim C61 \\sim H11: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F11 \\sim F8 \\sim F10 \\sim F9 \\sim F12 \\sim F14 \\sim C43 \\sim F13 \\sim
C44 \\sim C45 \\sim F41 \\sim F21 \\sim F43 \\sim F29 \\sim C91A \\sim C116
\\sim C68 \\sim F45 \\sim F23 \\sim F47 \\sim C42 \\sim C73A \\sim O4: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F17A \\sim F15A \\sim C57A \\sim F16A \\sim F30 \\sim F49 \\sim F25: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F7 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim C30 \\sim C31 \\sim F30A \\sim
F36A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
4. Rigid body (RIGU) restrains
 F8A, C46A, C47A, F10A, F14A, F11A, F13A, C43A, C44A, C55A, C53A, C51A, C52A,
 F12A, C50A, C48A, C54A, C49A, C45A, C60, C89A, C93A, C61, C65, C58, C67, C115,
 C59, C64, F40, F37, C63, C62, F27, C83, O4A, F9A, C42A, F32, F35, C66, F19,
 F39, O5A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F11, F8, F10, F9, F12, F14, C43, F13, C44, C45, F41, F21, F43, F29, C91A,
 C116, C68, F45, F23, F47, C42, C73A, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(C60)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C89A)=Sof(C93A)=Sof(C61)=Sof(H47D)=
 Sof(H47E)=Sof(H47F)=Sof(C65)=Sof(H51C)=Sof(H51D)=Sof(C58)=Sof(H13A)=Sof(C67)=
 Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C115)=Sof(H11G)=Sof(H11H)=Sof(C59)=Sof(C64)=
 Sof(F32)=Sof(F35)=Sof(F40)=Sof(C66)=Sof(F37)=Sof(F19)=Sof(F39)=Sof(C63)=
 Sof(C62)=Sof(F27)=Sof(C83)=1-FVAR(1)
 Sof(F8A)=Sof(C46A)=Sof(C47A)=Sof(F9A)=Sof(F10A)=Sof(C42A)=Sof(F14A)=Sof(F11A)=
 Sof(F13A)=Sof(C43A)=Sof(C44A)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=
 Sof(C53A)=Sof(C51A)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(F12A)=
 Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C48A)=Sof(H48A)=Sof(C54A)=Sof(H54D)=
 Sof(H54E)=Sof(H54F)=Sof(C49A)=Sof(H49C)=Sof(H49D)=Sof(C45A)=FVAR(1)
 Sof(F41)=Sof(F21)=Sof(F43)=Sof(F29)=Sof(C73A)=Sof(C91A)=Sof(C116)=Sof(C68)=
 Sof(F45)=Sof(F23)=Sof(F47)=1-FVAR(2)
 Sof(F11)=Sof(F8)=Sof(F10)=Sof(F9)=Sof(F12)=Sof(F14)=Sof(C42)=Sof(C43)=
 Sof(F13)=Sof(C44)=Sof(C45)=FVAR(2)
 Sof(F30)=Sof(F49)=Sof(F25)=1-FVAR(3)
 Sof(F17A)=Sof(F15A)=Sof(F16A)=FVAR(3)
 Sof(F30A)=Sof(F36A)=1-FVAR(4)
 Sof(F3)=Sof(F4)=FVAR(4)
6.a Free rotating group:
 OWA(HWAA,HWAB), OW(HWA,HWB)
6.b Ternary CH refined with riding coordinates:
 C34A(H34C), C36(H36), C51(H51), C48A(H48A), C58(H13A)
6.c Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C21A(H21A,H21B), C16(H16A,H16B), C35A(H35C,H35D), C22(H22A,
 H22B), C22A(H22C,H22D), C49(H49A,H49B), C36A(H36A,H36B), C50(H50A,H50B),
 C50A(H50C,H50D), C35(H35A,H35B), C49A(H49C,H49D), C65(H51C,H51D), C115(H11G,
 H11H)
6.d Aromatic/amide H refined with riding coordinates:
 C13A(H13B), N4(H4), C1(H1), C20(H20), C10(H10), N4A(H4A), C21(H21),
 C17A(H17A), C24A(H24A), C7A(H7A), C11(H11), C8(H8), C14A(H14A), C3A(H3A),
 C5A(H5A), C19A(H19A), C16A(H16C), C25A(H25A), C14(H14), C18A(H18A), C2(H2),
 C25(H25), C18(H18), C27A(H27A), C24(H24), C2A(H2A), C27(H27), C19(H19),
 C11A(H11A), C8A(H8A), C7(H7), C6A(H6A), C3(H3), C5(H5), C6(H6), C26(H26),
 C10A(H10A), C26A(H26A), C1A(H1A), C13(H13)
6.e Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C41A(H41D,H41E,H41F), C54(H54A,H54B,H54C), C53(H53A,H53B,
 H53C), C39(H39A,H39B,H39C), C55(H55A,H55B,H55C), C55A(H55D,H55E,H55F),
 C52A(H52A,H52B,H52C), C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F), C40(H40A,
 H40B,H40C), C54A(H54D,H54E,H54F), C60(H11D,H11E,H11F), C61(H47D,H47E,H47F),
 C67(H53D,H53E,H53F)
;
_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
Sm Sm 0.24830(2) 0.63592(2) -0.04107(2) 0.03707(14) Uani 1 1 d . . . . .
Sm2 Sm 0.24741(2) 0.86259(2) 0.45013(2) 0.04310(16) Uani 1 1 d . . . . .
O6 O 0.2701(3) 0.5550(4) -0.1086(3) 0.0518(17) Uani 1 1 d . . . . .
F2A F 0.1658(2) 1.0702(3) 0.5721(3) 0.0537(13) Uani 1 1 d . . . . .
F2 F 0.2448(2) 0.4755(3) 0.1311(3) 0.0562(14) Uani 1 1 d . . . . .
N1A N 0.2751(3) 0.7994(5) 0.5671(4) 0.0473(19) Uani 1 1 d . . . . .
O2 O 0.2280(2) 0.5576(3) 0.0313(3) 0.0411(14) Uani 1 1 d D . . . .
N2A N 0.2391(3) 0.7254(5) 0.4474(4) 0.051(2) Uani 1 1 d . . . . .
O1A O 0.1763(2) 0.8142(4) 0.4679(3) 0.0483(16) Uani 1 1 d . . . . .
O5A O 0.3172(2) 0.9149(4) 0.5288(3) 0.0515(16) Uani 1 1 d D U . . .
F1A F 0.23282(19) 1.0199(4) 0.6209(2) 0.0554(14) Uani 1 1 d . . . . .
O3 O 0.1735(2) 0.5795(4) -0.1063(3) 0.0431(14) Uani 1 1 d . . . . .
O4 O 0.3161(2) 0.6902(4) -0.0574(3) 0.0487(15) Uani 1 1 d D U . . .
F16 F 0.2978(3) 0.5996(4) -0.2089(4) 0.089(2) Uani 1 1 d . . . . .
F3A F 0.1900(3) 0.9125(4) 0.6451(4) 0.080(2) Uani 1 1 d . . . . .
F1 F 0.1767(2) 0.4276(3) 0.0922(3) 0.0582(14) Uani 1 1 d . . . . .
F11 F 0.4392(6) 0.6760(10) -0.0834(11) 0.073(5) Uani 0.626(9) 1 d D U P A 1
OWA O 0.2883(3) 1.0654(5) 0.5131(4) 0.069(2) Uani 1 1 d G . . . .
HWAA H 0.2849 1.0515 0.4730 0.103 Uiso 1 1 d G U . . .
HWAB H 0.2914 1.0302 0.5368 0.103 Uiso 1 1 d G U . . .
F7 F 0.1693(4) 0.5392(5) 0.2553(4) 0.097(3) Uani 1 1 d . U . . .
O3A O 0.1758(2) 0.9209(4) 0.3786(3) 0.0522(17) Uani 1 1 d . . . . .
F4A F 0.1194(2) 0.9480(4) 0.5833(3) 0.077(2) Uani 1 1 d . . . . .
C13A C 0.1050(3) 0.7810(6) 0.5238(4) 0.050(2) Uani 1 1 d . . . . .
H13B H 0.1107 0.8265 0.5169 0.060 Uiso 1 1 calc R U . . .
O7A O 0.3115(4) 1.0391(6) 0.3981(5) 0.094(3) Uani 1 1 d . . . . .
O1 O 0.1778(2) 0.6855(3) -0.0204(3) 0.0443(14) Uani 1 1 d . . . . .
N4 N 0.1937(3) 0.7917(5) -0.0379(4) 0.0469(18) Uani 1 1 d . . . . .
H4 H 0.1831 0.8329 -0.0450 0.056 Uiso 1 1 calc R U . . .
O4A O 0.3169(2) 0.8112(4) 0.4353(3) 0.0537(16) Uani 1 1 d D U . . .
F6A F 0.1199(3) 1.0409(5) 0.6683(4) 0.102(3) Uani 1 1 d . . . . .
C20A C 0.2802(3) 0.7333(6) 0.5701(5) 0.050(2) Uani 1 1 d . . . . .
C15A C 0.1686(3) 0.7544(6) 0.4741(4) 0.050(3) Uani 1 1 d . . . . .
F8A F 0.4262(5) 0.8295(7) 0.4030(7) 0.067(3) Uani 0.668(7) 1 d D U P B 1
C34 C 0.0617(4) 0.5640(7) -0.1022(6) 0.062(3) Uani 1 1 d . . . . .
H34A H 0.0718 0.6110 -0.0941 0.074 Uiso 1 1 calc R U . . .
H34B H 0.0284 0.5626 -0.1331 0.074 Uiso 1 1 calc R U . . .
O5 O 0.3203(2) 0.5827(4) 0.0357(3) 0.0440(14) Uani 1 1 d . . . . .
O2A O 0.2233(2) 0.9402(4) 0.5186(3) 0.0464(15) Uani 1 1 d . . . . .
F15 F 0.3080(4) 0.5002(5) -0.2337(4) 0.104(3) Uani 1 1 d . . . . .
C1 C -0.0862(3) 0.8158(6) 0.2557(5) 0.049(2) Uani 1 1 d . . . . .
H1 H -0.1051 0.8238 0.2846 0.059 Uiso 1 1 calc R U . . .
C23A C 0.2172(4) 0.7397(6) 0.3220(5) 0.050(2) Uani 1 1 d . . . . .
F8 F 0.3585(4) 0.8011(7) -0.0740(8) 0.071(3) Uani 0.626(9) 1 d D U P A 1
C4 C -0.0314(3) 0.7926(6) 0.1697(4) 0.047(2) Uani 1 1 d . . . . .
F5A F 0.1922(3) 1.0332(5) 0.7219(4) 0.100(3) Uani 1 1 d . . . . .
N1 N 0.2155(3) 0.6926(4) -0.1608(4) 0.0447(18) Uani 1 1 d . . . . .
C34A C 0.1036(3) 1.0322(6) 0.4395(5) 0.051(2) Uani 1 1 d . . . . .
H34C H 0.0925 1.0432 0.4792 0.062 Uiso 1 1 calc R U . . .
C20 C 0.1848(4) 0.6762(6) -0.2806(4) 0.053(2) Uani 1 1 d . . . . .
H20 H 0.1740 0.6468 -0.3182 0.064 Uiso 1 1 calc R U . . .
OW O 0.2934(4) 0.4316(4) 0.0145(4) 0.071(2) Uani 1 1 d G . . . .
HWA H 0.2827 0.4434 -0.0280 0.107 Uiso 1 1 d DG U . . .
HWB H 0.2922 0.4677 0.0370 0.107 Uiso 1 1 d DG U . . .
C10 C 0.0851(4) 0.8459(6) 0.0507(5) 0.053(2) Uani 1 1 d . . . . .
H10 H 0.0793 0.8910 0.0595 0.064 Uiso 1 1 calc R U . . .
C29A C 0.1867(3) 1.0087(5) 0.5804(4) 0.046(2) Uani 1 1 d . . . . .
N3A N 0.2169(3) 0.8054(5) 0.3310(4) 0.051(2) Uani 1 1 d . . . . .
F3 F 0.1391(4) 0.5591(6) 0.1170(4) 0.076(3) Uani 0.776(14) 1 d D U P C 1
C46A C 0.3611(4) 0.9115(9) 0.5387(7) 0.049(3) Uani 0.668(7) 1 d D U P B 1
F17 F 0.3626(3) 0.5510(6) -0.1578(4) 0.097(3) Uani 1 1 d . . . . .
N4A N 0.1953(3) 0.7063(5) 0.4574(4) 0.051(2) Uani 1 1 d . . . . .
H4A H 0.1858 0.6646 0.4529 0.061 Uiso 1 1 calc R U . . .
F10 F 0.3724(6) 0.7018(9) -0.1563(8) 0.079(4) Uani 0.626(9) 1 d D U P A 1
N2 N 0.2384(3) 0.7731(4) -0.0456(3) 0.0428(17) Uani 1 1 d . . . . .
C21 C 0.1979(3) 0.6523(5) -0.2156(4) 0.047(2) Uani 1 1 d . . . . .
H21 H 0.1946 0.6061 -0.2086 0.056 Uiso 1 1 calc R U . . .
C17A C 0.2926(4) 0.8005(7) 0.6878(5) 0.061(3) Uani 1 1 d . . . . .
H17A H 0.2982 0.8255 0.7285 0.073 Uiso 1 1 calc R U . . .
C12 C 0.1280(3) 0.7653(5) 0.0055(4) 0.045(2) Uani 1 1 d . . . . .
C28A C 0.1865(3) 0.9774(5) 0.5138(4) 0.045(2) Uani 1 1 d . . . . .
C24A C 0.1993(4) 0.7106(7) 0.2582(5) 0.060(3) Uani 1 1 d . . . . .
H24A H 0.1994 0.6636 0.2537 0.072 Uiso 1 1 calc R U . . .
C56A C 0.2982(5) 0.9854(7) 0.3721(5) 0.065(3) Uani 1 1 d . . . . .
C47A C 0.3860(4) 0.8742(9) 0.5020(6) 0.050(3) Uani 0.668(7) 1 d D U P B 1
F4 F 0.2143(3) 0.5789(4) 0.1737(4) 0.065(3) Uani 0.776(14) 1 d D U P C 1
C7A C 0.0002(3) 0.7152(6) 0.6228(5) 0.053(2) Uani 1 1 d . . . . .
H7A H -0.0026 0.7596 0.6065 0.064 Uiso 1 1 calc R U . . .
F9A F 0.3605(3) 0.7754(6) 0.3513(5) 0.064(2) Uani 0.668(7) 1 d D U P B 1
C21A C 0.2779(4) 0.6982(6) 0.5054(5) 0.054(3) Uani 1 1 d . . . . .
H21A H 0.3088 0.7033 0.4964 0.065 Uiso 1 1 calc R U . . .
H21B H 0.2725 0.6501 0.5102 0.065 Uiso 1 1 calc R U . . .
C11 C 0.1192(4) 0.8317(6) 0.0193(5) 0.054(2) Uani 1 1 d . . . . .
H11 H 0.1365 0.8668 0.0071 0.065 Uiso 1 1 calc R U . . .
C41 C 0.1274(4) 0.4040(6) -0.1203(6) 0.069(3) Uani 1 1 d . . . . .
H41A H 0.1278 0.3632 -0.0943 0.104 Uiso 1 1 calc R U . . .
H41B H 0.1592 0.4242 -0.1060 0.104 Uiso 1 1 calc R U . . .
H41C H 0.1182 0.3934 -0.1689 0.104 Uiso 1 1 calc R U . . .
C8 C 0.0260(4) 0.8164(6) 0.1068(5) 0.057(3) Uani 1 1 d . . . . .
H8 H 0.0241 0.8622 0.1168 0.069 Uiso 1 1 calc R U . . .
C9A C 0.0624(4) 0.6971(6) 0.5675(5) 0.053(2) Uani 1 1 d . . . . .
C57 C 0.3169(4) 0.5409(6) -0.1822(5) 0.059(3) Uani 1 1 d . . . . .
F9 F 0.4249(5) 0.7710(7) 0.0034(7) 0.072(3) Uani 0.626(9) 1 d D U P A 1
F10A F 0.4456(5) 0.7416(7) 0.5090(6) 0.087(3) Uani 0.668(7) 1 d D U P B 1
F12 F 0.4044(6) 0.8259(10) -0.1682(10) 0.104(5) Uani 0.626(9) 1 d D U P A 1
C42A C 0.3616(5) 0.8234(11) 0.4591(7) 0.058(3) Uani 0.668(7) 1 d D U P B 1
C14A C 0.0717(4) 0.7629(6) 0.5556(5) 0.052(2) Uani 1 1 d . . . . .
H14A H 0.0547 0.7970 0.5699 0.062 Uiso 1 1 calc R U . . .
C33A C 0.1483(3) 0.9880(5) 0.4560(4) 0.046(2) Uani 1 1 d . . . . .
C12A C 0.1300(3) 0.7310(6) 0.5021(4) 0.049(2) Uani 1 1 d . . . . .
C3A C -0.0250(4) 0.6364(8) 0.6996(6) 0.067(3) Uani 1 1 d . . . . .
H3A H -0.0034 0.6037 0.6936 0.081 Uiso 1 1 calc R U . . .
C37A C 0.1026(4) 0.9862(6) 0.3388(5) 0.053(2) Uani 1 1 d . . . . .
N3 N 0.2773(3) 0.7008(5) 0.0759(4) 0.049(2) Uani 1 1 d . . . . .
C16 C 0.2419(3) 0.8004(5) -0.1098(5) 0.045(2) Uani 1 1 d . . . . .
H16A H 0.2761 0.8060 -0.1057 0.054 Uiso 1 1 calc R U . . .
H16B H 0.2270 0.8451 -0.1172 0.054 Uiso 1 1 calc R U . . .
C32A C 0.1470(3) 0.9597(5) 0.3921(4) 0.046(2) Uani 1 1 d . . . . .
C37 C 0.1508(3) 0.5132(5) -0.0231(4) 0.046(2) Uani 1 1 d . . . . .
C5A C -0.0623(3) 0.7431(6) 0.6743(5) 0.052(2) Uani 1 1 d . . . . .
H5A H -0.0666 0.7840 0.6500 0.063 Uiso 1 1 calc R U . . .
C23 C 0.2791(4) 0.7688(6) 0.0784(5) 0.050(2) Uani 1 1 d . . . . .
C19A C 0.2899(4) 0.6978(7) 0.6315(5) 0.061(3) Uani 1 1 d . . . . .
H19A H 0.2918 0.6506 0.6320 0.073 Uiso 1 1 calc R U . . .
C16A C 0.2808(3) 0.8328(7) 0.6262(4) 0.053(3) Uani 1 1 d . . . . .
H16C H 0.2765 0.8797 0.6249 0.064 Uiso 1 1 calc R U . . .
F7A F 0.1438(4) 0.9535(4) 0.7244(4) 0.103(3) Uani 1 1 d . . . . .
C35A C 0.1141(4) 1.0920(6) 0.4010(5) 0.057(2) Uani 1 1 d . . . . .
H35C H 0.1452 1.1126 0.4258 0.069 Uiso 1 1 calc R U . . .
H35D H 0.0887 1.1261 0.3930 0.069 Uiso 1 1 calc R U . . .
C25A C 0.1813(4) 0.7504(7) 0.2013(5) 0.062(3) Uani 1 1 d . . . . .
H25A H 0.1685 0.7313 0.1573 0.074 Uiso 1 1 calc R U . . .
C31A C 0.1570(4) 0.9983(7) 0.6868(5) 0.060(3) Uani 1 1 d . . . . .
C41A C 0.0878(4) 0.9468(6) 0.2733(5) 0.065(3) Uani 1 1 d . . . . .
H41D H 0.1142 0.9458 0.2540 0.098 Uiso 1 1 calc R U . . .
H41E H 0.0598 0.9678 0.2409 0.098 Uiso 1 1 calc R U . . .
H41F H 0.0797 0.9013 0.2826 0.098 Uiso 1 1 calc R U . . .
C22 C 0.2765(3) 0.8027(6) 0.0128(5) 0.051(2) Uani 1 1 d . . . . .
H22A H 0.2699 0.8506 0.0163 0.061 Uiso 1 1 calc R U . . .
H22B H 0.3077 0.7986 0.0046 0.061 Uiso 1 1 calc R U . . .
C14 C 0.0665(4) 0.7310(7) 0.0529(5) 0.057(3) Uani 1 1 d . . . . .
H14 H 0.0474 0.6965 0.0623 0.068 Uiso 1 1 calc R U . . .
F14A F 0.4718(6) 0.7067(10) 0.3869(9) 0.122(4) Uani 0.668(7) 1 d D U P B 1
F11A F 0.3797(4) 0.6892(6) 0.4586(6) 0.078(3) Uani 0.668(7) 1 d D U P B 1
C22A C 0.2421(4) 0.6979(6) 0.3827(5) 0.056(3) Uani 1 1 d . . . . .
H22C H 0.2278 0.6528 0.3762 0.067 Uiso 1 1 calc R U . . .
H22D H 0.2761 0.6935 0.3857 0.067 Uiso 1 1 calc R U . . .
C18A C 0.2964(4) 0.7330(7) 0.6908(5) 0.067(3) Uani 1 1 d . . . . .
H18A H 0.3034 0.7105 0.7332 0.080 Uiso 1 1 calc R U . . .
C2 C -0.0557(4) 0.8630(7) 0.2475(6) 0.067(3) Uani 1 1 d . . . . .
H2 H -0.0530 0.9041 0.2711 0.081 Uiso 1 1 calc R U . . .
F17A F 0.3082(8) 1.0033(10) 0.2638(10) 0.086(5) Uani 0.598(16) 1 d D U P D 1
C54 C 0.4920(4) 0.5472(9) 0.1341(6) 0.084(5) Uani 1 1 d . . . . .
H54A H 0.4987 0.5761 0.1741 0.126 Uiso 1 1 calc R U . . .
H54B H 0.5176 0.5520 0.1134 0.126 Uiso 1 1 calc R U . . .
H54C H 0.4904 0.5008 0.1478 0.126 Uiso 1 1 calc R U . . .
O6A O 0.2715(3) 0.9427(4) 0.3853(3) 0.0549(17) Uani 1 1 d . . . . .
C53 C 0.4352(4) 0.5219(9) 0.0210(6) 0.075(4) Uani 1 1 d . . . . .
H53A H 0.4377 0.4753 0.0359 0.113 Uiso 1 1 calc R U . . .
H53B H 0.4590 0.5308 -0.0020 0.113 Uiso 1 1 calc R U . . .
H53C H 0.4032 0.5302 -0.0105 0.113 Uiso 1 1 calc R U . . .
C36 C 0.1044(4) 0.4748(6) -0.0322(5) 0.060(3) Uani 1 1 d . . . . .
H36 H 0.1065 0.4381 0.0013 0.072 Uiso 1 1 calc R U . . .
C25 C 0.2932(4) 0.7661(8) 0.1992(5) 0.068(3) Uani 1 1 d . . . . .
H25 H 0.2984 0.7887 0.2413 0.082 Uiso 1 1 calc R U . . .
F13A F 0.4051(5) 0.6743(9) 0.3293(8) 0.117(4) Uani 0.668(7) 1 d D U P B 1
C18 C 0.2038(4) 0.7852(6) -0.2353(5) 0.051(2) Uani 1 1 d . . . . .
H18 H 0.2048 0.8320 -0.2411 0.061 Uiso 1 1 calc R U . . .
C27A C 0.2006(4) 0.8434(6) 0.2753(5) 0.053(2) Uani 1 1 d . . . . .
H27A H 0.2015 0.8903 0.2809 0.063 Uiso 1 1 calc R U . . .
C56 C 0.2971(4) 0.5156(6) -0.1263(5) 0.056(3) Uani 1 1 d . . . . .
F5 F 0.1397(4) 0.4555(6) 0.1951(4) 0.112(3) Uani 1 1 d . U . . .
C30A C 0.1631(4) 0.9670(5) 0.6230(5) 0.048(2) Uani 1 1 d . . . . .
C51 C 0.4391(4) 0.6408(8) 0.0651(6) 0.076(3) Uani 1 1 d . . . . .
H51 H 0.4618 0.6577 0.0416 0.091 Uiso 1 1 calc R U . . .
C24 C 0.2848(4) 0.8011(7) 0.1381(6) 0.063(3) Uani 1 1 d . . . . .
H24 H 0.2832 0.8483 0.1383 0.075 Uiso 1 1 calc R U . . .
F6 F 0.2118(4) 0.4556(5) 0.2411(4) 0.100(3) Uani 1 1 d . U . . .
C2A C -0.0525(4) 0.6237(7) 0.7439(6) 0.065(3) Uani 1 1 d . . . . .
H2A H -0.0491 0.5828 0.7680 0.078 Uiso 1 1 calc R U . . .
C27 C 0.2844(3) 0.6661(6) 0.1348(4) 0.049(2) Uani 1 1 d . . . . .
H27 H 0.2830 0.6189 0.1335 0.058 Uiso 1 1 calc R U . . .
C39 C 0.0872(4) 0.5353(6) -0.2087(5) 0.060(3) Uani 1 1 d . . . . .
H39A H 0.0896 0.5828 -0.2176 0.090 Uiso 1 1 calc R U . . .
H39B H 0.0552 0.5192 -0.2344 0.090 Uiso 1 1 calc R U . . .
H39C H 0.1112 0.5106 -0.2228 0.090 Uiso 1 1 calc R U . . .
C29 C 0.1985(4) 0.4876(5) 0.0982(5) 0.047(2) Uani 1 1 d . . . . .
C33 C 0.0957(3) 0.5247(6) -0.1337(5) 0.053(2) Uani 1 1 d . . . . .
C52 C 0.4442(3) 0.5671(7) 0.0822(5) 0.062(3) Uani 1 1 d . . . . .
C19 C 0.1876(4) 0.7443(6) -0.2909(4) 0.055(3) Uani 1 1 d . . . . .
H19 H 0.1785 0.7621 -0.3356 0.066 Uiso 1 1 calc R U . . .
C11A C 0.1214(4) 0.6643(7) 0.5139(6) 0.065(3) Uani 1 1 d . . . . .
H11A H 0.1381 0.6301 0.4993 0.078 Uiso 1 1 calc R U . . .
C38A C 0.0682(3) 0.9899(5) 0.3827(5) 0.051(2) Uani 1 1 d . . . . .
C43A C 0.3885(6) 0.7849(9) 0.4198(9) 0.072(3) Uani 0.668(7) 1 d D U P B 1
C8A C 0.0309(4) 0.6765(6) 0.6049(5) 0.057(2) Uani 1 1 d . . . . .
H8A H 0.0322 0.6311 0.6181 0.068 Uiso 1 1 calc R U . . .
C49 C 0.4163(5) 0.6244(12) 0.1643(6) 0.108(6) Uani 1 1 d . . . . .
H49A H 0.4367 0.6079 0.2091 0.130 Uiso 1 1 calc R U . . .
H49B H 0.3878 0.6462 0.1701 0.130 Uiso 1 1 calc R U . . .
F14 F 0.4712(6) 0.7962(12) -0.0886(9) 0.122(5) Uani 0.626(9) 1 d D U P A 1
C55 C 0.3883(5) 0.5041(10) 0.1403(7) 0.098(6) Uani 1 1 d . . . . .
H55A H 0.3786 0.4705 0.1042 0.147 Uiso 1 1 calc R U . . .
H55B H 0.3617 0.5130 0.1580 0.147 Uiso 1 1 calc R U . . .
H55C H 0.4158 0.4875 0.1772 0.147 Uiso 1 1 calc R U . . .
F15A F 0.3660(5) 0.9540(12) 0.3374(8) 0.095(4) Uani 0.598(16) 1 d D U P D 1
C7 C -0.0014(4) 0.7754(6) 0.1269(5) 0.054(2) Uani 1 1 d . . . . .
H7 H -0.0021 0.7304 0.1126 0.065 Uiso 1 1 calc R U . . .
C6A C -0.0883(4) 0.7315(7) 0.7174(6) 0.061(3) Uani 1 1 d . . . . .
H6A H -0.1094 0.7647 0.7240 0.074 Uiso 1 1 calc R U . . .
C9 C 0.0598(4) 0.7972(6) 0.0695(5) 0.053(2) Uani 1 1 d . . . . .
O7 O 0.3086(4) 0.4588(5) -0.1069(5) 0.086(3) Uani 1 1 d D . . . .
C42 C 0.3616(5) 0.6942(8) -0.0231(8) 0.050(3) Uani 0.626(9) 1 d D U P A 1
C3 C -0.0282(4) 0.8517(7) 0.2045(7) 0.071(3) Uani 1 1 d . . . . .
H3 H -0.0070 0.8852 0.1992 0.085 Uiso 1 1 calc R U . . .
C5 C -0.0621(4) 0.7445(7) 0.1800(6) 0.067(3) Uani 1 1 d . . . . .
H5 H -0.0643 0.7026 0.1579 0.080 Uiso 1 1 calc R U . . .
C28 C 0.1916(3) 0.5212(5) 0.0305(4) 0.045(2) Uani 1 1 d . . . . .
C46 C 0.3865(3) 0.6466(7) 0.0231(5) 0.061(3) Uani 1 1 d D . . . .
C6 C -0.0895(4) 0.7568(7) 0.2221(6) 0.064(3) Uani 1 1 d . . . . .
H6 H -0.1109 0.7236 0.2277 0.077 Uiso 1 1 calc R U . . .
C48 C 0.4018(4) 0.5668(8) 0.1122(5) 0.066(3) Uani 1 1 d . . . . .
C32 C 0.1450(3) 0.5440(6) -0.0884(5) 0.050(2) Uani 1 1 d . . . . .
C30 C 0.1806(5) 0.5293(7) 0.1488(5) 0.068(3) Uani 1 1 d D U . . .
C44A C 0.4174(8) 0.7247(9) 0.4473(10) 0.079(3) Uani 0.668(7) 1 d D U P B 1
C15 C 0.1685(3) 0.7442(5) -0.0195(4) 0.0417(19) Uani 1 1 d . . . . .
C36A C 0.1152(4) 1.0598(5) 0.3331(5) 0.054(2) Uani 1 1 d . . . . .
H36A H 0.0915 1.0811 0.2937 0.065 Uiso 1 1 calc R U . . .
H36B H 0.1473 1.0641 0.3278 0.065 Uiso 1 1 calc R U . . .
C47 C 0.3633(4) 0.5978(6) 0.0528(4) 0.051(2) Uani 1 1 d . . . . .
C17 C 0.2186(3) 0.7578(6) -0.1707(5) 0.045(2) Uani 1 1 d . . . . .
C4A C -0.0298(3) 0.6969(6) 0.6649(5) 0.050(2) Uani 1 1 d . . . . .
C55A C 0.4342(7) 0.8401(12) 0.6421(9) 0.071(5) Uani 0.668(7) 1 d D U P B 1
H55D H 0.4363 0.8492 0.6895 0.107 Uiso 0.668(7) 1 calc R U P B 1
H55E H 0.4589 0.8080 0.6409 0.107 Uiso 0.668(7) 1 calc R U P B 1
H55F H 0.4027 0.8216 0.6180 0.107 Uiso 0.668(7) 1 calc R U P B 1
C53A C 0.4414(5) 0.9042(12) 0.6079(7) 0.060(3) Uani 0.668(7) 1 d D U P B 1
C26 C 0.2935(4) 0.6988(7) 0.1962(5) 0.059(3) Uani 1 1 d . . . . .
