# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_compound11
_database_code_depnum_ccdc_archive 'CCDC 2161848'
loop_
_audit_author_name
_audit_author_address
'Wenshan ren  wenshan'
;southwest university
China
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2018-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H126 La3 P7, C7 H8'
_chemical_formula_sum            'C85 H134 La3 P7'
_chemical_formula_weight         1789.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 B1 La1 P1'
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'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.7718(3)
_cell_length_b                   14.8165(5)
_cell_length_c                   22.3328(8)
_cell_angle_alpha                74.861(3)
_cell_angle_beta                 81.924(2)
_cell_angle_gamma                68.345(3)
_cell_volume                     4379.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16935
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8550
_cell_measurement_theta_min      4.2600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38478
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.107
_diffrn_reflns_theta_min         3.464
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00 -58.00   1.00    4.79    --  -37.03 -19.00  60.00   36
  2  ω   -106.00 -57.00   1.00    4.79    --  -37.03 -19.00 -30.00   49
  3  ω    -63.00   5.00   1.00    4.79    --  -37.03  77.00 -90.00   68
  4  ω    -37.00  -9.00   1.00    4.79    --  -37.03 -19.00  60.00   28
  5  ω    -34.00  -8.00   1.00    4.79    --  -37.03 -19.00 -30.00   26
  6  ω     48.00  75.00   1.00    4.79    --   37.03-126.00-180.00   27
  7  ω     26.00  89.00   1.00    4.79    --   37.03-126.00-150.00   63
  8  ω     74.00 103.00   1.00    4.79    --   37.03   0.00 -90.00   29
  9  ω      1.00  70.00   1.00    4.79    --   37.03 -99.00 -30.00   69
 10  ω     18.00  49.00   1.00    4.79    --   37.03  19.00  60.00   31
 11  ω     31.00  56.00   1.00    4.79    --   37.03-126.00 -90.00   25
 12  ω    -32.00  54.00   1.00    4.79    --   37.03   0.00 -90.00   86
 13  ω     34.00  61.00   1.00    4.79    --   37.03-126.00 -30.00   27
 14  ω     27.00  56.00   1.00    4.79    --   37.03 -38.00 -60.00   29
 15  ω    -33.00  13.00   1.00    4.79    --   37.03 -19.00-120.00   46
 16  ω     39.00  75.00   1.00    4.79    --   37.03 -99.00  30.00   36
 17  ω     72.00  97.00   1.00    4.79    --   37.03  19.00  60.00   25
 18  ω      9.00  53.00   1.00    4.79    --   37.03 -57.00   0.00   44
 19  ω    -18.00  27.00   1.00    4.79    --   37.03 -57.00-150.00   45
 20  ω     18.00  78.00   1.00    4.79    --   37.03  38.00 150.00   60
 21  ω     63.00  90.00   1.00    4.79    --   37.03-126.00 -30.00   27
 22  ω     43.00 122.00   1.00   19.19    --  110.47 -45.00 -60.00   79
 23  ω     86.00 138.00   1.00   19.19    --  110.47 178.00   0.00   52
 24  ω     60.00 106.00   1.00   19.19    --  110.47 -95.00  30.00   46
 25  ω     73.00 116.00   1.00   19.19    --  110.47-112.00-150.00   43
 26  ω    101.00 131.00   1.00   19.19    --  110.47 -30.00 -90.00   30
 27  ω     89.00 155.00   1.00   19.19    --  110.47  30.00 -90.00   66
 28  ω     77.00 109.00   1.00   19.19    --  110.47 -95.00 120.00   32
 29  ω     99.00 178.00   1.00   19.19    --  110.47  45.00   0.00   79
 30  ω     42.00  68.00   1.00   19.19    --  110.47 -30.00 -90.00   26
 31  ω    130.00 171.00   1.00   19.19    --  110.47  45.00  90.00   41
 32  ω     62.00 108.00   1.00   19.19    --  110.47 -95.00  60.00   46
 33  ω     83.00 109.00   1.00   19.19    --  110.47 -95.00-120.00   26
 34  ω     83.00 109.00   1.00   19.19    --  110.47 -95.00 -60.00   26
 35  ω    115.00 169.00   1.00   19.19    --  110.47 112.00 -60.00   54
 36  ω     73.00 128.00   1.00   19.19    --  110.47 -61.00  30.00   55
 37  ω    105.00 176.00   1.00   19.19    --  110.47 112.00  90.00   71
 38  ω     92.00 177.00   1.00   19.19    --  110.47  61.00 -30.00   85
 39  ω    101.00 178.00   1.00   19.19    --  110.47  77.00-150.00   77
 40  ω     44.00 129.00   1.00   19.19    --  110.47 -61.00-180.00   85
 41  ω     54.00 114.00   1.00   19.19    --  110.47 -30.00  30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0152718000
_diffrn_orient_matrix_UB_12      -0.0049215000
_diffrn_orient_matrix_UB_13      0.0677644000
_diffrn_orient_matrix_UB_21      0.0106861000
_diffrn_orient_matrix_UB_22      -0.1110392000
_diffrn_orient_matrix_UB_23      0.0177048000
_diffrn_orient_matrix_UB_31      0.1107876000
_diffrn_orient_matrix_UB_32      -0.0291661000
_diffrn_orient_matrix_UB_33      -0.0146215000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13908
_reflns_number_total             17187
_reflns_odcompleteness_completeness 99.93
_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 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.967
_refine_diff_density_min         -1.659
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         17187
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.037
_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)+(0.0690P)²+6.8410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1341
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C82) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C85)
\\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C83) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C79) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C5) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01
Uanis(C81) = Uanis(C80) = Uanis(C85) = Uanis(C84) = Uanis(C83) = Uanis(C82)
3. Others
 Sof(La2A)=1-FVAR(1)
 Sof(La2)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C8(H8), C66(H66), C73(H73), C1(H1), C20(H20), C40(H40), C21(H21),
 C46(H46), C7(H7), C47(H47), C72(H72), C33(H33), C53(H53), C27(H27), C34(H34),
 C81(H81), C82(H82), C83(H83), C84(H84), C85(H85), C60(H60), C59(H59)
4.b Fitted hexagon refined as free rotating group:
 C81(C82,C83,C84,C85,C80)
4.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C30(H30A,H30B,H30C), C4(H4A,H4B,
 H4C), C43(H43A,H43B,H43C), C26(H26A,H26B,H26C), C52(H52A,H52B,H52C), C24(H24A,
 H24B,H24C), C51(H51A,H51B,H51C), C18(H18A,H18B,H18C), C11(H11A,H11B,H11C),
 C25(H25A,H25B,H25C), C63(H63A,H63B,H63C), C69(H69A,H69B,H69C), C78(H78A,H78B,
 H78C), C65(H65A,H65B,H65C), C56(H56A,H56B,H56C), C64(H64A,H64B,H64C), C17(H17A,
 H17B,H17C), C31(H31A,H31B,H31C), C38(H38A,H38B,H38C), C76(H76A,H76B,H76C),
 C6(H6A,H6B,H6C), C71(H71A,H71B,H71C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C57(H57A,H57B,H57C), C77(H77A,H77B,H77C), C37(H37A,H37B,
 H37C), C70(H70A,H70B,H70C), C19(H19A,H19B,H19C), C50(H50A,H50B,H50C), C32(H32A,
 H32B,H32C), C39(H39A,H39B,H39C), C58(H58A,H58B,H58C), C79(H79A,H79B,H79C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.09282(2) 0.77771(2) 0.65336(2) 0.03779(8) Uani 1 1 d . . . . .
La2 La 0.50731(12) 0.66378(8) 0.76127(18) 0.0359(4) Uani 0.892(15) 1 d . . P A
1
La3 La 0.32153(2) 0.33169(2) 0.78603(2) 0.04293(9) Uani 1 1 d . . . . .
P3 P 0.42043(9) 0.49368(9) 0.77679(6) 0.0388(3) Uani 1 1 d . . . . .
P2 P 0.29498(10) 0.73144(10) 0.70699(6) 0.0396(3) Uani 1 1 d . . . . .
P4 P 0.20262(10) 0.54979(10) 0.71794(7) 0.0424(3) Uani 1 1 d . . . . .
P7 P 0.16984(10) 0.58614(11) 0.80861(7) 0.0452(3) Uani 1 1 d . . . . .
P5 P 0.22705(10) 0.70903(10) 0.80046(7) 0.0434(3) Uani 1 1 d . . . . .
P1 P 0.33943(10) 0.57935(10) 0.69352(6) 0.0393(3) Uani 1 1 d . . . . .
P6 P 0.31289(11) 0.55375(11) 0.84706(6) 0.0431(3) Uani 1 1 d . . . . .
C15 C 0.0139(4) 0.9644(4) 0.6896(3) 0.0469(13) Uani 1 1 d . . . . .
C42 C 0.6375(4) 0.4658(4) 0.9040(3) 0.0440(12) Uani 1 1 d . . . . .
C3 C 0.2699(4) 0.7840(5) 0.4993(3) 0.0501(14) Uani 1 1 d . . . . .
C14 C 0.0027(4) 0.8944(4) 0.7451(3) 0.0438(12) Uani 1 1 d . . . . .
H14 H 0.035893 0.877773 0.781112 0.053 Uiso 1 1 calc R . . . .
C8 C 0.0037(5) 0.8395(4) 0.5407(3) 0.0505(14) Uani 1 1 d . . . . .
H8 H -0.060605 0.882360 0.542593 0.061 Uiso 1 1 calc R . . . .
C28 C 0.6389(4) 0.6040(4) 0.6574(3) 0.0428(12) Uani 1 1 d . . . . .
C67 C 0.2536(5) 0.2694(5) 0.9128(3) 0.0552(15) Uani 1 1 d . . . . .
C44 C 0.7011(5) 0.4165(5) 0.8539(3) 0.0633(17) Uani 1 1 d . . . . .
H44A H 0.731872 0.346542 0.871006 0.095 Uiso 1 1 calc GR . . . .
H44B H 0.750198 0.446107 0.838431 0.095 Uiso 1 1 calc GR . . . .
H44C H 0.661698 0.425751 0.820632 0.095 Uiso 1 1 calc GR . . . .
C16 C 0.0685(5) 1.0372(4) 0.6795(3) 0.0526(15) Uani 1 1 d . . . . .
C48 C 0.4776(4) 0.7395(4) 0.8696(3) 0.0450(12) Uani 1 1 d . . . . .
C2 C 0.1714(4) 0.7816(4) 0.5266(2) 0.0428(12) Uani 1 1 d . . . . .
C66 C 0.1674(5) 0.3363(5) 0.8814(3) 0.0525(14) Uani 1 1 d . . . . .
H66 H 0.131004 0.399091 0.888484 0.063 Uiso 1 1 calc R . . . .
C36 C 0.5371(4) 0.8854(5) 0.6309(3) 0.0514(14) Uani 1 1 d . . . . .
C45 C 0.5614(4) 0.4141(4) 0.9279(3) 0.0493(13) Uani 1 1 d . . . . .
H45A H 0.523681 0.421586 0.894152 0.074 Uiso 1 1 calc GR . . . .
H45B H 0.519076 0.444164 0.959513 0.074 Uiso 1 1 calc GR . . . .
H45C H 0.594282 0.344509 0.944998 0.074 Uiso 1 1 calc GR . . . .
C73 C 0.2206(5) 0.2011(5) 0.8401(4) 0.0586(16) Uani 1 1 d . . . . .
H73 H 0.225833 0.156761 0.815974 0.070 Uiso 1 1 calc R . . . .
C30 C 0.7528(5) 0.5049(6) 0.5877(3) 0.0607(17) Uani 1 1 d . . . . .
H30A H 0.732512 0.562071 0.553885 0.091 Uiso 1 1 calc GR . . . .
H30B H 0.769287 0.445264 0.572838 0.091 Uiso 1 1 calc GR . . . .
H30C H 0.808737 0.504326 0.605304 0.091 Uiso 1 1 calc GR . . . .
C22 C -0.0669(4) 0.8545(4) 0.7370(3) 0.0455(12) Uani 1 1 d . . . . .
C49 C 0.3931(5) 0.8304(4) 0.8799(3) 0.0530(15) Uani 1 1 d . . . . .
C68 C 0.2943(6) 0.2776(6) 0.9691(3) 0.069(2) Uani 1 1 d . . . . .
C23 C -0.1120(4) 0.7896(5) 0.7859(3) 0.0512(14) Uani 1 1 d . . . . .
C1 C 0.1379(4) 0.7000(4) 0.5431(3) 0.0461(13) Uani 1 1 d . . . . .
H1 H 0.177842 0.633440 0.548263 0.055 Uiso 1 1 calc R . . . .
C41 C 0.5872(4) 0.5774(4) 0.8800(3) 0.0412(11) Uani 1 1 d . . . . .
C20 C -0.0488(4) 0.9661(4) 0.6468(3) 0.0496(14) Uani 1 1 d . . . . .
H20 H -0.057178 1.005568 0.606622 0.060 Uiso 1 1 calc R . . . .
C62 C 0.5904(4) 0.1540(4) 0.7898(3) 0.0497(14) Uani 1 1 d . . . . .
C74 C 0.1453(4) 0.2944(4) 0.8386(3) 0.0479(13) Uani 1 1 d . . . . .
C40 C 0.4912(4) 0.6368(4) 0.8926(3) 0.0429(12) Uani 1 1 d . . . . .
H40 H 0.442900 0.612344 0.913311 0.051 Uiso 1 1 calc R . . A .
C4 C 0.2699(5) 0.7980(7) 0.4294(3) 0.074(2) Uani 1 1 d . . . . .
H4A H 0.251422 0.747260 0.420518 0.111 Uiso 1 1 calc GR . . . .
H4B H 0.333981 0.793062 0.411317 0.111 Uiso 1 1 calc GR . . . .
H4C H 0.224214 0.862466 0.412076 0.111 Uiso 1 1 calc GR . . . .
C21 C -0.0965(4) 0.8980(5) 0.6751(3) 0.0518(14) Uani 1 1 d . . . . .
H21 H -0.140387 0.883779 0.656222 0.062 Uiso 1 1 calc R . . . .
C43 C 0.6978(5) 0.4510(5) 0.9582(3) 0.0612(17) Uani 1 1 d . . . . .
H43A H 0.727688 0.381007 0.975658 0.092 Uiso 1 1 calc GR . . . .
H43B H 0.656175 0.482738 0.989407 0.092 Uiso 1 1 calc GR . . . .
H43C H 0.747509 0.479999 0.943715 0.092 Uiso 1 1 calc GR . . . .
C29 C 0.6714(6) 0.5094(6) 0.6364(3) 0.0672(19) Uani 1 1 d . . . . .
C26 C -0.0679(5) 0.7616(5) 0.8488(3) 0.0603(17) Uani 1 1 d . . . . .
H26A H 0.001252 0.728353 0.844652 0.090 Uiso 1 1 calc GR . . . .
H26B H -0.096313 0.717845 0.877917 0.090 Uiso 1 1 calc GR . . . .
H26C H -0.081030 0.820778 0.863459 0.090 Uiso 1 1 calc GR . . . .
C52 C 0.3103(5) 0.8010(5) 0.9190(4) 0.0638(18) Uani 1 1 d . . . . .
H52A H 0.288510 0.764372 0.898023 0.096 Uiso 1 1 calc GR . . . .
H52B H 0.257128 0.860091 0.924647 0.096 Uiso 1 1 calc GR . . . .
H52C H 0.333324 0.760252 0.958706 0.096 Uiso 1 1 calc GR . . . .
C24 C -0.2216(4) 0.8468(5) 0.7945(4) 0.0614(17) Uani 1 1 d . . . . .
H24A H -0.230725 0.904753 0.809494 0.092 Uiso 1 1 calc GR . . . .
H24B H -0.251100 0.804415 0.823877 0.092 Uiso 1 1 calc GR . . . .
H24C H -0.251401 0.866820 0.755337 0.092 Uiso 1 1 calc GR . . . .
C46 C 0.6344(4) 0.6445(5) 0.8470(3) 0.0532(15) Uani 1 1 d . . . . .
H46 H 0.699200 0.626680 0.832303 0.064 Uiso 1 1 calc R . . A .
C51 C 0.3543(6) 0.8984(5) 0.8176(4) 0.0677(19) Uani 1 1 d . . . . .
H51A H 0.406223 0.915932 0.792377 0.102 Uiso 1 1 calc GR . . . .
H51B H 0.303049 0.957853 0.824751 0.102 Uiso 1 1 calc GR . . . .
H51C H 0.329425 0.864152 0.796713 0.102 Uiso 1 1 calc GR . . . .
C18 C 0.1342(7) 1.0345(7) 0.6205(4) 0.082(2) Uani 1 1 d . . . . .
H18A H 0.180237 0.968205 0.622779 0.123 Uiso 1 1 calc GR . . . .
H18B H 0.168458 1.079890 0.616180 0.123 Uiso 1 1 calc GR . . . .
H18C H 0.095152 1.053874 0.585202 0.123 Uiso 1 1 calc GR . . . .
C54 C 0.3952(4) 0.2691(4) 0.6716(3) 0.0432(12) Uani 1 1 d . . . . .
C7 C 0.0868(4) 0.8683(4) 0.5274(3) 0.0483(13) Uani 1 1 d . . . . .
H7 H 0.086396 0.933168 0.520242 0.058 Uiso 1 1 calc R . . . .
C75 C 0.0539(5) 0.3312(5) 0.8028(3) 0.0577(16) Uani 1 1 d . . . . .
C47 C 0.5674(5) 0.7422(5) 0.8402(3) 0.0559(15) Uani 1 1 d . . . . .
H47 H 0.580417 0.799633 0.819533 0.067 Uiso 1 1 calc R . . A .
C9 C 0.0348(4) 0.7341(4) 0.5506(2) 0.0409(11) Uani 1 1 d . . . . .
C11 C -0.0207(6) 0.6426(6) 0.4945(4) 0.073(2) Uani 1 1 d . . . . .
H11A H -0.035442 0.700367 0.460678 0.109 Uiso 1 1 calc GR . . . .
H11B H -0.065256 0.608378 0.495994 0.109 Uiso 1 1 calc GR . . . .
H11C H 0.044809 0.598828 0.488528 0.109 Uiso 1 1 calc GR . . . .
C72 C 0.2868(5) 0.1870(5) 0.8849(3) 0.0608(17) Uani 1 1 d . . . . .
