#------------------------------------------------------------------------------
#$Date: 2023-01-14 03:45:21 +0200 (Sat, 14 Jan 2023) $
#$Revision: 280341 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/61/7246135.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7246135
loop_
_publ_author_name
'Hou, Ziting'
'Huang, Yanji'
'Ruan, Yushan'
'Xu, Han'
'Tan, Yu'
'Lin, Li-Rong'
'Wu, Zhen-yi'
_publ_section_title
;
 Reversible trans-to-cis photoisomerization and irreversible
 photocyclization reactions of a Co-coordinated stilbene derivative on
 chiral di-β-diketonate lanthanide complexes
;
_journal_issue                   4
_journal_name_full               'RSC Advances'
_journal_page_first              2269
_journal_page_last               2282
_journal_paper_doi               10.1039/D2RA07133A
_journal_volume                  13
_journal_year                    2023
_chemical_absolute_configuration ad
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-16
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-09-16 deposited with the CCDC.	2023-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.312(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.7500(6)
_cell_length_b                   20.1395(5)
_cell_length_c                   20.6309(4)
_cell_measurement_reflns_used    17836
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.1910
_cell_measurement_theta_min      2.6840
_cell_volume                     11735.0(5)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.568
_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
_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_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_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0580
_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
_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_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra07133a2.cif
_cod_data_source_block           exp_9694_auto
_cod_original_cell_volume        11735.0(4)
_cod_database_code               7246135
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'La F18 O15 C60 N12'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.351
_shelx_estimated_absorpt_t_min   0.177
_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)
;
_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
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'
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 . . .
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'
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_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_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) . . . . ?