H26 H 0.3001 0.6737 0.2370 0.071 Uiso 1 1 calc R U . . .
C43 C 0.3880(5) 0.7491(8) -0.0511(8) 0.053(3) Uani 0.626(9) 1 d D U P A 1
C10A C 0.0889(4) 0.6481(7) 0.5463(6) 0.066(3) Uani 1 1 d . . . . .
H10A H 0.0841 0.6026 0.5548 0.079 Uiso 1 1 calc R U . . .
C51A C 0.3985(5) 0.9522(10) 0.5923(7) 0.054(3) Uani 0.668(7) 1 d D U P B 1
C52A C 0.3822(9) 0.9789(12) 0.6492(10) 0.062(5) Uani 0.668(7) 1 d D U P B 1
H52A H 0.3552 1.0092 0.6306 0.093 Uiso 0.668(7) 1 calc R U P B 1
H52B H 0.4085 1.0031 0.6816 0.093 Uiso 0.668(7) 1 calc R U P B 1
H52C H 0.3723 0.9419 0.6726 0.093 Uiso 0.668(7) 1 calc R U P B 1
C39A C 0.0217(4) 1.0275(6) 0.3470(6) 0.064(3) Uani 1 1 d . . . . .
H39D H 0.0024 1.0014 0.3081 0.096 Uiso 1 1 calc R U . . .
H39E H 0.0294 1.0707 0.3310 0.096 Uiso 1 1 calc R U . . .
H39F H 0.0038 1.0344 0.3790 0.096 Uiso 1 1 calc R U . . .
C50 C 0.4445(6) 0.6736(11) 0.1330(9) 0.115(7) Uani 1 1 d . . . . .
H50A H 0.4302 0.7186 0.1271 0.138 Uiso 1 1 calc R U . . .
H50B H 0.4785 0.6767 0.1612 0.138 Uiso 1 1 calc R U . . .
F12A F 0.4574(4) 0.6342(8) 0.4425(8) 0.114(4) Uani 0.668(7) 1 d D U P B 1
C40A C 0.0558(4) 0.9239(6) 0.4061(6) 0.062(3) Uani 1 1 d . . . . .
H40D H 0.0411 0.9307 0.4420 0.093 Uiso 1 1 calc R U . . .
H40E H 0.0848 0.8972 0.4239 0.093 Uiso 1 1 calc R U . . .
H40F H 0.0333 0.9006 0.3677 0.093 Uiso 1 1 calc R U . . .
C26A C 0.1825(4) 0.8182(6) 0.2100(4) 0.054(3) Uani 1 1 d . . . . .
H26A H 0.1711 0.8471 0.1721 0.065 Uiso 1 1 calc R U . . .
C38 C 0.0916(4) 0.4526(6) -0.1077(5) 0.061(3) Uani 1 1 d . . . . .
C31 C 0.1776(6) 0.4976(8) 0.2123(6) 0.076(3) Uani 1 1 d . U . . .
C40 C 0.0420(4) 0.4208(7) -0.1344(7) 0.079(4) Uani 1 1 d . . . . .
H40A H 0.0400 0.3832 -0.1052 0.119 Uiso 1 1 calc R U . . .
H40B H 0.0366 0.4049 -0.1810 0.119 Uiso 1 1 calc R U . . .
H40C H 0.0177 0.4539 -0.1340 0.119 Uiso 1 1 calc R U . . .
F13 F 0.4480(6) 0.7534(9) -0.1847(8) 0.118(5) Uani 0.626(9) 1 d D U P A 1
C50A C 0.4140(5) 1.0052(11) 0.5501(8) 0.061(3) Uani 0.668(7) 1 d D U P B 1
H50C H 0.3858 1.0274 0.5185 0.073 Uiso 0.668(7) 1 calc R U P B 1
H50D H 0.4342 1.0393 0.5802 0.073 Uiso 0.668(7) 1 calc R U P B 1
C57A C 0.3217(5) 0.9656(7) 0.3164(6) 0.081(3) Uani 1 1 d D U . . .
C48A C 0.4387(5) 0.8950(11) 0.5334(7) 0.058(3) Uani 0.668(7) 1 d D U P B 1
H48A H 0.4627 0.8637 0.5252 0.069 Uiso 0.668(7) 1 calc R U P B 1
C44 C 0.4089(6) 0.7264(8) -0.1060(9) 0.058(3) Uani 0.626(9) 1 d D U P A 1
C54A C 0.4889(6) 0.9345(13) 0.6535(9) 0.075(5) Uani 0.668(7) 1 d D U P B 1
H54D H 0.4855 0.9476 0.6974 0.112 Uiso 0.668(7) 1 calc R U P B 1
H54E H 0.4969 0.9737 0.6311 0.112 Uiso 0.668(7) 1 calc R U P B 1
H54F H 0.5144 0.9014 0.6610 0.112 Uiso 0.668(7) 1 calc R U P B 1
C35 C 0.0658(4) 0.5290(7) -0.0351(6) 0.070(3) Uani 1 1 d . . . . .
H35A H 0.0350 0.5086 -0.0359 0.084 Uiso 1 1 calc R U . . .
H35B H 0.0765 0.5600 0.0039 0.084 Uiso 1 1 calc R U . . .
C1A C -0.0838(4) 0.6711(7) 0.7516(5) 0.064(3) Uani 1 1 d . . . . .
H1A H -0.1026 0.6626 0.7805 0.077 Uiso 1 1 calc R U . . .
C49A C 0.4420(6) 0.9689(12) 0.5110(8) 0.064(3) Uani 0.668(7) 1 d D U P B 1
H49C H 0.4755 0.9844 0.5242 0.077 Uiso 0.668(7) 1 calc R U P B 1
H49D H 0.4271 0.9744 0.4613 0.077 Uiso 0.668(7) 1 calc R U P B 1
F16A F 0.3023(6) 0.9034(7) 0.2872(8) 0.083(4) Uani 0.598(16) 1 d D U P D 1
C13 C 0.1012(4) 0.7163(5) 0.0227(5) 0.048(2) Uani 1 1 d . . . . .
H13 H 0.1066 0.6711 0.0136 0.058 Uiso 1 1 calc R U . . .
C45A C 0.4335(6) 0.6813(9) 0.3974(8) 0.098(4) Uani 0.668(7) 1 d D U P B 1
C45 C 0.4332(6) 0.7792(9) -0.1375(8) 0.081(3) Uani 0.626(9) 1 d D U P A 1
C60 C 0.4160(12) 0.808(2) 0.6484(16) 0.069(7) Uani 0.332(7) 1 d D U P B 2
H11D H 0.4091 0.8216 0.6899 0.103 Uiso 0.332(7) 1 calc R U P B 2
H11E H 0.4395 0.7721 0.6591 0.103 Uiso 0.332(7) 1 calc R U P B 2
H11F H 0.3865 0.7927 0.6145 0.103 Uiso 0.332(7) 1 calc R U P B 2
C89A C 0.4358(9) 0.8671(18) 0.6202(11) 0.058(4) Uani 0.332(7) 1 d D U P B 2
C93A C 0.3993(8) 0.9240(16) 0.5999(12) 0.055(3) Uani 0.332(7) 1 d D U P B 2
C61 C 0.3841(18) 0.957(2) 0.655(2) 0.063(8) Uani 0.332(7) 1 d D U P B 2
H47D H 0.3678 0.9249 0.6756 0.095 Uiso 0.332(7) 1 calc R U P B 2
H47E H 0.3622 0.9940 0.6356 0.095 Uiso 0.332(7) 1 calc R U P B 2
H47F H 0.4123 0.9747 0.6902 0.095 Uiso 0.332(7) 1 calc R U P B 2
C65 C 0.4245(11) 0.9684(17) 0.5615(15) 0.059(3) Uani 0.332(7) 1 d D U P B 2
H51C H 0.4009 0.9962 0.5279 0.071 Uiso 0.332(7) 1 calc R U P B 2
H51D H 0.4476 0.9981 0.5937 0.071 Uiso 0.332(7) 1 calc R U P B 2
C58 C 0.4373(8) 0.8531(17) 0.5482(11) 0.057(3) Uani 0.332(7) 1 d D U P B 2
H13A H 0.4576 0.8148 0.5429 0.069 Uiso 0.332(7) 1 calc R U P B 2
C67 C 0.4849(9) 0.884(2) 0.6707(15) 0.070(6) Uani 0.332(7) 1 d D U P B 2
H53D H 0.4807 0.9041 0.7116 0.105 Uiso 0.332(7) 1 calc R U P B 2
H53E H 0.5014 0.9154 0.6496 0.105 Uiso 0.332(7) 1 calc R U P B 2
H53F H 0.5038 0.8432 0.6832 0.105 Uiso 0.332(7) 1 calc R U P B 2
C115 C 0.4504(11) 0.9234(18) 0.5256(15) 0.058(4) Uani 0.332(7) 1 d D U P B 2
H11G H 0.4853 0.9313 0.5416 0.070 Uiso 0.332(7) 1 calc R U P B 2
H11H H 0.4381 0.9290 0.4756 0.070 Uiso 0.332(7) 1 calc R U P B 2
C59 C 0.3592(7) 0.8925(17) 0.5420(15) 0.052(4) Uani 0.332(7) 1 d D U P B 2
C64 C 0.3838(7) 0.8476(18) 0.5112(11) 0.054(3) Uani 0.332(7) 1 d D U P B 2
F32 F 0.4461(8) 0.8141(15) 0.4150(14) 0.073(6) Uani 0.332(7) 1 d D U P B 2
F35 F 0.3797(8) 0.8105(12) 0.3314(9) 0.071(4) Uani 0.332(7) 1 d D U P B 2
F40 F 0.4154(9) 0.7181(12) 0.4760(11) 0.070(4) Uani 0.332(7) 1 d D U P B 2
C66 C 0.3617(7) 0.825(2) 0.4456(15) 0.060(3) Uani 0.332(7) 1 d D U P B 2
F37 F 0.4770(8) 0.7253(14) 0.4103(14) 0.092(5) Uani 0.332(7) 1 d D U P B 2
F19 F 0.3540(6) 0.7041(11) 0.3926(11) 0.068(4) Uani 0.332(7) 1 d D U P B 2
F39 F 0.4544(9) 0.7456(13) 0.3111(12) 0.096(5) Uani 0.332(7) 1 d D U P B 2
C63 C 0.3909(9) 0.8004(13) 0.4043(12) 0.071(4) Uani 0.332(7) 1 d D U P B 2
C62 C 0.4027(9) 0.7272(13) 0.4058(16) 0.092(4) Uani 0.332(7) 1 d D U P B 2
F27 F 0.4250(12) 0.6564(13) 0.3594(18) 0.118(6) Uani 0.332(7) 1 d D U P B 2
C83 C 0.4344(9) 0.7222(14) 0.3593(12) 0.098(5) Uani 0.332(7) 1 d D U P B 2
F41 F 0.3765(7) 0.8130(10) -0.0419(12) 0.064(4) Uani 0.374(9) 1 d D U P A 2
F21 F 0.4242(8) 0.6720(15) -0.0942(17) 0.056(5) Uani 0.374(9) 1 d D U P A 2
F43 F 0.3595(7) 0.7237(12) -0.1486(10) 0.058(4) Uani 0.374(9) 1 d D U P A 2
F29 F 0.3938(10) 0.8403(19) -0.1530(15) 0.105(7) Uani 0.374(9) 1 d D U P A 2
C73A C 0.3633(6) 0.6766(15) -0.0398(11) 0.051(4) Uani 0.374(9) 1 d D U P A 2
C91A C 0.3907(8) 0.7118(11) -0.0848(11) 0.055(3) Uani 0.374(9) 1 d D U P A 2
C116 C 0.4111(8) 0.7794(12) -0.0580(13) 0.065(3) Uani 0.374(9) 1 d D U P A 2
C68 C 0.4321(9) 0.8230(13) -0.1042(14) 0.084(4) Uani 0.374(9) 1 d D U P A 2
F45 F 0.4463(7) 0.7715(13) -0.0003(11) 0.072(5) Uani 0.374(9) 1 d D U P A 2
F23 F 0.4632(10) 0.7934(16) -0.1257(15) 0.103(5) Uani 0.374(9) 1 d D U P A 2
F47 F 0.4495(8) 0.8776(11) -0.0731(12) 0.092(6) Uani 0.374(9) 1 d D U P A 2
F30 F 0.3363(10) 0.9084(9) 0.3177(10) 0.077(5) Uani 0.402(16) 1 d D U P D 2
F49 F 0.2914(12) 0.985(2) 0.2546(15) 0.095(7) Uani 0.402(16) 1 d D U P D 2
F25 F 0.3586(8) 1.0067(13) 0.3226(11) 0.091(5) Uani 0.402(16) 1 d D U P D 2
F30A F 0.1309(9) 0.514(2) 0.1177(18) 0.092(7) Uani 0.224(14) 1 d D U P C 2
F36A F 0.1689(14) 0.5931(13) 0.1256(15) 0.070(6) Uani 0.224(14) 1 d D U P C 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
Sm O6 2.360(6) . ?
Sm O2 2.375(6) . ?
Sm O3 2.471(6) . ?
Sm O4 2.393(6) . ?
Sm O1 2.460(6) . ?
Sm O5 2.461(6) . ?
Sm N1 2.621(8) . ?
Sm N2 2.770(9) . ?
Sm N3 2.645(8) . ?
Sm2 N1A 2.627(8) . ?
Sm2 N2A 2.767(11) . ?
Sm2 O1A 2.443(7) . ?
Sm2 O5A 2.427(7) . ?
Sm2 O3A 2.462(7) . ?
Sm2 O4A 2.398(7) . ?
Sm2 O2A 2.362(7) . ?
Sm2 N3A 2.612(8) . ?
Sm2 O6A 2.343(7) . ?
O6 C56 1.256(13) . ?
F2A C29A 1.369(12) . ?
F2 C29 1.344(11) . ?
N1A C20A 1.335(15) . ?
N1A C16A 1.360(13) . ?
O2 C28 1.294(11) . ?
N2A N4A 1.425(12) . ?
N2A C21A 1.479(12) . ?
N2A C22A 1.477(12) . ?
O1A C15A 1.237(14) . ?
O5A C46A 1.245(14) . ?
O5A C59 1.264(19) . ?
F1A C29A 1.374(10) . ?
O3 C32 1.244(12) . ?
O4 C42 1.309(15) . ?
O4 C73A 1.352(19) . ?
F16 C57 1.349(14) . ?
F3A C30A 1.345(12) . ?
F1 C29 1.354(12) . ?
F11 C44 1.33(2) . ?
OWA HWAA 0.8505 . ?
OWA HWAB 0.8489 . ?
F7 C31 1.301(16) . ?
O3A C32A 1.248(12) . ?
F4A C30A 1.348(12) . ?
C13A H13B 0.9500 . ?
C13A C14A 1.391(14) . ?
C13A C12A 1.399(15) . ?
O7A C56A 1.215(17) . ?
O1 C15 1.213(12) . ?
N4 H4 0.8800 . ?
N4 N2 1.427(11) . ?
N4 C15 1.337(13) . ?
O4A C42A 1.279(15) . ?
O4A C66 1.30(2) . ?
F6A C31A 1.345(14) . ?
C20A C21A 1.497(15) . ?
C20A C19A 1.407(14) . ?
C15A N4A 1.355(14) . ?
C15A C12A 1.508(14) . ?
F8A C43A 1.55(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.568(17) . ?
C34 C35 1.528(16) . ?
O5 C47 1.244(12) . ?
O2A C28A 1.296(12) . ?
F15 C57 1.304(13) . ?
C1 H1 0.9500 . ?
C1 C2 1.354(16) . ?
C1 C6 1.364(17) . ?
C23A N3A 1.334(15) . ?
C23A C24A 1.388(15) . ?
C23A C22A 1.497(15) . ?
F8 C43 1.347(18) . ?
C4 C7 1.477(14) . ?
C4 C3 1.376(18) . ?
C4 C5 1.385(16) . ?
F5A C31A 1.274(15) . ?
N1 C21 1.357(12) . ?
N1 C17 1.334(14) . ?
C34A H34C 1.0000 . ?
C34A C33A 1.535(13) . ?
C34A C35A 1.527(16) . ?
C34A C38A 1.557(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.364(13) . ?
C20 C19 1.391(17) . ?
OW HWA 0.8697 . ?
OW HWB 0.8697 . ?
C10 H10 0.9500 . ?
C10 C11 1.388(14) . ?
C10 C9 1.359(16) . ?
C29A C28A 1.512(13) . ?
C29A C30A 1.533(13) . ?
N3A C27A 1.340(13) . ?
F3 C30 1.334(16) . ?
C46A C47A 1.425(17) . ?
C46A C51A 1.533(19) . ?
F17 C57 1.299(14) . ?
N4A H4A 0.8800 . ?
F10 C44 1.34(2) . ?
N2 C16 1.472(11) . ?
N2 C22 1.493(12) . ?
C21 H21 0.9500 . ?
C17A H17A 0.9500 . ?
C17A C16A 1.374(14) . ?
C17A C18A 1.36(2) . ?
C12 C11 1.405(15) . ?
C12 C15 1.502(12) . ?
C12 C13 1.380(14) . ?
C28A C33A 1.379(12) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.386(18) . ?
C56A O6A 1.253(16) . ?
C56A C57A 1.569(16) . ?
C47A C42A 1.40(2) . ?
C47A C48A 1.542(19) . ?
F4 C30 1.388(15) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.329(15) . ?
C7A C4A 1.471(14) . ?
F9A C43A 1.412(18) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C11 H11 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C38 1.519(18) . ?
C8 H8 0.9500 . ?
C8 C7 1.310(15) . ?
C8 C9 1.491(14) . ?
C9A C14A 1.388(17) . ?
C9A C8A 1.445(15) . ?
C9A C10A 1.408(16) . ?
C57 C56 1.536(15) . ?
F9 C43 1.37(2) . ?
F10A C44A 1.33(3) . ?
F12 C45 1.292(12) . ?
C42A C43A 1.514(18) . ?
C14A H14A 0.9500 . ?
C33A C32A 1.429(12) . ?
C12A C11A 1.399(18) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.426(16) . ?
C3A C4A 1.396(18) . ?
C37A C32A 1.518(13) . ?
C37A C41A 1.511(14) . ?
C37A C38A 1.562(15) . ?
C37A C36A 1.538(16) . ?
N3 C23 1.368(16) . ?
N3 C27 1.362(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.501(14) . ?
C37 C36 1.531(13) . ?
C37 C28 1.366(13) . ?
C37 C32 1.447(13) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.364(14) . ?
C5A C4A 1.392(15) . ?
C23 C22 1.500(15) . ?
C23 C24 1.358(15) . ?
C19A H19A 0.9500 . ?
C19A C18A 1.377(18) . ?
C16A H16C 0.9500 . ?
F7A C31A 1.325(14) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.557(14) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.373(18) . ?
C31A C30A 1.524(14) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C9 1.403(18) . ?
C14 C13 1.388(14) . ?
F14A C45A 1.317(12) . ?
F11A C44A 1.40(2) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C18A H18A 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.397(16) . ?
F17A C57A 1.28(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C52 1.533(14) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C52 1.514(18) . ?
C36 H36 1.0000 . ?
C36 C38 1.555(16) . ?
C36 C35 1.563(18) . ?
C25 H25 0.9500 . ?
C25 C24 1.402(18) . ?
C25 C26 1.35(2) . ?
F13A C45A 1.404(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(16) . ?
C18 C17 1.384(13) . ?
C27A H27A 0.9500 . ?
C27A C26A 1.384(14) . ?
C56 O7 1.223(15) . ?
F5 C31 1.358(17) . ?
C51 H51 1.0000 . ?
C51 C52 1.52(2) . ?
C51 C46 1.528(14) . ?
C51 C50 1.51(2) . ?
C24 H24 0.9500 . ?
F6 C31 1.306(18) . ?
C2A H2A 0.9500 . ?
C2A C1A 1.369(18) . ?
C27 H27 0.9500 . ?
C27 C26 1.380(14) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C33 1.509(14) . ?
C29 C28 1.513(13) . ?
C29 C30 1.558(15) . ?
C33 C32 1.514(13) . ?
C33 C38 1.563(15) . ?
C52 C48 1.559(14) . ?
C19 H19 0.9500 . ?
C11A H11A 0.9500 . ?
C11A C10A 1.371(15) . ?
C38A C39A 1.536(13) . ?
C38A C40A 1.496(17) . ?
C43A C44A 1.488(12) . ?
C8A H8A 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.55(2) . ?
C49 C50 1.56(3) . ?
F14 C45 1.298(13) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C48 1.49(2) . ?
F15A C57A 1.263(18) . ?
C7 H7 0.9500 . ?
C6A H6A 0.9500 . ?
C6A C1A 1.392(18) . ?
C42 C46 1.388(18) . ?
C42 C43 1.561(19) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.384(16) . ?
C46 C47 1.439(16) . ?
C46 C73A 1.40(2) . ?
C6 H6 0.9500 . ?
C48 C47 1.521(13) . ?
C30 C31 1.487(16) . ?
C30 F30A 1.44(3) . ?
C30 F36A 1.37(2) . ?
C44A C45A 1.536(11) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C55A C53A 1.52(3) . ?
C53A C51A 1.54(2) . ?
C53A C48A 1.530(19) . ?
C53A C54A 1.55(2) . ?
C26 H26 0.9500 . ?
C43 C44 1.52(2) . ?
C10A H10A 0.9500 . ?
C51A C52A 1.505(18) . ?
C51A C50A 1.53(2) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
F12A C45A 1.361(11) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C26A H26A 0.9500 . ?
C38 C40 1.531(14) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
F13 C45 1.298(13) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C50A C49A 1.51(2) . ?
C57A F16A 1.43(2) . ?
C57A F30 1.23(2) . ?
C57A F49 1.37(3) . ?
C57A F25 1.34(2) . ?
C48A H48A 1.0000 . ?
C48A C49A 1.57(3) . ?
C44 C45 1.53(2) . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C1A H1A 0.9500 . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C13 H13 0.9500 . ?
C60 H11D 0.9800 . ?
C60 H11E 0.9800 . ?
C60 H11F 0.9800 . ?
C60 C89A 1.52(4) . ?
C89A C93A 1.54(3) . ?
C89A C58 1.53(2) . ?
C89A C67 1.53(3) . ?
C93A C61 1.51(2) . ?
C93A C65 1.53(3) . ?
C93A C59 1.53(2) . ?
C61 H47D 0.9800 . ?
C61 H47E 0.9800 . ?
C61 H47F 0.9800 . ?
C65 H51C 0.9900 . ?
C65 H51D 0.9900 . ?
C65 C115 1.52(3) . ?
C58 H13A 1.0000 . ?
C58 C115 1.57(3) . ?
C58 C64 1.53(2) . ?
C67 H53D 0.9800 . ?
C67 H53E 0.9800 . ?
C67 H53F 0.9800 . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
C59 C64 1.43(2) . ?
C64 C66 1.38(3) . ?
F32 C63 1.60(2) . ?
F35 C63 1.45(2) . ?
F40 C62 1.39(3) . ?
C66 C63 1.48(2) . ?
F37 C83 1.365(12) . ?
F19 C62 1.45(3) . ?
F39 C83 1.391(12) . ?
C63 C62 1.510(12) . ?
C62 C83 1.541(12) . ?
F27 C83 1.351(12) . ?
F41 C116 1.35(3) . ?
F21 C91A 1.33(3) . ?
F43 C91A 1.37(3) . ?
F29 C68 1.30(3) . ?
C73A C91A 1.58(2) . ?
C91A C116 1.52(3) . ?
C116 C68 1.56(3) . ?
C116 F45 1.32(3) . ?
C68 F23 1.29(2) . ?
C68 F47 1.29(2) . ?

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
O6 Sm O2 95.0(3) . . ?
O6 Sm O3 73.9(2) . . ?
O6 Sm O4 80.6(3) . . ?
O6 Sm O1 141.6(2) . . ?
O6 Sm O5 75.1(2) . . ?
O6 Sm N1 80.1(2) . . ?
O6 Sm N2 135.3(2) . . ?
O6 Sm N3 144.3(3) . . ?
O2 Sm O3 71.49(19) . . ?
O2 Sm O4 141.1(2) . . ?
O2 Sm O1 76.4(2) . . ?
O2 Sm O5 69.0(2) . . ?
O2 Sm N1 142.4(2) . . ?
O2 Sm N2 129.5(2) . . ?
O2 Sm N3 79.8(3) . . ?
O3 Sm N1 71.4(2) . . ?
O3 Sm N2 111.8(2) . . ?
O3 Sm N3 134.7(2) . . ?
O4 Sm O3 140.7(2) . . ?
O4 Sm O1 129.0(3) . . ?
O4 Sm O5 72.5(2) . . ?
O4 Sm N1 75.3(2) . . ?
O4 Sm N2 68.0(2) . . ?
O4 Sm N3 82.0(2) . . ?
O1 Sm O3 67.9(2) . . ?
O1 Sm O5 131.9(2) . . ?
O1 Sm N1 84.7(2) . . ?
O1 Sm N2 61.1(2) . . ?
O1 Sm N3 71.9(2) . . ?
O5 Sm O3 126.5(2) . . ?
O5 Sm N1 141.9(2) . . ?
O5 Sm N2 121.0(2) . . ?
O5 Sm N3 70.0(3) . . ?
N1 Sm N2 62.1(2) . . ?
N1 Sm N3 124.7(3) . . ?
N3 Sm N2 62.7(3) . . ?
N1A Sm2 N2A 62.4(3) . . ?
O1A Sm2 N1A 72.7(2) . . ?
O1A Sm2 N2A 62.1(2) . . ?
O1A Sm2 O3A 70.4(2) . . ?
O1A Sm2 N3A 84.8(3) . . ?
O5A Sm2 N1A 68.8(3) . . ?
O5A Sm2 N2A 119.7(3) . . ?
O5A Sm2 O1A 131.2(2) . . ?
O5A Sm2 O3A 125.7(3) . . ?
O5A Sm2 N3A 142.4(2) . . ?
O3A Sm2 N1A 138.1(2) . . ?
O3A Sm2 N2A 114.1(3) . . ?
O3A Sm2 N3A 70.4(2) . . ?
O4A Sm2 N1A 83.0(2) . . ?
O4A Sm2 N2A 69.0(3) . . ?
O4A Sm2 O1A 131.0(3) . . ?
O4A Sm2 O5A 72.2(3) . . ?
O4A Sm2 O3A 137.2(2) . . ?
O4A Sm2 N3A 75.2(3) . . ?
O2A Sm2 N1A 80.3(2) . . ?
O2A Sm2 N2A 129.0(2) . . ?
O2A Sm2 O1A 74.8(2) . . ?
O2A Sm2 O5A 70.3(2) . . ?
O2A Sm2 O3A 71.5(2) . . ?
O2A Sm2 O4A 142.3(2) . . ?
O2A Sm2 N3A 141.0(2) . . ?
N3A Sm2 N1A 124.9(3) . . ?
N3A Sm2 N2A 62.6(3) . . ?
O6A Sm2 N1A 142.9(3) . . ?
O6A Sm2 N2A 135.5(2) . . ?
O6A Sm2 O1A 142.0(2) . . ?
O6A Sm2 O5A 75.0(2) . . ?
O6A Sm2 O3A 71.6(3) . . ?
O6A Sm2 O4A 78.4(3) . . ?
O6A Sm2 O2A 95.3(3) . . ?
O6A Sm2 N3A 80.7(3) . . ?
C56 O6 Sm 157.2(7) . . ?
C20A N1A Sm2 121.4(6) . . ?
C20A N1A C16A 118.0(9) . . ?
C16A N1A Sm2 120.4(7) . . ?
C28 O2 Sm 137.5(6) . . ?
N4A N2A Sm2 110.1(6) . . ?
N4A N2A C21A 106.8(7) . . ?
N4A N2A C22A 110.2(9) . . ?
C21A N2A Sm2 108.1(7) . . ?
C22A N2A Sm2 111.2(7) . . ?
C22A N2A C21A 110.3(8) . . ?
C15A O1A Sm2 126.5(6) . . ?
C46A O5A Sm2 134.9(8) . . ?
C59 O5A Sm2 123.9(13) . . ?
C32 O3 Sm 132.1(5) . . ?
C42 O4 Sm 135.3(7) . . ?
C73A O4 Sm 134.8(10) . . ?
HWAA OWA HWAB 104.5 . . ?
C32A O3A Sm2 132.8(5) . . ?
C14A C13A H13B 120.5 . . ?
C14A C13A C12A 119.0(11) . . ?
C12A C13A H13B 120.5 . . ?
C15 O1 Sm 127.3(6) . . ?
N2 N4 H4 121.3 . . ?
C15 N4 H4 121.3 . . ?
C15 N4 N2 117.4(8) . . ?
C42A O4A Sm2 133.4(9) . . ?
C66 O4A Sm2 138.6(16) . . ?
N1A C20A C21A 117.0(8) . . ?
N1A C20A C19A 122.3(10) . . ?
C19A C20A C21A 120.6(11) . . ?
O1A C15A N4A 121.9(9) . . ?
O1A C15A C12A 121.7(9) . . ?
N4A C15A C12A 116.4(11) . . ?
H34A C34 H34B 108.8 . . ?
C33 C34 H34A 110.6 . . ?
C33 C34 H34B 110.6 . . ?
C35 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C35 C34 C33 105.5(10) . . ?
C47 O5 Sm 132.5(6) . . ?
C28A O2A Sm2 137.5(5) . . ?
C2 C1 H1 120.4 . . ?
C2 C1 C6 119.3(10) . . ?
C6 C1 H1 120.4 . . ?
N3A C23A C24A 122.1(10) . . ?
N3A C23A C22A 117.5(9) . . ?
C24A C23A C22A 120.1(11) . . ?
C3 C4 C7 124.1(10) . . ?
C3 C4 C5 117.6(10) . . ?
C5 C4 C7 118.1(10) . . ?
C21 N1 Sm 117.6(7) . . ?
C17 N1 Sm 123.3(6) . . ?
C17 N1 C21 118.9(8) . . ?
C33A C34A H34C 115.2 . . ?
C33A C34A C38A 100.2(8) . . ?
C35A C34A H34C 115.2 . . ?
C35A C34A C33A 105.7(8) . . ?
C35A C34A C38A 103.5(8) . . ?
C38A C34A H34C 115.2 . . ?
C21 C20 H20 120.5 . . ?
C21 C20 C19 119.0(10) . . ?
C19 C20 H20 120.5 . . ?
HWA OW HWB 104.5 . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 122.0(11) . . ?
F2A C29A F1A 104.4(8) . . ?
F2A C29A C28A 112.8(8) . . ?
F2A C29A C30A 107.3(7) . . ?
F1A C29A C28A 110.3(7) . . ?
F1A C29A C30A 106.2(7) . . ?
C28A C29A C30A 115.1(9) . . ?
C23A N3A Sm2 123.5(7) . . ?
C23A N3A C27A 117.5(9) . . ?
C27A N3A Sm2 119.0(7) . . ?
O5A C46A C47A 128.5(13) . . ?
O5A C46A C51A 124.5(12) . . ?
C47A C46A C51A 106.9(10) . . ?
N2A N4A H4A 121.0 . . ?
C15A N4A N2A 118.0(10) . . ?
C15A N4A H4A 121.0 . . ?
N4 N2 Sm 110.4(5) . . ?