H72 H 0.343352 0.131928 0.894352 0.073 Uiso 1 1 calc R . . . .
C25 C -0.1002(5) 0.6946(5) 0.7649(4) 0.0615(17) Uani 1 1 d . . . . .
H25A H -0.132870 0.712711 0.727038 0.092 Uiso 1 1 calc GR . . . .
H25B H -0.128328 0.653444 0.796522 0.092 Uiso 1 1 calc GR . . . .
H25C H -0.032213 0.658513 0.758201 0.092 Uiso 1 1 calc GR . . . .
C33 C 0.6909(5) 0.6219(5) 0.7001(3) 0.0537(14) Uani 1 1 d . . . . .
H33 H 0.738996 0.573308 0.725377 0.064 Uiso 1 1 calc R . . A .
C63 C 0.6808(5) 0.1236(5) 0.7467(3) 0.0641(18) Uani 1 1 d . . . . .
H63A H 0.675845 0.076922 0.725594 0.096 Uiso 1 1 calc GR . . . .
H63B H 0.737920 0.093070 0.770653 0.096 Uiso 1 1 calc GR . . . .
H63C H 0.685468 0.181564 0.716724 0.096 Uiso 1 1 calc GR . . . .
C69 C 0.2236(8) 0.3685(7) 0.9934(4) 0.089(3) Uani 1 1 d . . . . .
H69A H 0.216051 0.428079 0.961477 0.133 Uiso 1 1 calc GR . . . .
H69B H 0.249514 0.373238 1.029099 0.133 Uiso 1 1 calc GR . . . .
H69C H 0.161390 0.360590 1.004747 0.133 Uiso 1 1 calc GR . . . .
C61 C 0.5009(5) 0.1932(5) 0.7529(3) 0.0549(15) Uani 1 1 d . . . . .
C78 C -0.0127(6) 0.4337(6) 0.8121(5) 0.094(3) Uani 1 1 d . . . . .
H78A H -0.023648 0.431994 0.855702 0.141 Uiso 1 1 calc GR . . . .
H78B H -0.073954 0.451556 0.793961 0.141 Uiso 1 1 calc GR . . . .
H78C H 0.017410 0.482101 0.792463 0.141 Uiso 1 1 calc GR . . . .
C65 C 0.5994(6) 0.2323(6) 0.8201(4) 0.075(2) Uani 1 1 d . . . . .
H65A H 0.660050 0.205657 0.840365 0.112 Uiso 1 1 calc GR . . . .
H65B H 0.546282 0.248750 0.850171 0.112 Uiso 1 1 calc GR . . . .
H65C H 0.597558 0.291198 0.788797 0.112 Uiso 1 1 calc GR . . . .
C56 C 0.4025(6) 0.2430(5) 0.5664(3) 0.0613(17) Uani 1 1 d . . . . .
H56A H 0.471569 0.210548 0.570415 0.092 Uiso 1 1 calc GR . . . .
H56B H 0.389441 0.276740 0.523876 0.092 Uiso 1 1 calc GR . . . .
H56C H 0.371093 0.194245 0.579251 0.092 Uiso 1 1 calc GR . . . .
C64 C 0.5904(5) 0.0630(5) 0.8421(4) 0.074(2) Uani 1 1 d . . . . .
H64A H 0.584150 0.012757 0.824838 0.111 Uiso 1 1 calc GR . . . .
H64B H 0.536711 0.082598 0.871257 0.111 Uiso 1 1 calc GR . . . .
H64C H 0.650512 0.036626 0.862941 0.111 Uiso 1 1 calc GR . . . .
C53 C 0.4781(5) 0.2702(5) 0.6997(3) 0.0595(16) Uani 1 1 d . . . . .
H53 H 0.510663 0.315231 0.684527 0.071 Uiso 1 1 calc R . . . .
C17 C -0.0062(6) 1.1417(5) 0.6758(5) 0.082(3) Uani 1 1 d . . . . .
H17A H -0.046172 1.159575 0.641191 0.123 Uiso 1 1 calc GR . . . .
H17B H 0.026976 1.188351 0.670386 0.123 Uiso 1 1 calc GR . . . .
H17C H -0.046488 1.143169 0.713457 0.123 Uiso 1 1 calc GR . . . .
C31 C 0.6946(8) 0.4175(6) 0.6868(4) 0.092(3) Uani 1 1 d . . . . .
H31A H 0.750320 0.410561 0.707539 0.138 Uiso 1 1 calc GR . . . .
H31B H 0.708690 0.360680 0.669473 0.138 Uiso 1 1 calc GR . . . .
H31C H 0.639776 0.421920 0.716093 0.138 Uiso 1 1 calc GR . . . .
C10 C -0.0310(5) 0.6752(5) 0.5563(3) 0.0522(14) Uani 1 1 d . . . . .
C38 C 0.4286(6) 0.9259(6) 0.6317(6) 0.101(3) Uani 1 1 d . . . . .
H38A H 0.406483 0.898539 0.604525 0.152 Uiso 1 1 calc GR . . . .
H38B H 0.406732 0.997250 0.617796 0.152 Uiso 1 1 calc GR . . . .
H38C H 0.402777 0.908187 0.673153 0.152 Uiso 1 1 calc GR . . . .
C76 C -0.0026(6) 0.2598(6) 0.8260(4) 0.0702(19) Uani 1 1 d . . . . .
H76A H 0.038362 0.194172 0.821526 0.105 Uiso 1 1 calc GR . . . .
H76B H -0.059131 0.282191 0.802045 0.105 Uiso 1 1 calc GR . . . .
H76C H -0.022505 0.258258 0.868916 0.105 Uiso 1 1 calc GR . . . .
C6 C 0.3488(5) 0.6862(8) 0.5232(4) 0.106(4) Uani 1 1 d . . . . .
H6A H 0.350130 0.674572 0.567499 0.159 Uiso 1 1 calc GR . . . .
H6B H 0.410737 0.688485 0.504440 0.159 Uiso 1 1 calc GR . . . .
H6C H 0.335896 0.633177 0.513019 0.159 Uiso 1 1 calc GR . . . .
C71 C 0.3917(6) 0.2925(6) 0.9530(4) 0.078(2) Uani 1 1 d . . . . .
H71A H 0.439489 0.233507 0.942546 0.117 Uiso 1 1 calc GR . . . .
H71B H 0.411954 0.305275 0.988043 0.117 Uiso 1 1 calc GR . . . .
H71C H 0.385521 0.348191 0.918230 0.117 Uiso 1 1 calc GR . . . .
C5 C 0.2924(9) 0.8658(9) 0.5136(6) 0.122(4) Uani 1 1 d . U . . .
H5A H 0.249316 0.928921 0.492171 0.183 Uiso 1 1 calc GR . . . .
H5B H 0.358670 0.859610 0.500298 0.183 Uiso 1 1 calc GR . . . .
H5C H 0.283722 0.861533 0.557515 0.183 Uiso 1 1 calc GR . . . .
C12 C -0.0032(6) 0.5830(5) 0.6102(4) 0.076(2) Uani 1 1 d . . . . .
H12A H 0.063729 0.542680 0.604194 0.115 Uiso 1 1 calc GR . . . .
H12B H -0.044148 0.544921 0.611589 0.115 Uiso 1 1 calc GR . . . .
H12C H -0.011898 0.603644 0.648564 0.115 Uiso 1 1 calc GR . . . .
C13 C -0.1381(5) 0.7360(6) 0.5660(4) 0.070(2) Uani 1 1 d . . . . .
H13A H -0.149071 0.750275 0.606539 0.106 Uiso 1 1 calc GR . . . .
H13B H -0.177562 0.698777 0.562758 0.106 Uiso 1 1 calc GR . . . .
H13C H -0.155103 0.797434 0.535032 0.106 Uiso 1 1 calc GR . . . .
C27 C 0.5696(5) 0.7005(5) 0.6323(3) 0.0589(16) Uani 1 1 d . . . . .
H27 H 0.523098 0.711591 0.604616 0.071 Uiso 1 1 calc R . . A .
C57 C 0.2524(6) 0.3642(7) 0.6036(4) 0.079(2) Uani 1 1 d . . . . .
H57A H 0.225179 0.312145 0.616542 0.119 Uiso 1 1 calc GR . . . .
H57B H 0.236257 0.398864 0.561624 0.119 Uiso 1 1 calc GR . . . .
H57C H 0.226273 0.410179 0.630341 0.119 Uiso 1 1 calc GR . . . .
C35 C 0.5800(5) 0.7742(4) 0.6542(3) 0.0529(15) Uani 1 1 d . . . . .
C77 C 0.0776(6) 0.3389(7) 0.7333(4) 0.082(2) Uani 1 1 d . . . . .
H77A H 0.100455 0.393639 0.716233 0.122 Uiso 1 1 calc GR . . . .
H77B H 0.019953 0.349806 0.713115 0.122 Uiso 1 1 calc GR . . . .
H77C H 0.127261 0.278117 0.726749 0.122 Uiso 1 1 calc GR . . . .
C37 C 0.5813(7) 0.9130(6) 0.5654(4) 0.085(3) Uani 1 1 d . . . . .
H37A H 0.560171 0.885891 0.537630 0.128 Uiso 1 1 calc GR . . . .
H37B H 0.651149 0.886084 0.566193 0.128 Uiso 1 1 calc GR . . . .
H37C H 0.560307 0.984243 0.551501 0.128 Uiso 1 1 calc GR . . . .
C34 C 0.6572(5) 0.7254(5) 0.6974(3) 0.0533(14) Uani 1 1 d . . . . .
H34 H 0.680631 0.756665 0.719526 0.064 Uiso 1 1 calc R . . A .
C70 C 0.3031(8) 0.1857(7) 1.0206(4) 0.098(3) Uani 1 1 d . . . . .
H70A H 0.241617 0.175317 1.028059 0.147 Uiso 1 1 calc GR . . . .
H70B H 0.320964 0.194536 1.057743 0.147 Uiso 1 1 calc GR . . . .
H70C H 0.352134 0.128737 1.008513 0.147 Uiso 1 1 calc GR . . . .
C19 C 0.1333(6) 1.0122(5) 0.7336(4) 0.068(2) Uani 1 1 d . . . . .
H19A H 0.093321 1.018653 0.771167 0.102 Uiso 1 1 calc GR . . . .
H19B H 0.168743 1.057254 0.725414 0.102 Uiso 1 1 calc GR . . . .
H19C H 0.178333 0.944990 0.738228 0.102 Uiso 1 1 calc GR . . . .
C81 C 0.0076(5) 0.9358(7) 0.9176(4) 0.1276(18) Uani 1 1 d . U . . .
H81 H 0.065556 0.921112 0.893444 0.153 Uiso 1 1 calc R . . . .
C82 C -0.0633(7) 1.0302(6) 0.9039(3) 0.1276(18) Uani 1 1 d G U . . .
H82 H -0.052719 1.078704 0.870553 0.153 Uiso 1 1 calc R . . . .
C83 C -0.1499(6) 1.0521(5) 0.9399(4) 0.1276(18) Uani 1 1 d G U . . .
H83 H -0.197310 1.115295 0.930747 0.153 Uiso 1 1 calc R . . . .
C84 C -0.1657(5) 0.9796(7) 0.9897(4) 0.1276(18) Uani 1 1 d G U . . .
H84 H -0.223627 0.994296 1.013833 0.153 Uiso 1 1 calc R . . . .
C85 C -0.0948(7) 0.8852(6) 1.0034(3) 0.1276(18) Uani 1 1 d G U . . .
H85 H -0.105354 0.836705 1.036726 0.153 Uiso 1 1 calc R . . . .
C80 C -0.0082(6) 0.8633(5) 0.9674(4) 0.1276(18) Uani 1 1 d G U . . .
C60 C 0.4289(5) 0.1450(5) 0.7615(4) 0.0630(17) Uani 1 1 d . . . . .
H60 H 0.425471 0.091494 0.793491 0.076 Uiso 1 1 calc R . . . .
C50 C 0.4258(6) 0.8881(5) 0.9156(4) 0.078(2) Uani 1 1 d . . . . .
H50A H 0.443779 0.847906 0.956380 0.117 Uiso 1 1 calc GR . . . .
H50B H 0.373214 0.948761 0.919080 0.117 Uiso 1 1 calc GR . . . .
H50C H 0.480865 0.903644 0.893673 0.117 Uiso 1 1 calc GR . . . .
C32 C 0.5830(6) 0.5096(8) 0.6030(5) 0.104(4) Uani 1 1 d . . . . .
H32A H 0.527071 0.516135 0.631405 0.155 Uiso 1 1 calc GR . . . .
H32B H 0.601051 0.448255 0.589868 0.155 Uiso 1 1 calc GR . . . .
H32C H 0.567662 0.564623 0.567439 0.155 Uiso 1 1 calc GR . . . .
C55 C 0.3632(6) 0.3190(6) 0.6074(4) 0.071(2) Uani 1 1 d . . . . .
C39 C 0.5700(8) 0.9390(7) 0.6707(4) 0.094(3) Uani 1 1 d . . . . .
H39A H 0.541400 1.009866 0.655962 0.141 Uiso 1 1 calc GR . . . .
H39B H 0.639757 0.919562 0.667442 0.141 Uiso 1 1 calc GR . . . .
H39C H 0.549022 0.920383 0.713390 0.141 Uiso 1 1 calc GR . . . .
C59 C 0.3651(6) 0.1947(5) 0.7122(4) 0.0689(19) Uani 1 1 d . . . . .
H59 H 0.310862 0.180116 0.707349 0.083 Uiso 1 1 calc R . . . .
C58 C 0.4051(8) 0.4055(6) 0.5801(4) 0.091(3) Uani 1 1 d . . . . .
H58A H 0.382419 0.452902 0.605923 0.136 Uiso 1 1 calc GR . . . .
H58B H 0.383547 0.437990 0.538828 0.136 Uiso 1 1 calc GR . . . .
H58C H 0.475107 0.378345 0.578943 0.136 Uiso 1 1 calc GR . . . .
C79 C 0.0587(12) 0.7678(12) 0.9796(8) 0.169(6) Uani 1 1 d . U . . .
H79A H 0.098170 0.755237 0.942648 0.254 Uiso 1 1 calc GR . . . .
H79B H 0.024962 0.721034 0.993045 0.254 Uiso 1 1 calc GR . . . .
H79C H 0.099468 0.760476 1.011716 0.254 Uiso 1 1 calc GR . . . .
La2A La 0.4971(7) 0.6572(6) 0.7437(10) 0.027(2) Uani 0.108(15) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 P2 3.1444(14) . ?
La1 P4 3.1915(13) . ?
La1 C15 2.861(5) . ?
La1 C14 2.890(6) . ?
La1 C8 2.783(6) . ?
La1 C2 2.899(5) . ?
La1 C22 2.870(6) . ?
La1 C1 2.879(5) . ?
La1 C20 2.784(5) . ?
La1 C21 2.761(6) . ?
La1 C7 2.782(6) . ?
La1 C9 2.855(5) . ?
La2 P3 3.150(3) . ?
La2 P2 3.229(4) . ?
La2 C28 2.913(6) . ?
La2 C48 2.839(7) . ?
La2 C41 2.837(7) . ?
La2 C40 2.843(7) . ?
La2 C46 2.757(8) . ?
La2 C47 2.742(8) . ?
La2 C33 2.788(6) . ?
La2 C27 2.870(7) . ?
La2 C35 2.843(6) . ?
La2 C34 2.775(6) . ?
La3 P3 3.1910(14) . ?
La3 P4 3.1360(13) . ?
La3 C67 2.898(6) . ?
La3 C66 2.885(6) . ?
La3 C73 2.797(7) . ?
La3 C74 2.885(6) . ?
La3 C54 2.878(5) . ?
La3 C72 2.784(6) . ?
La3 C61 2.829(6) . ?
La3 C53 2.829(6) . ?
La3 C60 2.788(7) . ?
La3 C59 2.782(8) . ?
P3 P1 2.1845(19) . ?
P3 P6 2.183(2) . ?
P3 La2A 2.924(13) . ?
P2 P5 2.184(2) . ?
P2 P1 2.1923(19) . ?
P2 La2A 2.931(16) . ?
P4 P7 2.174(2) . ?
P4 P1 2.189(2) . ?
P7 P5 2.232(2) . ?
P7 P6 2.231(2) . ?
P5 P6 2.225(2) . ?
P1 La2A 3.38(2) . ?
C15 C14 1.428(8) . ?
C15 C16 1.525(8) . ?
C15 C20 1.411(8) . ?
C42 C44 1.513(8) . ?
C42 C45 1.545(8) . ?
C42 C41 1.522(7) . ?
C42 C43 1.526(8) . ?
C3 C2 1.505(8) . ?
C3 C4 1.520(9) . ?
C3 C6 1.506(10) . ?
C3 C5 1.487(11) . ?
C14 H14 0.9300 . ?
C14 C22 1.413(8) . ?
C8 H8 0.9300 . ?
C8 C7 1.413(9) . ?
C8 C9 1.420(8) . ?
C28 C29 1.482(9) . ?
C28 C33 1.434(9) . ?
C28 C27 1.439(9) . ?
C28 La2A 2.677(14) . ?
C67 C66 1.433(9) . ?
C67 C68 1.518(10) . ?
C67 C72 1.411(10) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C16 C18 1.523(11) . ?
C16 C17 1.524(8) . ?
C16 C19 1.531(9) . ?
C48 C49 1.504(8) . ?
C48 C40 1.420(8) . ?
C48 C47 1.404(9) . ?
C2 C1 1.414(8) . ?
C2 C7 1.426(8) . ?
C66 H66 0.9300 . ?
C66 C74 1.396(9) . ?
C36 C38 1.488(10) . ?
C36 C35 1.505(8) . ?
C36 C37 1.531(10) . ?
C36 C39 1.560(11) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C73 H73 0.9300 . ?
C73 C74 1.414(8) . ?
C73 C72 1.419(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C29 1.498(9) . ?
C22 C23 1.510(9) . ?
C22 C21 1.420(9) . ?
C49 C52 1.530(10) . ?
C49 C51 1.532(9) . ?
C49 C50 1.540(9) . ?
C68 C69 1.543(12) . ?
C68 C71 1.516(10) . ?
C68 C70 1.512(10) . ?
C23 C26 1.523(9) . ?
C23 C24 1.536(8) . ?