N4 N2 C16 109.4(7) . . ?
N4 N2 C22 107.0(7) . . ?
C16 N2 Sm 111.5(6) . . ?
C16 N2 C22 109.5(8) . . ?
C22 N2 Sm 109.0(6) . . ?
N1 C21 C20 122.0(10) . . ?
N1 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C16A C17A H17A 119.8 . . ?
C18A C17A H17A 119.8 . . ?
C18A C17A C16A 120.5(11) . . ?
C11 C12 C15 123.8(9) . . ?
C13 C12 C11 117.9(9) . . ?
C13 C12 C15 117.9(9) . . ?
O2A C28A C29A 113.9(7) . . ?
O2A C28A C33A 126.3(8) . . ?
C33A C28A C29A 119.8(8) . . ?
C23A C24A H24A 120.1 . . ?
C25A C24A C23A 119.8(12) . . ?
C25A C24A H24A 120.1 . . ?
O7A C56A O6A 130.5(11) . . ?
O7A C56A C57A 113.3(12) . . ?
O6A C56A C57A 116.0(12) . . ?
C46A C47A C48A 104.7(12) . . ?
C42A C47A C46A 118.4(12) . . ?
C42A C47A C48A 135.7(13) . . ?
C8A C7A H7A 116.3 . . ?
C8A C7A C4A 127.4(11) . . ?
C4A C7A H7A 116.3 . . ?
N2A C21A C20A 110.9(8) . . ?
N2A C21A H21A 109.5 . . ?
N2A C21A H21B 109.5 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 108.0 . . ?
C10 C11 C12 119.9(10) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
C7 C8 H8 117.2 . . ?
C7 C8 C9 125.6(12) . . ?
C9 C8 H8 117.2 . . ?
C14A C9A C8A 124.4(10) . . ?
C14A C9A C10A 116.8(10) . . ?
C10A C9A C8A 118.6(11) . . ?
F16 C57 C56 112.9(9) . . ?
F15 C57 F16 105.2(10) . . ?
F15 C57 C56 112.6(10) . . ?
F17 C57 F16 105.7(11) . . ?
F17 C57 F15 109.4(10) . . ?
F17 C57 C56 110.6(9) . . ?
O4A C42A C47A 130.4(14) . . ?
O4A C42A C43A 110.2(12) . . ?
C47A C42A C43A 117.7(12) . . ?
C13A C14A H14A 118.6 . . ?
C9A C14A C13A 122.8(10) . . ?
C9A C14A H14A 118.6 . . ?
C28A C33A C34A 133.8(9) . . ?
C28A C33A C32A 121.3(9) . . ?
C32A C33A C34A 104.6(7) . . ?
C13A C12A C15A 115.9(10) . . ?
C13A C12A C11A 119.3(9) . . ?
C11A C12A C15A 124.4(10) . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0(12) . . ?
C32A C37A C38A 99.4(7) . . ?
C32A C37A C36A 102.7(8) . . ?
C41A C37A C32A 114.1(9) . . ?
C41A C37A C38A 119.2(10) . . ?
C41A C37A C36A 116.4(9) . . ?
C36A C37A C38A 102.4(8) . . ?
C23 N3 Sm 121.7(6) . . ?
C27 N3 Sm 118.7(8) . . ?
C27 N3 C23 119.0(9) . . ?
N2 C16 H16A 108.8 . . ?
N2 C16 H16B 108.8 . . ?
N2 C16 C17 113.6(8) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
O3A C32A C33A 129.2(8) . . ?
O3A C32A C37A 123.3(8) . . ?
C33A C32A C37A 107.4(8) . . ?
C28 C37 C36 133.2(8) . . ?
C28 C37 C32 121.6(8) . . ?
C32 C37 C36 105.2(8) . . ?
C6A C5A H5A 119.0 . . ?
C6A C5A C4A 122.0(11) . . ?
C4A C5A H5A 119.0 . . ?
N3 C23 C22 115.4(8) . . ?
C24 C23 N3 120.3(10) . . ?
C24 C23 C22 124.2(11) . . ?
C20A C19A H19A 120.7 . . ?
C18A C19A C20A 118.5(13) . . ?
C18A C19A H19A 120.7 . . ?
N1A C16A C17A 121.7(12) . . ?
N1A C16A H16C 119.1 . . ?
C17A C16A H16C 119.1 . . ?
C34A C35A H35C 111.4 . . ?
C34A C35A H35D 111.4 . . ?
C34A C35A C36A 102.0(9) . . ?
H35C C35A H35D 109.2 . . ?
C36A C35A H35C 111.4 . . ?
C36A C35A H35D 111.4 . . ?
C24A C25A H25A 120.9 . . ?
C26A C25A C24A 118.3(10) . . ?
C26A C25A H25A 120.9 . . ?
F6A C31A C30A 108.8(9) . . ?
F5A C31A F6A 104.9(12) . . ?
F5A C31A F7A 112.0(10) . . ?
F5A C31A C30A 115.1(9) . . ?
F7A C31A F6A 103.7(9) . . ?
F7A C31A C30A 111.3(11) . . ?
C37A C41A H41D 109.5 . . ?
C37A C41A H41E 109.5 . . ?
C37A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
N2 C22 C23 111.4(9) . . ?
N2 C22 H22A 109.4 . . ?
N2 C22 H22B 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C9 119.5(10) . . ?
N2A C22A C23A 113.5(9) . . ?
N2A C22A H22C 108.9 . . ?
N2A C22A H22D 108.9 . . ?
C23A C22A H22C 108.9 . . ?
C23A C22A H22D 108.9 . . ?
H22C C22A H22D 107.7 . . ?
C17A C18A C19A 118.9(10) . . ?
C17A C18A H18A 120.6 . . ?
C19A C18A H18A 120.6 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(12) . . ?
C3 C2 H2 119.8 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
C56A O6A Sm2 156.9(7) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
C37 C36 H36 115.3 . . ?
C37 C36 C38 101.2(8) . . ?
C37 C36 C35 105.5(9) . . ?
C38 C36 H36 115.3 . . ?
C38 C36 C35 102.5(9) . . ?
C35 C36 H36 115.3 . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
C26 C25 C24 117.5(10) . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.6(11) . . ?
C17 C18 H18 120.2 . . ?
N3A C27A H27A 118.1 . . ?
N3A C27A C26A 123.7(11) . . ?
C26A C27A H27A 118.1 . . ?
O6 C56 C57 115.9(10) . . ?
O7 C56 O6 129.0(11) . . ?
O7 C56 C57 115.0(10) . . ?
F3A C30A F4A 109.0(9) . . ?
F3A C30A C29A 108.3(8) . . ?
F3A C30A C31A 105.1(8) . . ?
F4A C30A C29A 108.9(8) . . ?
F4A C30A C31A 107.2(8) . . ?
C31A C30A C29A 118.1(9) . . ?
C52 C51 H51 114.3 . . ?
C52 C51 C46 102.4(10) . . ?
C46 C51 H51 114.3 . . ?
C50 C51 H51 114.3 . . ?
C50 C51 C52 103.5(12) . . ?
C50 C51 C46 106.7(12) . . ?
C23 C24 C25 121.1(13) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C3A C2A H2A 120.3 . . ?
C1A C2A C3A 119.4(12) . . ?
C1A C2A H2A 120.3 . . ?
N3 C27 H27 119.7 . . ?
N3 C27 C26 120.7(11) . . ?
C26 C27 H27 119.7 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
F2 C29 F1 105.3(8) . . ?
F2 C29 C28 111.6(8) . . ?
F2 C29 C30 105.2(8) . . ?
F1 C29 C28 113.0(8) . . ?
F1 C29 C30 106.9(8) . . ?
C28 C29 C30 114.0(9) . . ?
C39 C33 C34 115.8(9) . . ?
C39 C33 C32 114.7(9) . . ?
C39 C33 C38 118.6(9) . . ?
C32 C33 C34 103.3(8) . . ?
C32 C33 C38 100.8(8) . . ?
C38 C33 C34 101.3(9) . . ?
C54 C52 C48 113.4(9) . . ?
C53 C52 C54 108.1(11) . . ?
C53 C52 C51 114.3(10) . . ?
C53 C52 C48 112.3(10) . . ?
C51 C52 C54 114.8(11) . . ?
C51 C52 C48 93.7(10) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 C20 118.8(9) . . ?
C18 C19 H19 120.6 . . ?
C12A C11A H11A 119.8 . . ?
C10A C11A C12A 120.4(11) . . ?
C10A C11A H11A 119.8 . . ?
C34A C38A C37A 93.5(8) . . ?
C39A C38A C34A 112.4(9) . . ?
C39A C38A C37A 112.8(9) . . ?
C40A C38A C34A 114.4(9) . . ?
C40A C38A C37A 114.6(9) . . ?
C40A C38A C39A 108.7(9) . . ?
F9A C43A F8A 95.0(12) . . ?
F9A C43A C42A 111.7(12) . . ?
F9A C43A C44A 111.0(14) . . ?
C42A C43A F8A 111.0(13) . . ?
C44A C43A F8A 101.0(13) . . ?
C44A C43A C42A 122.9(15) . . ?
C7A C8A C9A 126.1(12) . . ?
C7A C8A H8A 116.9 . . ?
C9A C8A H8A 116.9 . . ?
H49A C49 H49B 108.9 . . ?
C48 C49 H49A 110.8 . . ?
C48 C49 H49B 110.8 . . ?
C48 C49 C50 104.6(11) . . ?
C50 C49 H49A 110.8 . . ?
C50 C49 H49B 110.8 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C48 C55 H55A 109.5 . . ?
C48 C55 H55B 109.5 . . ?
C48 C55 H55C 109.5 . . ?
C4 C7 H7 117.0 . . ?
C8 C7 C4 126.1(11) . . ?
C8 C7 H7 117.0 . . ?
C5A C6A H6A 120.1 . . ?
C5A C6A C1A 119.9(11) . . ?
C1A C6A H6A 120.1 . . ?
C10 C9 C8 118.6(11) . . ?
C10 C9 C14 118.7(9) . . ?
C14 C9 C8 122.7(10) . . ?
O4 C42 C46 124.2(11) . . ?
O4 C42 C43 112.8(11) . . ?
C46 C42 C43 121.6(11) . . ?
C4 C3 C2 121.0(11) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(11) . . ?
C6 C5 H5 119.7 . . ?
O2 C28 C37 126.4(8) . . ?
O2 C28 C29 111.8(8) . . ?
C37 C28 C29 121.8(8) . . ?
C42 C46 C51 131.9(12) . . ?
C42 C46 C47 123.1(9) . . ?
C47 C46 C51 103.8(9) . . ?
C73A C46 C51 132.4(12) . . ?
C73A C46 C47 122.1(12) . . ?
C1 C6 C5 121.0(11) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C49 C48 C52 101.2(11) . . ?
C55 C48 C52 120.2(12) . . ?
C55 C48 C49 114.1(12) . . ?
C55 C48 C47 115.9(10) . . ?
C47 C48 C52 99.5(8) . . ?
C47 C48 C49 103.4(11) . . ?
O3 C32 C37 129.1(8) . . ?
O3 C32 C33 124.8(8) . . ?
C37 C32 C33 106.1(8) . . ?
F3 C30 F4 107.5(12) . . ?
F3 C30 C29 111.1(9) . . ?
F3 C30 C31 109.3(11) . . ?
F4 C30 C29 106.4(9) . . ?
F4 C30 C31 102.4(10) . . ?
C31 C30 C29 119.2(11) . . ?
F30A C30 C29 95.4(17) . . ?
F30A C30 C31 88.2(19) . . ?
F36A C30 C29 111.5(14) . . ?
F36A C30 C31 129.2(16) . . ?
F36A C30 F30A 87(3) . . ?
F10A C44A F11A 105.0(15) . . ?
F10A C44A C43A 105.7(15) . . ?
F10A C44A C45A 123.9(15) . . ?
F11A C44A C43A 95.1(15) . . ?
F11A C44A C45A 104.6(15) . . ?
C43A C44A C45A 117.7(15) . . ?
O1 C15 N4 122.7(9) . . ?
O1 C15 C12 119.3(9) . . ?
N4 C15 C12 117.9(9) . . ?
C37A C36A C35A 104.9(8) . . ?
C37A C36A H36A 110.8 . . ?
C37A C36A H36B 110.8 . . ?
C35A C36A H36A 110.8 . . ?
C35A C36A H36B 110.8 . . ?
H36A C36A H36B 108.8 . . ?
O5 C47 C46 128.5(9) . . ?
O5 C47 C48 124.6(10) . . ?
C46 C47 C48 106.9(9) . . ?
N1 C17 C16 117.9(8) . . ?
N1 C17 C18 121.5(10) . . ?
C18 C17 C16 120.4(10) . . ?
C3A C4A C7A 122.6(10) . . ?
C5A C4A C7A 119.1(10) . . ?
C5A C4A C3A 118.2(10) . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C53A C55A H55D 109.5 . . ?
C53A C55A H55E 109.5 . . ?
C53A C55A H55F 109.5 . . ?
C55A C53A C51A 113.9(14) . . ?
C55A C53A C48A 113.4(18) . . ?
C55A C53A C54A 106.3(15) . . ?
C51A C53A C54A 114.1(17) . . ?
C48A C53A C51A 94.8(12) . . ?
C48A C53A C54A 114.4(14) . . ?
C25 C26 C27 121.1(11) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
F8 C43 F9 107.4(14) . . ?
F8 C43 C42 109.7(11) . . ?
F8 C43 C44 109.6(13) . . ?
F9 C43 C42 106.4(13) . . ?
F9 C43 C44 107.8(12) . . ?
C44 C43 C42 115.5(13) . . ?
C9A C10A H10A 119.1 . . ?
C11A C10A C9A 121.8(12) . . ?
C11A C10A H10A 119.1 . . ?
C46A C51A C53A 100.1(13) . . ?
C46A C51A C50A 103.6(11) . . ?
C52A C51A C46A 114.9(13) . . ?
C52A C51A C53A 120.1(14) . . ?
C52A C51A C50A 115.0(17) . . ?
C50A C51A C53A 100.6(12) . . ?
C51A C52A H52A 109.5 . . ?
C51A C52A H52B 109.5 . . ?
C51A C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C51 C50 C49 101.2(14) . . ?
C51 C50 H50A 111.5 . . ?
C51 C50 H50B 111.5 . . ?
C49 C50 H50A 111.5 . . ?
C49 C50 H50B 111.5 . . ?
H50A C50 H50B 109.3 . . ?
C38A C40A H40D 109.5 . . ?
C38A C40A H40E 109.5 . . ?
C38A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C25A C26A C27A 118.6(10) . . ?
C25A C26A H26A 120.7 . . ?
C27A C26A H26A 120.7 . . ?
C41 C38 C36 113.2(9) . . ?
C41 C38 C33 113.8(9) . . ?
C41 C38 C40 107.9(11) . . ?
C36 C38 C33 93.4(9) . . ?
C40 C38 C36 112.7(10) . . ?
C40 C38 C33 115.5(9) . . ?
F7 C31 F5 105.2(11) . . ?
F7 C31 F6 112.8(11) . . ?
F7 C31 C30 113.8(13) . . ?
F5 C31 C30 107.9(11) . . ?
F6 C31 F5 100.0(13) . . ?
F6 C31 C30 115.4(11) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C51A C50A H50C 110.5 . . ?
C51A C50A H50D 110.5 . . ?
H50C C50A H50D 108.7 . . ?
C49A C50A C51A 106.2(17) . . ?
C49A C50A H50C 110.5 . . ?
C49A C50A H50D 110.5 . . ?
F17A C57A C56A 112.7(15) . . ?
F17A C57A F16A 100.4(14) . . ?
F15A C57A C56A 116.1(12) . . ?
F15A C57A F17A 114.3(17) . . ?
F15A C57A F16A 102.5(15) . . ?
F16A C57A C56A 108.9(12) . . ?
F30 C57A C56A 117.1(13) . . ?
F30 C57A F49 114(2) . . ?
F30 C57A F25 108(2) . . ?
F49 C57A C56A 108(2) . . ?
F25 C57A C56A 107.9(13) . . ?
F25 C57A F49 101(2) . . ?
C47A C48A H48A 115.6 . . ?
C47A C48A C49A 106.2(14) . . ?
C53A C48A C47A 100.6(11) . . ?
C53A C48A H48A 115.6 . . ?
C53A C48A C49A 101.3(15) . . ?
C49A C48A H48A 115.6 . . ?
F11 C44 F10 106.2(17) . . ?
F11 C44 C43 110.3(16) . . ?
F11 C44 C45 108.9(14) . . ?
F10 C44 C43 106.0(13) . . ?
F10 C44 C45 107.1(14) . . ?
C43 C44 C45 117.5(14) . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C34 C35 C36 101.8(9) . . ?
C34 C35 H35A 111.4 . . ?
C34 C35 H35B 111.4 . . ?
C36 C35 H35A 111.4 . . ?
C36 C35 H35B 111.4 . . ?
H35A C35 H35B 109.3 . . ?
C2A C1A C6A 120.5(10) . . ?
C2A C1A H1A 119.7 . . ?
C6A C1A H1A 119.7 . . ?
C50A C49A C48A 101.7(13) . . ?
C50A C49A H49C 111.4 . . ?
C50A C49A H49D 111.4 . . ?
C48A C49A H49C 111.4 . . ?
C48A C49A H49D 111.4 . . ?
H49C C49A H49D 109.3 . . ?
C12 C13 C14 121.8(10) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
F14A C45A F13A 98.4(14) . . ?
F14A C45A C44A 110.7(15) . . ?
F14A C45A F12A 95.5(15) . . ?
F13A C45A C44A 121.3(15) . . ?
F12A C45A F13A 129.5(17) . . ?
F12A C45A C44A 97.8(12) . . ?
F12 C45 F14 118(2) . . ?
F12 C45 F13 104.0(15) . . ?
F12 C45 C44 112.9(15) . . ?
F14 C45 C44 104.8(15) . . ?
F13 C45 F14 106.3(17) . . ?
F13 C45 C44 110.8(14) . . ?
H11D C60 H11E 109.5 . . ?
H11D C60 H11F 109.5 . . ?
H11E C60 H11F 109.5 . . ?
C89A C60 H11D 109.5 . . ?
C89A C60 H11E 109.5 . . ?
C89A C60 H11F 109.5 . . ?
C60 C89A C93A 111(2) . . ?
C60 C89A C58 111(3) . . ?
C60 C89A C67 108(2) . . ?
C58 C89A C93A 95.9(18) . . ?
C58 C89A C67 113(2) . . ?
C67 C89A C93A 117(3) . . ?
C61 C93A C89A 118(2) . . ?
C61 C93A C65 116(3) . . ?
C61 C93A C59 116(2) . . ?
C65 C93A C89A 99.4(19) . . ?
C65 C93A C59 102(2) . . ?
C59 C93A C89A 102(2) . . ?
C93A C61 H47D 109.5 . . ?
C93A C61 H47E 109.5 . . ?
C93A C61 H47F 109.5 . . ?
H47D C61 H47E 109.5 . . ?
H47D C61 H47F 109.5 . . ?
H47E C61 H47F 109.5 . . ?
C93A C65 H51C 110.1 . . ?
C93A C65 H51D 110.1 . . ?
H51C C65 H51D 108.4 . . ?
C115 C65 C93A 108(2) . . ?
C115 C65 H51C 110.1 . . ?
C115 C65 H51D 110.1 . . ?
C89A C58 H13A 116.6 . . ?
C89A C58 C115 102(2) . . ?
C115 C58 H13A 116.6 . . ?
C64 C58 C89A 99.2(16) . . ?
C64 C58 H13A 116.6 . . ?
C64 C58 C115 103(2) . . ?
C89A C67 H53D 109.5 . . ?
C89A C67 H53E 109.5 . . ?
C89A C67 H53F 109.5 . . ?
H53D C67 H53E 109.5 . . ?
H53D C67 H53F 109.5 . . ?
H53E C67 H53F 109.5 . . ?
C65 C115 C58 100.5(19) . . ?
C65 C115 H11G 111.7 . . ?
C65 C115 H11H 111.7 . . ?
C58 C115 H11G 111.7 . . ?
C58 C115 H11H 111.7 . . ?
H11G C115 H11H 109.4 . . ?
O5A C59 C93A 119.0(19) . . ?
O5A C59 C64 137(2) . . ?
C64 C59 C93A 103.6(15) . . ?
C59 C64 C58 108.7(18) . . ?
C66 C64 C58 127.5(18) . . ?
C66 C64 C59 120(2) . . ?
O4A C66 C64 111.8(19) . . ?
O4A C66 C63 125(2) . . ?
C64 C66 C63 119.8(19) . . ?
F35 C63 F32 90.5(17) . . ?
F35 C63 C66 125(2) . . ?
F35 C63 C62 97.7(19) . . ?
C66 C63 F32 128(2) . . ?
C66 C63 C62 119(2) . . ?
C62 C63 F32 87.0(17) . . ?
F40 C62 F19 94.7(18) . . ?
F40 C62 C63 98(2) . . ?
F40 C62 C83 129(2) . . ?
F19 C62 C63 96(2) . . ?
F19 C62 C83 128(2) . . ?
C63 C62 C83 103.3(19) . . ?
F37 C83 F39 93(2) . . ?
F37 C83 C62 96.1(18) . . ?
F39 C83 C62 155(3) . . ?
F27 C83 F37 101(2) . . ?
F27 C83 F39 118(2) . . ?
F27 C83 C62 84.2(17) . . ?
O4 C73A C46 119.9(14) . . ?
O4 C73A C91A 115.1(15) . . ?
C46 C73A C91A 123.3(15) . . ?
F21 C91A F43 106(2) . . ?
F21 C91A C73A 111(2) . . ?
F21 C91A C116 111(2) . . ?
F43 C91A C73A 109.4(17) . . ?
F43 C91A C116 105.2(19) . . ?
C116 C91A C73A 113.8(19) . . ?
F41 C116 C91A 107.2(18) . . ?
F41 C116 C68 110.3(19) . . ?
C91A C116 C68 117.8(19) . . ?
F45 C116 F41 106(2) . . ?
F45 C116 C91A 109(2) . . ?
F45 C116 C68 106(2) . . ?
F29 C68 C116 102(2) . . ?
F23 C68 F29 113(3) . . ?
F23 C68 C116 115(2) . . ?
F23 C68 F47 110(2) . . ?
F47 C68 F29 106(3) . . ?
F47 C68 C116 110(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
OWA HWAA O7A 0.85 1.96 2.725(12) 149.1 .
N4 H4 OW 0.88 2.13 2.857(12) 139.5 4
OW HWA O7 0.87 2.03 2.742(11) 138.2 .

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
Sm O6 C56 C57 -99.0(18) . . . . ?
Sm O6 C56 O7 84(2) . . . . ?
Sm O2 C28 C37 7.1(16) . . . . ?
Sm O2 C28 C29 -171.9(6) . . . . ?
Sm O3 C32 C37 -13.1(17) . . . . ?
Sm O3 C32 C33 166.9(7) . . . . ?
Sm O4 C42 C46 25(2) . . . . ?
Sm O4 C42 C43 -168.1(8) . . . . ?
Sm O4 C73A C46 -37(4) . . . . ?
Sm O4 C73A C91A 157.5(12) . . . . ?
Sm O1 C15 N4 8.0(13) . . . . ?
Sm O1 C15 C12 -169.9(5) . . . . ?
Sm O5 C47 C46 -12.3(16) . . . . ?
Sm O5 C47 C48 166.5(8) . . . . ?
Sm N1 C21 C20 -172.7(8) . . . . ?
Sm N1 C17 C16 -0.3(11) . . . . ?
Sm N1 C17 C18 175.5(7) . . . . ?
Sm N2 C16 C17 38.1(9) . . . . ?
Sm N2 C22 C23 -49.2(9) . . . . ?
Sm N3 C23 C22 -15.7(11) . . . . ?
Sm N3 C23 C24 166.9(8) . . . . ?
Sm N3 C27 C26 -171.7(7) . . . . ?
Sm2 N1A C20A C21A 10.6(12) . . . . ?
Sm2 N1A C20A C19A -172.8(8) . . . . ?
Sm2 N1A C16A C17A 176.3(7) . . . . ?
Sm2 N2A N4A C15A -7.5(9) . . . . ?
Sm2 N2A C21A C20A 49.4(9) . . . . ?
Sm2 N2A C22A C23A -38.6(11) . . . . ?
Sm2 O1A C15A N4A -14.1(13) . . . . ?
Sm2 O1A C15A C12A 164.3(6) . . . . ?
Sm2 O5A C46A C47A 3(3) . . . . ?
Sm2 O5A C46A C51A 178.5(10) . . . . ?
Sm2 O5A C59 C93A -171.3(19) . . . . ?
Sm2 O5A C59 C64 19(6) . . . . ?
Sm2 O3A C32A C33A 5.4(17) . . . . ?
Sm2 O3A C32A C37A -175.4(7) . . . . ?
Sm2 O4A C42A C47A -2(3) . . . . ?
Sm2 O4A C42A C43A -166.7(9) . . . . ?
Sm2 O4A C66 C64 51(5) . . . . ?
Sm2 O4A C66 C63 -149(2) . . . . ?
Sm2 O2A C28A C29A 168.8(7) . . . . ?
Sm2 O2A C28A C33A -8.8(17) . . . . ?
Sm2 N3A C27A C26A -178.2(8) . . . . ?
F2A C29A C28A O2A 147.1(8) . . . . ?
F2A C29A C28A C33A -35.1(13) . . . . ?
F2A C29A C30A F3A -166.0(8) . . . . ?
F2A C29A C30A F4A 75.7(9) . . . . ?
F2A C29A C30A C31A -46.8(11) . . . . ?
F2 C29 C28 O2 -29.8(12) . . . . ?
F2 C29 C28 C37 151.1(10) . . . . ?
F2 C29 C30 F3 164.0(10) . . . . ?
F2 C29 C30 F4 47.2(11) . . . . ?
F2 C29 C30 C31 -67.6(14) . . . . ?
F2 C29 C30 F30A -159(2) . . . . ?
F2 C29 C30 F36A 113(2) . . . . ?
N1A C20A C21A N2A -42.4(13) . . . . ?
N1A C20A C19A C18A -3.0(16) . . . . ?
O1A C15A N4A N2A 14.2(13) . . . . ?
O1A C15A C12A C13A -3.0(13) . . . . ?
O1A C15A C12A C11A -176.2(10) . . . . ?
O5A C46A C47A C42A -16(3) . . . . ?
O5A C46A C47A C48A 174.9(17) . . . . ?
O5A C46A C51A C53A 150.9(16) . . . . ?
O5A C46A C51A C52A 21(3) . . . . ?
O5A C46A C51A C50A -105.5(17) . . . . ?
O5A C59 C64 C58 169(4) . . . . ?
O5A C59 C64 C66 10(7) . . . . ?
F1A C29A C28A O2A 30.8(12) . . . . ?
F1A C29A C28A C33A -151.4(9) . . . . ?
F1A C29A C30A F3A -54.8(10) . . . . ?
F1A C29A C30A F4A -173.1(8) . . . . ?
F1A C29A C30A C31A 64.4(11) . . . . ?
O4 C42 C46 C51 177.0(13) . . . . ?
O4 C42 C46 C47 -18(2) . . . . ?
O4 C42 C43 F8 34.8(19) . . . . ?
O4 C42 C43 F9 150.7(13) . . . . ?
O4 C42 C43 C44 -89.8(16) . . . . ?
O4 C73A C91A F21 -143(2) . . . . ?
O4 C73A C91A F43 -27(3) . . . . ?
O4 C73A C91A C116 90(3) . . . . ?
F16 C57 C56 O6 -6.6(15) . . . . ?
F16 C57 C56 O7 171.0(11) . . . . ?
F1 C29 C28 O2 -148.3(8) . . . . ?
F1 C29 C28 C37 32.6(14) . . . . ?
F1 C29 C30 F3 -84.4(12) . . . . ?
F1 C29 C30 F4 158.9(8) . . . . ?
F1 C29 C30 C31 44.0(14) . . . . ?
F1 C29 C30 F30A -47(2) . . . . ?
F1 C29 C30 F36A -135(2) . . . . ?
F11 C44 C45 F12 171.9(18) . . . . ?
F11 C44 C45 F14 -59(2) . . . . ?
F11 C44 C45 F13 56(2) . . . . ?
C13A C12A C11A C10A -0.1(17) . . . . ?
O7A C56A O6A Sm2 -65(3) . . . . ?
O7A C56A C57A F17A -67.2(19) . . . . ?
O7A C56A C57A F15A 67(2) . . . . ?
O7A C56A C57A F16A -177.6(14) . . . . ?
O7A C56A C57A F30 135(2) . . . . ?
O7A C56A C57A F49 -94(2) . . . . ?
O7A C56A C57A F25 14(2) . . . . ?
N4 N2 C16 C17 -84.3(10) . . . . ?
N4 N2 C22 C23 70.2(10) . . . . ?
O4A C42A C43A F8A 135.6(15) . . . . ?
O4A C42A C43A F9A 31(2) . . . . ?
O4A C42A C43A C44A -105(2) . . . . ?
O4A C66 C63 F32 -178(3) . . . . ?
O4A C66 C63 F35 58(5) . . . . ?
O4A C66 C63 C62 -67(5) . . . . ?
F6A C31A C30A F3A -162.2(10) . . . . ?
F6A C31A C30A F4A -46.3(13) . . . . ?
F6A C31A C30A C29A 77.0(12) . . . . ?
C20A N1A C16A C17A 1.7(14) . . . . ?
C20A C19A C18A C17A 0.9(17) . . . . ?
C15A C12A C11A C10A 172.9(10) . . . . ?
F8A C43A C44A F10A 74.1(16) . . . . ?
F8A C43A C44A F11A -178.8(12) . . . . ?
F8A C43A C44A C45A -69(2) . . . . ?
C34 C33 C32 O3 -110.8(11) . . . . ?
C34 C33 C32 C37 69.3(11) . . . . ?
C34 C33 C38 C41 -170.3(9) . . . . ?
C34 C33 C38 C36 -53.1(9) . . . . ?
C34 C33 C38 C40 64.0(12) . . . . ?
O2A C28A C33A C34A -176.2(11) . . . . ?
O2A C28A C33A C32A -3.0(17) . . . . ?
F15 C57 C56 O6 -125.6(12) . . . . ?
F15 C57 C56 O7 51.9(16) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C23A N3A C27A C26A 2.8(16) . . . . ?
C23A C24A C25A C26A 1.0(17) . . . . ?
F8 C43 C44 F11 178.4(15) . . . . ?
F8 C43 C44 F10 -67.1(17) . . . . ?
F8 C43 C44 C45 52.7(18) . . . . ?
C4 C5 C6 C1 -1.6(19) . . . . ?
F5A C31A C30A F3A 80.4(13) . . . . ?
F5A C31A C30A F4A -163.7(10) . . . . ?
F5A C31A C30A C29A -40.4(14) . . . . ?
C34A C33A C32A O3A 179.2(11) . . . . ?
C34A C33A C32A C37A -0.1(11) . . . . ?
C34A C35A C36A C37A 2.8(10) . . . . ?
C29A C28A C33A C34A 6.3(18) . . . . ?
C29A C28A C33A C32A 179.5(10) . . . . ?
N3A C23A C24A C25A 1.4(17) . . . . ?
N3A C23A C22A N2A 32.6(14) . . . . ?
N3A C27A C26A C25A -0.5(17) . . . . ?
F3 C30 C31 F7 -60.6(17) . . . . ?
F3 C30 C31 F5 55.8(16) . . . . ?
F3 C30 C31 F6 166.6(13) . . . . ?
C46A C47A C42A O4A 16(3) . . . . ?
C46A C47A C42A C43A 179.2(15) . . . . ?
C46A C47A C48A C53A 35.4(19) . . . . ?
C46A C47A C48A C49A -69.8(15) . . . . ?
C46A C51A C50A C49A -70.0(14) . . . . ?
F17 C57 C56 O6 111.6(12) . . . . ?
F17 C57 C56 O7 -70.8(15) . . . . ?
N4A N2A C21A C20A -69.1(11) . . . . ?
N4A N2A C22A C23A 83.8(12) . . . . ?
N4A C15A C12A C13A 175.5(8) . . . . ?
N4A C15A C12A C11A 2.3(14) . . . . ?
F10 C44 C45 F12 57(2) . . . . ?
F10 C44 C45 F14 -173.1(16) . . . . ?
F10 C44 C45 F13 -58.9(18) . . . . ?
N2 N4 C15 O1 -12.7(13) . . . . ?
N2 N4 C15 C12 165.2(7) . . . . ?
N2 C16 C17 N1 -27.1(12) . . . . ?
N2 C16 C17 C18 157.1(9) . . . . ?
C21 N1 C17 C16 -174.9(8) . . . . ?
C21 N1 C17 C18 0.9(14) . . . . ?
C21 C20 C19 C18 0.5(16) . . . . ?
C28A C29A C30A F3A 67.6(10) . . . . ?
C28A C29A C30A F4A -50.8(11) . . . . ?
C28A C29A C30A C31A -173.2(9) . . . . ?
C28A C33A C32A O3A 4.2(18) . . . . ?
C28A C33A C32A C37A -175.0(10) . . . . ?
C24A C23A N3A Sm2 177.9(8) . . . . ?
C24A C23A N3A C27A -3.2(16) . . . . ?
C24A C23A C22A N2A -153.1(10) . . . . ?
C24A C25A C26A C27A -1.4(17) . . . . ?
C47A C46A C51A C53A -32.5(16) . . . . ?
C47A C46A C51A C52A -162.6(17) . . . . ?
C47A C46A C51A C50A 71.1(17) . . . . ?
C47A C42A C43A F8A -31(2) . . . . ?
C47A C42A C43A F9A -135.6(17) . . . . ?
C47A C42A C43A C44A 89(2) . . . . ?
C47A C48A C49A C50A 68.4(14) . . . . ?
F4 C30 C31 F7 53.2(15) . . . . ?
F4 C30 C31 F5 169.6(11) . . . . ?
F4 C30 C31 F6 -79.6(14) . . . . ?
F9A C43A C44A F10A 173.8(14) . . . . ?
F9A C43A C44A F11A -79.1(15) . . . . ?
F9A C43A C44A C45A 30(2) . . . . ?
C21A N2A N4A C15A 109.7(10) . . . . ?
C21A N2A C22A C23A -158.5(10) . . . . ?
C21A C20A C19A C18A 173.5(10) . . . . ?
C11 C10 C9 C8 176.3(9) . . . . ?
C11 C10 C9 C14 -3.7(15) . . . . ?
C11 C12 C15 O1 169.0(9) . . . . ?
C11 C12 C15 N4 -9.0(13) . . . . ?
C11 C12 C13 C14 -0.2(14) . . . . ?
F9 C43 C44 F11 61.7(19) . . . . ?
F9 C43 C44 F10 176.3(14) . . . . ?
F9 C43 C44 C45 -64.0(17) . . . . ?
F10A C44A C45A F14A -55(2) . . . . ?
F10A C44A C45A F13A -169.2(19) . . . . ?
F10A C44A C45A F12A 44(2) . . . . ?
C42A C47A C48A C53A -131(2) . . . . ?
C42A C47A C48A C49A 124(2) . . . . ?
C42A C43A C44A F10A -50(2) . . . . ?
C42A C43A C44A F11A 57(2) . . . . ?
C42A C43A C44A C45A 166.6(16) . . . . ?
C14A C13A C12A C15A -174.5(8) . . . . ?
C14A C13A C12A C11A -0.9(14) . . . . ?
C14A C9A C8A C7A 12.8(17) . . . . ?
C14A C9A C10A C11A -1.8(17) . . . . ?
C33A C34A C35A C36A 67.9(9) . . . . ?
C33A C34A C38A C37A -54.0(9) . . . . ?
C33A C34A C38A C39A -170.4(9) . . . . ?
C33A C34A C38A C40A 65.1(10) . . . . ?
C12A C13A C14A C9A 0.6(15) . . . . ?
C12A C15A N4A N2A -164.3(7) . . . . ?
C12A C11A C10A C9A 1.5(19) . . . . ?
C3A C2A C1A C6A -1.1(18) . . . . ?
N3 C23 C22 N2 44.9(12) . . . . ?
N3 C23 C24 C25 5.6(17) . . . . ?
N3 C27 C26 C25 3.6(16) . . . . ?
C16 N2 C22 C23 -171.3(8) . . . . ?
C32A C37A C38A C34A 53.3(9) . . . . ?
C32A C37A C38A C39A 169.4(9) . . . . ?
C32A C37A C38A C40A -65.6(10) . . . . ?
C32A C37A C36A C35A -70.8(9) . . . . ?
C37 C36 C38 C41 65.4(11) . . . . ?
C37 C36 C38 C33 -52.3(9) . . . . ?
C37 C36 C38 C40 -171.8(10) . . . . ?
C37 C36 C35 C34 67.4(11) . . . . ?
C5A C6A C1A C2A 1.9(18) . . . . ?
C23 N3 C27 C26 -0.4(14) . . . . ?
C19A C20A C21A N2A 141.0(10) . . . . ?
C16A N1A C20A C21A -174.9(8) . . . . ?
C16A N1A C20A C19A 1.7(15) . . . . ?
C16A C17A C18A C19A 2.4(18) . . . . ?
F7A C31A C30A F3A -48.4(12) . . . . ?
F7A C31A C30A F4A 67.4(12) . . . . ?
F7A C31A C30A C29A -169.3(9) . . . . ?
C35A C34A C33A C28A 101.9(13) . . . . ?
C35A C34A C33A C32A -72.1(10) . . . . ?
C35A C34A C38A C37A 55.1(9) . . . . ?
C35A C34A C38A C39A -61.3(11) . . . . ?
C35A C34A C38A C40A 174.1(9) . . . . ?
C41A C37A C32A O3A 17.7(16) . . . . ?
C41A C37A C32A C33A -162.9(10) . . . . ?
C41A C37A C38A C34A 177.9(9) . . . . ?
C41A C37A C38A C39A -66.0(13) . . . . ?
C41A C37A C38A C40A 59.0(12) . . . . ?
C41A C37A C36A C35A 163.8(9) . . . . ?
C22 N2 C16 C17 158.8(8) . . . . ?
C22 C23 C24 C25 -171.6(10) . . . . ?
F11A C44A C45A F14A -174.7(15) . . . . ?
F11A C44A C45A F13A 71(2) . . . . ?
F11A C44A C45A F12A -75.7(16) . . . . ?
C22A N2A N4A C15A -130.5(9) . . . . ?
C22A N2A C21A C20A 171.1(9) . . . . ?
C22A C23A N3A Sm2 -8.0(13) . . . . ?
C22A C23A N3A C27A 170.9(9) . . . . ?
C22A C23A C24A C25A -172.6(10) . . . . ?
C18A C17A C16A N1A -3.8(17) . . . . ?
C2 C1 C6 C5 0.2(19) . . . . ?
C54 C52 C48 C49 66.3(15) . . . . ?
C54 C52 C48 C55 -60.3(17) . . . . ?
C54 C52 C48 C47 172.1(12) . . . . ?
O6A C56A C57A F17A 116.7(17) . . . . ?
O6A C56A C57A F15A -108.7(18) . . . . ?
O6A C56A C57A F16A 6.3(16) . . . . ?
O6A C56A C57A F30 -41(2) . . . . ?
O6A C56A C57A F49 90(2) . . . . ?
O6A C56A C57A F25 -162.4(16) . . . . ?
C53 C52 C48 C49 -170.9(11) . . . . ?
C53 C52 C48 C55 62.5(14) . . . . ?
C53 C52 C48 C47 -65.1(13) . . . . ?
C36 C37 C28 O2 -177.5(11) . . . . ?
C36 C37 C28 C29 1.5(19) . . . . ?
C36 C37 C32 O3 -178.9(11) . . . . ?
C36 C37 C32 C33 1.0(12) . . . . ?
C30A C29A C28A O2A -89.3(10) . . . . ?
C30A C29A C28A C33A 88.5(12) . . . . ?
C51 C52 C48 C49 -52.7(11) . . . . ?
C51 C52 C48 C55 -179.3(11) . . . . ?
C51 C52 C48 C47 53.1(10) . . . . ?
C51 C46 C47 O5 -178.9(11) . . . . ?
C51 C46 C47 C48 2.1(13) . . . . ?
C51 C46 C73A O4 -162.2(17) . . . . ?
C51 C46 C73A C91A 2(4) . . . . ?
C24 C23 C22 N2 -137.8(11) . . . . ?
C24 C25 C26 C27 -2.1(18) . . . . ?
C2A C3A C4A C7A 174.9(10) . . . . ?
C2A C3A C4A C5A -0.9(16) . . . . ?
C27 N3 C23 C22 173.3(8) . . . . ?
C27 N3 C23 C24 -4.1(14) . . . . ?
C39 C33 C32 O3 16.1(16) . . . . ?
C39 C33 C32 C37 -163.9(10) . . . . ?
C39 C33 C38 C41 61.8(12) . . . . ?
C39 C33 C38 C36 179.0(9) . . . . ?
C39 C33 C38 C40 -63.9(15) . . . . ?
C29 C30 C31 F7 170.2(11) . . . . ?
C29 C30 C31 F5 -73.5(16) . . . . ?
C29 C30 C31 F6 37.3(18) . . . . ?
C33 C34 C35 C36 3.2(11) . . . . ?
C52 C51 C46 C42 -159.5(15) . . . . ?
C52 C51 C46 C47 33.5(12) . . . . ?
C52 C51 C46 C73A -131(2) . . . . ?
C52 C51 C50 C49 -39.6(14) . . . . ?
C52 C48 C47 O5 145.3(11) . . . . ?
C52 C48 C47 C46 -35.7(12) . . . . ?
C19 C20 C21 N1 -2.9(16) . . . . ?
C19 C18 C17 N1 -3.2(15) . . . . ?
C19 C18 C17 C16 172.5(9) . . . . ?
C38A C34A C33A C28A -150.7(12) . . . . ?
C38A C34A C33A C32A 35.2(10) . . . . ?
C38A C34A C35A C36A -37.1(10) . . . . ?
C38A C37A C32A O3A 145.8(10) . . . . ?
C38A C37A C32A C33A -34.9(11) . . . . ?
C38A C37A C36A C35A 31.9(9) . . . . ?
C43A C44A C45A F14A 81(2) . . . . ?
C43A C44A C45A F13A -33(3) . . . . ?
C43A C44A C45A F12A -179.6(18) . . . . ?
C8A C7A C4A C3A 8.6(17) . . . . ?
C8A C7A C4A C5A -175.6(10) . . . . ?
C8A C9A C14A C13A 175.0(10) . . . . ?
C8A C9A C10A C11A -176.4(11) . . . . ?
C49 C48 C47 O5 -110.7(13) . . . . ?
C49 C48 C47 C46 68.3(12) . . . . ?
C55 C48 C47 O5 14.9(17) . . . . ?
C55 C48 C47 C46 -166.1(12) . . . . ?
C7 C4 C3 C2 -176.0(11) . . . . ?
C7 C4 C5 C6 177.1(11) . . . . ?
C7 C8 C9 C10 178.6(10) . . . . ?
C7 C8 C9 C14 -1.3(17) . . . . ?
C6A C5A C4A C7A -174.3(10) . . . . ?
C6A C5A C4A C3A 1.7(16) . . . . ?
C9 C10 C11 C12 0.5(15) . . . . ?
C9 C8 C7 C4 173.5(9) . . . . ?
C9 C14 C13 C12 -3.0(15) . . . . ?
C42 C46 C47 O5 13(2) . . . . ?
C42 C46 C47 C48 -166.4(13) . . . . ?
C42 C43 C44 F11 -57.0(19) . . . . ?
C42 C43 C44 F10 57.5(17) . . . . ?
C42 C43 C44 C45 177.3(12) . . . . ?
C3 C4 C7 C8 -12.2(17) . . . . ?
C3 C4 C5 C6 2.1(18) . . . . ?
C5 C4 C7 C8 173.1(11) . . . . ?
C5 C4 C3 C2 -1.3(18) . . . . ?
C28 C37 C36 C38 -146.0(12) . . . . ?
C28 C37 C36 C35 107.5(14) . . . . ?
C28 C37 C32 O3 0.9(18) . . . . ?
C28 C37 C32 C33 -179.2(10) . . . . ?
C28 C29 C30 F3 41.3(14) . . . . ?
C28 C29 C30 F4 -75.5(11) . . . . ?
C28 C29 C30 C31 169.7(11) . . . . ?
C28 C29 C30 F30A 79(2) . . . . ?
C28 C29 C30 F36A -10(2) . . . . ?
C46 C51 C52 C54 -171.0(10) . . . . ?
C46 C51 C52 C53 63.4(12) . . . . ?
C46 C51 C52 C48 -53.1(10) . . . . ?
C46 C51 C50 C49 68.1(15) . . . . ?
C46 C42 C43 F8 -158.1(16) . . . . ?
C46 C42 C43 F9 -42(2) . . . . ?
C46 C42 C43 C44 77.4(19) . . . . ?
C46 C73A C91A F21 51(3) . . . . ?
C46 C73A C91A F43 168(2) . . . . ?
C46 C73A C91A C116 -75(3) . . . . ?
C6 C1 C2 C3 0.6(19) . . . . ?
C48 C49 C50 C51 4.3(16) . . . . ?
C32 C37 C36 C38 33.8(11) . . . . ?
C32 C37 C36 C35 -72.7(10) . . . . ?
C32 C37 C28 O2 2.8(17) . . . . ?
C32 C37 C28 C29 -178.2(10) . . . . ?
C32 C33 C38 C41 -64.3(11) . . . . ?
C32 C33 C38 C36 53.0(9) . . . . ?
C32 C33 C38 C40 170.1(10) . . . . ?
C30 C29 C28 O2 89.3(11) . . . . ?
C30 C29 C28 C37 -89.8(12) . . . . ?
C15 N4 N2 Sm 10.3(9) . . . . ?
C15 N4 N2 C16 133.3(8) . . . . ?
C15 N4 N2 C22 -108.1(9) . . . . ?
C15 C12 C11 C10 -171.3(9) . . . . ?
C15 C12 C13 C14 173.0(9) . . . . ?
C36A C37A C32A O3A -109.1(11) . . . . ?
C36A C37A C32A C33A 70.3(10) . . . . ?
C36A C37A C38A C34A -52.0(8) . . . . ?
C36A C37A C38A C39A 64.1(10) . . . . ?
C36A C37A C38A C40A -170.9(8) . . . . ?
C47 C46 C73A O4 36(3) . . . . ?
C47 C46 C73A C91A -159.9(19) . . . . ?
C17 N1 C21 C20 2.2(14) . . . . ?
C17 C18 C19 C20 2.5(16) . . . . ?
C4A C7A C8A C9A -175.4(10) . . . . ?
C4A C3A C2A C1A 0.6(18) . . . . ?
C4A C5A C6A C1A -2.2(17) . . . . ?
C55A C53A C51A C46A -66.3(15) . . . . ?
C55A C53A C51A C52A 60(2) . . . . ?
C55A C53A C51A C50A -172.3(13) . . . . ?
C55A C53A C48A C47A 65.4(18) . . . . ?
C55A C53A C48A C49A 174.5(14) . . . . ?
C53A C51A C50A C49A 33.2(15) . . . . ?
C53A C48A C49A C50A -36.4(14) . . . . ?
C26 C25 C24 C23 -2.4(18) . . . . ?
C43 C42 C46 C51 11(3) . . . . ?
C43 C42 C46 C47 176.3(12) . . . . ?
C43 C44 C45 F12 -62(2) . . . . ?
C43 C44 C45 F14 67.7(19) . . . . ?
C43 C44 C45 F13 -178.0(14) . . . . ?
C10A C9A C14A C13A 0.8(15) . . . . ?
C10A C9A C8A C7A -173.1(11) . . . . ?
C51A C46A C47A C42A 167.8(16) . . . . ?
C51A C46A C47A C48A -1.5(18) . . . . ?
C51A C53A C48A C47A -53.3(18) . . . . ?
C51A C53A C48A C49A 55.8(14) . . . . ?
C51A C50A C49A C48A 1.6(15) . . . . ?
C52A C51A C50A C49A 163.8(15) . . . . ?
C50 C51 C52 C54 -60.1(14) . . . . ?
C50 C51 C52 C53 174.2(11) . . . . ?
C50 C51 C52 C48 57.7(11) . . . . ?
C50 C51 C46 C42 92.1(19) . . . . ?
C50 C51 C46 C47 -74.9(15) . . . . ?
C50 C51 C46 C73A 121(2) . . . . ?
C50 C49 C48 C52 30.9(13) . . . . ?
C50 C49 C48 C55 161.4(12) . . . . ?
C50 C49 C48 C47 -71.9(13) . . . . ?
C38 C36 C35 C34 -38.1(11) . . . . ?
C38 C33 C32 O3 144.7(11) . . . . ?
C38 C33 C32 C37 -35.3(11) . . . . ?
C57A C56A O6A Sm2 110.7(18) . . . . ?
C48A C47A C42A O4A -179.1(18) . . . . ?
C48A C47A C42A C43A -16(3) . . . . ?
C48A C53A C51A C46A 51.9(15) . . . . ?
C48A C53A C51A C52A 178.6(17) . . . . ?
C48A C53A C51A C50A -54.1(15) . . . . ?
C54A C53A C51A C46A 171.3(15) . . . . ?
C54A C53A C51A C52A -62(2) . . . . ?
C54A C53A C51A C50A 65.3(17) . . . . ?
C54A C53A C48A C47A -172.4(18) . . . . ?
C54A C53A C48A C49A -63(2) . . . . ?
C35 C34 C33 C39 162.0(9) . . . . ?
C35 C34 C33 C32 -71.9(11) . . . . ?
C35 C34 C33 C38 32.3(11) . . . . ?
C35 C36 C38 C41 174.2(9) . . . . ?
C35 C36 C38 C33 56.5(9) . . . . ?
C35 C36 C38 C40 -63.0(12) . . . . ?
C13 C12 C11 C10 1.5(14) . . . . ?
C13 C12 C15 O1 -3.8(13) . . . . ?
C13 C12 C15 N4 178.2(8) . . . . ?
C13 C14 C9 C10 4.8(15) . . . . ?
C13 C14 C9 C8 -175.2(9) . . . . ?
C60 C89A C93A C61 64(3) . . . . ?
C60 C89A C93A C65 -169(2) . . . . ?
C60 C89A C93A C59 -64(3) . . . . ?
C60 C89A C58 C115 171(2) . . . . ?
C60 C89A C58 C64 65(3) . . . . ?
C89A C93A C65 C115 34(3) . . . . ?
C89A C93A C59 O5A 156(3) . . . . ?
C89A C93A C59 C64 -32(3) . . . . ?
C89A C58 C115 C65 -34(3) . . . . ?
C89A C58 C64 C59 34(3) . . . . ?
C89A C58 C64 C66 -169(4) . . . . ?
C93A C89A C58 C115 55(2) . . . . ?
C93A C89A C58 C64 -50(3) . . . . ?
C93A C65 C115 C58 0(3) . . . . ?
C93A C59 C64 C58 -1(4) . . . . ?
C93A C59 C64 C66 -160(3) . . . . ?
C61 C93A C65 C115 162(3) . . . . ?
C61 C93A C59 O5A 26(5) . . . . ?
C61 C93A C59 C64 -162(3) . . . . ?
C65 C93A C59 O5A -102(3) . . . . ?
C65 C93A C59 C64 71(3) . . . . ?
C58 C89A C93A C61 180(3) . . . . ?
C58 C89A C93A C65 -54(2) . . . . ?
C58 C89A C93A C59 51(2) . . . . ?
C58 C64 C66 O4A 164(3) . . . . ?
C58 C64 C66 C63 3(6) . . . . ?
C67 C89A C93A C61 -61(4) . . . . ?
C67 C89A C93A C65 66(3) . . . . ?
C67 C89A C93A C59 171(2) . . . . ?
C67 C89A C58 C115 -67(3) . . . . ?
C67 C89A C58 C64 -173(3) . . . . ?
C115 C58 C64 C59 -71(3) . . . . ?
C115 C58 C64 C66 86(4) . . . . ?
C59 C93A C65 C115 -70(3) . . . . ?
C59 C64 C66 O4A -41(5) . . . . ?
C59 C64 C66 C63 157(3) . . . . ?
C64 C58 C115 C65 68(2) . . . . ?
C64 C66 C63 F32 -20(5) . . . . ?
C64 C66 C63 F35 -143(4) . . . . ?
C64 C66 C63 C62 91(4) . . . . ?
F32 C63 C62 F40 87(2) . . . . ?
F32 C63 C62 F19 -177(2) . . . . ?
F32 C63 C62 C83 -45(2) . . . . ?
F35 C63 C62 F40 178(2) . . . . ?
F35 C63 C62 F19 -87(2) . . . . ?
F35 C63 C62 C83 45(2) . . . . ?
F40 C62 C83 F37 -16(3) . . . . ?
F40 C62 C83 F39 -125(5) . . . . ?
F40 C62 C83 F27 84(3) . . . . ?
C66 C63 C62 F40 -45(3) . . . . ?
C66 C63 C62 F19 50(3) . . . . ?
C66 C63 C62 C83 -178(2) . . . . ?
F19 C62 C83 F37 -156(3) . . . . ?
F19 C62 C83 F39 95(6) . . . . ?
F19 C62 C83 F27 -56(3) . . . . ?
C63 C62 C83 F37 96(3) . . . . ?
C63 C62 C83 F39 -13(6) . . . . ?
C63 C62 C83 F27 -164(3) . . . . ?
F41 C116 C68 F29 -53(3) . . . . ?
F41 C116 C68 F23 -176(3) . . . . ?
F41 C116 C68 F47 59(3) . . . . ?
F21 C91A C116 F41 -172(2) . . . . ?
F21 C91A C116 C68 63(3) . . . . ?
F21 C91A C116 F45 -58(3) . . . . ?
F43 C91A C116 F41 74(2) . . . . ?
F43 C91A C116 C68 -51(2) . . . . ?
F43 C91A C116 F45 -171.8(19) . . . . ?
C73A C46 C47 O5 -12(2) . . . . ?
C73A C46 C47 C48 168.7(17) . . . . ?
C73A C91A C116 F41 -46(3) . . . . ?
C73A C91A C116 C68 -170.9(18) . . . . ?
C73A C91A C116 F45 68(2) . . . . ?
C91A C116 C68 F29 70(3) . . . . ?
C91A C116 C68 F23 -52(3) . . . . ?
C91A C116 C68 F47 -177(2) . . . . ?
F45 C116 C68 F29 -167(2) . . . . ?
F45 C116 C68 F23 70(3) . . . . ?
F45 C116 C68 F47 -55(3) . . . . ?
F30A C30 C31 F7 -95(2) . . . . ?
F30A C30 C31 F5 22(2) . . . . ?
F30A C30 C31 F6 132(2) . . . . ?
F36A C30 C31 F7 -11(3) . . . . ?
F36A C30 C31 F5 106(3) . . . . ?
F36A C30 C31 F6 -144(3) . . . . ?

_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 2.241
_oxdiff_exptl_absorpt_empirical_full_min 0.613
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2207713'
loop_
_audit_author_name
_audit_author_address
'Li-Rong Lin'
;Xiamen University
China
;
_audit_update_record             
;
2022-09-16 deposited with the CCDC.	2023-01-02 downloaded from the CCDC.
;
_audit_creation_date             2022-07-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H52 Eu F17 N4 O7, H2 O'
_chemical_formula_sum            'C57 H54 Eu F17 N4 O8'
_chemical_formula_weight         1398.00
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C57H54F17EuN4O8
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'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   29.4616(2)
_cell_length_b                   20.06330(10)
_cell_length_c                   20.69660(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.2510(10)
_cell_angle_gamma                90
_cell_volume                     11618.26(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    43798
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.0540
_cell_measurement_theta_min      2.2260
_shelx_estimated_absorpt_T_max   0.476
_shelx_estimated_absorpt_T_min   0.179
_exptl_absorpt_coefficient_mu    8.728
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            77294
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.310
_diffrn_reflns_theta_min         2.248
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -52.00   0.50    1.00    --  -43.09-159.00  25.00  130
  2  ω    -70.00 -45.00   0.50    1.00    --  -43.09 118.00 -95.00   50
  3  ω    -95.00 -70.00   0.50    1.00    --  -43.09 159.00  57.00   50
  4  ω     84.00 112.00   0.50    1.00    --   43.09-159.00  25.00   56
  5  ω     59.00  90.00   0.50    1.00    --   43.09-118.00 178.00   62
  6  ω     71.00 115.00   0.50    1.00    --   43.09 159.00  57.00   88
  7  ω    -84.00 -53.00   0.50    4.00    --  -96.00 118.00 -95.00   62
  8  ω   -106.00 -70.00   0.50    4.00    --  -96.00 159.00  57.00   72
  9  ω   -130.00 -86.00   0.50    4.00    --  -96.00-118.00 178.00   88
 10  ω     50.00  84.00   0.50    4.00    --  109.59-159.00  25.00   68
 11  ω     92.00 117.00   0.50    4.00    --  109.59 159.00  57.00   50
 12  ω     97.00 143.00   0.50    4.00    --  109.59 118.00 -95.00   92
 13  ω     64.00 112.00   0.50    4.00    --  109.59-118.00 178.00   96
 14  ω     89.00 140.00   0.50    4.00    --  109.59-159.00  25.00  102
 15  ω   -122.00 -39.00   0.50    1.00    --  -43.09-178.00-120.00  166
 16  ω      9.00  36.00   0.50    1.00    --  -43.09  19.00-180.00   54
 17  ω    -41.00   7.00   0.50    1.00    --  -43.09  37.00-180.00   96
 18  ω    -25.00  21.00   0.50    1.00    --  -43.09  19.00-120.00   92
 19  ω     12.00  37.00   0.50    1.00    --  -43.09  37.00-180.00   50
 20  ω    -24.00   6.00   0.50    1.00    --  -43.09  19.00  90.00   60
 21  ω    -36.00  25.00   0.50    1.00    --   43.09 -19.00-180.00  122
 22  ω    -37.00  26.00   0.50    1.00    --   43.09 -19.00  30.00  126
 23  ω    -51.00 -19.00   0.50    4.00    --  -96.00  45.00  30.00   64
 24  ω   -154.00-127.00   0.50    4.00    --  -96.00 -61.00  90.00   54
 25  ω    -45.00 -19.00   0.50    4.00    --  -96.00  45.00  60.00   52
 26  ω    -52.00 -25.00   0.50    4.00    --  -96.00  61.00  60.00   54
 27  ω    -61.00 -34.00   0.50    4.00    --  -96.00 125.00 -30.00   54
 28  ω    -50.00 -20.00   0.50    4.00    --  -96.00  45.00 -60.00   60
 29  ω    -64.00 -21.00   0.50    4.00    --  -96.00  61.00 -60.00   86
 30  ω    -50.00 -21.00   0.50    4.00    --  -96.00  45.00-150.00   58
 31  ω    -47.00 -20.00   0.50    4.00    --  -96.00  45.00  90.00   54
 32  ω    -50.00 -20.00   0.50    4.00    --  -96.00  45.00-180.00   60
 33  ω    -70.00 -32.00   0.50    4.00    --  -96.00  61.00 -90.00   76
 34  ω   -117.00 -71.00   0.50    4.00    --  -96.00 -61.00  90.00   92
 35  ω    -49.00 -19.00   0.50    4.00    --  -96.00  45.00   0.00   60
 36  ω    -71.00 -22.00   0.50    4.00    --  -96.00  61.00 120.00   98
 37  ω   -103.00 -78.00   0.50    4.00    --  -96.00-159.00  25.00   50
 38  ω    -51.00 -26.00   0.50    4.00    --  -96.00  45.00 120.00   50
 39  ω     79.00 105.00   0.50    4.00    --  109.59-125.00  60.00   52
 40  ω     37.00  74.00   0.50    4.00    --  109.59-125.00  60.00   74
 41  ω     83.00 177.00   0.50    4.00    --  109.59  30.00 150.00  188
 42  ω     40.00  70.00   0.50    4.00    --  109.59 -61.00 -60.00   60
 43  ω     73.00 103.00   0.50    4.00    --  109.59 -94.00-180.00   60
 44  ω    105.00 133.00   0.50    4.00    --  109.59 125.00   0.00   56
 45  ω     39.00  69.00   0.50    4.00    --  109.59 -94.00-180.00   60
 46  ω     43.00  87.00   0.50    4.00    --  109.59 -77.00-180.00   88
 47  ω     83.00 115.00   0.50    4.00    --  109.59-125.00-180.00   64
 48  ω     38.00  71.00   0.50    4.00    --  109.59 -61.00-120.00   66
 49  ω     89.00 115.00   0.50    4.00    --  109.59-125.00 -90.00   52
 50  ω    109.00 178.00   0.50    4.00    --  109.59  30.00   0.00  138
 51  ω     80.00 106.00   0.50    4.00    --  109.59 -94.00   0.00   52
 52  ω    144.00 172.00   0.50    4.00    --  109.59 125.00 120.00   56
 53  ω     43.00  68.00   0.50    4.00    --  109.59 -94.00   0.00   50
 54  ω     60.00 103.00   0.50    4.00    --  109.59 -77.00  90.00   86
 55  ω     95.00 122.00   0.50    4.00    --  109.59 125.00 120.00   54
 56  ω     37.00  64.00   0.50    4.00    --  109.59 -61.00-180.00   54
 57  ω     85.00 178.00   0.50    4.00    --  109.59  45.00  60.00  186
 58  ω     68.00 105.00   0.50    4.00    --  109.59 -77.00   0.00   74
 59  ω     79.00 113.00   0.50    4.00    --  109.59-125.00 120.00   68
 60  ω    137.00 173.00   0.50    4.00    --  109.59 125.00   0.00   72
 61  ω     46.00  73.00   0.50    4.00    --  109.59-125.00 120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0133678000
_diffrn_orient_matrix_UB_12      0.0570518000
_diffrn_orient_matrix_UB_13      0.0523902000
_diffrn_orient_matrix_UB_21      -0.0040176000
_diffrn_orient_matrix_UB_22      0.0503059000
_diffrn_orient_matrix_UB_23      -0.0577803000
_diffrn_orient_matrix_UB_31      -0.0532433000
_diffrn_orient_matrix_UB_32      0.0105868000
_diffrn_orient_matrix_UB_33      -0.0078615000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                21737
_reflns_number_total             22961
_reflns_odcompleteness_completeness 99.97
_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.