C23 C25 1.540(9) . ?
C1 H1 0.9300 . ?
C1 C9 1.416(8) . ?
C41 C40 1.400(8) . ?
C41 C46 1.414(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.408(9) . ?
C62 C63 1.528(9) . ?
C62 C61 1.502(9) . ?
C62 C65 1.541(10) . ?
C62 C64 1.536(8) . ?
C74 C75 1.514(9) . ?
C40 H40 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C21 H21 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C29 C31 1.483(10) . ?
C29 C32 1.591(12) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C47 1.403(9) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C54 C53 1.459(9) . ?
C54 C55 1.485(9) . ?
C54 C59 1.399(9) . ?
C7 H7 0.9300 . ?
C75 C78 1.524(10) . ?
C75 C76 1.524(9) . ?
C75 C77 1.526(11) . ?
C47 H47 0.9300 . ?
C9 C10 1.503(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C10 1.547(10) . ?
C72 H72 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.415(9) . ?
C33 La2A 2.792(9) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C61 C53 1.395(9) . ?
C61 C60 1.451(10) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C56 C55 1.533(10) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C53 H53 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C10 C12 1.533(9) . ?
C10 C13 1.522(9) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C35 1.369(10) . ?
C27 La2A 2.582(17) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C57 C55 1.527(11) . ?
C35 C34 1.446(9) . ?
C35 La2A 2.752(9) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C34 H34 0.9300 . ?
C34 La2A 2.867(11) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C81 H81 0.9300 . ?
C81 C82 1.3900 . ?
C81 C80 1.3900 . ?
C82 H82 0.9300 . ?
C82 C83 1.3900 . ?
C83 H83 0.9300 . ?
C83 C84 1.3900 . ?
C84 H84 0.9300 . ?
C84 C85 1.3900 . ?
C85 H85 0.9300 . ?
C85 C80 1.3900 . ?
C80 C79 1.376(16) . ?
C60 H60 0.9300 . ?
C60 C59 1.415(11) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C55 C58 1.572(12) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C59 H59 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 La1 P4 64.52(3) . . ?
C15 La1 P2 91.28(12) . . ?
C15 La1 P4 137.01(12) . . ?
C15 La1 C14 28.75(16) . . ?
C15 La1 C2 116.96(17) . . ?
C15 La1 C22 47.73(18) . . ?
C15 La1 C1 140.11(17) . . ?
C14 La1 P2 87.83(11) . . ?
C14 La1 P4 111.02(11) . . ?
C14 La1 C2 145.70(16) . . ?
C8 La1 P2 140.71(14) . . ?
C8 La1 P4 123.83(13) . . ?
C8 La1 C15 97.71(17) . . ?
C8 La1 C14 117.13(17) . . ?
C8 La1 C2 47.88(18) . . ?
C8 La1 C22 102.40(18) . . ?
C8 La1 C1 47.23(17) . . ?
C8 La1 C20 71.06(18) . . ?
C8 La1 C9 29.14(16) . . ?
C2 La1 P2 94.15(12) . . ?
C2 La1 P4 100.57(12) . . ?
C22 La1 P2 111.66(12) . . ?
C22 La1 P4 106.65(12) . . ?
C22 La1 C14 28.40(16) . . ?
C22 La1 C2 148.47(17) . . ?
C22 La1 C1 141.87(17) . . ?
C1 La1 P2 105.70(12) . . ?
C1 La1 P4 82.44(12) . . ?
C1 La1 C14 164.35(16) . . ?
C1 La1 C2 28.32(16) . . ?
C20 La1 P2 119.01(13) . . ?
C20 La1 P4 154.65(14) . . ?
C20 La1 C15 28.91(17) . . ?
C20 La1 C14 47.29(17) . . ?
C20 La1 C2 104.04(18) . . ?
C20 La1 C22 48.03(18) . . ?
C20 La1 C1 117.57(17) . . ?
C20 La1 C9 97.32(17) . . ?
C21 La1 P2 134.80(14) . . ?
C21 La1 P4 128.75(14) . . ?
C21 La1 C15 47.98(18) . . ?
C21 La1 C14 47.25(17) . . ?
C21 La1 C8 73.93(19) . . ?
C21 La1 C2 119.41(18) . . ?
C21 La1 C22 29.12(17) . . ?
C21 La1 C1 118.23(18) . . ?
C21 La1 C20 29.41(19) . . ?
C21 La1 C7 91.54(19) . . ?
C21 La1 C9 90.52(18) . . ?
C7 La1 P2 112.35(13) . . ?
C7 La1 P4 128.23(13) . . ?
C7 La1 C15 93.07(17) . . ?
C7 La1 C14 120.64(17) . . ?
C7 La1 C8 29.41(18) . . ?
C7 La1 C2 28.99(16) . . ?
C7 La1 C22 120.03(17) . . ?
C7 La1 C1 47.17(17) . . ?
C7 La1 C20 75.45(18) . . ?
C7 La1 C9 48.12(17) . . ?
C9 La1 P2 134.18(12) . . ?
C9 La1 P4 94.74(11) . . ?
C9 La1 C15 125.61(16) . . ?
C9 La1 C14 137.77(16) . . ?
C9 La1 C2 47.62(16) . . ?
C9 La1 C22 113.42(17) . . ?
C9 La1 C1 28.59(16) . . ?
P3 La2 P2 63.90(7) . . ?
C28 La2 P3 93.10(15) . . ?
C28 La2 P2 102.68(18) . . ?
C48 La2 P3 113.04(13) . . ?
C48 La2 P2 106.52(12) . . ?
C48 La2 C28 147.1(2) . . ?
C48 La2 C40 28.94(16) . . ?
C48 La2 C27 142.6(2) . . ?
C48 La2 C35 114.9(2) . . ?
C41 La2 P3 90.91(12) . . ?
C41 La2 P2 135.63(12) . . ?
C41 La2 C28 115.26(17) . . ?
C41 La2 C48 48.28(18) . . ?
C41 La2 C40 28.54(16) . . ?
C41 La2 C27 139.99(19) . . ?
C41 La2 C35 128.6(2) . . ?
C40 La2 P3 88.52(12) . . ?
C40 La2 P2 110.36(12) . . ?
C40 La2 C28 143.80(18) . . ?
C40 La2 C27 164.7(2) . . ?
C46 La2 P3 118.73(14) . . ?
C46 La2 P2 154.61(18) . . ?
C46 La2 C28 102.35(18) . . ?
C46 La2 C48 48.2(2) . . ?
C46 La2 C41 29.25(16) . . ?
C46 La2 C40 47.21(19) . . ?
C46 La2 C33 74.2(2) . . ?
C46 La2 C27 117.8(2) . . ?
C46 La2 C35 100.0(2) . . ?
C46 La2 C34 72.2(2) . . ?
C47 La2 P3 135.52(17) . . ?
C47 La2 P2 129.30(15) . . ?
C47 La2 C28 118.2(2) . . ?
C47 La2 C48 29.07(19) . . ?
C47 La2 C41 48.46(19) . . ?
C47 La2 C40 47.40(19) . . ?
C47 La2 C46 29.57(19) . . ?
C47 La2 C33 89.7(2) . . ?
C47 La2 C27 118.9(2) . . ?
C47 La2 C35 92.7(2) . . ?
C47 La2 C34 73.8(2) . . ?
C33 La2 P3 112.75(16) . . ?
C33 La2 P2 129.9(2) . . ?
C33 La2 C28 29.03(17) . . ?
C33 La2 C48 118.3(2) . . ?
C33 La2 C41 92.69(19) . . ?
C33 La2 C40 119.7(2) . . ?
C33 La2 C27 47.30(19) . . ?
C33 La2 C35 48.55(18) . . ?
C27 La2 P3 103.8(2) . . ?
C27 La2 P2 83.51(18) . . ?
C27 La2 C28 28.79(18) . . ?
C35 La2 P3 131.2(2) . . ?
C35 La2 P2 93.74(17) . . ?
C35 La2 C28 47.71(17) . . ?
C35 La2 C40 140.1(2) . . ?
C35 La2 C27 27.7(2) . . ?
C34 La2 P3 140.48(18) . . ?
C34 La2 P2 123.53(17) . . ?
C34 La2 C28 48.03(18) . . ?
C34 La2 C48 101.9(2) . . ?
C34 La2 C41 99.4(2) . . ?
C34 La2 C40 117.8(2) . . ?
C34 La2 C33 29.47(19) . . ?
C34 La2 C27 47.0(2) . . ?
C34 La2 C35 29.80(18) . . ?
P4 La3 P3 64.54(3) . . ?
C67 La3 P3 110.35(14) . . ?
C67 La3 P4 115.07(14) . . ?
C66 La3 P3 114.04(13) . . ?
C66 La3 P4 90.30(13) . . ?
C66 La3 C67 28.70(18) . . ?
C66 La3 C74 28.01(18) . . ?
C73 La3 P3 158.08(16) . . ?
C73 La3 P4 118.49(14) . . ?
C73 La3 C67 47.8(2) . . ?
C73 La3 C66 46.67(19) . . ?
C73 La3 C74 28.77(17) . . ?
C73 La3 C54 100.47(19) . . ?
C73 La3 C61 99.50(19) . . ?
C73 La3 C53 117.7(2) . . ?
C74 La3 P3 138.47(12) . . ?
C74 La3 P4 91.68(12) . . ?
C74 La3 C67 47.55(19) . . ?
C54 La3 P3 101.00(12) . . ?
C54 La3 P4 93.28(12) . . ?
C54 La3 C67 144.33(17) . . ?
C54 La3 C66 142.56(18) . . ?
C54 La3 C74 114.57(17) . . ?
C72 La3 P3 132.41(16) . . ?
C72 La3 P4 136.42(15) . . ?
C72 La3 C67 28.67(19) . . ?
C72 La3 C66 46.80(19) . . ?
C72 La3 C73 29.5(2) . . ?
C72 La3 C74 47.71(19) . . ?
C72 La3 C54 115.72(19) . . ?
C72 La3 C61 91.4(2) . . ?
C72 La3 C53 118.3(2) . . ?
C72 La3 C60 71.9(2) . . ?
C61 La3 P3 91.54(14) . . ?
C61 La3 P4 131.34(14) . . ?
C61 La3 C67 112.86(19) . . ?
C61 La3 C66 138.17(19) . . ?
C61 La3 C74 127.92(18) . . ?
C61 La3 C54 48.16(18) . . ?
C53 La3 P3 80.28(16) . . ?
C53 La3 P4 103.10(14) . . ?
C53 La3 C67 141.39(19) . . ?
C53 La3 C66 163.89(19) . . ?
C53 La3 C74 140.4(2) . . ?
C53 La3 C54 29.60(19) . . ?
C53 La3 C61 28.54(19) . . ?
C60 La3 P3 121.48(16) . . ?
C60 La3 P4 140.79(16) . . ?
C60 La3 C67 99.3(2) . . ?
C60 La3 C66 115.79(19) . . ?
C60 La3 C73 71.3(2) . . ?
C60 La3 C74 98.72(19) . . ?
C60 La3 C54 48.08(19) . . ?
C60 La3 C61 29.9(2) . . ?
C60 La3 C53 48.1(2) . . ?
C59 La3 P3 127.43(17) . . ?
C59 La3 P4 113.03(17) . . ?
C59 La3 C67 116.0(2) . . ?
C59 La3 C66 118.5(2) . . ?
C59 La3 C73 73.0(2) . . ?
C59 La3 C74 92.5(2) . . ?
C59 La3 C54 28.56(19) . . ?
C59 La3 C72 87.6(2) . . ?
C59 La3 C61 48.5(2) . . ?
C59 La3 C53 47.9(2) . . ?
C59 La3 C60 29.4(2) . . ?
La2 P3 La3 176.11(7) . . ?
P1 P3 La2 88.50(9) . . ?
P1 P3 La3 87.75(6) . . ?
P1 P3 La2A 81.3(4) . . ?
P6 P3 La2 90.69(8) . . ?
P6 P3 La3 88.92(6) . . ?
P6 P3 P1 99.49(7) . . ?
P6 P3 La2A 95.5(3) . . ?
La2A P3 La3 168.8(5) . . ?
La1 P2 La2 174.94(7) . . ?
P5 P2 La1 88.74(6) . . ?
P5 P2 La2 91.62(8) . . ?
P5 P2 P1 99.04(7) . . ?
P5 P2 La2A 97.1(4) . . ?
P1 P2 La1 88.58(6) . . ?
P1 P2 La2 86.38(7) . . ?
P1 P2 La2A 81.1(4) . . ?
La2A P2 La1 168.8(4) . . ?
La3 P4 La1 175.36(5) . . ?
P7 P4 La1 90.18(6) . . ?
P7 P4 La3 87.35(6) . . ?
P7 P4 P1 99.15(8) . . ?
P1 P4 La1 87.43(5) . . ?
P1 P4 La3 89.08(5) . . ?
P4 P7 P5 104.76(8) . . ?
P4 P7 P6 106.43(8) . . ?
P6 P7 P5 59.81(7) . . ?
P2 P5 P7 105.81(8) . . ?
P2 P5 P6 104.79(8) . . ?
P6 P5 P7 60.08(7) . . ?
P3 P1 P2 100.96(8) . . ?
P3 P1 P4 101.14(7) . . ?
P3 P1 La2A 58.89(19) . . ?
P2 P1 La2A 59.04(13) . . ?
P4 P1 P2 101.05(7) . . ?
P4 P1 La2A 143.5(3) . . ?
P3 P6 P7 104.07(8) . . ?
P3 P6 P5 105.74(7) . . ?
P5 P6 P7 60.11(7) . . ?
C14 C15 La1 76.7(3) . . ?
C14 C15 C16 128.3(5) . . ?
C16 C15 La1 123.6(4) . . ?
C20 C15 La1 72.5(3) . . ?
C20 C15 C14 106.7(5) . . ?
C20 C15 C16 124.4(5) . . ?
C44 C42 C45 107.2(5) . . ?
C44 C42 C41 112.1(5) . . ?
C44 C42 C43 110.8(5) . . ?
C41 C42 C45 110.5(4) . . ?
C41 C42 C43 107.8(5) . . ?
C43 C42 C45 108.4(5) . . ?
C2 C3 C4 108.0(5) . . ?
C2 C3 C6 110.7(6) . . ?
C6 C3 C4 107.4(6) . . ?
C5 C3 C2 111.8(6) . . ?
C5 C3 C4 110.0(7) . . ?
C5 C3 C6 108.9(8) . . ?
La1 C14 H14 117.0 . . ?
C15 C14 La1 74.5(3) . . ?
C15 C14 H14 125.3 . . ?
C22 C14 La1 75.0(3) . . ?
C22 C14 C15 109.4(5) . . ?
C22 C14 H14 125.3 . . ?
La1 C8 H8 113.1 . . ?
C7 C8 La1 75.3(3) . . ?
C7 C8 H8 125.7 . . ?
C7 C8 C9 108.5(5) . . ?
C9 C8 La1 78.3(3) . . ?
C9 C8 H8 125.7 . . ?
C29 C28 La2 129.9(4) . . ?
C29 C28 La2A 125.8(5) . . ?
C33 C28 La2 70.6(3) . . ?
C33 C28 C29 123.3(6) . . ?
C33 C28 C27 104.5(5) . . ?
C33 C28 La2A 79.3(6) . . ?
C27 C28 La2 74.0(3) . . ?
C27 C28 C29 130.7(6) . . ?
C27 C28 La2A 70.5(4) . . ?
C66 C67 La3 75.2(3) . . ?
C66 C67 C68 128.3(7) . . ?
C68 C67 La3 123.8(4) . . ?
C72 C67 La3 71.2(4) . . ?
C72 C67 C66 104.8(6) . . ?
C72 C67 C68 126.5(6) . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C15 C16 C19 111.1(5) . . ?
C18 C16 C15 111.8(5) . . ?
C18 C16 C17 109.9(7) . . ?
C18 C16 C19 107.3(6) . . ?
C17 C16 C15 108.4(6) . . ?
C17 C16 C19 108.3(6) . . ?
C49 C48 La2 123.6(4) . . ?
C40 C48 La2 75.7(3) . . ?
C40 C48 C49 130.0(6) . . ?
C47 C48 La2 71.6(4) . . ?
C47 C48 C49 124.1(5) . . ?
C47 C48 C40 105.4(5) . . ?
C3 C2 La1 129.1(4) . . ?
C1 C2 La1 75.0(3) . . ?
C1 C2 C3 128.6(6) . . ?
C1 C2 C7 105.9(5) . . ?
C7 C2 La1 70.9(3) . . ?
C7 C2 C3 124.1(5) . . ?
La3 C66 H66 115.1 . . ?
C67 C66 La3 76.2(4) . . ?
C67 C66 H66 124.5 . . ?
C74 C66 La3 76.0(4) . . ?
C74 C66 C67 110.9(6) . . ?
C74 C66 H66 124.5 . . ?
C38 C36 C35 114.3(6) . . ?
C38 C36 C37 111.1(7) . . ?
C38 C36 C39 107.7(7) . . ?
C35 C36 C37 108.2(6) . . ?
C35 C36 C39 110.1(6) . . ?
C37 C36 C39 105.1(6) . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
La3 C73 H73 112.7 . . ?
C74 C73 La3 79.1(4) . . ?
C74 C73 H73 125.9 . . ?
C74 C73 C72 108.1(6) . . ?
C72 C73 La3 74.8(4) . . ?
C72 C73 H73 125.9 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
C14 C22 La1 76.6(3) . . ?
C14 C22 C23 127.5(6) . . ?
C14 C22 C21 106.4(5) . . ?
C23 C22 La1 123.6(4) . . ?
C21 C22 La1 71.2(3) . . ?
C21 C22 C23 125.7(6) . . ?
C48 C49 C52 111.0(5) . . ?
C48 C49 C51 110.3(6) . . ?
C48 C49 C50 109.9(5) . . ?
C52 C49 C51 108.8(6) . . ?
C52 C49 C50 107.4(6) . . ?
C51 C49 C50 109.4(6) . . ?
C67 C68 C69 109.7(7) . . ?
C71 C68 C67 111.4(6) . . ?
C71 C68 C69 107.5(7) . . ?
C70 C68 C67 109.6(7) . . ?
C70 C68 C69 107.6(7) . . ?
C70 C68 C71 111.0(7) . . ?
C22 C23 C26 112.2(5) . . ?
C22 C23 C24 109.3(5) . . ?