 
 _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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.856
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 9442 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0046(16)
_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     1906
_refine_ls_number_reflns         22961
_refine_ls_number_restraints     1263
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.099
_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)+(0.0693P)²+19.4375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1153
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 F14A-C45A = F13A-C45A = F12A-C45A
 1.33 with sigma of 0.01
 C45A-C44A = C66-C65
 1.54 with sigma of 0.01
 C65-C59 = C44A-C43A
 1.53 with sigma of 0.01
 O2-HWB
 2.38 with sigma of 0.01
 C55-C48 \\sim C95-C72
 with sigma of 0.04
 C47-C55 \\sim C114-C95
 with sigma of 0.02
 C46-C55 \\sim C46-C95
 with sigma of 0.04
 F8-C43 \\sim F24A-C61A
 with sigma of 0.02
 F13-C44 \\sim F31A-C58
 with sigma of 0.04
 C55-C52 \\sim C95-C60
 with sigma of 0.04
 F11-C43 \\sim F18-C61A
 with sigma of 0.04
 C46-C50 \\sim C46-C62
 with sigma of 0.04
 O4-C42 \\sim O4-C91A
 with sigma of 0.02
 C47-C50 \\sim C114-C62
 with sigma of 0.04
 F9-C43 \\sim F30-C61A
 with sigma of 0.02
 C43-C51 \\sim C61A-C69A
 with sigma of 0.04
 F14-C45 \\sim F19-C64
 with sigma of 0.02
 C51-C52 \\sim C69A-C60
 with sigma of 0.04
 F10-C44 \\sim F27A-C58
 with sigma of 0.02
 C42-C50 \\sim C91A-C62
 with sigma of 0.04
 F11-C44 \\sim F18-C58
 with sigma of 0.02
 C43-C42 \\sim C61A-C91A
 with sigma of 0.02
 C52-C49 \\sim C60-C61
 with sigma of 0.04
 C43-C44 \\sim C61A-C58
 with sigma of 0.02
 C53-C52 \\sim C65A-C60
 with sigma of 0.02
 C53-C50 \\sim C65A-C62
 with sigma of 0.04
 C51-C46 \\sim C69A-C46
 with sigma of 0.02
 C46-C42 \\sim C46-C91A
 with sigma of 0.04
 C51-C42 \\sim C69A-C91A
 with sigma of 0.02
 C46-C48 \\sim C46-C72
 with sigma of 0.04
 C51-C50 \\sim C69A-C62
 with sigma of 0.02
 C46-C47 \\sim C46-C114
 with sigma of 0.02
 F13-C45 \\sim F31A-C64
 with sigma of 0.02
 F12-C44 \\sim F20-C58
 with sigma of 0.04
 C47-C49 \\sim C114-C61
 with sigma of 0.04
 C45-F12 \\sim C64-F20
 with sigma of 0.02
 C50-C54 \\sim C62-C1B
 with sigma of 0.04
 C45-C44 \\sim C64-C58
 with sigma of 0.02
 C57-F15 \\sim C57-F29A
 with sigma of 0.02
 F10-C45 \\sim F27A-C64
 with sigma of 0.04
 F11-C45 \\sim F18-C64
 with sigma of 0.04
 C47-C52 \\sim C114-C60
 with sigma of 0.02
 C47-C48 \\sim C114-C72
 with sigma of 0.02
 C43-C45 \\sim C61A-C64
 with sigma of 0.04
 C53-C47 \\sim C65A-C114
 with sigma of 0.04
 C50-C52 \\sim C62-C60
 with sigma of 0.02
 C53-C54 \\sim C65A-C1B
 with sigma of 0.04
 C50-C49 \\sim C62-C61
 with sigma of 0.02
 C51-C49 \\sim C69A-C61
 with sigma of 0.04
 C52-C54 \\sim C60-C1B
 with sigma of 0.02
 C48-C49 \\sim C72-C61
 with sigma of 0.02
 C46-C52 \\sim C46-C60
 with sigma of 0.04
 F8-F9 \\sim F24A-F30
 with sigma of 0.04
 C42-C44 \\sim C91A-C58
 with sigma of 0.04
 F8-C42 \\sim F24A-C91A
 with sigma of 0.04
 F8-C44 \\sim F24A-C58
 with sigma of 0.04
 F13-F12 \\sim F31A-F20
 with sigma of 0.04
 O4-C43 \\sim O4-C61A
 with sigma of 0.04
 O4-C51 \\sim O4-C69A
 with sigma of 0.04
 F9-C42 \\sim F30-C91A
 with sigma of 0.04
 C47-C54 \\sim C114-C1B
 with sigma of 0.04
 F9-C44 \\sim F30-C58
 with sigma of 0.04
 F14-F13 \\sim F19-F31A
 with sigma of 0.04
 C50-C48 \\sim C62-C72
 with sigma of 0.04
 F14-F12 \\sim F19-F20
 with sigma of 0.04
 C52-C48 \\sim C60-C72
 with sigma of 0.04
 F14-C44 \\sim F19-C58
 with sigma of 0.04
 F17-C57 \\sim F28A-C57
 with sigma of 0.02
 C57-F16 \\sim C57-F33A
 with sigma of 0.02
 F10-F11 \\sim F27A-F18
 with sigma of 0.04
 F10-C43 \\sim F27A-C61A
 with sigma of 0.04
 F10A-C44A \\sim F26-C65
 with sigma of 0.02
 F11A-C43A \\sim F23A-C59
 with sigma of 0.04
 C42A-C44A \\sim C42A-C65
 with sigma of 0.04
 F9A-C43A \\sim F32A-C59
 with sigma of 0.02
 F13A-C44A \\sim F19A-C65
 with sigma of 0.04
 F12A-C44A \\sim F25A-C65
 with sigma of 0.04
 F13A-C45A \\sim F19A-C66
 with sigma of 0.02
 F8A-C43A \\sim F24-C59
 with sigma of 0.02
 F11A-C44A \\sim F23A-C65
 with sigma of 0.02
 F13A-F12A \\sim F19A-F25A
 with sigma of 0.04
 C42A-C43A \\sim C42A-C59
 with sigma of 0.02
 C43A-C44A \\sim C59-C65
 with sigma of 0.02
 F8A-C44A \\sim F24-C65
 with sigma of 0.04
 F14A-C45A \\sim F21-C66
 with sigma of 0.02
 F12A-C45A \\sim F25A-C66
 with sigma of 0.02
 F13A-F14A \\sim F19A-F21
 with sigma of 0.04
 C44A-C45A \\sim C65-C66
 with sigma of 0.02
 F11A-C45A \\sim F23A-C66
 with sigma of 0.04
 F12A-F14A \\sim F25A-F21
 with sigma of 0.04
 F10A-F11A \\sim F26-F23A
 with sigma of 0.04
 C43A-C45A \\sim C59-C66
 with sigma of 0.04
 F10A-C43A \\sim F26-C59
 with sigma of 0.04
 F14A-C44A \\sim F21-C65
 with sigma of 0.04
 F10A-C45A \\sim F26-C66
 with sigma of 0.04
 F9A-F8A \\sim F32A-F24
 with sigma of 0.04
 F9A-C42A \\sim F32A-C42A
 with sigma of 0.04
 F9A-C44A \\sim F32A-C65
 with sigma of 0.04
 F8A-C42A \\sim F24-C42A
 with sigma of 0.04
 F3A-C30A \\sim F30A-C30A
 with sigma of 0.02
 F4A-C30A \\sim F22-C30A
 with sigma of 0.02
3. Rigid bond restraints
 F10A, F9A, F8A, F13A, F11A, F12A, C43A, F14A, C44A, C45A, F32A, C59, F24, C65,
  F23A, F26, C66, F19A, F25A, F21, C42A, O4A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
F8 \\sim F9 \\sim F14 \\sim F10 \\sim C43 \\sim F13 \\sim C45 \\sim F12 \\sim
C44 \\sim C49 \\sim C62 \\sim C61 \\sim F30 \\sim F19 \\sim F27A \\sim C61A
\\sim F31A \\sim C64 \\sim C58 \\sim F18 \\sim F24A \\sim F20 \\sim F11 \\sim
C51 \\sim C42 \\sim C47 \\sim C50 \\sim C48 \\sim C72 \\sim C91A \\sim C69A
\\sim O4 \\sim C53 \\sim C46 \\sim C55 \\sim C52 \\sim C54 \\sim C65A \\sim C60
\\sim C114 \\sim C95 \\sim C1B \\sim O5: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
O7 \\sim F17 \\sim O6 \\sim C56 \\sim C57 \\sim F15 \\sim F16 \\sim F28A \\sim
F29A \\sim F33A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F10A \\sim F9A \\sim F8A \\sim F13A \\sim F11A \\sim F12A \\sim C43A \\sim F14A
\\sim C44A \\sim C45A \\sim F32A \\sim C59 \\sim F24 \\sim C65 \\sim F23A \\sim
F26 \\sim C66 \\sim F19A \\sim F25A \\sim F21 \\sim O4A \\sim C42A \\sim C51A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(F22) \\sim Ueq, Uanis(F4A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(C62)=Sof(H13A)=Sof(C60)=Sof(C72)=
 Sof(H7AA)=Sof(H7AB)=Sof(C61)=Sof(H57C)=Sof(H57D)=Sof(C114)=Sof(C95)=Sof(H1AA)=
 Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(F24A)=Sof(F30)=
 Sof(F19)=Sof(F27A)=Sof(C61A)=Sof(F31A)=Sof(C64)=Sof(F20)=Sof(C58)=Sof(F18)=
 Sof(C91A)=Sof(C69A)=1-FVAR(1)
 Sof(F8)=Sof(F9)=Sof(F14)=Sof(F10)=Sof(F11)=Sof(C43)=Sof(C53)=Sof(H53A)=
 Sof(H53B)=Sof(H53C)=Sof(C51)=Sof(C42)=Sof(F13)=Sof(C45)=Sof(F12)=Sof(C47)=
 Sof(C44)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C50)=Sof(H50)=Sof(C52)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C49)=
 Sof(H49A)=Sof(H49B)=FVAR(1)
 Sof(F28A)=Sof(F29A)=Sof(F33A)=1-FVAR(2)
 Sof(F17)=Sof(F15)=Sof(F16)=FVAR(2)
 Sof(F32A)=Sof(C59)=Sof(F24)=Sof(C65)=Sof(F23A)=Sof(F26)=Sof(C66)=Sof(F19A)=
 Sof(F25A)=Sof(F21)=1-FVAR(3)
 Sof(F10A)=Sof(F9A)=Sof(F8A)=Sof(F13A)=Sof(F11A)=Sof(F12A)=Sof(C43A)=Sof(F14A)=
 Sof(C44A)=Sof(C45A)=FVAR(3)
 Sof(F30A)=Sof(F22)=1-FVAR(4)
 Sof(F3A)=Sof(F4A)=FVAR(4)
6.a Free rotating group:
 OW(HWA,HWB), OWA(HWAA,HWAB)
6.b Ternary CH refined with riding coordinates:
 C36(H36), C36A(H36A), C50A(H50A), C50(H50), C62(H13A)
6.c Secondary CH2 refined with riding coordinates:
 C21A(H21A,H21B), C22A(H22C,H22D), C34A(H34C,H34D), C22(H22A,H22B), C34(H34A,
 H34B), C35(H35A,H35B), C48A(H48C,H48D), C16(H16A,H16B), C35A(H35C,H35D),
 C49A(H49C,H49D), C48(H48A,H48B), C49(H49A,H49B), C72(H7AA,H7AB), C61(H57C,H57D)
6.d Me refined with riding coordinates:
 C95(H1AA,H1AB,H1AC)
6.e Aromatic/amide H refined with riding coordinates:
 N4A(H4A), C1A(H1A), C17A(H17A), C24A(H24A), C13A(H13B), C11A(H11A),
 C19A(H19A), C16A(H16C), C10A(H10A), C3(H3), C27(H27), C18(H18), C14A(H14A),
 N4(H4), C2A(H2A), C20(H20), C7(H7), C2(H2), C8(H8), C25(H25), C26(H26),
 C7A(H7A), C3A(H3A), C5(H5), C8A(H8A), C6A(H6A), C14(H14), C10(H10), C26A(H26A),
  C18A(H18A), C13(H13), C21(H21), C27A(H27A), C24(H24), C5A(H5A), C11(H11),
 C25A(H25A), C19(H19), C6(H6), C1(H1)
6.f Idealised Me refined as rotating group:
 C54A(H54D,H54E,H54F), C41A(H41D,H41E,H41F), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C53A(H53D,H53E,H53F), C53(H53A,H53B,H53C), C39(H39A,H39B,H39C),
 C55A(H55D,H55E,H55F), C39A(H39D,H39E,H39F), C55(H55A,H55B,H55C), C40A(H40D,
 H40E,H40F), C54(H54A,H54B,H54C), C65A(H65D,H65E,H65F), C1B(H1BA,H1BB,H1BC)
;
_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
Eu Eu 0.75254(2) 0.37009(2) 0.55009(2) 0.03221(11) Uani 1 1 d . . . . .
Eu2 Eu 0.75160(2) 0.14330(2) 1.04086(2) 0.02595(9) Uani 1 1 d . . . . .
F1 F 0.76721(13) 0.5271(2) 0.37924(18) 0.0432(9) Uani 1 1 d . . . . .
F2 F 0.83446(14) 0.5774(2) 0.42822(19) 0.0411(8) Uani 1 1 d . . . . .
O1A O 0.82179(16) 0.1921(2) 1.0197(2) 0.0354(9) Uani 1 1 d . . . . .
F2A F 0.82302(15) -0.0651(2) 0.9078(2) 0.0446(9) Uani 1 1 d . . . . .
O6A O 0.73043(17) 0.0628(2) 1.1083(2) 0.0373(10) Uani 1 1 d . . . . .
F3 F 0.80956(19) 0.4197(2) 0.3550(3) 0.0600(13) Uani 1 1 d . . . . .
O3A O 0.82635(15) 0.0877(2) 1.1061(2) 0.0339(9) Uani 1 1 d . . . . .
N3 N 0.72472(19) 0.3076(3) 0.4328(3) 0.0386(13) Uani 1 1 d . . . . .
F10A F 0.5613(9) 0.1949(10) 1.0832(17) 0.070(5) Uani 0.374(10) 1 d D U P A 1
F1A F 0.75449(13) -0.0168(2) 0.86860(18) 0.0425(9) Uani 1 1 d . . . . .
N2A N 0.76147(19) 0.2808(3) 1.0453(3) 0.0338(11) Uani 1 1 d . . . . .
F16A F 0.63714(19) 0.0582(4) 1.1577(3) 0.0785(18) Uani 1 1 d . . . . .
O4A O 0.68377(15) 0.1972(3) 1.0570(2) 0.0391(10) Uani 1 1 d . U . . .
O5A O 0.67996(15) 0.0905(2) 0.9648(2) 0.0359(10) Uani 1 1 d . . . . .
F4 F 0.88018(16) 0.4546(3) 0.4173(2) 0.0605(12) Uani 1 1 d . . . . .
OW O 0.7117(2) 0.5733(3) 0.4871(3) 0.0526(13) Uani 1 1 d G . . . .
HWA H 0.7131 0.5675 0.5293 0.079 Uiso 1 1 d G U . . .
HWB H 0.7211 0.5355 0.4751 0.079 Uiso 1 1 d DG U . . .
O2A O 0.77142(14) 0.0651(2) 0.9690(2) 0.0305(9) Uani 1 1 d . . . . .
O2 O 0.77685(15) 0.4474(3) 0.4812(2) 0.0380(10) Uani 1 1 d D . . . .
C23A C 0.7210(2) 0.2744(4) 0.9211(3) 0.0390(15) Uani 1 1 d . . . . .
F7 F 0.8567(3) 0.4615(3) 0.2768(3) 0.085(2) Uani 1 1 d . . . . .
N4A N 0.80661(19) 0.2990(3) 1.0378(3) 0.0357(11) Uani 1 1 d . . . . .
H4A H 0.8175 0.3401 1.0456 0.043 Uiso 1 1 calc R U . . .
O5 O 0.68323(15) 0.4226(3) 0.4719(2) 0.0383(10) Uani 1 1 d . U . . .
F6 F 0.8804(2) 0.5493(3) 0.3328(3) 0.0836(18) Uani 1 1 d . . . . .
F17A F 0.7019(2) 0.1084(3) 1.2081(3) 0.0664(14) Uani 1 1 d . . . . .
F8 F 0.6396(2) 0.2829(4) 0.6481(3) 0.0363(15) Uani 0.558(6) 1 d D U P B 1
O3 O 0.82354(16) 0.4269(3) 0.6209(2) 0.0394(10) Uani 1 1 d . . . . .
O7 O 0.6888(3) 0.5470(4) 0.6025(3) 0.0743(19) Uani 1 1 d . U . . .
F7A F 0.8301(3) 0.0465(3) 0.7440(3) 0.0837(19) Uani 1 1 d . . . . .
F17 F 0.6943(8) 0.5103(10) 0.7371(9) 0.071(5) Uani 0.587(15) 1 d D U P C 1
F3A F 0.7854(2) 0.0877(3) 0.8265(3) 0.0490(19) Uani 0.769(14) 1 d D . P D 1
C1A C 1.0864(2) 0.3231(4) 0.7434(3) 0.0406(15) Uani 1 1 d . . . . .
H1A H 1.1050 0.3310 0.7141 0.049 Uiso 1 1 calc R U . . .
F9A F 0.6233(6) 0.3216(8) 1.0422(10) 0.062(3) Uani 0.374(10) 1 d D U P A 1
O6 O 0.72838(19) 0.4503(3) 0.6150(2) 0.0451(11) Uani 1 1 d . U . . .
C21A C 0.7577(2) 0.3079(3) 1.1092(3) 0.0368(13) Uani 1 1 d . . . . .
H21A H 0.7235 0.3133 1.1049 0.044 Uiso 1 1 calc R U . . .
H21B H 0.7726 0.3527 1.1166 0.044 Uiso 1 1 calc R U . . .
C17A C 0.8152(3) 0.1842(4) 1.2809(3) 0.0384(14) Uani 1 1 d . . . . .
H17A H 0.8265 0.1548 1.3185 0.046 Uiso 1 1 calc R U . . .
O1 O 0.82367(16) 0.3214(3) 0.5318(2) 0.0384(10) Uani 1 1 d . . . . .
F5 F 0.8080(2) 0.5412(4) 0.2784(3) 0.0798(18) Uani 1 1 d . . . . .
F4A F 0.8599(3) 0.0669(5) 0.8824(3) 0.062(2) Uani 0.769(14) 1 d D U P D 1
O4 O 0.68322(17) 0.3182(3) 0.5651(2) 0.0425(11) Uani 1 1 d D U . . .
N1 N 0.7821(2) 0.3138(3) 0.6685(3) 0.0411(13) Uani 1 1 d . . . . .
C12 C 0.8695(2) 0.2386(4) 0.4971(3) 0.0391(15) Uani 1 1 d . . . . .
N3A N 0.72238(19) 0.2068(3) 0.9242(3) 0.0375(12) Uani 1 1 d . . . . .
C24A C 0.7146(3) 0.3083(4) 0.8615(4) 0.0490(18) Uani 1 1 d . . . . .
H24A H 0.7157 0.3556 0.8615 0.059 Uiso 1 1 calc R U . . .
C20A C 0.7812(2) 0.2649(3) 1.1706(3) 0.0317(12) Uani 1 1 d . . . . .
C56 C 0.7015(3) 0.4925(5) 0.6279(4) 0.0503(17) Uani 1 1 d . U . . .
F8A F 0.5540(6) 0.2776(9) 0.9988(9) 0.066(4) Uani 0.374(10) 1 d D U P A 1
F13A F 0.6046(9) 0.3495(12) 1.1587(14) 0.099(6) Uani 0.374(10) 1 d D U P A 1
C4A C 1.0320(2) 0.2993(4) 0.8301(3) 0.0367(13) Uani 1 1 d . . . . .
N1A N 0.78428(19) 0.1994(3) 1.1603(3) 0.0326(11) Uani 1 1 d . . . . .
F5A F 0.7869(3) -0.0363(3) 0.7583(3) 0.0824(18) Uani 1 1 d . . . . .
C13A C 0.8805(3) 0.3393(4) 0.9800(3) 0.0415(15) Uani 1 1 d . . . . .
H13B H 0.8632 0.3742 0.9926 0.050 Uiso 1 1 calc R U . . .
F15A F 0.6923(3) 0.0084(3) 1.2341(3) 0.0820(19) Uani 1 1 d . . . . .
C28A C 0.8077(2) 0.0295(3) 0.9698(3) 0.0344(13) Uani 1 1 d . . . . .
C11A C 0.8996(2) 0.2233(4) 0.9768(3) 0.0384(14) Uani 1 1 d . . . . .
H11A H 0.8951 0.1780 0.9869 0.046 Uiso 1 1 calc R U . . .
N2 N 0.7608(2) 0.2335(3) 0.5526(3) 0.0400(13) Uani 1 1 d . . . . .
C37A C 0.8489(2) 0.0211(4) 1.0230(3) 0.0373(14) Uani 1 1 d . . . . .
C19A C 0.7954(2) 0.2927(4) 1.2346(3) 0.0369(14) Uani 1 1 d . . . . .
H19A H 0.7936 0.3395 1.2402 0.044 Uiso 1 1 calc R U . . .
C36 C 0.8961(2) 0.5394(3) 0.5606(3) 0.0368(13) Uani 1 1 d . . . . .
H36 H 0.9074 0.5504 0.5211 0.044 Uiso 1 1 calc R U . . .
C16A C 0.8015(2) 0.1600(3) 1.2152(3) 0.0324(13) Uani 1 1 d . . . . .
H16C H 0.8043 0.1135 1.2084 0.039 Uiso 1 1 calc R U . . .
C15A C 0.8318(2) 0.2516(3) 1.0185(3) 0.0317(12) Uani 1 1 d . . . . .
C9A C 0.9409(3) 0.3043(4) 0.9305(3) 0.0438(16) Uani 1 1 d . . . . .
F6A F 0.8602(3) -0.0371(4) 0.8042(3) 0.101(2) Uani 1 1 d . . . . .
C10A C 0.9329(3) 0.2385(4) 0.9466(4) 0.0430(15) Uani 1 1 d . . . . .
H10A H 0.9513 0.2036 0.9360 0.052 Uiso 1 1 calc R U . . .
C22A C 0.7233(2) 0.3095(4) 0.9863(3) 0.0412(15) Uani 1 1 d . . . . .
H22C H 0.7298 0.3574 0.9820 0.049 Uiso 1 1 calc R U . . .
H22D H 0.6921 0.3055 0.9945 0.049 Uiso 1 1 calc R U . . .
C3 C 1.0250(3) 0.1449(5) 0.2987(4) 0.0523(17) Uani 1 1 d . . . . .
H3 H 1.0028 0.1124 0.3035 0.063 Uiso 1 1 calc R U . . .
F11A F 0.6349(8) 0.2342(10) 1.1470(11) 0.070(5) Uani 0.374(10) 1 d D U P A 1
C27 C 0.7191(2) 0.3409(4) 0.3746(3) 0.0424(16) Uani 1 1 d . . . . .
H27 H 0.7236 0.3878 0.3765 0.051 Uiso 1 1 calc R U . . .
O7A O 0.6917(3) -0.0333(3) 1.1068(3) 0.0692(19) Uani 1 1 d . . . . .
C33 C 0.8969(2) 0.4931(4) 0.6612(3) 0.0384(14) Uani 1 1 d . . . . .
C54A C 0.5649(3) 0.0289(6) 0.9798(4) 0.060(2) Uani 1 1 d . . . . .
H54D H 0.5658 -0.0178 0.9663 0.090 Uiso 1 1 calc R U . . .
H54E H 0.5391 0.0349 0.9998 0.090 Uiso 1 1 calc R U . . .
H54F H 0.5956 0.0407 1.0134 0.090 Uiso 1 1 calc R U . . .
C18 C 0.7993(3) 0.3516(4) 0.7248(3) 0.0420(16) Uani 1 1 d . . . . .
H18 H 0.7993 0.3986 0.7191 0.050 Uiso 1 1 calc R U . . .
C30A C 0.8189(3) 0.0369(4) 0.8512(4) 0.0531(19) Uani 1 1 d D . . . .
F9 F 0.5756(3) 0.3390(5) 0.5976(5) 0.044(2) Uani 0.558(6) 1 d D U P B 1
C14A C 0.9142(3) 0.3540(4) 0.9483(4) 0.0452(16) Uani 1 1 d . . . . .
H14A H 0.9191 0.3991 0.9383 0.054 Uiso 1 1 calc R U . . .
C29A C 0.8014(2) -0.0048(3) 0.9011(3) 0.0360(13) Uani 1 1 d . . . . .
N4 N 0.8046(2) 0.2142(3) 0.5423(3) 0.0400(13) Uani 1 1 d . . . . .
H4 H 0.8140 0.1723 0.5467 0.048 Uiso 1 1 calc R U . . .
C47A C 0.5985(3) 0.0738(5) 0.8878(3) 0.054(2) Uani 1 1 d . . . . .
C46A C 0.6368(2) 0.1056(4) 0.9476(3) 0.0401(15) Uani 1 1 d . . . . .
F12A F 0.5509(6) 0.3811(8) 1.0720(10) 0.086(4) Uani 0.374(10) 1 d D U P A 1
C12A C 0.8718(2) 0.2728(4) 0.9937(3) 0.0357(13) Uani 1 1 d . . . . .
OWA O 0.7079(2) -0.0607(3) 0.9864(3) 0.0549(14) Uani 1 1 d G . . . .
HWAA H 0.6996 -0.0495 1.0218 0.082 Uiso 1 1 d G U . . .
HWAB H 0.7028 -0.0250 0.9613 0.082 Uiso 1 1 d G U . . .
C2A C 1.0903(3) 0.2639(4) 0.7778(5) 0.0522(19) Uani 1 1 d . . . . .
H2A H 1.1115 0.2304 0.7722 0.063 Uiso 1 1 calc R U . . .
C20 C 0.8178(3) 0.2588(5) 0.7987(4) 0.0503(19) Uani 1 1 d . . . . .
H20 H 0.8301 0.2399 0.8428 0.060 Uiso 1 1 calc R U . . .
C41A C 0.9127(3) 0.0432(4) 1.2090(4) 0.0463(16) Uani 1 1 d . . . . .
H41D H 0.8892 0.0177 1.2235 0.069 Uiso 1 1 calc R U . . .
H41E H 0.9093 0.0908 1.2171 0.069 Uiso 1 1 calc R U . . .
H41F H 0.9450 0.0285 1.2349 0.069 Uiso 1 1 calc R U . . .
C7 C 1.0004(2) 0.2225(4) 0.3776(3) 0.0407(14) Uani 1 1 d . . . . .
H7 H 1.0038 0.2665 0.3953 0.049 Uiso 1 1 calc R U . . .
C2 C 1.0521(3) 0.1327(5) 0.2556(4) 0.057(2) Uani 1 1 d . . . . .
H2 H 1.0483 0.0917 0.2314 0.068 Uiso 1 1 calc R U . . .
C8 C 0.9695(3) 0.1841(4) 0.3941(4) 0.0466(16) Uani 1 1 d . . . . .
H8 H 0.9684 0.1387 0.3806 0.056 Uiso 1 1 calc R U . . .
C25 C 0.7033(3) 0.2411(5) 0.3090(4) 0.0522(19) Uani 1 1 d . . . . .
H25 H 0.6965 0.2183 0.2668 0.063 Uiso 1 1 calc R U . . .
C26 C 0.7072(3) 0.3099(4) 0.3120(3) 0.0461(17) Uani 1 1 d . . . . .
H26 H 0.7017 0.3354 0.2715 0.055 Uiso 1 1 calc R U . . .
F14 F 0.5412(3) 0.1386(5) 0.5547(6) 0.076(3) Uani 0.558(6) 1 d D U P B 1
C29 C 0.8128(2) 0.5166(3) 0.4193(3) 0.0345(13) Uani 1 1 d . . . . .
C40 C 0.9442(3) 0.4302(4) 0.5945(4) 0.0458(16) Uani 1 1 d . . . . .
H40A H 0.9602 0.4370 0.5600 0.069 Uiso 1 1 calc R U . . .
H40B H 0.9149 0.4042 0.5748 0.069 Uiso 1 1 calc R U . . .
H40C H 0.9656 0.4061 0.6333 0.069 Uiso 1 1 calc R U . . .
C57 C 0.6800(3) 0.4724(5) 0.6845(4) 0.0580(19) Uani 1 1 d D U . . .
C41 C 0.9120(3) 0.4547(4) 0.7277(3) 0.0479(17) Uani 1 1 d . . . . .
H41A H 0.8858 0.4545 0.7474 0.072 Uiso 1 1 calc R U . . .
H41B H 0.9401 0.4759 0.7595 0.072 Uiso 1 1 calc R U . . .
H41C H 0.9198 0.4087 0.7191 0.072 Uiso 1 1 calc R U . . .
C32A C 0.8547(2) 0.0516(3) 1.0883(3) 0.0350(13) Uani 1 1 d . . . . .
C31A C 0.8225(3) 0.0042(5) 0.7876(4) 0.055(2) Uani 1 1 d . . . . .
C36A C 0.8951(2) -0.0173(4) 1.0320(4) 0.0472(17) Uani 1 1 d . . . . .
H36A H 0.8926 -0.0541 0.9985 0.057 Uiso 1 1 calc R U . . .
C7A C 1.0017(2) 0.2828(4) 0.8729(4) 0.0432(15) Uani 1 1 d . . . . .
H7A H 1.0026 0.2379 0.8878 0.052 Uiso 1 1 calc R U . . .
C3A C 1.0630(3) 0.2527(4) 0.8210(4) 0.0490(17) Uani 1 1 d . . . . .
H3A H 1.0662 0.2115 0.8447 0.059 Uiso 1 1 calc R U . . .
C51A C 0.6134(2) 0.1539(5) 0.9763(4) 0.0522(18) Uani 1 1 d . U . . .
C30 C 0.8369(2) 0.4743(3) 0.3774(3) 0.0382(14) Uani 1 1 d . . . . .
C5 C 1.0629(2) 0.2510(4) 0.3258(4) 0.0427(15) Uani 1 1 d . . . . .
H5 H 1.0673 0.2919 0.3501 0.051 Uiso 1 1 calc R U . . .
F10 F 0.6200(3) 0.1961(4) 0.5413(5) 0.051(2) Uani 0.558(6) 1 d D U P B 1
C50A C 0.5604(3) 0.1482(6) 0.9350(5) 0.069(3) Uani 1 1 d . . . . .
H50A H 0.5377 0.1652 0.9582 0.082 Uiso 1 1 calc R U . . .
F11 F 0.5531(3) 0.2517(5) 0.4897(5) 0.060(2) Uani 0.558(6) 1 d D U P B 1
C32 C 0.8524(2) 0.4660(4) 0.6082(3) 0.0368(13) Uani 1 1 d . . . . .
C31 C 0.8444(3) 0.5057(4) 0.3136(4) 0.0487(17) Uani 1 1 d . . . . .
C53A C 0.5078(3) 0.0536(6) 0.8655(4) 0.068(3) Uani 1 1 d . . . . .
H53D H 0.5086 0.0063 0.8538 0.102 Uiso 1 1 calc R U . . .
H53E H 0.5021 0.0807 0.8243 0.102 Uiso 1 1 calc R U . . .
H53F H 0.4820 0.0611 0.8852 0.102 Uiso 1 1 calc R U . . .
C52A C 0.5561(2) 0.0735(5) 0.9177(4) 0.053(2) Uani 1 1 d . . . . .
F15 F 0.6972(5) 0.4093(5) 0.7125(6) 0.065(3) Uani 0.587(15) 1 d D U P C 1
C34A C 0.9384(2) 0.0715(5) 1.1023(4) 0.0504(18) Uani 1 1 d . . . . .
H34C H 0.9280 0.1184 1.0936 0.060 Uiso 1 1 calc R U . . .
H34D H 0.9718 0.0705 1.1329 0.060 Uiso 1 1 calc R U . . .
C22 C 0.7215(2) 0.2063(4) 0.4940(3) 0.0426(16) Uani 1 1 d . . . . .
H22A H 0.7268 0.1580 0.4892 0.051 Uiso 1 1 calc R U . . .
H22B H 0.6906 0.2116 0.5030 0.051 Uiso 1 1 calc R U . . .
C34 C 0.8847(2) 0.5677(3) 0.6676(3) 0.0410(14) Uani 1 1 d . . . . .
H34A H 0.8527 0.5723 0.6733 0.049 Uiso 1 1 calc R U . . .
H34B H 0.9087 0.5887 0.7069 0.049 Uiso 1 1 calc R U . . .
C35 C 0.8856(3) 0.6000(4) 0.5998(3) 0.0430(15) Uani 1 1 d . . . . .
H35A H 0.8545 0.6207 0.5752 0.052 Uiso 1 1 calc R U . . .
H35B H 0.9111 0.6340 0.6078 0.052 Uiso 1 1 calc R U . . .
C43 C 0.6104(5) 0.2891(8) 0.5779(8) 0.056(3) Uani 0.558(6) 1 d D U P B 1
C8A C 0.9737(3) 0.3235(4) 0.8925(4) 0.0464(16) Uani 1 1 d . . . . .
H8A H 0.9746 0.3693 0.8812 0.056 Uiso 1 1 calc R U . . .
C33A C 0.9045(2) 0.0317(4) 1.1341(4) 0.0413(15) Uani 1 1 d . . . . .
C6A C 1.0555(3) 0.3704(4) 0.7518(4) 0.0527(18) Uani 1 1 d . . . . .
H6A H 1.0526 0.4115 0.7281 0.063 Uiso 1 1 calc R U . . .
C53 C 0.5797(8) 0.3271(12) 0.3512(9) 0.080(6) Uani 0.558(6) 1 d D U P B 1
H53A H 0.5814 0.3397 0.3063 0.120 Uiso 0.558(6) 1 calc R U P B 1
H53B H 0.5571 0.2902 0.3463 0.120 Uiso 0.558(6) 1 calc R U P B 1
H53C H 0.6114 0.3130 0.3802 0.120 Uiso 0.558(6) 1 calc R U P B 1
C57A C 0.6840(3) 0.0496(4) 1.1823(4) 0.0437(15) Uani 1 1 d . . . . .
C23 C 0.7193(2) 0.2410(4) 0.4296(3) 0.0401(15) Uani 1 1 d . . . . .
C9 C 0.9367(2) 0.2042(4) 0.4312(4) 0.0422(15) Uani 1 1 d . . . . .
C51 C 0.6165(4) 0.3634(9) 0.4905(6) 0.045(3) Uani 0.558(6) 1 d D U P B 1
C38 C 0.9315(2) 0.4979(3) 0.6183(3) 0.0388(14) Uani 1 1 d . . . . .
C15 C 0.8311(2) 0.2619(4) 0.5257(3) 0.0367(14) Uani 1 1 d . . . . .
C38A C 0.9079(2) -0.0400(4) 1.1073(4) 0.0475(17) Uani 1 1 d . . . . .
C14 C 0.9288(2) 0.2713(4) 0.4441(3) 0.0433(16) Uani 1 1 d . . . . .
H14 H 0.9466 0.3053 0.4310 0.052 Uiso 1 1 calc R U . . .
C42A C 0.6382(3) 0.1950(5) 1.0282(5) 0.0582(18) Uani 1 1 d D U . . .
C10 C 0.9112(3) 0.1567(4) 0.4535(4) 0.0523(19) Uani 1 1 d . . . . .
H10 H 0.9167 0.1110 0.4464 0.063 Uiso 1 1 calc R U . . .
C56A C 0.7038(3) 0.0238(4) 1.1263(3) 0.0427(15) Uani 1 1 d . . . . .
C46 C 0.6393(2) 0.4143(5) 0.4602(3) 0.0467(16) Uani 1 1 d D U . . .
C37 C 0.8513(2) 0.4951(3) 0.5442(3) 0.0346(13) Uani 1 1 d . . . . .
C26A C 0.7060(3) 0.2049(5) 0.8034(4) 0.051(2) Uani 1 1 d . . . . .
H26A H 0.6995 0.1795 0.7627 0.062 Uiso 1 1 calc R U . . .
C18A C 0.8123(2) 0.2514(4) 1.2911(3) 0.0417(16) Uani 1 1 d . . . . .
H18A H 0.8216 0.2694 1.3358 0.050 Uiso 1 1 calc R U . . .
C39 C 0.9784(2) 0.5351(4) 0.6530(4) 0.0472(16) Uani 1 1 d . . . . .
H39A H 0.9712 0.5781 0.6702 0.071 Uiso 1 1 calc R U . . .
H39B H 0.9955 0.5426 0.6201 0.071 Uiso 1 1 calc R U . . .
H39C H 0.9983 0.5084 0.6910 0.071 Uiso 1 1 calc R U . . .
C13 C 0.8945(2) 0.2886(4) 0.4765(3) 0.0418(15) Uani 1 1 d . . . . .
H13 H 0.8887 0.3341 0.4839 0.050 Uiso 1 1 calc R U . . .
C17 C 0.7825(3) 0.2477(4) 0.6777(3) 0.0412(15) Uani 1 1 d . . . . .
C43A C 0.6070(7) 0.2577(9) 1.0389(11) 0.054(3) Uani 0.374(10) 1 d D U P A 1
C21 C 0.8005(3) 0.2184(4) 0.7419(4) 0.0462(17) Uani 1 1 d . . . . .
H21 H 0.8010 0.1713 0.7466 0.055 Uiso 1 1 calc R U . . .
C55A C 0.6126(3) 0.0107(7) 0.8607(5) 0.081(4) Uani 1 1 d . . . . .
H55D H 0.6414 0.0184 0.8478 0.121 Uiso 1 1 calc R U . . .
H55E H 0.5865 -0.0039 0.8207 0.121 Uiso 1 1 calc R U . . .
H55F H 0.6189 -0.0239 0.8958 0.121 Uiso 1 1 calc R U . . .
C27A C 0.7149(2) 0.1730(4) 0.8654(3) 0.0403(15) Uani 1 1 d . . . . .
H27A H 0.7159 0.1257 0.8667 0.048 Uiso 1 1 calc R U . . .
C4 C 1.0302(2) 0.2052(4) 0.3350(3) 0.0384(14) Uani 1 1 d . . . . .
C39A C 0.8724(3) -0.0874(4) 1.1205(4) 0.056(2) Uani 1 1 d . . . . .
H39D H 0.8807 -0.0958 1.1695 0.083 Uiso 1 1 calc R U . . .
H39E H 0.8729 -0.1295 1.0967 0.083 Uiso 1 1 calc R U . . .
H39F H 0.8403 -0.0678 1.1039 0.083 Uiso 1 1 calc R U . . .
C48A C 0.5842(3) 0.1310(7) 0.8354(4) 0.086(4) Uani 1 1 d . . . . .
H48C H 0.5637 0.1143 0.7908 0.103 Uiso 1 1 calc R U . . .
H48D H 0.6128 0.1524 0.8293 0.103 Uiso 1 1 calc R U . . .
F14A F 0.5369(7) 0.2978(11) 1.1261(12) 0.087(4) Uani 0.374(10) 1 d D U P A 1
C42 C 0.6408(5) 0.3221(8) 0.5408(7) 0.044(3) Uani 0.558(6) 1 d D U P B 1
F13 F 0.5218(4) 0.2287(6) 0.5996(7) 0.083(3) Uani 0.558(6) 1 d D U P B 1
C24 C 0.7096(3) 0.2066(5) 0.3687(4) 0.0488(18) Uani 1 1 d . . . . .
H24 H 0.7073 0.1594 0.3681 0.059 Uiso 1 1 calc R U . . .
C5A C 1.0283(3) 0.3592(4) 0.7949(5) 0.055(2) Uani 1 1 d . . . . .
H5A H 1.0070 0.3927 0.8003 0.066 Uiso 1 1 calc R U . . .
C28 C 0.8136(2) 0.4843(3) 0.4865(3) 0.0339(13) Uani 1 1 d . . . . .
C11 C 0.8781(3) 0.1726(5) 0.4857(4) 0.0542(19) Uani 1 1 d . . . . .
H11 H 0.8612 0.1382 0.4999 0.065 Uiso 1 1 calc R U . . .
C45 C 0.5579(5) 0.1899(8) 0.5912(9) 0.057(3) Uani 0.558(6) 1 d D U P B 1
C25A C 0.7064(3) 0.2733(5) 0.8008(4) 0.060(2) Uani 1 1 d . . . . .
H25A H 0.7014 0.2960 0.7588 0.072 Uiso 1 1 calc R U . . .
C16 C 0.7578(3) 0.2049(4) 0.6171(3) 0.0454(17) Uani 1 1 d . . . . .
H16A H 0.7726 0.1601 0.6237 0.054 Uiso 1 1 calc R U . . .
H16B H 0.7238 0.1998 0.6141 0.054 Uiso 1 1 calc R U . . .
C35A C 0.9341(2) 0.0351(5) 1.0350(4) 0.0539(19) Uani 1 1 d . . . . .
H35C H 0.9646 0.0137 1.0362 0.065 Uiso 1 1 calc R U . . .
H35D H 0.9240 0.0659 0.9957 0.065 Uiso 1 1 calc R U . . .
F12 F 0.5847(5) 0.1743(6) 0.6478(8) 0.082(3) Uani 0.558(6) 1 d D U P B 1
C44A C 0.5893(7) 0.2512(9) 1.1010(11) 0.060(3) Uani 0.374(10) 1 d D U P A 1
C47 C 0.5999(5) 0.4448(9) 0.4031(7) 0.049(3) Uani 0.558(6) 1 d D U P B 1
C44 C 0.5847(5) 0.2349(7) 0.5479(9) 0.042(3) Uani 0.558(6) 1 d D U P B 1
C55 C 0.6152(12) 0.4755(17) 0.3466(13) 0.057(6) Uani 0.558(6) 1 d D U P B 1
H55A H 0.6391 0.5103 0.3655 0.085 Uiso 0.558(6) 1 calc R U P B 1
H55B H 0.5874 0.4952 0.3127 0.085 Uiso 0.558(6) 1 calc R U P B 1
H55C H 0.6292 0.4411 0.3251 0.085 Uiso 0.558(6) 1 calc R U P B 1
C50 C 0.5638(5) 0.3670(11) 0.4543(7) 0.057(3) Uani 0.558(6) 1 d D U P B 1
H50 H 0.5440 0.3277 0.4588 0.068 Uiso 0.558(6) 1 calc R U P B 1
C19 C 0.8168(3) 0.3270(4) 0.7898(3) 0.0453(17) Uani 1 1 d . . . . .
H19 H 0.8279 0.3562 0.8276 0.054 Uiso 1 1 calc R U . . .
C6 C 1.0890(3) 0.2388(4) 0.2827(4) 0.0495(17) Uani 1 1 d . . . . .
H6 H 1.1107 0.2716 0.2768 0.059 Uiso 1 1 calc R U . . .
C40A C 0.9576(3) -0.0716(5) 1.1351(5) 0.065(2) Uani 1 1 d . . . . .
H40D H 0.9820 -0.0383 1.1353 0.098 Uiso 1 1 calc R U . . .
H40E H 0.9601 -0.1092 1.1061 0.098 Uiso 1 1 calc R U . . .
H40F H 0.9626 -0.0875 1.1816 0.098 Uiso 1 1 calc R U . . .
F16 F 0.6345(4) 0.4596(8) 0.6627(6) 0.076(3) Uani 0.587(15) 1 d D U P C 1
C45A C 0.5705(6) 0.3254(8) 1.1051(11) 0.071(3) Uani 0.374(10) 1 d D U P A 1
C1 C 1.0841(3) 0.1788(5) 0.2477(4) 0.0502(18) Uani 1 1 d . . . . .
H1 H 1.1028 0.1700 0.2186 0.060 Uiso 1 1 calc R U . . .
C52 C 0.5631(5) 0.3861(12) 0.3832(7) 0.056(3) Uani 0.558(6) 1 d D U P B 1
C49A C 0.5562(4) 0.1810(7) 0.8664(7) 0.100(4) Uani 1 1 d . . . . .
H49C H 0.5712 0.2257 0.8726 0.120 Uiso 1 1 calc R U . . .
H49D H 0.5224 0.1850 0.8376 0.120 Uiso 1 1 calc R U . . .
C48 C 0.5778(5) 0.4884(9) 0.4447(8) 0.054(3) Uani 0.558(6) 1 d D U P B 1
H48A H 0.5546 0.5203 0.4157 0.065 Uiso 0.558(6) 1 calc R U P B 1
H48B H 0.6025 0.5132 0.4802 0.065 Uiso 0.558(6) 1 calc R U P B 1
C54 C 0.5152(6) 0.4064(14) 0.3335(10) 0.085(5) Uani 0.558(6) 1 d D U P B 1
H54A H 0.5198 0.4229 0.2915 0.127 Uiso 0.558(6) 1 calc R U P B 1
H54B H 0.5010 0.4416 0.3538 0.127 Uiso 0.558(6) 1 calc R U P B 1
H54C H 0.4938 0.3677 0.3232 0.127 Uiso 0.558(6) 1 calc R U P B 1
C49 C 0.5514(5) 0.4327(10) 0.4779(8) 0.053(3) Uani 0.558(6) 1 d D U P B 1
H49A H 0.5630 0.4353 0.5282 0.064 Uiso 0.558(6) 1 calc R U P B 1
H49B H 0.5163 0.4395 0.4621 0.064 Uiso 0.558(6) 1 calc R U P B 1
C65A C 0.5636(6) 0.3518(11) 0.3609(11) 0.046(4) Uani 0.442(6) 1 d D U P B 2
H65D H 0.5945 0.3319 0.3858 0.068 Uiso 0.442(6) 1 calc R U P B 2
H65E H 0.5621 0.3596 0.3136 0.068 Uiso 0.442(6) 1 calc R U P B 2
H65F H 0.5378 0.3215 0.3622 0.068 Uiso 0.442(6) 1 calc R U P B 2
C62 C 0.5620(5) 0.4059(10) 0.4679(7) 0.033(2) Uani 0.442(6) 1 d D U P B 2
H13A H 0.5377 0.3748 0.4756 0.040 Uiso 0.442(6) 1 calc R U P B 2
C60 C 0.5579(5) 0.4175(12) 0.3939(8) 0.045(3) Uani 0.442(6) 1 d D U P B 2
C72 C 0.5891(5) 0.5190(8) 0.4507(7) 0.035(3) Uani 0.442(6) 1 d D U P B 2
H7AA H 0.5694 0.5534 0.4202 0.042 Uiso 0.442(6) 1 calc R U P B 2
H7AB H 0.6175 0.5404 0.4830 0.042 Uiso 0.442(6) 1 calc R U P B 2
C61 C 0.5585(5) 0.4784(8) 0.4900(7) 0.033(3) Uani 0.442(6) 1 d D U P B 2
H57C H 0.5725 0.4834 0.5399 0.039 Uiso 0.442(6) 1 calc R U P B 2
H57D H 0.5249 0.4938 0.4759 0.039 Uiso 0.442(6) 1 calc R U P B 2
C114 C 0.6034(6) 0.4634(9) 0.4104(9) 0.045(3) Uani 0.442(6) 1 d D U P B 2
C95 C 0.6209(14) 0.486(2) 0.3528(15) 0.051(7) Uani 0.442(6) 1 d D U P B 2
H1AA H 0.6291 0.4467 0.3303 0.076 Uiso 0.442(6) 1 calc R U P B 2
H1AB H 0.5958 0.5113 0.3198 0.076 Uiso 0.442(6) 1 calc R U P B 2
H1AC H 0.6493 0.5139 0.3708 0.076 Uiso 0.442(6) 1 calc R U P B 2
C1B C 0.5107(5) 0.4473(11) 0.3502(9) 0.045(4) Uani 0.442(6) 1 d D U P B 2
H1BA H 0.5131 0.4594 0.3056 0.068 Uiso 0.442(6) 1 calc R U P B 2
H1BB H 0.5035 0.4872 0.3726 0.068 Uiso 0.442(6) 1 calc R U P B 2
H1BC H 0.4851 0.4145 0.3445 0.068 Uiso 0.442(6) 1 calc R U P B 2
F24A F 0.6203(5) 0.3136(7) 0.6665(6) 0.067(3) Uani 0.442(6) 1 d D U P B 2
F30 F 0.5548(5) 0.3226(8) 0.5867(7) 0.059(3) Uani 0.442(6) 1 d D U P B 2
F19 F 0.5379(5) 0.1858(9) 0.6081(8) 0.085(4) Uani 0.442(6) 1 d D U P B 2
F27A F 0.6455(4) 0.2094(6) 0.6033(7) 0.062(3) Uani 0.442(6) 1 d D U P B 2
C61A C 0.6091(6) 0.3041(8) 0.5904(8) 0.039(3) Uani 0.442(6) 1 d D U P B 2
F31A F 0.5435(5) 0.2532(7) 0.6889(9) 0.092(4) Uani 0.442(6) 1 d D U P B 2
C64 C 0.5693(7) 0.2243(11) 0.6478(10) 0.071(4) Uani 0.442(6) 1 d D U P B 2
F20 F 0.6004(4) 0.1879(7) 0.6910(9) 0.072(4) Uani 0.442(6) 1 d D U P B 2
C58 C 0.5965(7) 0.2358(10) 0.5826(13) 0.076(4) Uani 0.442(6) 1 d D U P B 2
F18 F 0.5819(6) 0.2241(7) 0.5160(8) 0.063(3) Uani 0.442(6) 1 d D U P B 2
C91A C 0.6370(5) 0.3399(9) 0.5510(8) 0.036(3) Uani 0.442(6) 1 d D U P B 2
C69A C 0.6134(5) 0.3857(9) 0.5018(7) 0.037(3) Uani 0.442(6) 1 d D U P B 2
F28A F 0.7047(12) 0.4957(17) 0.7434(12) 0.076(7) Uani 0.413(15) 1 d D U P C 2
F29A F 0.6663(7) 0.4152(7) 0.6838(7) 0.065(4) Uani 0.413(15) 1 d D U P C 2
F33A F 0.6387(5) 0.5122(9) 0.6744(8) 0.077(4) Uani 0.413(15) 1 d D U P C 2
F32A F 0.6414(3) 0.3085(4) 1.0736(6) 0.060(2) Uani 0.626(10) 1 d D U P A 2
C59 C 0.6148(4) 0.2541(6) 1.0573(7) 0.056(2) Uani 0.626(10) 1 d D U P A 2
F24 F 0.5750(3) 0.2787(5) 0.9969(6) 0.067(2) Uani 0.626(10) 1 d D U P A 2
C65 C 0.5924(4) 0.2294(6) 1.1094(7) 0.056(2) Uani 0.626(10) 1 d D U P A 2
F23A F 0.6315(5) 0.2088(7) 1.1567(7) 0.077(4) Uani 0.626(10) 1 d D U P A 2
F26 F 0.5681(5) 0.1758(5) 1.0880(9) 0.055(2) Uani 0.626(10) 1 d D U P A 2
C66 C 0.5657(5) 0.2858(7) 1.1351(8) 0.071(3) Uani 0.626(10) 1 d D U P A 2
F19A F 0.5951(6) 0.3319(8) 1.1646(9) 0.100(4) Uani 0.626(10) 1 d D U P A 2
F25A F 0.5275(4) 0.3047(9) 1.0867(8) 0.113(4) Uani 0.626(10) 1 d D U P A 2
F21 F 0.5516(4) 0.2604(6) 1.1831(6) 0.100(3) Uani 0.626(10) 1 d D U P A 2
F30A F 0.8307(9) 0.1008(8) 0.8738(11) 0.054(7) Uani 0.231(14) 1 d D . P D 2
F22 F 0.8713(8) 0.0253(18) 0.8870(15) 0.090(9) Uani 0.231(14) 1 d D U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu N3 2.625(5) . ?
Eu O2 2.364(5) . ?
Eu O5 2.414(5) . ?
Eu O3 2.430(4) . ?
Eu O6 2.346(5) . ?
Eu O1 2.446(5) . ?
Eu O4 2.398(4) . ?
Eu N1 2.589(6) . ?
Eu N2 2.751(7) . ?
Eu2 O1A 2.448(4) . ?
Eu2 O6A 2.344(4) . ?
Eu2 O3A 2.461(4) . ?
Eu2 N2A 2.772(6) . ?
Eu2 O4A 2.386(4) . ?
Eu2 O5A 2.444(4) . ?
Eu2 O2A 2.358(4) . ?
Eu2 N3A 2.626(6) . ?
Eu2 N1A 2.609(5) . ?
F1 C29 1.355(7) . ?
F2 C29 1.363(8) . ?
O1A C15A 1.232(8) . ?
F2A C29A 1.353(8) . ?
O6A C56A 1.245(9) . ?
F3 C30 1.353(8) . ?
O3A C32A 1.246(8) . ?
N3 C27 1.343(9) . ?
N3 C23 1.344(10) . ?
F10A C44A 1.38(2) . ?
F1A C29A 1.356(8) . ?
N2A N4A 1.434(7) . ?
N2A C21A 1.466(8) . ?
N2A C22A 1.492(8) . ?
F16A C57A 1.325(9) . ?
O4A C42A 1.287(9) . ?
O5A C46A 1.246(8) . ?
F4 C30 1.342(8) . ?
OW HWA 0.8700 . ?
OW HWB 0.8699 . ?
O2A C28A 1.280(8) . ?
O2 C28 1.288(8) . ?
C23A N3A 1.356(10) . ?
C23A C24A 1.371(10) . ?
C23A C22A 1.504(10) . ?
F7 C31 1.292(9) . ?
N4A H4A 0.8800 . ?
N4A C15A 1.342(8) . ?
O5 C46 1.252(8) . ?
F6 C31 1.337(10) . ?
F17A C57A 1.334(9) . ?
F8 C43 1.443(16) . ?
O3 C32 1.245(8) . ?
O7 C56 1.219(11) . ?
F7A C31A 1.308(10) . ?
F17 C57 1.286(15) . ?
F3A C30A 1.399(10) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.371(11) . ?
C1A C6A 1.364(11) . ?
F9A C43A 1.364(19) . ?
O6 C56 1.244(10) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C20A 1.513(9) . ?
C17A H17A 0.9500 . ?
C17A C16A 1.380(9) . ?
C17A C18A 1.371(11) . ?
O1 C15 1.228(9) . ?
F5 C31 1.302(10) . ?
F4A C30A 1.323(10) . ?
O4 C42 1.194(14) . ?
O4 C91A 1.370(15) . ?
N1 C18 1.349(9) . ?
N1 C17 1.340(10) . ?
C12 C15 1.508(9) . ?
C12 C13 1.388(10) . ?
C12 C11 1.383(12) . ?
N3A C27A 1.349(9) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.393(13) . ?
C20A N1A 1.340(9) . ?
C20A C19A 1.376(9) . ?
C56 C57 1.550(10) . ?
F8A C43A 1.57(2) . ?
F13A C45A 1.332(13) . ?
C4A C7A 1.479(9) . ?
C4A C3A 1.361(11) . ?
C4A C5A 1.391(11) . ?
N1A C16A 1.346(8) . ?
F5A C31A 1.316(11) . ?
C13A H13B 0.9500 . ?
C13A C14A 1.383(10) . ?
C13A C12A 1.404(10) . ?
F15A C57A 1.314(9) . ?
C28A C37A 1.371(9) . ?
C28A C29A 1.538(8) . ?
C11A H11A 0.9500 . ?
C11A C10A 1.353(10) . ?
C11A C12A 1.401(10) . ?
N2 N4 1.425(8) . ?
N2 C22 1.493(8) . ?
N2 C16 1.481(8) . ?
C37A C32A 1.445(8) . ?
C37A C36A 1.523(9) . ?
C19A H19A 0.9500 . ?
C19A C18A 1.390(10) . ?
C36 H36 1.0000 . ?
C36 C35 1.546(10) . ?
C36 C38 1.559(9) . ?
C36 C37 1.538(8) . ?
C16A H16C 0.9500 . ?
C15A C12A 1.486(8) . ?
C9A C10A 1.401(11) . ?
C9A C14A 1.390(11) . ?
C9A C8A 1.473(10) . ?
F6A C31A 1.341(11) . ?
C10A H10A 0.9500 . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C3 H3 0.9500 . ?
C3 C2 1.393(11) . ?
C3 C4 1.407(11) . ?
F11A C44A 1.42(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.379(9) . ?
O7A C56A 1.230(10) . ?
C33 C41 1.517(9) . ?
C33 C32 1.523(8) . ?
C33 C34 1.554(10) . ?
C33 C38 1.549(9) . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C54A C52A 1.521(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(10) . ?
C30A C29A 1.538(10) . ?
C30A C31A 1.503(10) . ?
C30A F30A 1.372(18) . ?
C30A F22 1.51(2) . ?
F9 C43 1.575(18) . ?
C14A H14A 0.9500 . ?
N4 H4 0.8800 . ?
N4 C15 1.346(9) . ?
C47A C46A 1.528(9) . ?
C47A C52A 1.559(9) . ?
C47A C55A 1.495(14) . ?
C47A C48A 1.544(15) . ?
C46A C51A 1.422(11) . ?
F12A C45A 1.343(12) . ?
OWA HWAA 0.8697 . ?
OWA HWAB 0.8700 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.394(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(12) . ?
C20 C19 1.381(12) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C41A C33A 1.508(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.315(10) . ?
C7 C4 1.467(9) . ?
C2 H2 0.9500 . ?
C2 C1 1.368(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.468(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(13) . ?
C25 C24 1.377(12) . ?
C26 H26 0.9500 . ?
F14 C45 1.281(18) . ?
C29 C30 1.538(9) . ?
C29 C28 1.528(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C38 1.531(10) . ?
C57 F15 1.419(14) . ?
C57 F16 1.299(13) . ?
C57 F28A 1.296(19) . ?
C57 F29A 1.216(14) . ?
C57 F33A 1.415(15) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C32A C33A 1.527(9) . ?
C36A H36A 1.0000 . ?
C36A C38A 1.552(11) . ?
C36A C35A 1.544(12) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.312(11) . ?
C3A H3A 0.9500 . ?
C51A C50A 1.531(9) . ?
C51A C42A 1.370(11) . ?
C30 C31 1.537(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.387(10) . ?
C5 C6 1.371(10) . ?
F10 C44 1.338(16) . ?
C50A H50A 1.0000 . ?
C50A C52A 1.537(14) . ?
C50A C49A 1.535(17) . ?
F11 C44 1.32(2) . ?
C32 C37 1.438(9) . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C53A C52A 1.545(9) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C33A 1.576(11) . ?
C34A C35A 1.541(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.488(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.553(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C43 C42 1.505(15) . ?
C43 C44 1.36(2) . ?
C8A H8A 0.9500 . ?
C33A C38A 1.558(10) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.392(11) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C52 1.51(3) . ?
C57A C56A 1.542(10) . ?
C23 C24 1.387(9) . ?
C9 C14 1.405(12) . ?
C9 C10 1.380(10) . ?
C51 C46 1.465(15) . ?
C51 C42 1.348(17) . ?
C51 C50 1.501(15) . ?
C38 C39 1.537(8) . ?
C38A C39A 1.501(12) . ?
C38A C40A 1.534(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.420(9) . ?
C42A C43A 1.614(18) . ?
C42A C59 1.584(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(11) . ?
C46 C47 1.503(15) . ?
C46 C114 1.572(18) . ?
C46 C69A 1.435(15) . ?
C37 C28 1.370(8) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.384(10) . ?
C26A C25A 1.374(14) . ?
C18A H18A 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C13 H13 0.9500 . ?
C17 C21 1.396(10) . ?
C17 C16 1.505(10) . ?
C43A C44A 1.536(12) . ?
C21 H21 0.9500 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C27A H27A 0.9500 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C49A 1.558(19) . ?
F14A C45A 1.320(13) . ?
F13 C45 1.371(16) . ?
C24 H24 0.9500 . ?
C5A H5A 0.9500 . ?
C11 H11 0.9500 . ?
C45 F12 1.232(19) . ?
C45 C44 1.64(2) . ?
C25A H25A 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C44A C45A 1.599(12) . ?
C47 C55 1.510(16) . ?
C47 C52 1.57(2) . ?
C47 C48 1.511(19) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C52 1.515(17) . ?
C50 C49 1.49(2) . ?
C19 H19 0.9500 . ?
C6 H6 0.9500 . ?
C6 C1 1.388(12) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C1 H1 0.9500 . ?
C52 C54 1.518(19) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.63(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C65A C60 1.52(2) . ?
C62 H13A 1.0000 . ?
C62 C60 1.517(18) . ?
C62 C61 1.54(2) . ?
C62 C69A 1.512(17) . ?
C60 C114 1.57(2) . ?
C60 C1B 1.524(18) . ?
C72 H7AA 0.9900 . ?
C72 H7AB 0.9900 . ?
C72 C61 1.611(17) . ?
C72 C114 1.53(2) . ?
C61 H57C 0.9900 . ?
C61 H57D 0.9900 . ?
C114 C95 1.509(18) . ?
C95 H1AA 0.9800 . ?
C95 H1AB 0.9800 . ?
C95 H1AC 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
F24A C61A 1.518(17) . ?
F30 C61A 1.622(17) . ?
F19 C64 1.28(2) . ?
F27A C58 1.47(2) . ?
C61A C58 1.42(2) . ?
C61A C91A 1.509(17) . ?
F31A C64 1.43(2) . ?
C64 F20 1.29(2) . ?
C64 C58 1.79(2) . ?
C58 F18 1.33(2) . ?
C91A C69A 1.386(18) . ?
F32A C59 1.325(14) . ?
C59 F24 1.504(15) . ?
C59 C65 1.513(11) . ?
C65 F23A 1.322(15) . ?
C65 F26 1.291(14) . ?
C65 C66 1.564(11) . ?
C66 F19A 1.283(16) . ?
C66 F25A 1.308(19) . ?
C66 F21 1.296(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Eu N2 62.72(18) . . ?
O2 Eu N3 79.73(17) . . ?
O2 Eu O5 70.26(15) . . ?
O2 Eu O3 71.93(15) . . ?
O2 Eu O1 74.50(17) . . ?
O2 Eu O4 142.57(17) . . ?
O2 Eu N1 141.36(16) . . ?
O2 Eu N2 128.56(16) . . ?
O5 Eu N3 68.59(18) . . ?
O5 Eu O3 125.97(19) . . ?
O5 Eu O1 131.03(15) . . ?
O5 Eu N1 142.01(16) . . ?
O5 Eu N2 119.90(17) . . ?
O3 Eu N3 137.95(15) . . ?
O3 Eu O1 70.31(16) . . ?
O3 Eu N1 70.28(17) . . ?
O3 Eu N2 113.70(17) . . ?