C22 C23 C25 110.0(5) . . ?
C26 C23 C24 107.4(6) . . ?
C26 C23 C25 109.9(6) . . ?
C24 C23 C25 107.9(5) . . ?
La1 C1 H1 115.6 . . ?
C2 C1 La1 76.6(3) . . ?
C2 C1 H1 124.8 . . ?
C2 C1 C9 110.4(5) . . ?
C9 C1 La1 74.8(3) . . ?
C9 C1 H1 124.8 . . ?
C42 C41 La2 123.6(4) . . ?
C40 C41 La2 76.0(3) . . ?
C40 C41 C42 128.6(5) . . ?
C40 C41 C46 105.7(5) . . ?
C46 C41 La2 72.2(3) . . ?
C46 C41 C42 125.1(5) . . ?
La1 C20 H20 113.5 . . ?
C15 C20 La1 78.6(3) . . ?
C15 C20 H20 125.7 . . ?
C21 C20 La1 74.4(3) . . ?
C21 C20 C15 108.5(6) . . ?
C21 C20 H20 125.7 . . ?
C63 C62 C65 107.5(6) . . ?
C63 C62 C64 108.9(5) . . ?
C61 C62 C63 109.2(6) . . ?
C61 C62 C65 112.5(5) . . ?
C61 C62 C64 111.4(6) . . ?
C64 C62 C65 107.2(6) . . ?
C66 C74 La3 76.0(4) . . ?
C66 C74 C73 106.5(6) . . ?
C66 C74 C75 128.7(6) . . ?
C73 C74 La3 72.2(3) . . ?
C73 C74 C75 124.3(6) . . ?
C75 C74 La3 123.0(4) . . ?
La2 C40 H40 116.3 . . ?
C48 C40 La2 75.4(3) . . ?
C48 C40 H40 124.6 . . ?
C41 C40 La2 75.5(3) . . ?
C41 C40 C48 110.8(5) . . ?
C41 C40 H40 124.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
La1 C21 H21 111.1 . . ?
C22 C21 La1 79.7(3) . . ?
C22 C21 H21 125.5 . . ?
C20 C21 La1 76.2(3) . . ?
C20 C21 C22 109.0(5) . . ?
C20 C21 H21 125.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C28 C29 C30 111.1(6) . . ?
C28 C29 C31 115.2(6) . . ?
C28 C29 C32 107.4(7) . . ?
C30 C29 C32 105.5(6) . . ?
C31 C29 C30 111.9(7) . . ?
C31 C29 C32 105.1(8) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
La2 C46 H46 113.5 . . ?
C41 C46 La2 78.5(3) . . ?
C41 C46 H46 125.6 . . ?
C47 C46 La2 74.6(4) . . ?
C47 C46 C41 108.8(5) . . ?
C47 C46 H46 125.6 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C53 C54 La3 73.3(3) . . ?
C53 C54 C55 127.2(6) . . ?
C55 C54 La3 129.6(4) . . ?
C59 C54 La3 71.9(4) . . ?
C59 C54 C53 105.8(6) . . ?
C59 C54 C55 125.7(7) . . ?
La1 C7 H7 111.4 . . ?
C8 C7 La1 75.3(3) . . ?
C8 C7 C2 108.8(5) . . ?
C8 C7 H7 125.6 . . ?
C2 C7 La1 80.1(3) . . ?
C2 C7 H7 125.6 . . ?
C74 C75 C78 110.8(6) . . ?
C74 C75 C76 109.9(6) . . ?
C74 C75 C77 111.7(6) . . ?
C78 C75 C76 107.8(6) . . ?
C78 C75 C77 108.1(7) . . ?
C76 C75 C77 108.5(6) . . ?
La2 C47 H47 111.8 . . ?
C48 C47 La2 79.3(4) . . ?
C48 C47 H47 125.4 . . ?
C46 C47 La2 75.8(4) . . ?
C46 C47 C48 109.2(5) . . ?
C46 C47 H47 125.4 . . ?
C8 C9 La1 72.6(3) . . ?
C8 C9 C10 125.2(5) . . ?
C1 C9 La1 76.6(3) . . ?
C1 C9 C8 106.3(5) . . ?
C1 C9 C10 127.6(5) . . ?
C10 C9 La1 124.2(4) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
La3 C72 H72 111.2 . . ?
C67 C72 La3 80.1(3) . . ?
C67 C72 C73 109.5(6) . . ?
C67 C72 H72 125.2 . . ?
C73 C72 La3 75.8(4) . . ?
C73 C72 H72 125.2 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
La2 C33 H33 111.8 . . ?
C28 C33 La2 80.3(4) . . ?
C28 C33 H33 125.5 . . ?
C28 C33 La2A 70.4(6) . . ?
C34 C33 La2 74.8(4) . . ?
C34 C33 C28 108.9(6) . . ?
C34 C33 H33 125.5 . . ?
C34 C33 La2A 78.5(5) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C62 C61 La3 123.7(4) . . ?
C53 C61 La3 75.7(4) . . ?
C53 C61 C62 128.1(6) . . ?
C53 C61 C60 107.2(6) . . ?
C60 C61 La3 73.5(4) . . ?
C60 C61 C62 124.1(6) . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
La3 C53 H53 114.0 . . ?
C54 C53 La3 77.1(3) . . ?
C54 C53 H53 125.3 . . ?
C61 C53 La3 75.7(4) . . ?
C61 C53 C54 109.4(6) . . ?
C61 C53 H53 125.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C9 C10 C11 107.9(6) . . ?
C9 C10 C12 111.0(5) . . ?
C9 C10 C13 112.8(5) . . ?
C12 C10 C11 109.8(6) . . ?
C13 C10 C11 106.9(6) . . ?
C13 C10 C12 108.3(6) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
La2 C27 H27 115.4 . . ?
C28 C27 La2 77.2(3) . . ?
C28 C27 H27 124.0 . . ?
C28 C27 La2A 77.8(4) . . ?
C35 C27 La2 75.0(4) . . ?
C35 C27 C28 112.0(6) . . ?
C35 C27 H27 124.0 . . ?
C35 C27 La2A 82.1(6) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
C36 C35 La2 124.3(4) . . ?
C36 C35 La2A 126.3(4) . . ?
C27 C35 La2 77.3(4) . . ?
C27 C35 C36 128.9(6) . . ?
C27 C35 C34 106.4(6) . . ?
C27 C35 La2A 68.4(6) . . ?
C34 C35 La2 72.5(3) . . ?
C34 C35 C36 123.8(6) . . ?
C34 C35 La2A 79.5(5) . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
La2 C34 H34 113.0 . . ?
C33 C34 La2 75.8(4) . . ?
C33 C34 C35 108.1(6) . . ?
C33 C34 H34 126.0 . . ?
C33 C34 La2A 72.6(4) . . ?
C35 C34 La2 77.7(4) . . ?
C35 C34 H34 126.0 . . ?
C35 C34 La2A 70.7(5) . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C82 C81 H81 120.0 . . ?
C82 C81 C80 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C83 C84 C85 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C80 120.0 . . ?
C80 C85 H85 120.0 . . ?
C85 C80 C81 120.0 . . ?
C79 C80 C81 120.9(10) . . ?
C79 C80 C85 119.0(10) . . ?
La3 C60 H60 114.4 . . ?
C61 C60 La3 76.6(4) . . ?
C61 C60 H60 126.5 . . ?
C59 C60 La3 75.0(4) . . ?
C59 C60 C61 107.1(6) . . ?
C59 C60 H60 126.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C54 C55 C56 109.2(6) . . ?
C54 C55 C57 113.3(6) . . ?
C54 C55 C58 109.8(7) . . ?
C56 C55 C58 108.5(7) . . ?
C57 C55 C56 108.3(7) . . ?
C57 C55 C58 107.6(7) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
La3 C59 H59 112.2 . . ?
C54 C59 La3 79.5(4) . . ?
C54 C59 C60 110.3(7) . . ?
C54 C59 H59 124.8 . . ?
C60 C59 La3 75.5(4) . . ?
C60 C59 H59 124.8 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
P3 La2A P2 70.4(4) . . ?
P3 La2A P1 39.8(3) . . ?
P2 La2A P1 39.9(3) . . ?
C28 La2A P3 103.6(6) . . ?
C28 La2A P2 117.6(9) . . ?
C28 La2A P1 95.8(8) . . ?
C28 La2A C33 30.30(19) . . ?
C28 La2A C35 50.8(3) . . ?
C28 La2A C34 49.3(2) . . ?
C33 La2A P3 119.9(4) . . ?
C33 La2A P2 144.6(8) . . ?
C33 La2A P1 125.1(8) . . ?
C33 La2A C34 28.9(2) . . ?
C27 La2A P3 118.7(9) . . ?
C27 La2A P2 95.0(7) . . ?
C27 La2A P1 91.6(8) . . ?
C27 La2A C28 31.7(3) . . ?
C27 La2A C33 49.8(2) . . ?
C27 La2A C35 29.5(2) . . ?
C27 La2A C34 48.5(2) . . ?
C35 La2A P3 148.2(10) . . ?
C35 La2A P2 102.7(5) . . ?
C35 La2A P1 115.9(8) . . ?
C35 La2A C33 49.4(2) . . ?
C35 La2A C34 29.7(2) . . ?
C34 La2A P3 148.8(4) . . ?
C34 La2A P2 131.9(4) . . ?
C34 La2A P1 139.9(8) . . ?

_shelx_SHELXL_version_number     2017/1

_olex2_date_sample_data_collection 2018-03-22
_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 2.764
_oxdiff_exptl_absorpt_empirical_full_min 0.596
####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 2161842'
loop_
_audit_author_name
_audit_author_address
'Wenshan ren  wenshan'
;southwest university
China
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-05-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H64 B Ce O2'
_chemical_formula_sum            'C38 H64 B Ce O2'
_chemical_formula_weight         703.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 B1 Ce1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.5206(3)
_cell_length_b                   19.3399(5)
_cell_length_c                   18.2318(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.152(2)
_cell_angle_gamma                90
_cell_volume                     3703.96(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14549
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      29.0450
_cell_measurement_theta_min      3.7710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30589
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.519
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  46.00   1.00   24.64    --   16.35 -19.00 -90.00  101
  2  ω    -51.00  33.00   1.00   24.64    --   16.35 -57.00  30.00   84
  3  ω    -71.00 -25.00   1.00   24.64    --  -16.50 127.00  -3.00   46
  4  ω    -84.00  10.00   1.00   24.64    --  -16.50 -77.00 -90.00   94
  5  ω    -55.00  37.00   1.00   24.64    --   16.35 -19.00 150.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0156922000
_diffrn_orient_matrix_UB_12      0.0274526000
_diffrn_orient_matrix_UB_13      0.0236609000
_diffrn_orient_matrix_UB_21      -0.0239327000
_diffrn_orient_matrix_UB_22      -0.0241973000
_diffrn_orient_matrix_UB_23      0.0250221000
_diffrn_orient_matrix_UB_31      0.0611519000
_diffrn_orient_matrix_UB_32      -0.0024392000
_diffrn_orient_matrix_UB_33      0.0182329000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6658
_reflns_number_total             7563
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.187
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7563
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.107
_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)+(0.0230P)²+7.4490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0777
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.001
3.a Ternary CH refined with riding coordinates:
 C5(H5), C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C9(H9A,H9B), C10(H10A,H10B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C2(H2A,H2B), C4(H4A,H4B), C3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C26(H26), C19(H19), C33(H33), C32(H32), C13(H13)
3.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C31(H31A,H31B,H31C), C37(H37A,H37B,
 H37C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C17(H17A,H17B,H17C), C16(H16A,
 H16B,H16C), C18(H18A,H18B,H18C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C),
 C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.41817(2) 0.30969(2) 0.32367(2) 0.01379(6) Uani 1 1 d . . . . .
O2 O 0.5036(2) 0.24761(11) 0.21065(12) 0.0222(5) Uani 1 1 d . . . . .
O1 O 0.5294(2) 0.39905(12) 0.28635(14) 0.0286(5) Uani 1 1 d . . . . .
C20 C 0.1775(3) 0.33247(16) 0.37535(17) 0.0181(6) Uani 1 1 d . . . . .
H20 H 0.170756 0.319372 0.424059 0.022 Uiso 1 1 calc R . . . .
C26 C 0.5655(3) 0.20069(15) 0.39421(17) 0.0169(6) Uani 1 1 d . . . . .
H26 H 0.599400 0.168377 0.362963 0.020 Uiso 1 1 calc R . . . .
C21 C 0.2128(3) 0.39879(16) 0.35075(17) 0.0191(6) Uani 1 1 d . . . . .
C19 C 0.1543(3) 0.28945(16) 0.31328(17) 0.0185(6) Uani 1 1 d . . . . .
H19 H 0.130464 0.243166 0.314384 0.022 Uiso 1 1 calc R . . . .
C14 C 0.1734(3) 0.32861(17) 0.24921(17) 0.0200(7) Uani 1 1 d . . . . .
C34 C 0.4449(3) 0.19535(15) 0.42504(17) 0.0172(6) Uani 1 1 d . . . . .
C27 C 0.6262(3) 0.26246(16) 0.41813(16) 0.0173(6) Uani 1 1 d . . . . .
C33 C 0.4297(3) 0.25613(16) 0.46627(16) 0.0180(6) Uani 1 1 d . . . . .
H33 H 0.358695 0.267310 0.492054 0.022 Uiso 1 1 calc R . . . .
C32 C 0.5405(3) 0.29750(16) 0.46204(16) 0.0183(6) Uani 1 1 d . . . . .
H32 H 0.554184 0.340298 0.484342 0.022 Uiso 1 1 calc R . . . .
C13 C 0.2102(3) 0.39570(16) 0.27357(17) 0.0200(7) Uani 1 1 d . . . . .
H13 H 0.229795 0.432261 0.243037 0.024 Uiso 1 1 calc R . . . .
C28 C 0.7630(3) 0.28291(17) 0.40517(18) 0.0212(7) Uani 1 1 d . . . . .
C35 C 0.3599(3) 0.13142(16) 0.42251(17) 0.0204(7) Uani 1 1 d . . . . .
C15 C 0.1357(3) 0.30673(19) 0.17088(18) 0.0270(8) Uani 1 1 d . . . . .
C22 C 0.2352(3) 0.46264(17) 0.39906(19) 0.0238(7) Uani 1 1 d . . . . .
C36 C 0.4304(3) 0.07324(17) 0.4653(2) 0.0304(8) Uani 1 1 d . . . . .
H36A H 0.509136 0.063523 0.443073 0.046 Uiso 1 1 calc GR . . . .
H36B H 0.378474 0.032408 0.464156 0.046 Uiso 1 1 calc GR . . . .
H36C H 0.447720 0.087450 0.515267 0.046 Uiso 1 1 calc GR . . . .
C11 C 0.5468(4) 0.1685(2) 0.1172(2) 0.0353(9) Uani 1 1 d . . . . .
H11A H 0.595137 0.126885 0.108634 0.042 Uiso 1 1 calc R . . . .
H11B H 0.470639 0.168805 0.084618 0.042 Uiso 1 1 calc R . . . .
C38 C 0.2345(3) 0.14514(18) 0.45853(19) 0.0272(7) Uani 1 1 d . . . . .
H38A H 0.251992 0.160167 0.508249 0.041 Uiso 1 1 calc GR . . . .
H38B H 0.185023 0.103436 0.458342 0.041 Uiso 1 1 calc GR . . . .
H38C H 0.187824 0.180438 0.431619 0.041 Uiso 1 1 calc GR . . . .
C12 C 0.5146(4) 0.17442(17) 0.19625(19) 0.0278(8) Uani 1 1 d . . . . .
H12A H 0.434984 0.151007 0.204290 0.033 Uiso 1 1 calc R . . . .
H12B H 0.581199 0.154033 0.228182 0.033 Uiso 1 1 calc R . . . .
C9 C 0.5619(4) 0.28570(19) 0.1521(2) 0.0309(8) Uani 1 1 d . . . . .
H9A H 0.623856 0.318637 0.172394 0.037 Uiso 1 1 calc R . . . .
H9B H 0.497800 0.310502 0.122221 0.037 Uiso 1 1 calc R . . . .
C31 C 0.7878(3) 0.2834(2) 0.3238(2) 0.0310(8) Uani 1 1 d . . . . .
H31A H 0.765053 0.239385 0.302625 0.046 Uiso 1 1 calc GR . . . .
H31B H 0.876415 0.292240 0.317690 0.046 Uiso 1 1 calc GR . . . .
H31C H 0.737591 0.319034 0.299582 0.046 Uiso 1 1 calc GR . . . .
C37 C 0.3321(3) 0.10662(18) 0.34316(19) 0.0278(8) Uani 1 1 d . . . . .
H37A H 0.289540 0.142638 0.315155 0.042 Uiso 1 1 calc GR . . . .
H37B H 0.278806 0.066347 0.343204 0.042 Uiso 1 1 calc GR . . . .
H37C H 0.410724 0.095393 0.321564 0.042 Uiso 1 1 calc GR . . . .
C29 C 0.8527(3) 0.23013(19) 0.4447(2) 0.0308(8) Uani 1 1 d . . . . .
H29A H 0.840802 0.231414 0.496525 0.046 Uiso 1 1 calc GR . . . .
H29B H 0.939406 0.241513 0.436005 0.046 Uiso 1 1 calc GR . . . .
H29C H 0.833754 0.184585 0.426234 0.046 Uiso 1 1 calc GR . . . .
C30 C 0.7932(3) 0.35444(19) 0.4374(2) 0.0328(8) Uani 1 1 d . . . . .
H30A H 0.735855 0.387873 0.414978 0.049 Uiso 1 1 calc GR . . . .
H30B H 0.879175 0.366747 0.428029 0.049 Uiso 1 1 calc GR . . . .
H30C H 0.783394 0.353610 0.489440 0.049 Uiso 1 1 calc GR . . . .
C17 C 0.1798(4) 0.2331(2) 0.1557(2) 0.0394(10) Uani 1 1 d . . . . .
H17A H 0.270988 0.230874 0.161328 0.059 Uiso 1 1 calc GR . . . .
H17B H 0.152686 0.220244 0.106387 0.059 Uiso 1 1 calc GR . . . .
H17C H 0.143486 0.201851 0.189670 0.059 Uiso 1 1 calc GR . . . .