O6 Eu N3 142.63(18) . . ?
O6 Eu O2 95.67(19) . . ?
O6 Eu O5 74.93(17) . . ?
O6 Eu O3 71.97(17) . . ?
O6 Eu O1 142.24(17) . . ?
O6 Eu O4 78.45(18) . . ?
O6 Eu N1 80.2(2) . . ?
O6 Eu N2 135.55(17) . . ?
O1 Eu N3 72.61(16) . . ?
O1 Eu N1 85.49(18) . . ?
O1 Eu N2 61.99(16) . . ?
O4 Eu N3 83.15(16) . . ?
O4 Eu O5 72.55(17) . . ?
O4 Eu O3 137.11(15) . . ?
O4 Eu O1 130.75(19) . . ?
O4 Eu N1 74.68(18) . . ?
O4 Eu N2 68.84(17) . . ?
N1 Eu N3 125.6(2) . . ?
N1 Eu N2 63.00(18) . . ?
O1A Eu2 O3A 67.58(15) . . ?
O1A Eu2 N2A 61.46(15) . . ?
O1A Eu2 N3A 72.15(16) . . ?
O1A Eu2 N1A 85.13(15) . . ?
O6A Eu2 O1A 141.21(16) . . ?
O6A Eu2 O3A 73.74(16) . . ?
O6A Eu2 N2A 135.32(16) . . ?
O6A Eu2 O4A 80.69(17) . . ?
O6A Eu2 O5A 75.35(16) . . ?
O6A Eu2 O2A 94.68(17) . . ?
O6A Eu2 N3A 144.15(17) . . ?
O6A Eu2 N1A 79.71(16) . . ?
O3A Eu2 N2A 111.50(16) . . ?
O3A Eu2 N3A 134.75(15) . . ?
O3A Eu2 N1A 71.00(15) . . ?
O4A Eu2 O1A 129.43(17) . . ?
O4A Eu2 O3A 140.67(15) . . ?
O4A Eu2 N2A 68.17(16) . . ?
O4A Eu2 O5A 72.20(16) . . ?
O4A Eu2 N3A 82.01(17) . . ?
O4A Eu2 N1A 75.44(16) . . ?
O5A Eu2 O1A 131.75(14) . . ?
O5A Eu2 O3A 126.93(16) . . ?
O5A Eu2 N2A 120.87(16) . . ?
O5A Eu2 N3A 69.52(17) . . ?
O5A Eu2 N1A 141.68(15) . . ?
O2A Eu2 O1A 76.32(15) . . ?
O2A Eu2 O3A 71.86(14) . . ?
O2A Eu2 N2A 129.71(15) . . ?
O2A Eu2 O4A 140.69(15) . . ?
O2A Eu2 O5A 68.90(14) . . ?
O2A Eu2 N3A 79.48(17) . . ?
O2A Eu2 N1A 142.52(15) . . ?
N3A Eu2 N2A 63.14(18) . . ?
N1A Eu2 N2A 62.35(16) . . ?
N1A Eu2 N3A 125.4(2) . . ?
C15A O1A Eu2 127.8(4) . . ?
C56A O6A Eu2 157.2(5) . . ?
C32A O3A Eu2 132.1(4) . . ?
C27 N3 Eu 120.5(5) . . ?
C27 N3 C23 118.1(6) . . ?
C23 N3 Eu 121.2(4) . . ?
N4A N2A Eu2 110.0(4) . . ?
N4A N2A C21A 109.7(5) . . ?
N4A N2A C22A 107.4(5) . . ?
C21A N2A Eu2 111.3(4) . . ?
C21A N2A C22A 110.2(5) . . ?
C22A N2A Eu2 108.2(4) . . ?
C42A O4A Eu2 135.7(5) . . ?
C46A O5A Eu2 132.7(5) . . ?
HWA OW HWB 104.5 . . ?
C28A O2A Eu2 137.1(4) . . ?
C28 O2 Eu 137.1(4) . . ?
N3A C23A C24A 122.1(7) . . ?
N3A C23A C22A 115.8(6) . . ?
C24A C23A C22A 122.0(7) . . ?
N2A N4A H4A 121.0 . . ?
C15A N4A N2A 118.0(5) . . ?
C15A N4A H4A 121.0 . . ?
C46 O5 Eu 132.7(5) . . ?
C32 O3 Eu 133.2(4) . . ?
C2A C1A H1A 120.4 . . ?
C6A C1A H1A 120.4 . . ?
C6A C1A C2A 119.2(7) . . ?
C56 O6 Eu 156.6(5) . . ?
N2A C21A H21A 108.8 . . ?
N2A C21A H21B 108.8 . . ?
N2A C21A C20A 113.7(5) . . ?
H21A C21A H21B 107.7 . . ?
C20A C21A H21A 108.8 . . ?
C20A C21A H21B 108.8 . . ?
C16A C17A H17A 120.5 . . ?
C18A C17A H17A 120.5 . . ?
C18A C17A C16A 119.0(6) . . ?
C15 O1 Eu 126.4(4) . . ?
C42 O4 Eu 137.6(7) . . ?
C91A O4 Eu 131.6(7) . . ?
C18 N1 Eu 119.7(5) . . ?
C17 N1 Eu 123.5(4) . . ?
C17 N1 C18 116.7(6) . . ?
C13 C12 C15 115.7(7) . . ?
C11 C12 C15 124.3(6) . . ?
C11 C12 C13 119.8(6) . . ?
C23A N3A Eu2 121.6(4) . . ?
C27A N3A Eu2 119.9(5) . . ?
C27A N3A C23A 117.8(6) . . ?
C23A C24A H24A 120.1 . . ?
C23A C24A C25A 119.9(8) . . ?
C25A C24A H24A 120.1 . . ?
N1A C20A C21A 117.5(6) . . ?
N1A C20A C19A 122.4(6) . . ?
C19A C20A C21A 120.0(6) . . ?
O7 C56 O6 130.4(7) . . ?
O7 C56 C57 114.5(8) . . ?
O6 C56 C57 115.1(8) . . ?
C3A C4A C7A 119.1(7) . . ?
C3A C4A C5A 117.9(6) . . ?
C5A C4A C7A 122.8(7) . . ?
C20A N1A Eu2 123.4(4) . . ?
C20A N1A C16A 117.9(5) . . ?
C16A N1A Eu2 118.4(4) . . ?
C14A C13A H13B 119.9 . . ?
C14A C13A C12A 120.2(7) . . ?
C12A C13A H13B 119.9 . . ?
O2A C28A C37A 127.3(6) . . ?
O2A C28A C29A 112.3(5) . . ?
C37A C28A C29A 120.4(6) . . ?
C10A C11A H11A 119.3 . . ?
C10A C11A C12A 121.5(7) . . ?
C12A C11A H11A 119.3 . . ?
N4 N2 Eu 110.3(4) . . ?
N4 N2 C22 106.7(5) . . ?
N4 N2 C16 109.9(6) . . ?
C22 N2 Eu 107.9(5) . . ?
C16 N2 Eu 111.9(4) . . ?
C16 N2 C22 110.0(5) . . ?
C28A C37A C32A 121.0(6) . . ?
C28A C37A C36A 133.9(6) . . ?
C32A C37A C36A 105.1(5) . . ?
C20A C19A H19A 120.4 . . ?
C20A C19A C18A 119.3(6) . . ?
C18A C19A H19A 120.4 . . ?
C35 C36 H36 115.4 . . ?
C35 C36 C38 102.3(5) . . ?
C38 C36 H36 115.4 . . ?
C37 C36 H36 115.4 . . ?
C37 C36 C35 105.8(5) . . ?
C37 C36 C38 100.4(5) . . ?
C17A C16A H16C 118.6 . . ?
N1A C16A C17A 122.8(6) . . ?
N1A C16A H16C 118.6 . . ?
O1A C15A N4A 121.5(6) . . ?
O1A C15A C12A 120.3(6) . . ?
N4A C15A C12A 118.2(6) . . ?
C10A C9A C8A 124.1(7) . . ?
C14A C9A C10A 117.5(6) . . ?
C14A C9A C8A 118.4(7) . . ?
C11A C10A C9A 121.5(7) . . ?
C11A C10A H10A 119.2 . . ?
C9A C10A H10A 119.2 . . ?
N2A C22A C23A 111.4(6) . . ?
N2A C22A H22C 109.4 . . ?
N2A C22A H22D 109.4 . . ?
C23A C22A H22C 109.4 . . ?
C23A C22A H22D 109.4 . . ?
H22C C22A H22D 108.0 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(8) . . ?
C4 C3 H3 119.8 . . ?
N3 C27 H27 118.6 . . ?
N3 C27 C26 122.8(8) . . ?
C26 C27 H27 118.6 . . ?
C41 C33 C32 114.4(6) . . ?
C41 C33 C34 115.0(6) . . ?
C41 C33 C38 119.5(6) . . ?
C32 C33 C34 103.6(5) . . ?
C32 C33 C38 100.4(5) . . ?
C38 C33 C34 101.6(5) . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C52A C54A H54D 109.5 . . ?
C52A C54A H54E 109.5 . . ?
C52A C54A H54F 109.5 . . ?
N1 C18 H18 117.7 . . ?
N1 C18 C19 124.6(7) . . ?
C19 C18 H18 117.7 . . ?
F3A C30A C29A 107.2(6) . . ?
F3A C30A C31A 103.5(7) . . ?
F4A C30A F3A 106.1(8) . . ?
F4A C30A C29A 111.5(7) . . ?
F4A C30A C31A 108.8(7) . . ?
C31A C30A C29A 118.8(7) . . ?
C31A C30A F22 91.2(14) . . ?
F30A C30A C29A 112.4(9) . . ?
F30A C30A C31A 128.8(10) . . ?
F30A C30A F22 82.2(19) . . ?
F22 C30A C29A 95.3(12) . . ?
C13A C14A C9A 121.6(7) . . ?
C13A C14A H14A 119.2 . . ?
C9A C14A H14A 119.2 . . ?
F2A C29A F1A 105.4(5) . . ?
F2A C29A C28A 113.0(5) . . ?
F2A C29A C30A 108.0(5) . . ?
F1A C29A C28A 110.3(5) . . ?
F1A C29A C30A 105.5(6) . . ?
C28A C29A C30A 114.1(6) . . ?
N2 N4 H4 121.0 . . ?
C15 N4 N2 118.0(6) . . ?
C15 N4 H4 121.0 . . ?
C46A C47A C52A 99.3(5) . . ?
C46A C47A C48A 103.2(7) . . ?
C55A C47A C46A 115.9(7) . . ?
C55A C47A C52A 119.7(8) . . ?
C55A C47A C48A 114.4(8) . . ?
C48A C47A C52A 101.8(7) . . ?
O5A C46A C47A 124.0(7) . . ?
O5A C46A C51A 129.1(6) . . ?
C51A C46A C47A 106.9(6) . . ?
C13A C12A C15A 123.8(6) . . ?
C11A C12A C13A 117.7(6) . . ?
C11A C12A C15A 118.2(6) . . ?
HWAA OWA HWAB 104.5 . . ?
C1A C2A H2A 119.9 . . ?
C1A C2A C3A 120.1(7) . . ?
C3A C2A H2A 119.9 . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.7(7) . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C33A C41A H41D 109.5 . . ?
C33A C41A H41E 109.5 . . ?
C33A C41A H41F 109.5 . . ?
C8 C7 H7 116.2 . . ?
C8 C7 C4 127.6(7) . . ?
C4 C7 H7 116.2 . . ?
C3 C2 H2 119.6 . . ?
C1 C2 C3 120.8(8) . . ?
C1 C2 H2 119.6 . . ?
C7 C8 H8 116.6 . . ?
C7 C8 C9 126.7(8) . . ?
C9 C8 H8 116.6 . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C26 118.3(7) . . ?
C27 C26 C25 119.0(7) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
F1 C29 F2 106.1(5) . . ?
F1 C29 C30 106.6(5) . . ?
F1 C29 C28 110.6(5) . . ?
F2 C29 C30 106.9(5) . . ?
F2 C29 C28 112.5(5) . . ?
C28 C29 C30 113.7(6) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
F17 C57 C56 112.5(14) . . ?
F17 C57 F15 101.6(13) . . ?
F17 C57 F16 116.1(14) . . ?
F15 C57 C56 111.2(8) . . ?
F16 C57 C56 114.3(8) . . ?
F16 C57 F15 99.4(10) . . ?
F28A C57 C56 112(2) . . ?
F28A C57 F33A 98.0(17) . . ?
F29A C57 C56 116.8(9) . . ?
F29A C57 F28A 116(2) . . ?
F29A C57 F33A 105.3(13) . . ?
F33A C57 C56 106.1(8) . . ?
C33 C41 H41A 109.5 . . ?
C33 C41 H41B 109.5 . . ?
C33 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3A C32A C37A 128.9(6) . . ?
O3A C32A C33A 124.8(6) . . ?
C37A C32A C33A 106.3(5) . . ?
F7A C31A F5A 111.4(7) . . ?
F7A C31A F6A 105.7(7) . . ?
F7A C31A C30A 113.4(8) . . ?
F5A C31A F6A 102.3(8) . . ?
F5A C31A C30A 114.1(7) . . ?
F6A C31A C30A 109.0(7) . . ?
C37A C36A H36A 114.9 . . ?
C37A C36A C38A 101.4(5) . . ?
C37A C36A C35A 106.6(6) . . ?
C38A C36A H36A 114.9 . . ?
C35A C36A H36A 114.9 . . ?
C35A C36A C38A 102.4(6) . . ?
C4A C7A H7A 116.5 . . ?
C8A C7A C4A 127.1(7) . . ?
C8A C7A H7A 116.5 . . ?
C4A C3A C2A 121.6(7) . . ?
C4A C3A H3A 119.2 . . ?
C2A C3A H3A 119.2 . . ?
C46A C51A C50A 105.0(7) . . ?
C42A C51A C46A 121.8(6) . . ?
C42A C51A C50A 133.1(8) . . ?
F3 C30 C29 107.9(5) . . ?
F3 C30 C31 105.5(6) . . ?
F4 C30 F3 108.7(6) . . ?
F4 C30 C29 109.5(5) . . ?
F4 C30 C31 106.6(5) . . ?
C31 C30 C29 118.2(6) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C6 C5 C4 121.8(7) . . ?
C51A C50A H50A 115.2 . . ?
C51A C50A C52A 101.5(7) . . ?
C51A C50A C49A 104.9(8) . . ?
C52A C50A H50A 115.2 . . ?
C49A C50A H50A 115.2 . . ?
C49A C50A C52A 103.1(9) . . ?
O3 C32 C33 124.3(6) . . ?
O3 C32 C37 129.1(6) . . ?
C37 C32 C33 106.6(5) . . ?
F7 C31 F6 106.3(6) . . ?
F7 C31 F5 112.2(7) . . ?
F7 C31 C30 111.5(7) . . ?
F6 C31 C30 109.1(6) . . ?
F5 C31 F6 104.1(7) . . ?
F5 C31 C30 113.0(6) . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C52A C53A H53D 109.5 . . ?
C52A C53A H53E 109.5 . . ?
C52A C53A H53F 109.5 . . ?
C54A C52A C47A 113.0(7) . . ?
C54A C52A C50A 113.4(7) . . ?
C54A C52A C53A 108.4(7) . . ?
C50A C52A C47A 94.0(7) . . ?
C50A C52A C53A 114.0(8) . . ?
C53A C52A C47A 113.7(6) . . ?
H34C C34A H34D 108.9 . . ?
C33A C34A H34C 110.8 . . ?
C33A C34A H34D 110.8 . . ?
C35A C34A H34C 110.8 . . ?
C35A C34A H34D 110.8 . . ?
C35A C34A C33A 104.7(6) . . ?
N2 C22 H22A 109.4 . . ?
N2 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 N2 111.1(6) . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C33 C34 H34A 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
C35 C34 C33 104.8(6) . . ?
C35 C34 H34A 110.8 . . ?
C35 C34 H34B 110.8 . . ?
C36 C35 C34 102.0(6) . . ?
C36 C35 H35A 111.4 . . ?
C36 C35 H35B 111.4 . . ?
C34 C35 H35A 111.4 . . ?
C34 C35 H35B 111.4 . . ?
H35A C35 H35B 109.2 . . ?
F8 C43 F9 91.4(10) . . ?
F8 C43 C42 106.8(10) . . ?
C42 C43 F9 113.1(12) . . ?
C44 C43 F8 117.5(13) . . ?
C44 C43 F9 108.3(11) . . ?
C44 C43 C42 117.0(14) . . ?
C9A C8A H8A 117.2 . . ?
C7A C8A C9A 125.7(8) . . ?
C7A C8A H8A 117.2 . . ?
C41A C33A C32A 114.3(6) . . ?
C41A C33A C34A 115.7(6) . . ?
C41A C33A C38A 119.9(7) . . ?
C32A C33A C34A 102.7(6) . . ?
C32A C33A C38A 100.2(5) . . ?
C38A C33A C34A 101.4(6) . . ?
C1A C6A H6A 119.6 . . ?
C1A C6A C5A 120.7(8) . . ?
C5A C6A H6A 119.7 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
F16A C57A F17A 105.8(7) . . ?
F16A C57A C56A 110.4(6) . . ?
F17A C57A C56A 113.7(6) . . ?
F15A C57A F16A 107.5(7) . . ?
F15A C57A F17A 106.3(7) . . ?
F15A C57A C56A 112.7(6) . . ?
N3 C23 C22 116.8(6) . . ?
N3 C23 C24 121.8(7) . . ?
C24 C23 C22 121.3(7) . . ?
C14 C9 C8 122.5(6) . . ?
C10 C9 C8 120.1(7) . . ?
C10 C9 C14 117.4(7) . . ?
C46 C51 C50 107.1(11) . . ?
C42 C51 C46 123.8(10) . . ?
C42 C51 C50 129.0(12) . . ?
C33 C38 C36 94.1(5) . . ?
C40 C38 C36 113.5(6) . . ?
C40 C38 C33 113.7(6) . . ?
C40 C38 C39 107.8(6) . . ?
C39 C38 C36 112.7(5) . . ?
C39 C38 C33 114.7(6) . . ?
O1 C15 C12 121.4(6) . . ?
O1 C15 N4 122.0(6) . . ?
N4 C15 C12 116.6(7) . . ?
C36A C38A C33A 93.7(6) . . ?
C39A C38A C36A 113.8(6) . . ?
C39A C38A C33A 113.2(6) . . ?
C39A C38A C40A 108.0(7) . . ?
C40A C38A C36A 113.7(7) . . ?
C40A C38A C33A 114.2(6) . . ?
C9 C14 H14 119.7 . . ?
C9 C14 C13 120.5(7) . . ?
C13 C14 H14 119.7 . . ?
O4A C42A C51A 127.5(7) . . ?
O4A C42A C43A 117.7(10) . . ?
O4A C42A C59 108.2(8) . . ?
C51A C42A C43A 112.9(10) . . ?
C51A C42A C59 124.0(8) . . ?
C9 C10 H10 118.6 . . ?
C9 C10 C11 122.8(8) . . ?
C11 C10 H10 118.6 . . ?
O6A C56A C57A 115.9(7) . . ?
O7A C56A O6A 129.2(7) . . ?
O7A C56A C57A 114.9(6) . . ?
O5 C46 C51 126.4(8) . . ?
O5 C46 C47 126.5(8) . . ?
O5 C46 C114 119.1(9) . . ?
O5 C46 C69A 130.4(8) . . ?
C51 C46 C47 106.1(8) . . ?
C69A C46 C114 105.7(10) . . ?
C32 C37 C36 105.1(5) . . ?
C28 C37 C36 133.6(6) . . ?
C28 C37 C32 121.2(6) . . ?
C27A C26A H26A 120.1 . . ?
C25A C26A H26A 120.1 . . ?
C25A C26A C27A 119.8(8) . . ?
C17A C18A C19A 118.6(6) . . ?
C17A C18A H18A 120.7 . . ?
C19A C18A H18A 120.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C12 C13 C14 119.5(7) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
N1 C17 C21 122.4(7) . . ?
N1 C17 C16 117.7(7) . . ?
C21 C17 C16 119.6(7) . . ?
F9A C43A F8A 93.6(14) . . ?
F9A C43A C42A 122.2(14) . . ?
F9A C43A C44A 104.1(15) . . ?
F8A C43A C42A 129.8(15) . . ?
C44A C43A F8A 85.5(13) . . ?
C44A C43A C42A 114.0(13) . . ?
C20 C21 C17 119.4(8) . . ?
C20 C21 H21 120.3 . . ?
C17 C21 H21 120.3 . . ?
C47A C55A H55D 109.5 . . ?
C47A C55A H55E 109.5 . . ?
C47A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
N3A C27A C26A 122.3(8) . . ?
N3A C27A H27A 118.9 . . ?
C26A C27A H27A 118.9 . . ?
C3 C4 C7 122.6(7) . . ?
C5 C4 C3 117.4(6) . . ?
C5 C4 C7 119.9(7) . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C47A C48A H48C 110.8 . . ?
C47A C48A H48D 110.8 . . ?
C47A C48A C49A 104.7(8) . . ?
H48C C48A H48D 108.9 . . ?
C49A C48A H48C 110.8 . . ?
C49A C48A H48D 110.8 . . ?
O4 C42 C43 117.9(11) . . ?
O4 C42 C51 126.7(11) . . ?
C51 C42 C43 114.1(11) . . ?
C25 C24 C23 119.8(8) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C4A C5A C6A 120.5(7) . . ?
C4A C5A H5A 119.7 . . ?
C6A C5A H5A 119.7 . . ?
O2 C28 C29 113.3(5) . . ?
O2 C28 C37 126.5(6) . . ?
C37 C28 C29 120.2(6) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 119.9(7) . . ?
C10 C11 H11 120.0 . . ?
F14 C45 F13 111.1(13) . . ?
F14 C45 C44 106.5(13) . . ?
F13 C45 C44 106.5(12) . . ?
F12 C45 F14 111.7(14) . . ?
F12 C45 F13 108.3(15) . . ?
F12 C45 C44 112.6(13) . . ?
C24A C25A H25A 121.0 . . ?
C26A C25A C24A 118.0(7) . . ?
C26A C25A H25A 121.0 . . ?
N2 C16 C17 112.5(6) . . ?
N2 C16 H16A 109.1 . . ?
N2 C16 H16B 109.1 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C36A C35A H35C 111.4 . . ?
C36A C35A H35D 111.4 . . ?
C34A C35A C36A 102.1(6) . . ?
C34A C35A H35C 111.4 . . ?
C34A C35A H35D 111.4 . . ?
H35C C35A H35D 109.2 . . ?
F10A C44A F11A 110.1(18) . . ?
F10A C44A C43A 100.2(17) . . ?
F10A C44A C45A 126.0(17) . . ?
F11A C44A C43A 94.8(15) . . ?
F11A C44A C45A 117.2(16) . . ?
C43A C44A C45A 100.4(14) . . ?
C46 C47 C55 115.5(15) . . ?
C46 C47 C52 101.6(11) . . ?
C46 C47 C48 98.7(10) . . ?
C55 C47 C52 117.1(16) . . ?
C55 C47 C48 119.4(18) . . ?
C48 C47 C52 101.5(13) . . ?
F10 C44 C43 100.1(12) . . ?
F10 C44 C45 104.9(11) . . ?
F11 C44 F10 113.9(15) . . ?
F11 C44 C43 110.2(13) . . ?
F11 C44 C45 108.5(11) . . ?
C43 C44 C45 119.0(15) . . ?
C47 C55 H55A 109.5 . . ?
C47 C55 H55B 109.5 . . ?
C47 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C50 H50 117.2 . . ?
C51 C50 C52 101.1(10) . . ?
C52 C50 H50 117.2 . . ?
C49 C50 C51 101.6(14) . . ?
C49 C50 H50 117.2 . . ?
C49 C50 C52 99.4(16) . . ?
C18 C19 C20 118.2(7) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C1 120.5(8) . . ?
C1 C6 H6 119.8 . . ?
C38A C40A H40D 109.5 . . ?
C38A C40A H40E 109.5 . . ?
C38A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
F13A C45A F12A 102.3(18) . . ?
F13A C45A C44A 101.5(15) . . ?
F12A C45A C44A 147.9(19) . . ?
F14A C45A F13A 109(2) . . ?
F14A C45A F12A 105.7(16) . . ?
F14A C45A C44A 86.3(13) . . ?
C2 C1 C6 119.1(7) . . ?
C2 C1 H1 120.4 . . ?
C6 C1 H1 120.4 . . ?
C53 C52 C47 114.3(13) . . ?
C53 C52 C50 108.6(16) . . ?
C53 C52 C54 105.8(17) . . ?
C50 C52 C47 98.0(13) . . ?
C50 C52 C54 117.0(14) . . ?
C54 C52 C47 113.4(17) . . ?
C50A C49A C48A 101.7(9) . . ?
C50A C49A H49C 111.4 . . ?
C50A C49A H49D 111.4 . . ?
C48A C49A H49C 111.4 . . ?
C48A C49A H49D 111.4 . . ?
H49C C49A H49D 109.3 . . ?
C47 C48 H48A 111.6 . . ?
C47 C48 H48B 111.6 . . ?
C47 C48 C49 101.0(13) . . ?
H48A C48 H48B 109.4 . . ?
C49 C48 H48A 111.6 . . ?
C49 C48 H48B 111.6 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C49 C48 105.6(12) . . ?
C50 C49 H49A 110.6 . . ?
C50 C49 H49B 110.6 . . ?
C48 C49 H49A 110.6 . . ?
C48 C49 H49B 110.6 . . ?
H49A C49 H49B 108.7 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C60 C65A H65D 109.5 . . ?
C60 C65A H65E 109.5 . . ?
C60 C65A H65F 109.5 . . ?
C60 C62 H13A 115.1 . . ?
C60 C62 C61 99.4(14) . . ?
C61 C62 H13A 115.1 . . ?
C69A C62 H13A 115.1 . . ?
C69A C62 C60 105.1(11) . . ?
C69A C62 C61 105.4(13) . . ?
C65A C60 C62 109.6(17) . . ?
C65A C60 C114 113.6(14) . . ?
C65A C60 C1B 106.5(14) . . ?
C62 C60 C114 94.4(12) . . ?
C62 C60 C1B 115.3(14) . . ?
C1B C60 C114 117.1(16) . . ?
H7AA C72 H7AB 109.3 . . ?
C61 C72 H7AA 111.5 . . ?
C61 C72 H7AB 111.5 . . ?
C114 C72 H7AA 111.5 . . ?
C114 C72 H7AB 111.5 . . ?
C114 C72 C61 101.5(12) . . ?
C62 C61 C72 103.2(10) . . ?
C62 C61 H57C 111.1 . . ?
C62 C61 H57D 111.1 . . ?
C72 C61 H57C 111.1 . . ?
C72 C61 H57D 111.1 . . ?
H57C C61 H57D 109.1 . . ?
C46 C114 C60 97.3(12) . . ?
C72 C114 C46 110.1(12) . . ?
C72 C114 C60 100.7(13) . . ?
C95 C114 C46 112.2(18) . . ?
C95 C114 C60 118.8(19) . . ?
C95 C114 C72 115.8(19) . . ?
C114 C95 H1AA 109.5 . . ?
C114 C95 H1AB 109.5 . . ?
C114 C95 H1AC 109.5 . . ?
H1AA C95 H1AB 109.5 . . ?
H1AA C95 H1AC 109.5 . . ?
H1AB C95 H1AC 109.5 . . ?
C60 C1B H1BA 109.5 . . ?
C60 C1B H1BB 109.5 . . ?
C60 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
F24A C61A F30 84.8(10) . . ?
C58 C61A F24A 101.8(14) . . ?
C58 C61A F30 89.7(12) . . ?
C58 C61A C91A 124.5(15) . . ?
C91A C61A F24A 121.7(12) . . ?
C91A C61A F30 124.3(13) . . ?
F19 C64 F31A 102.2(15) . . ?
F19 C64 F20 108.5(19) . . ?
F19 C64 C58 90.0(15) . . ?
F31A C64 C58 147.6(17) . . ?
F20 C64 F31A 102.2(16) . . ?
F20 C64 C58 102.1(14) . . ?
F27A C58 C64 111.4(16) . . ?
C61A C58 F27A 96.7(15) . . ?
C61A C58 C64 101.7(16) . . ?
F18 C58 F27A 101.9(16) . . ?
F18 C58 C61A 106.1(17) . . ?
F18 C58 C64 133.2(18) . . ?
O4 C91A C61A 113.9(12) . . ?
O4 C91A C69A 127.2(12) . . ?
C69A C91A C61A 118.7(13) . . ?
C46 C69A C62 104.9(11) . . ?
C91A C69A C46 117.9(12) . . ?
C91A C69A C62 135.9(13) . . ?
F32A C59 C42A 114.9(9) . . ?
F32A C59 F24 100.8(10) . . ?
F32A C59 C65 116.3(11) . . ?
F24 C59 C42A 104.4(9) . . ?
F24 C59 C65 107.5(10) . . ?
C65 C59 C42A 111.4(10) . . ?
C59 C65 C66 112.5(10) . . ?
F23A C65 C59 99.0(10) . . ?
F23A C65 C66 112.9(12) . . ?
F26 C65 C59 110.3(12) . . ?
F26 C65 F23A 104.8(12) . . ?
F26 C65 C66 115.9(11) . . ?
F19A C66 C65 110.3(12) . . ?
F19A C66 F25A 116.5(16) . . ?
F19A C66 F21 104.5(14) . . ?
F25A C66 C65 110.8(12) . . ?
F21 C66 C65 107.0(12) . . ?
F21 C66 F25A 107.1(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
OW HWA O7 0.87 1.91 2.731(8) 155.9 .
N4A H4A OWA 0.88 2.16 2.868(8) 137.5 4_657
N4 H4 OW 0.88 2.16 2.899(9) 140.9 4_646
OWA HWAA O7A 0.87 1.87 2.733(8) 169.8 .

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
Eu N3 C27 C26 176.3(5) . . . . ?
Eu N3 C23 C22 10.3(8) . . . . ?
Eu N3 C23 C24 -173.0(5) . . . . ?
Eu O2 C28 C29 170.3(4) . . . . ?
Eu O2 C28 C37 -8.5(11) . . . . ?
Eu O5 C46 C51 -4.5(13) . . . . ?
Eu O5 C46 C47 -171.3(9) . . . . ?
Eu O5 C46 C114 173.3(8) . . . . ?
Eu O5 C46 C69A 21.7(16) . . . . ?
Eu O3 C32 C33 -176.3(5) . . . . ?
Eu O3 C32 C37 4.7(12) . . . . ?
Eu O6 C56 O7 -66.8(19) . . . . ?
Eu O6 C56 C57 112.0(12) . . . . ?
Eu O1 C15 C12 164.0(4) . . . . ?
Eu O1 C15 N4 -14.0(9) . . . . ?
Eu O4 C42 C43 -166.5(9) . . . . ?
Eu O4 C42 C51 0(3) . . . . ?
Eu O4 C91A C61A -158.9(8) . . . . ?
Eu O4 C91A C69A 27(2) . . . . ?
Eu N1 C18 C19 -178.6(5) . . . . ?
Eu N1 C17 C21 177.2(5) . . . . ?
Eu N1 C17 C16 -9.2(8) . . . . ?
Eu N2 N4 C15 -7.5(6) . . . . ?
Eu N2 C22 C23 49.7(6) . . . . ?