C16 C 0.1907(4) 0.3561(2) 0.1154(2) 0.0431(10) Uani 1 1 d . . . . .
H16A H 0.157527 0.401728 0.122343 0.065 Uiso 1 1 calc GR . . . .
H16B H 0.167255 0.340608 0.066451 0.065 Uiso 1 1 calc GR . . . .
H16C H 0.281755 0.356959 0.122433 0.065 Uiso 1 1 calc GR . . . .
C10 C 0.6254(4) 0.2321(2) 0.1072(2) 0.0393(9) Uani 1 1 d . . . . .
H10A H 0.624261 0.245561 0.055887 0.047 Uiso 1 1 calc R . . . .
H10B H 0.712851 0.224820 0.125155 0.047 Uiso 1 1 calc R . . . .
C5 C 0.5874(4) 0.4743(2) 0.1760(2) 0.0445(10) Uani 1 1 d . . . . .
H5 H 0.531834 0.442566 0.147219 0.053 Uiso 1 1 calc R . . . .
C18 C -0.0101(3) 0.3090(2) 0.1606(2) 0.0418(10) Uani 1 1 d . . . . .
H18A H -0.046347 0.277018 0.193852 0.063 Uiso 1 1 calc GR . . . .
H18B H -0.035591 0.296591 0.110983 0.063 Uiso 1 1 calc GR . . . .
H18C H -0.039446 0.354896 0.170555 0.063 Uiso 1 1 calc GR . . . .
C24 C 0.3507(5) 0.4551(3) 0.4500(3) 0.0722(18) Uani 1 1 d . . . . .
H24A H 0.339900 0.416345 0.481964 0.108 Uiso 1 1 calc GR . . . .
H24B H 0.362241 0.496410 0.478877 0.108 Uiso 1 1 calc GR . . . .
H24C H 0.424124 0.447804 0.421986 0.108 Uiso 1 1 calc GR . . . .
B1 B 0.5878(4) 0.4539(2) 0.2596(3) 0.0296(9) Uani 1 1 d . . . . .
C6 C 0.7278(4) 0.4670(3) 0.1513(3) 0.0544(12) Uani 1 1 d . . . . .
H6A H 0.750097 0.418325 0.150849 0.065 Uiso 1 1 calc R . . . .
H6B H 0.731158 0.484129 0.101421 0.065 Uiso 1 1 calc R . . . .
C1 C 0.6752(4) 0.5058(2) 0.3070(3) 0.0437(10) Uani 1 1 d . . . . .
H1 H 0.673428 0.493277 0.359070 0.052 Uiso 1 1 calc R . . . .
C7 C 0.8253(4) 0.5050(2) 0.1994(3) 0.0561(13) Uani 1 1 d . . . . .
H7A H 0.819504 0.553924 0.188174 0.067 Uiso 1 1 calc R . . . .
H7B H 0.909424 0.489442 0.187588 0.067 Uiso 1 1 calc R . . . .
C8 C 0.8110(4) 0.4952(2) 0.2811(3) 0.0531(13) Uani 1 1 d . . . . .
H8A H 0.867590 0.527300 0.307501 0.064 Uiso 1 1 calc R . . . .
H8B H 0.838670 0.448793 0.294391 0.064 Uiso 1 1 calc R . . . .
C23 C 0.1182(4) 0.4765(3) 0.4415(3) 0.0585(14) Uani 1 1 d . . . . .
H23A H 0.046174 0.483764 0.407766 0.088 Uiso 1 1 calc GR . . . .
H23B H 0.131942 0.516971 0.471402 0.088 Uiso 1 1 calc GR . . . .
H23C H 0.102303 0.437546 0.472348 0.088 Uiso 1 1 calc GR . . . .
C25 C 0.2543(6) 0.5263(2) 0.3502(3) 0.0678(16) Uani 1 1 d . . . . .
H25A H 0.326368 0.518905 0.321061 0.102 Uiso 1 1 calc GR . . . .
H25B H 0.268870 0.566368 0.380566 0.102 Uiso 1 1 calc GR . . . .
H25C H 0.179552 0.533315 0.318437 0.102 Uiso 1 1 calc GR . . . .
C2 C 0.6268(5) 0.5801(2) 0.2963(3) 0.0608(14) Uani 1 1 d . . . . .
H2A H 0.557282 0.587157 0.328318 0.073 Uiso 1 1 calc R . . . .
H2B H 0.694820 0.611335 0.312480 0.073 Uiso 1 1 calc R . . . .
C4 C 0.5355(5) 0.5481(3) 0.1676(4) 0.082(2) Uani 1 1 d . . . . .
H4A H 0.554693 0.564793 0.119280 0.098 Uiso 1 1 calc R . . . .
H4B H 0.443535 0.546077 0.169095 0.098 Uiso 1 1 calc R . . . .
C3 C 0.5830(8) 0.5996(3) 0.2224(4) 0.098(2) Uani 1 1 d . U . . .
H3A H 0.652910 0.623785 0.201035 0.117 Uiso 1 1 calc R . . . .
H3B H 0.515587 0.633288 0.227051 0.117 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O2 2.588(2) . ?
Ce1 O1 2.215(2) . ?
Ce1 C20 2.785(3) . ?
Ce1 C26 2.877(3) . ?
Ce1 C21 2.828(3) . ?
Ce1 C19 2.800(3) . ?
Ce1 C14 2.868(3) . ?
Ce1 C34 2.886(3) . ?
Ce1 C27 2.859(3) . ?
Ce1 C33 2.795(3) . ?
Ce1 C32 2.778(3) . ?
Ce1 C13 2.858(3) . ?
O2 C12 1.445(4) . ?
O2 C9 1.460(4) . ?
O1 B1 1.331(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.415(4) . ?
C20 C19 1.415(4) . ?
C26 H26 0.9300 . ?
C26 C34 1.419(4) . ?
C26 C27 1.412(4) . ?
C21 C13 1.407(4) . ?
C21 C22 1.528(4) . ?
C19 H19 0.9300 . ?
C19 C14 1.416(4) . ?
C14 C13 1.418(4) . ?
C14 C15 1.521(4) . ?
C34 C33 1.409(4) . ?
C34 C35 1.525(4) . ?
C27 C32 1.412(4) . ?
C27 C28 1.524(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.419(4) . ?
C32 H32 0.9300 . ?
C13 H13 0.9300 . ?
C28 C31 1.521(5) . ?
C28 C29 1.542(5) . ?
C28 C30 1.530(5) . ?
C35 C36 1.536(4) . ?
C35 C38 1.529(4) . ?
C35 C37 1.537(4) . ?
C15 C17 1.528(5) . ?
C15 C16 1.528(5) . ?
C15 C18 1.536(5) . ?
C22 C24 1.496(5) . ?
C22 C23 1.513(5) . ?
C22 C25 1.539(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.504(5) . ?
C11 C10 1.499(6) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.500(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C5 H5 0.9800 . ?
C5 B1 1.575(6) . ?
C5 C6 1.575(6) . ?
C5 C4 1.533(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
B1 C1 1.585(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.504(7) . ?
C1 H1 0.9800 . ?
C1 C8 1.544(6) . ?
C1 C2 1.534(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.517(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.451(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.478(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ce1 C20 134.80(8) . . ?
O2 Ce1 C26 79.28(8) . . ?
O2 Ce1 C21 136.35(8) . . ?
O2 Ce1 C19 105.52(8) . . ?
O2 Ce1 C14 91.39(8) . . ?
O2 Ce1 C34 97.39(8) . . ?
O2 Ce1 C27 92.50(8) . . ?
O2 Ce1 C33 124.71(8) . . ?
O2 Ce1 C32 121.32(8) . . ?
O2 Ce1 C13 107.98(8) . . ?
O1 Ce1 O2 84.55(8) . . ?
O1 Ce1 C20 119.08(9) . . ?
O1 Ce1 C26 115.36(9) . . ?
O1 Ce1 C21 89.99(9) . . ?
O1 Ce1 C19 128.82(9) . . ?
O1 Ce1 C14 103.34(9) . . ?
O1 Ce1 C34 139.48(9) . . ?
O1 Ce1 C27 91.98(9) . . ?
O1 Ce1 C33 125.33(9) . . ?
O1 Ce1 C32 96.84(9) . . ?
O1 Ce1 C13 81.70(9) . . ?
C20 Ce1 C26 116.23(9) . . ?
C20 Ce1 C21 29.19(9) . . ?
C20 Ce1 C19 29.35(9) . . ?
C20 Ce1 C14 47.97(9) . . ?
C20 Ce1 C34 87.87(9) . . ?
C20 Ce1 C27 121.79(9) . . ?
C20 Ce1 C33 74.80(9) . . ?
C20 Ce1 C13 47.30(9) . . ?
C26 Ce1 C34 28.52(8) . . ?
C21 Ce1 C26 140.01(9) . . ?
C21 Ce1 C14 47.94(9) . . ?
C21 Ce1 C34 113.80(9) . . ?
C21 Ce1 C27 131.02(9) . . ?
C21 Ce1 C13 28.65(9) . . ?
C19 Ce1 C26 115.82(9) . . ?
C19 Ce1 C21 48.15(9) . . ?
C19 Ce1 C14 28.90(9) . . ?
C19 Ce1 C34 89.86(9) . . ?
C19 Ce1 C27 136.01(9) . . ?
C19 Ce1 C13 47.23(9) . . ?
C14 Ce1 C26 138.82(9) . . ?
C14 Ce1 C34 117.02(9) . . ?
C27 Ce1 C26 28.50(8) . . ?
C27 Ce1 C14 164.49(9) . . ?
C27 Ce1 C34 47.55(9) . . ?
C33 Ce1 C26 47.00(9) . . ?
C33 Ce1 C21 93.33(9) . . ?
C33 Ce1 C19 90.20(9) . . ?
C33 Ce1 C14 118.66(9) . . ?
C33 Ce1 C34 28.66(9) . . ?
C33 Ce1 C27 47.83(9) . . ?
C33 Ce1 C13 120.42(9) . . ?
C32 Ce1 C20 95.19(9) . . ?
C32 Ce1 C26 47.22(9) . . ?
C32 Ce1 C21 102.32(9) . . ?
C32 Ce1 C19 117.23(9) . . ?
C32 Ce1 C14 143.10(9) . . ?
C32 Ce1 C34 47.89(9) . . ?
C32 Ce1 C27 28.96(9) . . ?
C32 Ce1 C33 29.50(9) . . ?
C32 Ce1 C13 130.37(9) . . ?
C13 Ce1 C26 162.41(9) . . ?
C13 Ce1 C14 28.68(9) . . ?
C13 Ce1 C34 134.15(9) . . ?
C13 Ce1 C27 157.76(9) . . ?
C12 O2 Ce1 129.32(18) . . ?
C12 O2 C9 108.7(2) . . ?
C9 O2 Ce1 121.77(19) . . ?
B1 O1 Ce1 175.0(2) . . ?
Ce1 C20 H20 113.5 . . ?
C21 C20 Ce1 77.12(17) . . ?
C21 C20 H20 125.8 . . ?
C19 C20 Ce1 75.92(17) . . ?
C19 C20 H20 125.8 . . ?
C19 C20 C21 108.4(3) . . ?
Ce1 C26 H26 115.7 . . ?
C34 C26 Ce1 76.06(16) . . ?
C34 C26 H26 125.1 . . ?
C27 C26 Ce1 75.03(16) . . ?
C27 C26 H26 125.1 . . ?
C27 C26 C34 109.8(3) . . ?
C20 C21 Ce1 73.69(17) . . ?
C20 C21 C22 125.8(3) . . ?
C13 C21 Ce1 76.85(17) . . ?
C13 C21 C20 106.7(3) . . ?
C13 C21 C22 127.2(3) . . ?
C22 C21 Ce1 119.88(19) . . ?
Ce1 C19 H19 113.6 . . ?
C20 C19 Ce1 74.73(17) . . ?
C20 C19 H19 125.7 . . ?
C20 C19 C14 108.6(3) . . ?
C14 C19 Ce1 78.22(17) . . ?
C14 C19 H19 125.7 . . ?
C19 C14 Ce1 72.88(17) . . ?
C19 C14 C13 106.2(3) . . ?
C19 C14 C15 125.8(3) . . ?
C13 C14 Ce1 75.27(17) . . ?
C13 C14 C15 127.0(3) . . ?
C15 C14 Ce1 126.1(2) . . ?
C26 C34 Ce1 75.42(16) . . ?
C26 C34 C35 125.6(3) . . ?
C33 C34 Ce1 72.09(16) . . ?
C33 C34 C26 106.3(3) . . ?
C33 C34 C35 127.5(3) . . ?
C35 C34 Ce1 124.45(19) . . ?
C26 C27 Ce1 76.47(17) . . ?
C26 C27 C28 125.9(3) . . ?
C32 C27 Ce1 72.33(16) . . ?
C32 C27 C26 106.8(3) . . ?
C32 C27 C28 127.0(3) . . ?
C28 C27 Ce1 121.5(2) . . ?
Ce1 C33 H33 112.9 . . ?
C34 C33 Ce1 79.25(17) . . ?
C34 C33 H33 125.5 . . ?
C34 C33 C32 108.9(3) . . ?
C32 C33 Ce1 74.59(17) . . ?
C32 C33 H33 125.5 . . ?
Ce1 C32 H32 112.0 . . ?
C27 C32 Ce1 78.71(17) . . ?
C27 C32 C33 108.2(3) . . ?
C27 C32 H32 125.9 . . ?
C33 C32 Ce1 75.91(17) . . ?
C33 C32 H32 125.9 . . ?
Ce1 C13 H13 116.3 . . ?
C21 C13 Ce1 74.50(17) . . ?
C21 C13 C14 110.0(3) . . ?
C21 C13 H13 125.0 . . ?
C14 C13 Ce1 76.05(17) . . ?
C14 C13 H13 125.0 . . ?
C27 C28 C29 108.3(3) . . ?
C27 C28 C30 110.7(3) . . ?
C31 C28 C27 111.5(3) . . ?
C31 C28 C29 109.1(3) . . ?
C31 C28 C30 109.0(3) . . ?
C30 C28 C29 108.1(3) . . ?
C34 C35 C36 108.2(3) . . ?
C34 C35 C38 111.4(3) . . ?
C34 C35 C37 111.2(3) . . ?
C36 C35 C37 108.1(3) . . ?
C38 C35 C36 108.3(3) . . ?
C38 C35 C37 109.6(3) . . ?
C14 C15 C17 111.3(3) . . ?
C14 C15 C16 111.1(3) . . ?
C14 C15 C18 108.3(3) . . ?
C17 C15 C18 108.4(3) . . ?
C16 C15 C17 109.4(3) . . ?
C16 C15 C18 108.2(3) . . ?
C21 C22 C25 109.5(3) . . ?
C24 C22 C21 112.0(3) . . ?
C24 C22 C23 110.8(4) . . ?
C24 C22 C25 108.1(4) . . ?
C23 C22 C21 109.5(3) . . ?
C23 C22 C25 106.9(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H11A C11 H11B 109.2 . . ?
C12 C11 H11A 111.4 . . ?
C12 C11 H11B 111.4 . . ?
C10 C11 H11A 111.4 . . ?
C10 C11 H11B 111.4 . . ?
C10 C11 C12 102.1(3) . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 C12 C11 105.8(3) . . ?
O2 C12 H12A 110.6 . . ?
O2 C12 H12B 110.6 . . ?
C11 C12 H12A 110.6 . . ?
C11 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
O2 C9 H9A 110.6 . . ?
O2 C9 H9B 110.6 . . ?
O2 C9 C10 105.6(3) . . ?
H9A C9 H9B 108.8 . . ?
C10 C9 H9A 110.6 . . ?
C10 C9 H9B 110.6 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C10 C9 103.6(3) . . ?
C11 C10 H10A 111.0 . . ?
C11 C10 H10B 111.0 . . ?
C9 C10 H10A 111.0 . . ?
C9 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
B1 C5 H5 109.3 . . ?
B1 C5 C6 107.6(3) . . ?
C6 C5 H5 109.3 . . ?
C4 C5 H5 109.3 . . ?
C4 C5 B1 108.2(4) . . ?
C4 C5 C6 112.9(4) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 B1 C5 125.3(4) . . ?
O1 B1 C1 124.8(4) . . ?
C5 B1 C1 109.9(3) . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.2(4) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
B1 C1 H1 109.3 . . ?
C8 C1 B1 105.5(4) . . ?
C8 C1 H1 109.3 . . ?
C2 C1 B1 110.2(4) . . ?
C2 C1 H1 109.3 . . ?
C2 C1 C8 113.0(3) . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C6 C7 C8 114.2(4) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C1 C8 H8A 108.4 . . ?
C1 C8 H8B 108.4 . . ?
C7 C8 C1 115.3(4) . . ?
C7 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1 C2 H2A 108.1 . . ?
C1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C3 C2 C1 116.7(5) . . ?
C3 C2 H2A 108.1 . . ?
C3 C2 H2B 108.1 . . ?
C5 C4 H4A 108.0 . . ?
C5 C4 H4B 108.0 . . ?
H4A C4 H4B 107.3 . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 H4A 108.0 . . ?
C3 C4 H4B 108.0 . . ?
C2 C3 C4 122.0(5) . . ?
C2 C3 H3A 106.8 . . ?
C2 C3 H3B 106.8 . . ?
C4 C3 H3A 106.8 . . ?
C4 C3 H3B 106.8 . . ?
H3A C3 H3B 106.7 . . ?