Eu N2 C16 C17 -37.8(7) . . . . ?
Eu2 O1A C15A N4A 8.5(8) . . . . ?
Eu2 O1A C15A C12A -169.9(4) . . . . ?
Eu2 O6A C56A O7A 83.9(16) . . . . ?
Eu2 O6A C56A C57A -97.9(12) . . . . ?
Eu2 O3A C32A C37A -11.4(11) . . . . ?
Eu2 O3A C32A C33A 167.8(5) . . . . ?
Eu2 N2A N4A C15A 11.4(6) . . . . ?
Eu2 N2A C21A C20A 38.3(6) . . . . ?
Eu2 N2A C22A C23A -48.6(6) . . . . ?
Eu2 O4A C42A C51A 3.8(16) . . . . ?
Eu2 O4A C42A C43A -159.2(9) . . . . ?
Eu2 O4A C42A C59 -170.1(6) . . . . ?
Eu2 O5A C46A C47A 166.5(5) . . . . ?
Eu2 O5A C46A C51A -12.5(11) . . . . ?
Eu2 O2A C28A C37A 8.2(11) . . . . ?
Eu2 O2A C28A C29A -170.9(4) . . . . ?
Eu2 N3A C27A C26A -170.9(5) . . . . ?
Eu2 N1A C16A C17A -173.5(5) . . . . ?
F1 C29 C30 F3 -53.5(7) . . . . ?
F1 C29 C30 F4 -171.7(5) . . . . ?
F1 C29 C30 C31 66.0(8) . . . . ?
F1 C29 C28 O2 29.8(8) . . . . ?
F1 C29 C28 C37 -151.4(6) . . . . ?
F2 C29 C30 F3 -166.6(5) . . . . ?
F2 C29 C30 F4 75.2(6) . . . . ?
F2 C29 C30 C31 -47.1(8) . . . . ?
F2 C29 C28 O2 148.2(6) . . . . ?
F2 C29 C28 C37 -32.9(9) . . . . ?
O1A C15A C12A C13A 168.9(6) . . . . ?
O1A C15A C12A C11A -4.7(9) . . . . ?
F3 C30 C31 F7 -47.4(8) . . . . ?
F3 C30 C31 F6 -164.5(6) . . . . ?
F3 C30 C31 F5 80.2(8) . . . . ?
O3A C32A C33A C41A 15.9(10) . . . . ?
O3A C32A C33A C34A -110.2(7) . . . . ?
O3A C32A C33A C38A 145.5(7) . . . . ?
N3 C27 C26 C25 -3.7(11) . . . . ?
N3 C23 C24 C25 -2.7(11) . . . . ?
F10A C44A C45A F13A 143(3) . . . . ?
F10A C44A C45A F12A -80(4) . . . . ?
F10A C44A C45A F14A 35(3) . . . . ?
N2A N4A C15A O1A -13.7(9) . . . . ?
N2A N4A C15A C12A 164.7(5) . . . . ?
N2A C21A C20A N1A -27.3(8) . . . . ?
N2A C21A C20A C19A 157.5(6) . . . . ?
F16A C57A C56A O6A 113.0(8) . . . . ?
F16A C57A C56A O7A -68.5(10) . . . . ?
O4A C42A C43A F9A 36(2) . . . . ?
O4A C42A C43A F8A 164.8(15) . . . . ?
O4A C42A C43A C44A -90.2(17) . . . . ?
O4A C42A C59 F32A 32.5(14) . . . . ?
O4A C42A C59 F24 141.9(9) . . . . ?
O4A C42A C59 C65 -102.3(11) . . . . ?
O5A C46A C51A C50A -178.4(8) . . . . ?
O5A C46A C51A C42A 3.9(14) . . . . ?
F4 C30 C31 F7 68.1(8) . . . . ?
F4 C30 C31 F6 -49.0(8) . . . . ?
F4 C30 C31 F5 -164.3(7) . . . . ?
O2A C28A C37A C32A 2.6(12) . . . . ?
O2A C28A C37A C36A -178.3(8) . . . . ?
O2A C28A C29A F2A -147.1(6) . . . . ?
O2A C28A C29A F1A -29.5(8) . . . . ?
O2A C28A C29A C30A 89.1(7) . . . . ?
C23A N3A C27A C26A -0.1(9) . . . . ?
C23A C24A C25A C26A -1.2(12) . . . . ?
N4A N2A C21A C20A -83.7(7) . . . . ?
N4A N2A C22A C23A 70.1(7) . . . . ?
N4A C15A C12A C13A -9.5(9) . . . . ?
N4A C15A C12A C11A 176.8(6) . . . . ?
O5 C46 C47 C55 14(2) . . . . ?
O5 C46 C47 C52 142.0(11) . . . . ?
O5 C46 C47 C48 -114.3(11) . . . . ?
O5 C46 C114 C60 160.5(10) . . . . ?
O5 C46 C114 C72 -95.3(12) . . . . ?
O5 C46 C114 C95 35(2) . . . . ?
O5 C46 C69A C62 165.7(11) . . . . ?
O5 C46 C69A C91A -26(2) . . . . ?
F17A C57A C56A O6A -5.7(10) . . . . ?
F17A C57A C56A O7A 172.8(7) . . . . ?
F8 C43 C42 O4 23(2) . . . . ?
F8 C43 C42 C51 -145.2(14) . . . . ?
F8 C43 C44 F10 -72.3(16) . . . . ?
F8 C43 C44 F11 167.4(12) . . . . ?
F8 C43 C44 C45 41.1(19) . . . . ?
O3 C32 C37 C36 179.4(7) . . . . ?
O3 C32 C37 C28 3.9(12) . . . . ?
O7 C56 C57 F17 -65.5(15) . . . . ?
O7 C56 C57 F15 -178.7(9) . . . . ?
O7 C56 C57 F16 69.7(13) . . . . ?
O7 C56 C57 F28A -85.4(19) . . . . ?
O7 C56 C57 F29A 137.4(15) . . . . ?
O7 C56 C57 F33A 20.4(14) . . . . ?
F3A C30A C29A F2A 159.7(6) . . . . ?
F3A C30A C29A F1A 47.4(7) . . . . ?
F3A C30A C29A C28A -73.8(7) . . . . ?
F3A C30A C31A F7A 50.9(9) . . . . ?
F3A C30A C31A F5A -78.1(9) . . . . ?
F3A C30A C31A F6A 168.3(7) . . . . ?
C1A C2A C3A C4A 0.3(13) . . . . ?
C1A C6A C5A C4A -0.1(14) . . . . ?
F9A C43A C44A F10A 162.9(18) . . . . ?
F9A C43A C44A F11A -85.7(17) . . . . ?
F9A C43A C44A C45A 33.1(18) . . . . ?
O6 C56 C57 F17 115.5(14) . . . . ?
O6 C56 C57 F15 2.2(12) . . . . ?
O6 C56 C57 F16 -109.3(12) . . . . ?
O6 C56 C57 F28A 95.5(18) . . . . ?
O6 C56 C57 F29A -41.6(16) . . . . ?
O6 C56 C57 F33A -158.6(11) . . . . ?
C21A N2A N4A C15A 134.1(6) . . . . ?
C21A N2A C22A C23A -170.5(6) . . . . ?
C21A C20A N1A Eu2 -0.3(7) . . . . ?
C21A C20A N1A C16A -174.6(5) . . . . ?
C21A C20A C19A C18A 173.2(6) . . . . ?
F4A C30A C29A F2A -84.6(8) . . . . ?
F4A C30A C29A F1A 163.1(7) . . . . ?
F4A C30A C29A C28A 41.9(10) . . . . ?
F4A C30A C31A F7A -61.6(11) . . . . ?
F4A C30A C31A F5A 169.4(8) . . . . ?
F4A C30A C31A F6A 55.8(11) . . . . ?
O4 C91A C69A C46 0(3) . . . . ?
O4 C91A C69A C62 164.4(18) . . . . ?
N1 C18 C19 C20 1.2(11) . . . . ?
N1 C17 C21 C20 1.5(11) . . . . ?
N1 C17 C16 N2 32.6(9) . . . . ?
N3A C23A C24A C25A 3.9(11) . . . . ?
N3A C23A C22A N2A 45.6(8) . . . . ?
C24A C23A N3A Eu2 167.4(5) . . . . ?
C24A C23A N3A C27A -3.2(10) . . . . ?
C24A C23A C22A N2A -138.5(7) . . . . ?
C20A N1A C16A C17A 1.1(9) . . . . ?
C20A C19A C18A C17A 1.3(10) . . . . ?
F8A C43A C44A F10A 70.3(17) . . . . ?
F8A C43A C44A F11A -178.3(14) . . . . ?
F8A C43A C44A C45A -59.5(14) . . . . ?
C4A C7A C8A C9A 174.7(7) . . . . ?
N1A C20A C19A C18A -1.8(9) . . . . ?
F15A C57A C56A O6A -126.8(8) . . . . ?
F15A C57A C56A O7A 51.6(10) . . . . ?
C28A C37A C32A O3A -0.4(12) . . . . ?
C28A C37A C32A C33A -179.7(7) . . . . ?
C28A C37A C36A C38A -145.4(8) . . . . ?
C28A C37A C36A C35A 107.7(9) . . . . ?
N2 N4 C15 O1 14.1(9) . . . . ?
N2 N4 C15 C12 -164.1(5) . . . . ?
N2 C22 C23 N3 -42.3(8) . . . . ?
N2 C22 C23 C24 141.0(7) . . . . ?
C37A C28A C29A F2A 33.7(9) . . . . ?
C37A C28A C29A F1A 151.4(6) . . . . ?
C37A C28A C29A C30A -90.1(8) . . . . ?
C37A C32A C33A C41A -164.7(6) . . . . ?
C37A C32A C33A C34A 69.1(7) . . . . ?
C37A C32A C33A C38A -35.1(7) . . . . ?
C37A C36A C38A C33A -52.8(6) . . . . ?
C37A C36A C38A C39A 64.6(8) . . . . ?
C37A C36A C38A C40A -171.2(6) . . . . ?
C37A C36A C35A C34A 66.7(7) . . . . ?
C19A C20A N1A Eu2 174.8(4) . . . . ?
C19A C20A N1A C16A 0.6(9) . . . . ?
C36 C37 C28 O2 -176.3(7) . . . . ?
C36 C37 C28 C29 5.0(12) . . . . ?
C16A C17A C18A C19A 0.2(10) . . . . ?
C10A C11A C12A C13A -1.8(10) . . . . ?
C10A C11A C12A C15A 172.2(6) . . . . ?
C10A C9A C14A C13A -0.7(11) . . . . ?
C10A C9A C8A C7A -4.7(12) . . . . ?
C22A N2A N4A C15A -106.2(6) . . . . ?
C22A N2A C21A C20A 158.3(6) . . . . ?
C22A C23A N3A Eu2 -16.7(7) . . . . ?
C22A C23A N3A C27A 172.6(6) . . . . ?
C22A C23A C24A C25A -171.7(7) . . . . ?
C3 C2 C1 C6 -0.6(13) . . . . ?
F11A C44A C45A F13A -5(2) . . . . ?
F11A C44A C45A F12A 132(3) . . . . ?
F11A C44A C45A F14A -114(2) . . . . ?
C27 N3 C23 C22 -174.8(6) . . . . ?
C27 N3 C23 C24 1.9(10) . . . . ?
C33 C32 C37 C36 0.3(7) . . . . ?
C33 C32 C37 C28 -175.3(6) . . . . ?
C33 C34 C35 C36 2.5(6) . . . . ?
C18 N1 C17 C21 -1.3(10) . . . . ?
C18 N1 C17 C16 172.3(6) . . . . ?
F9 C43 C42 O4 121.7(15) . . . . ?
F9 C43 C42 C51 -46.1(18) . . . . ?
F9 C43 C44 F10 -174.0(11) . . . . ?
F9 C43 C44 F11 65.7(15) . . . . ?
F9 C43 C44 C45 -60.5(17) . . . . ?
C14A C13A C12A C11A 2.7(10) . . . . ?
C14A C13A C12A C15A -171.0(6) . . . . ?
C14A C9A C10A C11A 1.6(11) . . . . ?
C14A C9A C8A C7A 179.0(7) . . . . ?
C29A C28A C37A C32A -178.4(6) . . . . ?
C29A C28A C37A C36A 0.7(13) . . . . ?
C29A C30A C31A F7A 169.5(7) . . . . ?
C29A C30A C31A F5A 40.5(11) . . . . ?
C29A C30A C31A F6A -73.1(10) . . . . ?
N4 N2 C22 C23 -68.8(8) . . . . ?
N4 N2 C16 C17 85.1(8) . . . . ?
C47A C46A C51A C50A 2.5(9) . . . . ?
C47A C46A C51A C42A -175.2(9) . . . . ?
C47A C48A C49A C50A 3.1(10) . . . . ?
C46A C47A C52A C54A -64.6(9) . . . . ?
C46A C47A C52A C50A 52.9(7) . . . . ?
C46A C47A C52A C53A 171.3(8) . . . . ?
C46A C47A C48A C49A -70.8(8) . . . . ?
C46A C51A C50A C52A 32.7(9) . . . . ?
C46A C51A C50A C49A -74.4(11) . . . . ?
C46A C51A C42A O4A 0.8(16) . . . . ?
C46A C51A C42A C43A 164.6(10) . . . . ?
C46A C51A C42A C59 173.9(9) . . . . ?
C12A C13A C14A C9A -1.5(11) . . . . ?
C12A C11A C10A C9A -0.3(11) . . . . ?
C2A C1A C6A C5A 0.2(13) . . . . ?
C41A C33A C38A C36A 178.6(6) . . . . ?
C41A C33A C38A C39A 60.7(8) . . . . ?
C41A C33A C38A C40A -63.4(10) . . . . ?
C7 C8 C9 C14 11.0(12) . . . . ?
C7 C8 C9 C10 -170.7(8) . . . . ?
C2 C3 C4 C7 176.0(7) . . . . ?
C2 C3 C4 C5 0.2(11) . . . . ?
C8 C7 C4 C3 7.9(12) . . . . ?
C8 C7 C4 C5 -176.4(7) . . . . ?
C8 C9 C14 C13 176.0(7) . . . . ?
C8 C9 C10 C11 -176.7(8) . . . . ?
C26 C25 C24 C23 0.3(11) . . . . ?
F14 C45 C44 F10 -62.1(16) . . . . ?
F14 C45 C44 F11 60.0(15) . . . . ?
F14 C45 C44 C43 -172.9(14) . . . . ?
C29 C30 C31 F7 -168.2(7) . . . . ?
C29 C30 C31 F6 74.7(8) . . . . ?
C29 C30 C31 F5 -40.6(10) . . . . ?
C41 C33 C32 O3 16.8(10) . . . . ?
C41 C33 C32 C37 -164.0(6) . . . . ?
C41 C33 C34 C35 163.5(6) . . . . ?
C41 C33 C38 C36 178.8(6) . . . . ?
C41 C33 C38 C40 60.8(8) . . . . ?
C41 C33 C38 C39 -63.9(8) . . . . ?
C32A C37A C36A C38A 33.8(7) . . . . ?
C32A C37A C36A C35A -73.1(7) . . . . ?
C32A C33A C38A C36A 52.7(6) . . . . ?
C32A C33A C38A C39A -65.2(7) . . . . ?
C32A C33A C38A C40A 170.7(7) . . . . ?
C31A C30A C29A F2A 43.1(9) . . . . ?
C31A C30A C29A F1A -69.2(9) . . . . ?
C31A C30A C29A C28A 169.6(7) . . . . ?
C36A C37A C32A O3A -179.7(7) . . . . ?
C36A C37A C32A C33A 1.0(8) . . . . ?
C7A C4A C3A C2A 175.9(7) . . . . ?
C7A C4A C5A C6A -175.8(7) . . . . ?
C3A C4A C7A C8A 172.6(8) . . . . ?
C3A C4A C5A C6A 0.1(12) . . . . ?
C51A C50A C52A C54A 64.8(8) . . . . ?
C51A C50A C52A C47A -52.4(7) . . . . ?
C51A C50A C52A C53A -170.5(7) . . . . ?
C51A C50A C49A C48A 68.2(10) . . . . ?
C51A C42A C43A F9A -129.1(18) . . . . ?
C51A C42A C43A F8A -1(2) . . . . ?
C51A C42A C43A C44A 104.4(16) . . . . ?
C51A C42A C59 F32A -141.6(12) . . . . ?
C51A C42A C59 F24 -32.3(14) . . . . ?
C51A C42A C59 C65 83.5(14) . . . . ?
C30 C29 C28 O2 -90.0(7) . . . . ?
C30 C29 C28 C37 88.8(8) . . . . ?
C5 C6 C1 C2 1.4(12) . . . . ?
C50A C51A C42A O4A -176.2(10) . . . . ?
C50A C51A C42A C43A -12.4(17) . . . . ?
C50A C51A C42A C59 -3.1(18) . . . . ?
C32 C33 C34 C35 -70.9(6) . . . . ?
C32 C33 C38 C36 52.8(6) . . . . ?
C32 C33 C38 C40 -65.1(7) . . . . ?
C32 C33 C38 C39 170.1(6) . . . . ?
C32 C37 C28 O2 -2.3(11) . . . . ?
C32 C37 C28 C29 179.0(6) . . . . ?
C52A C47A C46A O5A 144.8(7) . . . . ?
C52A C47A C46A C51A -36.0(9) . . . . ?
C52A C47A C48A C49A 31.8(9) . . . . ?
C52A C50A C49A C48A -37.7(9) . . . . ?
C34A C33A C38A C36A -52.6(6) . . . . ?
C34A C33A C38A C39A -170.5(6) . . . . ?
C34A C33A C38A C40A 65.4(9) . . . . ?
C22 N2 N4 C15 109.5(7) . . . . ?
C22 N2 C16 C17 -157.7(6) . . . . ?
C22 C23 C24 C25 173.8(7) . . . . ?
C34 C33 C32 O3 -109.2(8) . . . . ?
C34 C33 C32 C37 70.0(7) . . . . ?
C34 C33 C38 C36 -53.5(5) . . . . ?
C34 C33 C38 C40 -171.4(5) . . . . ?
C34 C33 C38 C39 63.8(7) . . . . ?
C35 C36 C38 C33 56.2(5) . . . . ?
C35 C36 C38 C40 174.2(5) . . . . ?
C35 C36 C38 C39 -62.8(7) . . . . ?
C35 C36 C37 C32 -72.1(7) . . . . ?
C35 C36 C37 C28 102.7(9) . . . . ?
C8A C9A C10A C11A -174.7(7) . . . . ?
C8A C9A C14A C13A 175.8(7) . . . . ?
C33A C34A C35A C36A 4.8(8) . . . . ?
C6A C1A C2A C3A -0.3(13) . . . . ?
C23 N3 C27 C26 1.4(10) . . . . ?
C9 C14 C13 C12 1.7(10) . . . . ?
C9 C10 C11 C12 -0.4(14) . . . . ?
C51 C46 C47 C55 -154.7(18) . . . . ?
C51 C46 C47 C52 -26.9(14) . . . . ?
C51 C46 C47 C48 76.8(13) . . . . ?
C51 C50 C52 C53 70.7(17) . . . . ?
C51 C50 C52 C47 -48.3(18) . . . . ?
C51 C50 C52 C54 -170(2) . . . . ?
C51 C50 C49 C48 67.0(13) . . . . ?
C38 C36 C35 C34 -37.0(6) . . . . ?
C38 C36 C37 C32 34.0(7) . . . . ?
C38 C36 C37 C28 -151.2(8) . . . . ?
C38 C33 C32 O3 146.1(7) . . . . ?
C38 C33 C32 C37 -34.7(7) . . . . ?
C38 C33 C34 C35 32.9(6) . . . . ?
C15 C12 C13 C14 -175.2(6) . . . . ?
C15 C12 C11 C10 174.0(7) . . . . ?
C38A C36A C35A C34A -39.4(7) . . . . ?
C14 C9 C10 C11 1.7(12) . . . . ?
C42A C51A C50A C52A -149.9(11) . . . . ?
C42A C51A C50A C49A 103.0(13) . . . . ?
C42A C43A C44A F10A -62(2) . . . . ?
C42A C43A C44A F11A 49.8(18) . . . . ?
C42A C43A C44A C45A 168.6(15) . . . . ?
C42A C59 C65 F23A 64.7(12) . . . . ?
C42A C59 C65 F26 -44.8(14) . . . . ?
C42A C59 C65 C66 -175.8(10) . . . . ?
C10 C9 C14 C13 -2.3(11) . . . . ?
C46 C51 C42 O4 -4(3) . . . . ?
C46 C51 C42 C43 162.4(13) . . . . ?
C46 C51 C50 C52 33.7(19) . . . . ?
C46 C51 C50 C49 -68.4(13) . . . . ?
C46 C47 C52 C53 -68.1(14) . . . . ?
C46 C47 C52 C50 46.5(16) . . . . ?
C46 C47 C52 C54 170.5(15) . . . . ?
C46 C47 C48 C49 -72.9(11) . . . . ?
C37 C36 C35 C34 67.8(6) . . . . ?
C37 C36 C38 C33 -52.8(6) . . . . ?
C37 C36 C38 C40 65.3(7) . . . . ?
C37 C36 C38 C39 -171.7(6) . . . . ?
C18A C17A C16A N1A -1.5(10) . . . . ?
C13 C12 C15 O1 -2.0(9) . . . . ?
C13 C12 C15 N4 176.2(6) . . . . ?
C13 C12 C11 C10 -0.3(12) . . . . ?
C17 N1 C18 C19 0.0(10) . . . . ?
C43A C44A C45A F13A -106(2) . . . . ?
C43A C44A C45A F12A 31(3) . . . . ?
C43A C44A C45A F14A 145.4(19) . . . . ?
C21 C20 C19 C18 -0.9(11) . . . . ?
C21 C17 C16 N2 -153.6(7) . . . . ?
C55A C47A C46A O5A 15.2(11) . . . . ?
C55A C47A C46A C51A -165.6(8) . . . . ?
C55A C47A C52A C54A 62.5(10) . . . . ?
C55A C47A C52A C50A 180.0(8) . . . . ?
C55A C47A C52A C53A -61.7(12) . . . . ?
C55A C47A C48A C49A 162.4(8) . . . . ?
C27A C26A C25A C24A -2.0(12) . . . . ?
C4 C3 C2 C1 -0.2(13) . . . . ?
C4 C7 C8 C9 -173.6(7) . . . . ?
C4 C5 C6 C1 -1.4(12) . . . . ?
C48A C47A C46A O5A -110.6(9) . . . . ?
C48A C47A C46A C51A 68.5(8) . . . . ?
C48A C47A C52A C54A -170.3(7) . . . . ?
C48A C47A C52A C50A -52.8(7) . . . . ?
C48A C47A C52A C53A 65.6(10) . . . . ?
C42 C43 C44 F10 56.8(18) . . . . ?
C42 C43 C44 F11 -63.5(17) . . . . ?
C42 C43 C44 C45 170.3(12) . . . . ?
C42 C51 C46 O5 7(2) . . . . ?
C42 C51 C46 C47 175.7(15) . . . . ?
C42 C51 C50 C52 -145.5(19) . . . . ?
C42 C51 C50 C49 112(2) . . . . ?
F13 C45 C44 F10 179.3(13) . . . . ?
F13 C45 C44 F11 -58.6(16) . . . . ?
F13 C45 C44 C43 68.5(19) . . . . ?
C24 C25 C26 C27 2.7(11) . . . . ?
C5A C4A C7A C8A -11.6(12) . . . . ?
C5A C4A C3A C2A -0.2(12) . . . . ?
C28 C29 C30 F3 68.6(7) . . . . ?
C28 C29 C30 F4 -49.6(7) . . . . ?
C28 C29 C30 C31 -171.9(6) . . . . ?
C11 C12 C15 O1 -176.5(7) . . . . ?
C11 C12 C15 N4 1.6(10) . . . . ?
C11 C12 C13 C14 -0.3(10) . . . . ?
C25A C26A C27A N3A 2.7(11) . . . . ?
C16 N2 N4 C15 -131.3(6) . . . . ?
C16 N2 C22 C23 172.0(6) . . . . ?
C16 C17 C21 C20 -172.0(7) . . . . ?
C35A C36A C38A C33A 57.3(6) . . . . ?
C35A C36A C38A C39A 174.6(6) . . . . ?
C35A C36A C38A C40A -61.2(8) . . . . ?
C35A C34A C33A C41A 162.3(6) . . . . ?
C35A C34A C33A C32A -72.4(7) . . . . ?
C35A C34A C33A C38A 30.9(7) . . . . ?
F12 C45 C44 F10 60.7(17) . . . . ?
F12 C45 C44 F11 -177.2(14) . . . . ?
F12 C45 C44 C43 -50(2) . . . . ?
C47 C48 C49 C50 2.8(14) . . . . ?
C44 C43 C42 O4 -111.4(17) . . . . ?
C44 C43 C42 C51 81(2) . . . . ?
C55 C47 C52 C53 59(2) . . . . ?
C55 C47 C52 C50 173(2) . . . . ?
C55 C47 C52 C54 -63(3) . . . . ?
C55 C47 C48 C49 161.3(17) . . . . ?
C50 C51 C46 O5 -172.5(11) . . . . ?
C50 C51 C46 C47 -3.6(15) . . . . ?
C50 C51 C42 O4 174.8(16) . . . . ?
C50 C51 C42 C43 -19(3) . . . . ?
C19 C20 C21 C17 -0.3(11) . . . . ?
C6 C5 C4 C3 0.6(11) . . . . ?
C6 C5 C4 C7 -175.3(7) . . . . ?
C52 C47 C48 C49 31.0(12) . . . . ?
C52 C50 C49 C48 -36.5(13) . . . . ?
C49A C50A C52A C54A 173.3(7) . . . . ?
C49A C50A C52A C47A 56.1(7) . . . . ?
C49A C50A C52A C53A -62.0(9) . . . . ?
C48 C47 C52 C53 -169.6(13) . . . . ?
C48 C47 C52 C50 -55.0(15) . . . . ?
C48 C47 C52 C54 69.0(17) . . . . ?
C49 C50 C52 C53 174.6(12) . . . . ?
C49 C50 C52 C47 55.6(14) . . . . ?
C49 C50 C52 C54 -66(2) . . . . ?
C65A C60 C114 C46 -60.5(15) . . . . ?
C65A C60 C114 C72 -172.6(14) . . . . ?
C65A C60 C114 C95 60(3) . . . . ?
C62 C60 C114 C46 53.1(14) . . . . ?
C62 C60 C114 C72 -59.0(15) . . . . ?
C62 C60 C114 C95 173(2) . . . . ?
C60 C62 C61 C72 -39.2(12) . . . . ?
C60 C62 C69A C46 25.0(19) . . . . ?
C60 C62 C69A C91A -141(2) . . . . ?
C61 C62 C60 C65A 176.5(12) . . . . ?
C61 C62 C60 C114 59.4(13) . . . . ?
C61 C62 C60 C1B -63.5(18) . . . . ?
C61 C62 C69A C46 -79.4(13) . . . . ?
C61 C62 C69A C91A 115(2) . . . . ?
C61 C72 C114 C46 -67.7(13) . . . . ?
C61 C72 C114 C60 34.2(13) . . . . ?
C61 C72 C114 C95 164(2) . . . . ?
C114 C46 C69A C62 11.3(16) . . . . ?
C114 C46 C69A C91A -180.0(15) . . . . ?
C114 C72 C61 C62 2.2(13) . . . . ?
C1B C60 C114 C46 174.6(14) . . . . ?
C1B C60 C114 C72 62.5(17) . . . . ?
C1B C60 C114 C95 -65(3) . . . . ?
F24A C61A C58 F27A -80.9(15) . . . . ?
F24A C61A C58 C64 32.7(16) . . . . ?
F24A C61A C58 F18 174.6(15) . . . . ?
F24A C61A C91A O4 69.5(19) . . . . ?
F24A C61A C91A C69A -115.6(18) . . . . ?
F30 C61A C58 F27A -165.5(14) . . . . ?
F30 C61A C58 C64 -52.0(14) . . . . ?
F30 C61A C58 F18 90.0(15) . . . . ?
F30 C61A C91A O4 176.4(13) . . . . ?
F30 C61A C91A C69A -9(2) . . . . ?
F19 C64 C58 F27A -116.5(18) . . . . ?
F19 C64 C58 C61A 141.4(17) . . . . ?
F19 C64 C58 F18 16(3) . . . . ?
C61A C91A C69A C46 -173.9(13) . . . . ?
C61A C91A C69A C62 -10(3) . . . . ?
F31A C64 C58 F27A 130(3) . . . . ?
F31A C64 C58 C61A 28(4) . . . . ?
F31A C64 C58 F18 -98(4) . . . . ?
F20 C64 C58 F27A -8(2) . . . . ?
F20 C64 C58 C61A -109.7(19) . . . . ?
F20 C64 C58 F18 125(2) . . . . ?
C58 C61A C91A O4 -66(2) . . . . ?
C58 C61A C91A C69A 109(2) . . . . ?
C91A C61A C58 F27A 62(2) . . . . ?
C91A C61A C58 C64 175.2(14) . . . . ?
C91A C61A C58 F18 -43(2) . . . . ?
C69A C46 C114 C60 -41.7(14) . . . . ?
C69A C46 C114 C72 62.6(15) . . . . ?
C69A C46 C114 C95 -166.9(19) . . . . ?
C69A C62 C60 C65A 67.6(17) . . . . ?
C69A C62 C60 C114 -49.4(18) . . . . ?
C69A C62 C60 C1B -172.3(17) . . . . ?
C69A C62 C61 C72 69.5(12) . . . . ?
F32A C59 C65 F23A -69.5(13) . . . . ?
F32A C59 C65 F26 -179.0(11) . . . . ?
F32A C59 C65 C66 50.0(15) . . . . ?
C59 C65 C66 F19A -61.8(18) . . . . ?
C59 C65 C66 F25A 68.7(17) . . . . ?
C59 C65 C66 F21 -174.9(12) . . . . ?
F24 C59 C65 F23A 178.5(10) . . . . ?
F24 C59 C65 F26 69.0(13) . . . . ?
F24 C59 C65 C66 -62.0(14) . . . . ?
F23A C65 C66 F19A 49.3(19) . . . . ?
F23A C65 C66 F25A 179.7(14) . . . . ?
F23A C65 C66 F21 -63.8(16) . . . . ?
F26 C65 C66 F19A 170.1(16) . . . . ?
F26 C65 C66 F25A -59.5(19) . . . . ?
F26 C65 C66 F21 57.0(17) . . . . ?
F30A C30A C29A F2A -135.0(14) . . . . ?
F30A C30A C29A F1A 112.7(14) . . . . ?
F30A C30A C29A C28A -8.5(15) . . . . ?
F30A C30A C31A F7A -13(2) . . . . ?
F30A C30A C31A F5A -141.8(17) . . . . ?
F30A C30A C31A F6A 104.6(18) . . . . ?
F22 C30A C29A F2A -51.2(16) . . . . ?
F22 C30A C29A F1A -163.5(15) . . . . ?
F22 C30A C29A C28A 75.3(16) . . . . ?
F22 C30A C31A F7A -93.8(14) . . . . ?
F22 C30A C31A F5A 137.2(14) . . . . ?
F22 C30A C31A F6A 23.6(15) . . . . ?

_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 2.188
_oxdiff_exptl_absorpt_empirical_full_min 0.604