_olex2_date_sample_data_collection 2018-05-12
_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 1.446
_oxdiff_exptl_absorpt_empirical_full_min 0.647
####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 2161841'
loop_
_audit_author_name
_audit_author_address
'Wenshan ren  wenshan'
;southwest university
China
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-05-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H64 B La O2'
_chemical_formula_sum            'C38 H64 B La O2'
_chemical_formula_weight         702.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 B1 O1 La1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.53775(16)
_cell_length_b                   19.3733(3)
_cell_length_c                   18.2349(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.1475(14)
_cell_angle_gamma                90
_cell_volume                     3717.05(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14970
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.1580
_cell_measurement_theta_min      3.7320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30964
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.347
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  84.00   1.00   19.75    --   16.35  77.00 -60.00   94
  2  ω    -20.00  55.00   1.00   19.75    --   16.35 -99.00  90.00   75
  3  ω      0.00  84.00   1.00   19.75    --   16.35  57.00-180.00   84
  4  ω      0.00  84.00   1.00   19.75    --   16.35  57.00-150.00   84
  5  ω    -51.00  20.00   1.00   19.75    --   16.35 -77.00-150.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0055500000
_diffrn_orient_matrix_UB_12      -0.0321033000
_diffrn_orient_matrix_UB_13      -0.0182552000
_diffrn_orient_matrix_UB_21      -0.0509394000
_diffrn_orient_matrix_UB_22      -0.0133659000
_diffrn_orient_matrix_UB_23      0.0195533000
_diffrn_orient_matrix_UB_31      -0.0438171000
_diffrn_orient_matrix_UB_32      0.0114492000
_diffrn_orient_matrix_UB_33      -0.0283145000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6474
_reflns_number_total             7592
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7592
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.051
_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)+(0.0227P)²+2.2365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0581
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7A-C6 \\sim C7-C6
 with sigma of 0.001
 C8-C7A \\sim C8-C7
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C7A \\sim C7: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002
4. Others
 Sof(H6BC)=Sof(H6BD)=Sof(H8BC)=Sof(H8BD)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=1-FVAR(1)
 Sof(H6AA)=Sof(H6AB)=Sof(H8AA)=Sof(H8AB)=Sof(C7)=Sof(H7A)=Sof(H7B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C5(H5)
5.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C10(H10A,H10B), C12(H12A,H12B), C4(H4A,H4B), C9(H9A,H9B),
 C3(H3A,H3B), C2(H2A,H2B), C6(H6AA,H6AB), C6(H6BC,H6BD), C8(H8AA,H8AB), C8(H8BC,
 H8BD), C7(H7A,H7B), C7A(H7AA,H7AB)
5.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C32(H32), C38(H38), C18(H18), C31(H31), C25(H25)
5.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C21(H21A,H21B,H21C), C16(H16A,H16B,H16C), C22(H22A,H22B,
 H22C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C37(H37A,H37B,H37C), C14(H14A,
 H14B,H14C), C36(H36A,H36B,H36C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.91740(2) 0.69029(2) 0.32319(2) 0.01438(5) Uani 1 1 d . . . . .
O1 O 1.02885(16) 0.59959(8) 0.28648(9) 0.0292(4) Uani 1 1 d . . . . .
O2 O 1.00286(15) 0.75308(8) 0.20955(8) 0.0239(4) Uani 1 1 d . . . . .
C35 C 0.4881(3) 0.69132(17) 0.16083(15) 0.0436(8) Uani 1 1 d . . . . .
H35A H 0.458213 0.645856 0.171796 0.065 Uiso 1 1 calc GR . . . .
H35B H 0.462897 0.702792 0.110915 0.065 Uiso 1 1 calc GR . . . .
H35C H 0.452055 0.724090 0.193275 0.065 Uiso 1 1 calc GR . . . .
C11 C 1.0469(3) 0.83161(14) 0.11569(14) 0.0360(7) Uani 1 1 d . . . . .
H11A H 1.094921 0.873206 0.106815 0.043 Uiso 1 1 calc R . . . .
H11B H 0.971026 0.830875 0.083070 0.043 Uiso 1 1 calc R . . . .
C30 C 0.7103(2) 0.60069(11) 0.35043(12) 0.0187(5) Uani 1 1 d . . . . .
C13 C 1.2625(2) 0.71688(12) 0.40579(13) 0.0215(5) Uani 1 1 d . . . . .
C20 C 0.8603(2) 0.86857(11) 0.42237(13) 0.0209(5) Uani 1 1 d . . . . .
C10 C 1.1265(3) 0.76771(15) 0.10660(16) 0.0410(7) Uani 1 1 d . . . . .
H10A H 1.126629 0.753950 0.055456 0.049 Uiso 1 1 calc R . . . .
H10B H 1.213381 0.775012 0.125332 0.049 Uiso 1 1 calc R . . . .
C21 C 0.7350(2) 0.85510(13) 0.45804(14) 0.0289(6) Uani 1 1 d . . . . .
H21A H 0.751886 0.843089 0.508718 0.043 Uiso 1 1 calc GR . . . .
H21B H 0.691026 0.817797 0.433059 0.043 Uiso 1 1 calc GR . . . .
H21C H 0.683411 0.895922 0.454784 0.043 Uiso 1 1 calc GR . . . .
C12 C 1.0146(3) 0.82628(12) 0.19474(14) 0.0301(6) Uani 1 1 d . . . . .
H12A H 1.081295 0.846581 0.226576 0.036 Uiso 1 1 calc R . . . .
H12B H 0.935373 0.849933 0.202608 0.036 Uiso 1 1 calc R . . . .
C16 C 1.2863(2) 0.71582(14) 0.32417(14) 0.0307(6) Uani 1 1 d . . . . .
H16A H 1.263914 0.759773 0.302872 0.046 Uiso 1 1 calc GR . . . .
H16B H 1.235438 0.680359 0.300387 0.046 Uiso 1 1 calc GR . . . .
H16C H 1.374537 0.706644 0.317804 0.046 Uiso 1 1 calc GR . . . .
C34 C 0.6334(2) 0.69328(13) 0.17121(13) 0.0267(5) Uani 1 1 d . . . . .
C22 C 0.9298(2) 0.92733(12) 0.46456(14) 0.0310(6) Uani 1 1 d . . . . .
H22A H 0.877708 0.967999 0.462603 0.047 Uiso 1 1 calc GR . . . .
H22B H 1.008688 0.936851 0.442595 0.047 Uiso 1 1 calc GR . . . .
H22C H 0.946498 0.913829 0.514818 0.047 Uiso 1 1 calc GR . . . .
C15 C 1.3523(2) 0.76947(13) 0.44464(15) 0.0316(6) Uani 1 1 d . . . . .
H15A H 1.438792 0.757370 0.436571 0.047 Uiso 1 1 calc GR . . . .
H15B H 1.339656 0.769146 0.496373 0.047 Uiso 1 1 calc GR . . . .
H15C H 1.334624 0.814730 0.425240 0.047 Uiso 1 1 calc GR . . . .
C4 C 1.3117(3) 0.50416(15) 0.28214(19) 0.0516(9) Uani 1 1 d . . . . .
H4A H 1.339346 0.550316 0.296066 0.062 Uiso 1 1 calc R . . . .
H4B H 1.368007 0.471771 0.308189 0.062 Uiso 1 1 calc R . . . .
C24 C 0.9299(2) 0.74444(11) 0.46677(12) 0.0185(5) Uani 1 1 d . . . . .
H24 H 0.858930 0.733384 0.492559 0.022 Uiso 1 1 calc R . . . .
C32 C 0.6516(2) 0.70975(11) 0.31360(12) 0.0194(5) Uani 1 1 d . . . . .
H32 H 0.627929 0.755956 0.315082 0.023 Uiso 1 1 calc R . . . .
C19 C 0.9453(2) 0.80497(11) 0.42540(12) 0.0175(5) Uani 1 1 d . . . . .
C33 C 0.6701(2) 0.67085(12) 0.24931(12) 0.0200(5) Uani 1 1 d . . . . .
C9 C 1.0611(3) 0.71504(13) 0.15130(14) 0.0332(6) Uani 1 1 d . . . . .
H9A H 0.996955 0.690684 0.121178 0.040 Uiso 1 1 calc R . . . .
H9B H 1.121899 0.681728 0.171877 0.040 Uiso 1 1 calc R . . . .
C38 C 0.7073(2) 0.60414(11) 0.27317(12) 0.0198(5) Uani 1 1 d . . . . .
H38 H 0.727011 0.567835 0.242414 0.024 Uiso 1 1 calc R . . . .
C23 C 0.8330(2) 0.89245(13) 0.34278(13) 0.0278(6) Uani 1 1 d . . . . .
H23A H 0.788879 0.856616 0.315431 0.042 Uiso 1 1 calc GR . . . .
H23B H 0.911735 0.902374 0.320823 0.042 Uiso 1 1 calc GR . . . .
H23C H 0.781408 0.933298 0.342310 0.042 Uiso 1 1 calc GR . . . .
C18 C 1.0656(2) 0.79936(11) 0.39506(12) 0.0180(5) Uani 1 1 d . . . . .
H18 H 1.099775 0.831583 0.363910 0.022 Uiso 1 1 calc R . . . .
C31 C 0.6751(2) 0.66630(11) 0.37515(12) 0.0177(5) Uani 1 1 d . . . . .
H31 H 0.668397 0.679038 0.423960 0.021 Uiso 1 1 calc R . . . .
C37 C 0.6888(3) 0.64471(16) 0.11540(14) 0.0426(7) Uani 1 1 d . . . . .
H37A H 0.653043 0.599473 0.120404 0.064 Uiso 1 1 calc GR . . . .
H37B H 0.779350 0.642392 0.124001 0.064 Uiso 1 1 calc GR . . . .
H37C H 0.668721 0.661686 0.066676 0.064 Uiso 1 1 calc GR . . . .
C14 C 1.2921(2) 0.64546(13) 0.43807(15) 0.0319(6) Uani 1 1 d . . . . .
H14A H 1.235457 0.612076 0.415214 0.048 Uiso 1 1 calc GR . . . .
H14B H 1.281294 0.646203 0.489996 0.048 Uiso 1 1 calc GR . . . .
H14C H 1.378292 0.633278 0.429278 0.048 Uiso 1 1 calc GR . . . .
C25 C 1.0401(2) 0.70322(11) 0.46264(12) 0.0190(5) Uani 1 1 d . . . . .
H25 H 1.053515 0.660509 0.485033 0.023 Uiso 1 1 calc R . . . .
C17 C 1.1261(2) 0.73768(11) 0.41899(12) 0.0176(5) Uani 1 1 d . . . . .
C29 C 0.7343(2) 0.53694(12) 0.39825(13) 0.0239(5) Uani 1 1 d . . . . .
C36 C 0.6782(3) 0.76679(15) 0.15661(15) 0.0393(7) Uani 1 1 d . . . . .
H36A H 0.650252 0.780260 0.107686 0.059 Uiso 1 1 calc GR . . . .
H36B H 0.769265 0.768563 0.161669 0.059 Uiso 1 1 calc GR . . . .
H36C H 0.643107 0.797735 0.191301 0.059 Uiso 1 1 calc GR . . . .
C28 C 0.8500(3) 0.54559(17) 0.44978(19) 0.0603(10) Uani 1 1 d . . . . .
H28A H 0.923472 0.552584 0.421828 0.091 Uiso 1 1 calc GR . . . .
H28B H 0.861557 0.504888 0.479418 0.091 Uiso 1 1 calc GR . . . .
H28C H 0.838530 0.584807 0.480912 0.091 Uiso 1 1 calc GR . . . .
C3 C 1.3258(3) 0.49528(15) 0.2003(2) 0.0536(9) Uani 1 1 d . . . . .
H3A H 1.409325 0.511611 0.188531 0.064 Uiso 1 1 calc R . . . .
H3B H 1.321520 0.446444 0.188658 0.064 Uiso 1 1 calc R . . . .
C26 C 0.7548(4) 0.47352(15) 0.34985(19) 0.0614(10) Uani 1 1 d . . . . .
H26A H 0.680307 0.465866 0.318177 0.092 Uiso 1 1 calc GR . . . .
H26B H 0.770325 0.433746 0.380435 0.092 Uiso 1 1 calc GR . . . .
H26C H 0.826524 0.481280 0.320662 0.092 Uiso 1 1 calc GR . . . .
C1 C 1.0896(3) 0.52481(15) 0.17671(16) 0.0424(7) Uani 1 1 d . . . . .
H1 H 1.034040 0.556406 0.147839 0.051 Uiso 1 1 calc R . . . .
C2 C 1.2276(3) 0.53253(17) 0.15245(19) 0.0539(9) Uani 1 1 d . . . . .
H2A H 1.231205 0.515429 0.102611 0.065 Uiso 1 1 calc R . . . .
H2B H 1.249114 0.581207 0.151944 0.065 Uiso 1 1 calc R . . . .
C6 C 1.1262(3) 0.41903(16) 0.2967(2) 0.0594(10) Uani 1 1 d D . . . .
H6AA H 1.190091 0.387443 0.317220 0.071 Uiso 0.753(8) 1 calc R . P A 1
H6AB H 1.050937 0.413615 0.324489 0.071 Uiso 0.753(8) 1 calc R . P A 1
H6BC H 1.197940 0.389213 0.288415 0.071 Uiso 0.247(8) 1 calc R . P A 2
H6BD H 1.090255 0.404154 0.341907 0.071 Uiso 0.247(8) 1 calc R . P A 2
C8 C 1.0375(4) 0.45099(19) 0.1683(2) 0.0770(13) Uani 1 1 d D . . . .
H8AA H 0.946647 0.452374 0.174191 0.092 Uiso 0.753(8) 1 calc R . P A 1
H8AB H 1.050073 0.435654 0.118565 0.092 Uiso 0.753(8) 1 calc R . P A 1
H8BC H 0.952914 0.453785 0.144699 0.092 Uiso 0.247(8) 1 calc R . P A 2
H8BD H 1.090312 0.426351 0.135076 0.092 Uiso 0.247(8) 1 calc R . P A 2
C5 C 1.1759(3) 0.49331(14) 0.30756(17) 0.0429(7) Uani 1 1 d . . . . .
H5 H 1.173703 0.505746 0.359565 0.051 Uiso 1 1 calc R . . . .
C27 C 0.6182(3) 0.52282(16) 0.44158(19) 0.0533(9) Uani 1 1 d . . . . .
H27A H 0.604256 0.561005 0.473707 0.080 Uiso 1 1 calc GR . . . .
H27B H 0.631610 0.481571 0.470134 0.080 Uiso 1 1 calc GR . . . .
H27C H 0.545171 0.516934 0.408300 0.080 Uiso 1 1 calc GR . . . .
B1 B 1.0886(3) 0.54508(14) 0.26015(18) 0.0289(7) Uani 1 1 d . . . . .
C7 C 1.0941(6) 0.39863(19) 0.2199(3) 0.0656(16) Uani 0.753(8) 1 d D U P A 1
H7A H 1.035397 0.360087 0.220815 0.079 Uiso 0.753(8) 1 calc R . P A 1
H7B H 1.171132 0.381633 0.199414 0.079 Uiso 0.753(8) 1 calc R . P A 1
C7A C 1.0297(10) 0.4087(7) 0.2359(5) 0.0655(17) Uani 0.247(8) 1 d D U P A 2
H7AA H 0.946931 0.416835 0.255070 0.079 Uiso 0.247(8) 1 calc R . P A 2
H7AB H 1.032406 0.360577 0.221534 0.079 Uiso 0.247(8) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O1 2.2362(16) . ?
La1 O2 2.6058(15) . ?
La1 C30 2.853(2) . ?
La1 C24 2.817(2) . ?
La1 C32 2.823(2) . ?
La1 C19 2.904(2) . ?
La1 C33 2.892(2) . ?
La1 C38 2.880(2) . ?
La1 C18 2.898(2) . ?
La1 C31 2.810(2) . ?
La1 C25 2.800(2) . ?
La1 C17 2.883(2) . ?
O1 B1 1.333(3) . ?
O2 C12 1.450(3) . ?
O2 C9 1.456(3) . ?
C35 C34 1.533(4) . ?
C11 C10 1.509(4) . ?
C11 C12 1.503(4) . ?
C30 C38 1.409(3) . ?
C30 C31 1.405(3) . ?
C30 C29 1.525(3) . ?
C13 C16 1.523(3) . ?
C13 C15 1.537(3) . ?
C13 C14 1.529(3) . ?
C13 C17 1.524(3) . ?
C20 C21 1.526(3) . ?
C20 C22 1.537(3) . ?
C20 C19 1.523(3) . ?
C20 C23 1.535(3) . ?
C10 C9 1.497(4) . ?
C34 C33 1.519(3) . ?
C34 C37 1.526(4) . ?
C34 C36 1.528(3) . ?
C4 C3 1.518(5) . ?
C4 C5 1.543(4) . ?
C24 C19 1.409(3) . ?
C24 C25 1.415(3) . ?
C32 C33 1.416(3) . ?
C32 C31 1.414(3) . ?
C19 C18 1.414(3) . ?
C33 C38 1.412(3) . ?
C18 C17 1.412(3) . ?
C25 C17 1.407(3) . ?
C29 C28 1.507(4) . ?
C29 C26 1.535(4) . ?
C29 C27 1.517(4) . ?
C3 C2 1.501(4) . ?
C1 C2 1.551(4) . ?
C1 C8 1.536(4) . ?
C1 B1 1.572(4) . ?
C6 C5 1.540(4) . ?
C6 C7 1.476(5) . ?
C6 C7A 1.476(5) . ?
C8 C7 1.486(6) . ?
C8 C7A 1.485(6) . ?
C5 B1 1.585(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
O1 La1 O2 85.33(6) . . ?
O1 La1 C30 89.62(6) . . ?
O1 La1 C24 124.91(6) . . ?
O1 La1 C32 128.47(6) . . ?
O1 La1 C19 139.18(6) . . ?
O1 La1 C33 103.46(6) . . ?
O1 La1 C38 81.78(6) . . ?
O1 La1 C18 115.44(6) . . ?
O1 La1 C31 118.21(6) . . ?
O1 La1 C25 96.78(6) . . ?
O1 La1 C17 92.05(6) . . ?
O2 La1 C30 136.34(6) . . ?
O2 La1 C24 124.38(6) . . ?
O2 La1 C32 105.87(6) . . ?
O2 La1 C19 97.23(6) . . ?
O2 La1 C33 91.85(6) . . ?
O2 La1 C38 108.17(6) . . ?
O2 La1 C18 79.52(6) . . ?
O2 La1 C31 134.86(6) . . ?
O2 La1 C25 121.19(6) . . ?
O2 La1 C17 92.73(6) . . ?
C30 La1 C19 113.90(6) . . ?
C30 La1 C33 47.44(6) . . ?
C30 La1 C38 28.45(6) . . ?
C30 La1 C18 139.75(6) . . ?
C30 La1 C17 130.82(6) . . ?
C24 La1 C30 93.55(6) . . ?
C24 La1 C32 90.20(6) . . ?
C24 La1 C19 28.45(6) . . ?
C24 La1 C33 118.46(7) . . ?
C24 La1 C38 120.41(6) . . ?
C24 La1 C18 46.49(6) . . ?
C24 La1 C17 47.39(6) . . ?
C32 La1 C30 47.63(6) . . ?
C32 La1 C19 90.16(6) . . ?
C32 La1 C33 28.67(7) . . ?
C32 La1 C38 46.75(6) . . ?
C32 La1 C18 116.04(6) . . ?
C32 La1 C17 135.78(6) . . ?
C33 La1 C19 117.10(6) . . ?
C33 La1 C18 139.04(6) . . ?
C38 La1 C19 134.07(6) . . ?
C38 La1 C33 28.33(6) . . ?
C38 La1 C18 162.08(6) . . ?
C38 La1 C17 157.52(6) . . ?
C18 La1 C19 28.22(6) . . ?
C31 La1 C30 28.72(6) . . ?
C31 La1 C24 75.24(7) . . ?
C31 La1 C32 29.08(6) . . ?
C31 La1 C19 88.40(6) . . ?
C31 La1 C33 47.42(6) . . ?
C31 La1 C38 46.71(6) . . ?
C31 La1 C18 116.43(6) . . ?
C31 La1 C17 121.70(6) . . ?
C25 La1 C30 102.47(6) . . ?
C25 La1 C24 29.18(6) . . ?
C25 La1 C32 116.86(7) . . ?
C25 La1 C19 47.42(6) . . ?
C25 La1 C33 142.59(7) . . ?
C25 La1 C38 130.40(6) . . ?
C25 La1 C18 46.64(6) . . ?
C25 La1 C31 95.25(7) . . ?
C25 La1 C17 28.62(6) . . ?
C17 La1 C19 47.20(6) . . ?
C17 La1 C33 164.13(6) . . ?
C17 La1 C18 28.28(6) . . ?
B1 O1 La1 175.49(18) . . ?
C12 O2 La1 129.90(13) . . ?
C12 O2 C9 108.38(18) . . ?
C9 O2 La1 121.45(14) . . ?
C12 C11 C10 101.9(2) . . ?
C38 C30 La1 76.84(12) . . ?
C38 C30 C29 127.2(2) . . ?
C31 C30 La1 73.95(12) . . ?
C31 C30 C38 106.63(19) . . ?
C31 C30 C29 126.0(2) . . ?
C29 C30 La1 119.21(14) . . ?
C16 C13 C15 109.2(2) . . ?
C16 C13 C14 108.8(2) . . ?
C16 C13 C17 111.42(19) . . ?
C14 C13 C15 108.3(2) . . ?
C17 C13 C15 108.31(19) . . ?
C17 C13 C14 110.66(19) . . ?
C21 C20 C22 108.2(2) . . ?
C21 C20 C23 109.5(2) . . ?
C19 C20 C21 111.54(19) . . ?
C19 C20 C22 108.53(19) . . ?
C19 C20 C23 110.94(19) . . ?
C23 C20 C22 108.0(2) . . ?
C9 C10 C11 103.0(2) . . ?
O2 C12 C11 105.79(19) . . ?
C33 C34 C35 108.1(2) . . ?
C33 C34 C37 111.2(2) . . ?
C33 C34 C36 111.4(2) . . ?
C37 C34 C35 108.6(2) . . ?
C37 C34 C36 109.0(2) . . ?
C36 C34 C35 108.5(2) . . ?
C3 C4 C5 115.0(3) . . ?
C19 C24 La1 79.23(12) . . ?
C19 C24 C25 108.8(2) . . ?
C25 C24 La1 74.75(12) . . ?
C33 C32 La1 78.38(13) . . ?
C31 C32 La1 74.99(12) . . ?
C31 C32 C33 108.31(19) . . ?
C20 C19 La1 123.85(14) . . ?
C24 C19 La1 72.32(12) . . ?
C24 C19 C20 127.5(2) . . ?
C24 C19 C18 106.12(19) . . ?
C18 C19 La1 75.62(12) . . ?
C18 C19 C20 125.87(19) . . ?
C34 C33 La1 125.21(15) . . ?
C32 C33 La1 72.95(12) . . ?
C32 C33 C34 125.8(2) . . ?
C38 C33 La1 75.38(13) . . ?
C38 C33 C34 127.1(2) . . ?
C38 C33 C32 106.3(2) . . ?
O2 C9 C10 106.1(2) . . ?
C30 C38 La1 74.71(12) . . ?
C30 C38 C33 110.0(2) . . ?
C33 C38 La1 76.29(12) . . ?
C19 C18 La1 76.16(12) . . ?
C17 C18 La1 75.28(12) . . ?
C17 C18 C19 110.09(19) . . ?
C30 C31 La1 77.33(12) . . ?
C30 C31 C32 108.8(2) . . ?
C32 C31 La1 75.94(12) . . ?
C24 C25 La1 76.06(12) . . ?
C17 C25 La1 78.96(13) . . ?
C17 C25 C24 108.57(19) . . ?
C13 C17 La1 120.98(14) . . ?
C18 C17 La1 76.44(12) . . ?
C18 C17 C13 126.1(2) . . ?
C25 C17 La1 72.42(12) . . ?
C25 C17 C13 127.3(2) . . ?
C25 C17 C18 106.38(19) . . ?
C30 C29 C26 110.1(2) . . ?
C28 C29 C30 111.7(2) . . ?
C28 C29 C26 108.2(3) . . ?
C28 C29 C27 110.1(2) . . ?
C27 C29 C30 109.3(2) . . ?
C27 C29 C26 107.3(2) . . ?
C2 C3 C4 114.5(2) . . ?
C2 C1 B1 107.9(2) . . ?
C8 C1 C2 113.4(3) . . ?
C8 C1 B1 107.9(3) . . ?
C3 C2 C1 114.5(3) . . ?
C7 C6 C5 115.5(3) . . ?
C7A C6 C5 116.0(5) . . ?
C7 C8 C1 116.3(3) . . ?
C7A C8 C1 117.8(5) . . ?
C4 C5 B1 105.7(2) . . ?
C6 C5 C4 113.8(2) . . ?
C6 C5 B1 109.7(2) . . ?
O1 B1 C1 125.1(3) . . ?
O1 B1 C5 125.2(3) . . ?
C1 B1 C5 109.6(2) . . ?
C6 C7 C8 118.7(3) . . ?
C6 C7A C8 118.8(3) . . ?


_olex2_date_sample_data_collection 2018-02-08
_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 1.202
_oxdiff_exptl_absorpt_empirical_full_min 0.814
####################################################################### 
# 
# 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_compound12
_database_code_depnum_ccdc_archive 'CCDC 2161849'
loop_
_audit_author_name
_audit_author_address
'Wenshan ren  wenshan'
;southwest university
China
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H126 Ce3 P7, C7 H8'
_chemical_formula_sum            'C85 H134 Ce3 P7'
_chemical_formula_weight         1793.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 P1 Ce1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.7799(5)
_cell_length_b                   14.8493(5)
_cell_length_c                   22.4110(9)
_cell_angle_alpha                74.202(4)
_cell_angle_beta                 81.751(3)
_cell_angle_gamma                68.303(3)
_cell_volume                     4392.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11020
_cell_measurement_temperature    180.01(10)
_cell_measurement_theta_max      71.5320
_cell_measurement_theta_min      4.2730
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.350
_exptl_absorpt_coefficient_mu    13.295
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1846
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29866
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.900
_diffrn_reflns_theta_min         3.444
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00   9.00   1.00    8.07    --  -35.97  57.00-120.00   48
  2  ω   -102.00 -35.00   1.00    8.07    --  -35.97 -38.00   0.00   67
  3  ω   -103.00  33.00   1.00    8.07    --  -35.97   0.00-150.00  136
  4  ω     28.00  54.00   1.00    8.07    --   35.97-126.00-180.00   26
  5  ω      9.00  75.00   1.00    8.07    --   35.97 -99.00   0.00   66
  6  ω     24.00  73.00   1.00    8.07    --   35.97-126.00 -30.00   49
  7  ω      7.00  69.00   1.00    8.07    --   35.97 -99.00 120.00   62
  8  ω      7.00  74.00   1.00    8.07    --   35.97 -99.00-150.00   67
  9  ω     42.00 104.00   1.00   32.31    --  107.97 -61.00  60.00   62
 10  ω     44.00  71.00   1.00   32.31    --  107.97 -45.00-150.00   27
 11  ω     45.00 109.00   1.00   32.31    --  107.97 -95.00-180.00   64
 12  ω     48.00  88.00   1.00   32.31    --  107.97 -95.00   0.00   40
 13  ω     91.00 129.00   1.00   32.31    --  107.97 -30.00  30.00   38
 14  ω     39.00  85.00   1.00   32.31    --  107.97 -95.00  60.00   46
 15  ω     57.00 123.00   1.00   32.31    --  107.97 -45.00 -30.00   66
 16  ω     74.00 112.00   1.00   32.31    --  107.97-112.00 120.00   38
 17  ω     38.00  79.00   1.00   32.31    --  107.97 -30.00 -60.00   41
 18  ω     87.00 112.00   1.00   32.31    --  107.97-112.00   0.00   25
 19  ω     47.00  74.00   1.00   32.31    --  107.97-112.00   0.00   27
 20  ω    103.00 163.00   1.00   32.31    --  107.97 112.00  60.00   60
 21  ω     43.00  86.00   1.00   32.31    --  107.97 -77.00-150.00   43
 22  ω     73.00 178.00   1.00   32.31    --  107.97  15.00  60.00  105
 23  ω     63.00 105.00   1.00   32.31    --  107.97 -95.00 -90.00   42
 24  ω     87.00 115.00   1.00   32.31    --  107.97 -45.00-150.00   28
 25  ω     38.00 119.00   1.00   32.31    --  107.97 -30.00 120.00   81
 26  ω     91.00 176.00   1.00   32.31    --  107.97  45.00 120.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0714788000
_diffrn_orient_matrix_UB_12      -0.1018480000
_diffrn_orient_matrix_UB_13      0.0324902000
_diffrn_orient_matrix_UB_21      -0.0521378000
_diffrn_orient_matrix_UB_22      0.0144801000
_diffrn_orient_matrix_UB_23      0.0631520000
_diffrn_orient_matrix_UB_31      -0.0691810000
_diffrn_orient_matrix_UB_32      -0.0513389000
_diffrn_orient_matrix_UB_33      -0.0084617000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14436
_reflns_number_total             16825
_reflns_odcompleteness_completeness 99.96
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.252
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         16825
_refine_ls_number_restraints     279
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.031
_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)+(0.0720P)²+5.5350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1371
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C32-C34 \\sim C32A-C34 \\sim C32A-C35 \\sim C32-C28 \\sim C32A-C28 \\sim
C33A-C32A
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C32 \\sim C27: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002
C29A \\sim C30A \\sim C31 \\sim C27 \\sim C28 \\sim C27A \\sim C29 \\sim C30:
within 1.7A with sigma of 0.001 and sigma for terminal atoms of 0.002
C79 \\sim C85 \\sim C84 \\sim C83 \\sim C82 \\sim C81 \\sim C80: within 1.7A
with sigma of 0.001 and sigma for terminal atoms of 0.001
C32 \\sim C32A \\sim C33 \\sim C35 \\sim C34 \\sim C33A: within 1.7A with sigma
of 0.001 and sigma for terminal atoms of 0.002
C57 \\sim C55 \\sim C56 \\sim C58: within 1.7A with sigma of 0.001 and sigma
for terminal atoms of 0.002
C49 \\sim C52 \\sim C50 \\sim C51: within 1.7A with sigma of 0.001 and sigma
for terminal atoms of 0.002
C45 \\sim C42 \\sim C44 \\sim C43: within 1.7A with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(C81) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C85)
\\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=1-FVAR(1)
 Sof(C30)=Sof(H30)=Sof(C29)=Sof(H29)=FVAR(1)
 Sof(C27A)=Sof(H27A)=1-FVAR(2)
 Sof(C27)=Sof(H27)=FVAR(2)
 Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(3)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(3)
 Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C32A)=1-FVAR(4)
 Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C32)=FVAR(4)
 Sof(Ce1A)=1-FVAR(5)
 Sof(Ce1)=FVAR(5)
 Sof(Ce2A)=1-FVAR(6)
 Sof(Ce2)=FVAR(6)
 Sof(Ce3A)=1-FVAR(7)
 Sof(Ce3)=FVAR(7)
5.a Ternary CH refined with riding coordinates:
 C29A(H29A), C30A(H30A), C27A(H27A)
5.b Aromatic/amide H refined with riding coordinates:
 C66(H66), C14(H14), C73(H73), C40(H40), C72(H72), C53(H53), C59(H59),
 C60(H60), C21(H21), C27(H27), C20(H20), C47(H47), C7(H7), C1(H1), C8(H8),
 C46(H46), C30(H30), C29(H29), C83(H83), C84(H84), C80(H80), C81(H81), C82(H82)
5.c Fitted hexagon refined as free rotating group:
 C83(C84,C79,C80,C81,C82)
5.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C5(H5A,H5B,H5C), C71(H71A,H71B,
 H71C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C37(H37A,H37B,H37C), C58(H58A,
 H58B,H58C), C69(H69A,H69B,H69C), C39(H39A,H39B,H39C), C76(H76A,H76B,H76C),
 C70(H70A,H70B,H70C), C35(H35A,H35B,H35C), C35(H35D,H35E,H35F), C65(H65A,H65B,
 H65C), C11(H11A,H11B,H11C), C6(H6A,H6B,H6C), C34(H34A,H34B,H34C), C34(H34D,
 H34E,H34F), C19(H19A,H19B,H19C), C63(H63A,H63B,H63C), C43(H43A,H43B,H43C),
 C78(H78A,H78B,H78C), C64(H64A,H64B,H64C), C38(H38A,H38B,H38C), C50(H50A,H50B,
 H50C), C77(H77A,H77B,H77C), C51(H51A,H51B,H51C), C12(H12A,H12B,H12C), C17(H17A,
 H17B,H17C), C56(H56A,H56B,H56C), C52(H52A,H52B,H52C), C44(H44A,H44B,H44C),
 C4(H4A,H4B,H4C), C45(H45A,H45B,H45C), C57(H57A,H57B,H57C), C13(H13A,H13B,H13C),
  C33(H33A,H33B,H33C), C85(H85A,H85B,H85C), C33A(H33D,H33E,H33F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce3 Ce 0.09356(16) 0.7798(3) 0.15416(16) 0.0344(4) Uani 0.75(2) 1 d . . P A 1
Ce1 Ce 0.5053(3) 0.6653(3) 0.26452(19) 0.0344(6) Uani 0.39(3) 1 d . . P A 1
Ce2 Ce 0.3191(3) 0.32918(18) 0.28753(19) 0.0413(3) Uani 0.729(19) 1 d . . P A 1
P2 P 0.42109(9) 0.49210(9) 0.27694(6) 0.0426(3) Uani 1 1 d . . . . .
P3 P 0.20411(10) 0.54868(10) 0.21702(7) 0.0475(3) Uani 1 1 d . . . . .
P4 P 0.29580(10) 0.73042(10) 0.20619(7) 0.0447(3) Uani 1 1 d . . . . .
P1 P 0.34088(10) 0.57864(10) 0.19328(6) 0.0447(3) Uani 1 1 d . . . . .
P7 P 0.22714(10) 0.70689(11) 0.29929(7) 0.0478(3) Uani 1 1 d . . . . .
P5 P 0.31282(10) 0.55157(11) 0.34636(6) 0.0469(3) Uani 1 1 d . . . . .
P6 P 0.17045(10) 0.58415(11) 0.30754(7) 0.0506(3) Uani 1 1 d . . . . .
C2 C 0.6379(4) 0.6032(4) 0.1580(3) 0.0488(12) Uani 1 1 d . . . . .
C15 C 0.4760(4) 0.7385(4) 0.3666(3) 0.0504(13) Uani 1 1 d . . . . .
C74 C 0.0160(4) 0.9601(4) 0.1878(3) 0.0498(13) Uani 1 1 d . . . . .
C67 C -0.0641(4) 0.8503(4) 0.2357(3) 0.0496(13) Uani 1 1 d . . . . .
C66 C 0.0058(4) 0.8903(4) 0.2431(3) 0.0479(12) Uani 1 1 d . . . . .
H66 H 0.039652 0.873310 0.278736 0.057 Uiso 1 1 calc R . . A .
C14 C 0.4887(4) 0.6366(4) 0.3898(3) 0.0471(12) Uani 1 1 d . . . . .
H14 H 0.439811 0.612347 0.409936 0.056 Uiso 1 1 calc R . . A .
C16 C 0.3916(5) 0.8296(4) 0.3766(3) 0.0580(15) Uani 1 1 d . . . . .
C75 C 0.0696(5) 1.0340(4) 0.1775(3) 0.0575(15) Uani 1 1 d . . . . .
C48 C 0.1503(5) 0.2923(4) 0.3365(3) 0.0592(15) Uani 1 1 d . . . . .
C10 C 0.5381(5) 0.8844(5) 0.1298(3) 0.0603(16) Uani 1 1 d . . . . .
C23 C 0.6367(4) 0.4658(4) 0.4034(3) 0.0486(12) Uani 1 1 d . . . . .
C61 C 0.0369(4) 0.7321(4) 0.0523(2) 0.0447(11) Uani 1 1 d . . . . .
C24 C 0.5624(4) 0.4122(4) 0.4281(3) 0.0553(14) Uani 1 1 d . . . . .
H24A H 0.523662 0.437508 0.462099 0.083 Uiso 1 1 calc GR . . . .
H24B H 0.596524 0.341830 0.442050 0.083 Uiso 1 1 calc GR . . . .
H24C H 0.520893 0.423888 0.395511 0.083 Uiso 1 1 calc GR . . . .
C22 C 0.5855(4) 0.5763(4) 0.3783(3) 0.0482(12) Uani 1 1 d . . . . .
C28 C 0.3941(4) 0.2708(4) 0.1709(3) 0.0544(8) Uani 1 1 d D U . . .
C68 C -0.1113(4) 0.7862(5) 0.2853(3) 0.0544(14) Uani 1 1 d . . . . .
C73 C -0.0462(4) 0.9612(4) 0.1454(3) 0.0550(14) Uani 1 1 d . . . . .
H73 H -0.054206 1.000420 0.105034 0.066 Uiso 1 1 calc R . . A .
C49 C 0.0577(6) 0.3274(7) 0.3025(5) 0.0842(14) Uani 1 1 d . U . . .
C40 C 0.1724(6) 0.3328(5) 0.3794(3) 0.0663(17) Uani 1 1 d . . . . .
H40 H 0.135472 0.395150 0.386671 0.080 Uiso 1 1 calc R . . A .
C72 C -0.0943(4) 0.8932(4) 0.1742(3) 0.0543(14) Uani 1 1 d . . . . .
H72 H -0.138415 0.878958 0.155813 0.065 Uiso 1 1 calc R . . A .
C54 C 0.1741(4) 0.7788(4) 0.0277(2) 0.0479(12) Uani 1 1 d . . . . .
C55 C 0.2716(6) 0.7811(8) -0.0001(4) 0.0813(13) Uani 1 1 d . U . . .
C36 C 0.5912(5) 0.1525(5) 0.2892(3) 0.0595(15) Uani 1 1 d . . . . .
C26 C 0.7024(6) 0.4151(6) 0.3552(4) 0.0749(19) Uani 1 1 d . . . . .
H26A H 0.734777 0.345846 0.373967 0.112 Uiso 1 1 calc GR . . . .
H26B H 0.750132 0.446303 0.338743 0.112 Uiso 1 1 calc GR . . . .
H26C H 0.664171 0.420902 0.322265 0.112 Uiso 1 1 calc GR . . . .
C53 C 0.1397(4) 0.6981(4) 0.0449(3) 0.0482(12) Uani 1 1 d . . . . .
H53 H 0.179397 0.631352 0.050506 0.058 Uiso 1 1 calc R . . A .
C5 C 0.7535(5) 0.5064(6) 0.0888(4) 0.0709(18) Uani 1 1 d . . . . .
H5A H 0.730888 0.560429 0.053228 0.106 Uiso 1 1 calc GR . . . .
H5B H 0.774781 0.444087 0.076848 0.106 Uiso 1 1 calc GR . . . .
H5C H 0.806992 0.512558 0.105131 0.106 Uiso 1 1 calc GR . . . .
C59 C 0.0890(5) 0.8666(4) 0.0279(3) 0.0531(13) Uani 1 1 d . . . . .
H59 H 0.088546 0.931477 0.020585 0.064 Uiso 1 1 calc R . . A .
C71 C -0.2201(4) 0.8454(5) 0.2928(4) 0.0692(18) Uani 1 1 d . . . . .
H71A H -0.228149 0.904837 0.305382 0.104 Uiso 1 1 calc GR . . . .
H71B H -0.250514 0.805228 0.323687 0.104 Uiso 1 1 calc GR . . . .
H71C H -0.250002 0.863319 0.253891 0.104 Uiso 1 1 calc GR . . . .
C62 C -0.0296(5) 0.6731(5) 0.0580(3) 0.0542(14) Uani 1 1 d . . . . .
C41 C 0.2581(6) 0.2672(5) 0.4107(4) 0.074(2) Uani 1 1 d . . . . .
C18 C 0.3524(6) 0.8995(5) 0.3148(4) 0.078(2) Uani 1 1 d . . . . .
H18A H 0.404416 0.916711 0.289294 0.117 Uiso 1 1 calc GR . . . .
H18B H 0.302153 0.959079 0.322322 0.117 Uiso 1 1 calc GR . . . .
H18C H 0.326098 0.866790 0.293980 0.117 Uiso 1 1 calc GR . . . .
C25 C 0.6966(6) 0.4526(5) 0.4579(3) 0.0669(18) Uani 1 1 d . . . . .
H25A H 0.653797 0.481153 0.489557 0.100 Uiso 1 1 calc GR . . . .
H25B H 0.743364 0.485466 0.443470 0.100 Uiso 1 1 calc GR . . . .
H25C H 0.729909 0.382741 0.474553 0.100 Uiso 1 1 calc GR . . . .
C37 C 0.6814(5) 0.1238(6) 0.2461(4) 0.0717(19) Uani 1 1 d . . . . .
H37A H 0.685160 0.182441 0.215936 0.108 Uiso 1 1 calc GR . . . .
H37B H 0.677342 0.076995 0.225246 0.108 Uiso 1 1 calc GR . . . .
H37C H 0.738654 0.094001 0.269977 0.108 Uiso 1 1 calc GR . . . .
C58 C 0.2701(6) 0.7967(7) -0.0691(4) 0.0835(15) Uani 1 1 d . U . . .
H58A H 0.243798 0.751660 -0.077748 0.125 Uiso 1 1 calc GR . . . .
H58B H 0.335337 0.784287 -0.087011 0.125 Uiso 1 1 calc GR . . . .
H58C H 0.230325 0.864242 -0.086684 0.125 Uiso 1 1 calc GR . . . .
C60 C 0.0056(5) 0.8370(4) 0.0413(3) 0.0544(14) Uani 1 1 d . . . . .
H60 H -0.058810 0.879658 0.042606 0.065 Uiso 1 1 calc R . . A .
C69 C -0.0673(5) 0.7596(6) 0.3484(3) 0.0675(17) Uani 1 1 d . . . . .
H69A H 0.001365 0.723393 0.345142 0.101 Uiso 1 1 calc GR . . . .
H69B H -0.098121 0.719135 0.378716 0.101 Uiso 1 1 calc GR . . . .
H69C H -0.077668 0.819751 0.360905 0.101 Uiso 1 1 calc GR . . . .
C39 C 0.5980(7) 0.2280(6) 0.3215(4) 0.089(3) Uani 1 1 d . . . . .
H39A H 0.657521 0.200295 0.342983 0.134 Uiso 1 1 calc GR . . . .
H39B H 0.543512 0.243250 0.350637 0.134 Uiso 1 1 calc GR . . . .
H39C H 0.597259 0.288008 0.291075 0.134 Uiso 1 1 calc GR . . . .
C21 C 0.6329(5) 0.6448(5) 0.3447(3) 0.0638(17) Uani 1 1 d . . . . .
H21 H 0.697996 0.627316 0.330581 0.077 Uiso 1 1 calc R . . A .
C9 C 0.5799(5) 0.7726(5) 0.1545(3) 0.0653(17) Uani 1 1 d . . . . .
C76 C 0.1350(6) 1.0089(5) 0.2315(4) 0.074(2) Uani 1 1 d . . . . .
H76A H 0.095256 1.016375 0.268903 0.112 Uiso 1 1 calc GR . . . .
H76B H 0.171241 1.053415 0.222432 0.112 Uiso 1 1 calc GR . . . .
H76C H 0.179376 0.941369 0.236854 0.112 Uiso 1 1 calc GR . . . .
C3 C 0.6720(6) 0.5095(6) 0.1377(4) 0.078(2) Uani 1 1 d . . . . .
C27 C 0.4771(6) 0.2695(6) 0.2007(4) 0.0547(8) Uani 0.730(11) 1 d . U P A 1
H27 H 0.509803 0.314584 0.185465 0.066 Uiso 0.730(11) 1 calc R . P A 1
C20 C 0.5662(5) 0.7413(5) 0.3364(4) 0.0678(19) Uani 1 1 d . . . . .
H20 H 0.578744 0.798725 0.314582 0.081 Uiso 1 1 calc R . . A .
C42 C 0.3004(9) 0.2693(9) 0.4668(5) 0.1073(19) Uani 1 1 d . U . . .
C47 C 0.2251(6) 0.2007(5) 0.3363(5) 0.083(3) Uani 1 1 d . . . . .
H47 H 0.230606 0.157714 0.311487 0.099 Uiso 1 1 calc R . . A .
C7 C 0.6905(5) 0.6218(5) 0.2006(3) 0.0621(16) Uani 1 1 d . . . . .
H7 H 0.739178 0.573288 0.225634 0.075 Uiso 1 1 calc R . . A .
C70 C -0.1000(5) 0.6912(5) 0.2663(4) 0.0679(18) Uani 1 1 d . . . . .
H70A H -0.135126 0.708344 0.229630 0.102 Uiso 1 1 calc GR . . . .
H70B H -0.125511 0.649215 0.299361 0.102 Uiso 1 1 calc GR . . . .
H70C H -0.032206 0.656276 0.258048 0.102 Uiso 1 1 calc GR . . . .
C35 C 0.4020(6) 0.2438(6) 0.0670(3) 0.0752(12) Uani 1 1 d D U . . .
H35A H 0.470494 0.209242 0.072495 0.113 Uiso 0.708(14) 1 calc GR . P A 1
H35B H 0.391217 0.275509 0.023896 0.113 Uiso 0.708(14) 1 calc GR . P A 1
H35C H 0.368142 0.197129 0.080795 0.113 Uiso 0.708(14) 1 calc GR . P A 1
H35D H 0.451206 0.273443 0.061934 0.113 Uiso 0.292(14) 1 calc GR . P A 2
H35E H 0.365097 0.269629 0.030349 0.113 Uiso 0.292(14) 1 calc GR . P A 2
H35F H 0.432307 0.172733 0.073628 0.113 Uiso 0.292(14) 1 calc GR . P A 2
C1 C 0.5687(5) 0.7003(6) 0.1338(3) 0.0667(18) Uani 1 1 d . . . . .
H1 H 0.521288 0.712061 0.106687 0.080 Uiso 1 1 calc R . . A .
C31 C 0.5004(5) 0.1956(4) 0.2527(3) 0.0560(8) Uani 1 1 d . U . . .
C8 C 0.6564(5) 0.7246(5) 0.1980(3) 0.0635(16) Uani 1 1 d . . . . .
H8 H 0.679026 0.755905 0.220282 0.076 Uiso 1 1 calc R . . A .
C65 C -0.1362(5) 0.7357(6) 0.0663(4) 0.079(2) Uani 1 1 d . . . . .
H65A H -0.147162 0.753344 0.105514 0.118 Uiso 1 1 calc GR . . . .
H65B H -0.176315 0.698166 0.065040 0.118 Uiso 1 1 calc GR . . . .
H65C H -0.152405 0.795337 0.033410 0.118 Uiso 1 1 calc GR . . . .
C11 C 0.4293(6) 0.9250(6) 0.1282(6) 0.102(3) Uani 1 1 d . . . . .
H11A H 0.408462 0.888964 0.106574 0.153 Uiso 1 1 calc GR . . . .
H11B H 0.408324 0.994395 0.107034 0.153 Uiso 1 1 calc GR . . . .
H11C H 0.401361 0.917797 0.169816 0.153 Uiso 1 1 calc GR . . . .
C6 C 0.6957(8) 0.4171(6) 0.1881(4) 0.097(3) Uani 1 1 d . . . . .
H6A H 0.750345 0.411049 0.209410 0.146 Uiso 1 1 calc GR . . . .
H6B H 0.711749 0.360422 0.170696 0.146 Uiso 1 1 calc GR . . . .
H6C H 0.640466 0.420006 0.216821 0.146 Uiso 1 1 calc GR . . . .
C46 C 0.2919(6) 0.1858(5) 0.3819(5) 0.088(3) Uani 1 1 d . . . . .
H46 H 0.348764 0.130938 0.391085 0.106 Uiso 1 1 calc R . . A .
C34 C 0.2539(5) 0.3669(6) 0.1022(4) 0.0762(12) Uani 1 1 d D U . . .
H34A H 0.227231 0.314679 0.118592 0.114 Uiso 0.708(14) 1 calc GR . P A 1
H34B H 0.236955 0.397265 0.059781 0.114 Uiso 0.708(14) 1 calc GR . P A 1
H34C H 0.227772 0.416342 0.126200 0.114 Uiso 0.708(14) 1 calc GR . P A 1
H34D H 0.206405 0.377815 0.135992 0.114 Uiso 0.292(14) 1 calc GR . P A 2
H34E H 0.223445 0.365889 0.067463 0.114 Uiso 0.292(14) 1 calc GR . P A 2
H34F H 0.280227 0.419823 0.090472 0.114 Uiso 0.292(14) 1 calc GR . P A 2
C19 C 0.4246(6) 0.8844(6) 0.4131(5) 0.084(3) Uani 1 1 d . . . . .
H19A H 0.440008 0.843487 0.454188 0.127 Uiso 1 1 calc GR . . . .
H19B H 0.373190 0.946082 0.415668 0.127 Uiso 1 1 calc GR . . . .
H19C H 0.481364 0.897946 0.392407 0.127 Uiso 1 1 calc GR . . . .
C63 C -0.0030(6) 0.5828(6) 0.1121(4) 0.087(3) Uani 1 1 d . . . . .
H63A H 0.064809 0.543901 0.107797 0.131 Uiso 1 1 calc GR . . . .
H63B H -0.041714 0.542894 0.112756 0.131 Uiso 1 1 calc GR . . . .
H63C H -0.015151 0.604100 0.150192 0.131 Uiso 1 1 calc GR . . . .
C43 C 0.3923(8) 0.2901(8) 0.4524(4) 0.105(2) Uani 1 1 d . U . . .
H43A H 0.441245 0.236532 0.437285 0.157 Uiso 1 1 calc GR . . . .
H43B H 0.413531 0.295764 0.489340 0.157 Uiso 1 1 calc GR . . . .
H43C H 0.382031 0.351410 0.421306 0.157 Uiso 1 1 calc GR . . . .
C78 C 0.1338(7) 1.0345(7) 0.1165(4) 0.088(2) Uani 1 1 d . . . . .
H78A H 0.182403 0.969461 0.118747 0.131 Uiso 1 1 calc GR . . . .
H78B H 0.165021 1.082733 0.110818 0.131 Uiso 1 1 calc GR . . . .
H78C H 0.093715 1.051449 0.082163 0.131 Uiso 1 1 calc GR . . . .
C64 C -0.0181(7) 0.6412(7) -0.0034(4) 0.089(3) Uani 1 1 d . . . . .
H64A H -0.032660 0.699303 -0.037359 0.133 Uiso 1 1 calc GR . . . .
H64B H -0.062047 0.606605 -0.002197 0.133 Uiso 1 1 calc GR . . . .
H64C H 0.047749 0.597867 -0.008968 0.133 Uiso 1 1 calc GR . . . .
C38 C 0.5890(6) 0.0603(6) 0.3385(5) 0.107(4) Uani 1 1 d . . . . .
H38A H 0.581034 0.013323 0.319414 0.160 Uiso 1 1 calc GR . . . .
H38B H 0.535610 0.078643 0.367940 0.160 Uiso 1 1 calc GR . . . .
H38C H 0.649124 0.030415 0.359518 0.160 Uiso 1 1 calc GR . . . .
C50 C -0.0081(6) 0.4298(7) 0.3092(5) 0.0901(16) Uani 1 1 d . U . . .
H50A H -0.023514 0.428759 0.352409 0.135 Uiso 1 1 calc GR . . . .
H50B H -0.067042 0.448999 0.288269 0.135 Uiso 1 1 calc GR . . . .
H50C H 0.024458 0.476850 0.291172 0.135 Uiso 1 1 calc GR . . . .
C77 C -0.0062(6) 1.1377(5) 0.1742(6) 0.099(3) Uani 1 1 d . . . . .
H77A H -0.043803 1.157399 0.138285 0.148 Uiso 1 1 calc GR . . . .
H77B H 0.025908 1.184362 0.171371 0.148 Uiso 1 1 calc GR . . . .
H77C H -0.048664 1.136618 0.210893 0.148 Uiso 1 1 calc GR . . . .
C51 C 0.0027(6) 0.2572(7) 0.3269(5) 0.0863(16) Uani 1 1 d . U . . .
H51A H 0.043664 0.191279 0.323249 0.130 Uiso 1 1 calc GR . . . .
H51B H -0.054090 0.278848 0.303323 0.130 Uiso 1 1 calc GR . . . .
H51C H -0.016781 0.256311 0.369711 0.130 Uiso 1 1 calc GR . . . .
C12 C 0.5840(8) 0.9100(7) 0.0642(4) 0.098(3) Uani 1 1 d . . . . .
H12A H 0.653708 0.882472 0.065661 0.148 Uiso 1 1 calc GR . . . .
H12B H 0.563754 0.981155 0.049105 0.148 Uiso 1 1 calc GR . . . .
H12C H 0.563081 0.882293 0.036989 0.148 Uiso 1 1 calc GR . . . .
C17 C 0.3082(6) 0.7991(6) 0.4154(4) 0.0731(19) Uani 1 1 d . . . . .
H17A H 0.289237 0.759805 0.395240 0.110 Uiso 1 1 calc GR . . . .
H17B H 0.253392 0.857872 0.419051 0.110 Uiso 1 1 calc GR . . . .
H17C H 0.329831 0.760578 0.455927 0.110 Uiso 1 1 calc GR . . . .
C56 C 0.3505(6) 0.6814(7) 0.0214(4) 0.0883(16) Uani 1 1 d . U . . .
H56A H 0.355883 0.667873 0.065423 0.132 Uiso 1 1 calc GR . . . .
H56B H 0.411470 0.682976 0.000503 0.132 Uiso 1 1 calc GR . . . .
H56C H 0.334203 0.630027 0.012063 0.132 Uiso 1 1 calc GR . . . .
C52 C 0.0784(6) 0.3333(7) 0.2325(5) 0.0886(16) Uani 1 1 d . U . . .
H52A H 0.100123 0.388490 0.213491 0.133 Uiso 1 1 calc GR . . . .
H52B H 0.019879 0.342666 0.214046 0.133 Uiso 1 1 calc GR . . . .
H52C H 0.128070 0.272501 0.226431 0.133 Uiso 1 1 calc GR . . . .
C32 C 0.3633(5) 0.3238(7) 0.1055(3) 0.0753(12) Uani 0.708(14) 1 d D U P A 1
C30 C 0.4275(6) 0.1454(6) 0.2638(5) 0.0551(8) Uani 0.689(7) 1 d . U P A 1
H30 H 0.424042 0.092347 0.296533 0.066 Uiso 0.689(7) 1 calc R . P A 1
C44 C 0.3009(9) 0.1860(8) 0.5201(4) 0.110(2) Uani 1 1 d . U . . .
H44A H 0.238766 0.177455 0.525170 0.165 Uiso 1 1 calc GR . . . .
H44B H 0.313271 0.200004 0.556905 0.165 Uiso 1 1 calc GR . . . .
H44C H 0.351069 0.126076 0.513088 0.165 Uiso 1 1 calc GR . . . .
C4 C 0.5852(6) 0.5086(9) 0.1044(6) 0.110(4) Uani 1 1 d . . . . .
H4A H 0.532892 0.503381 0.134299 0.164 Uiso 1 1 calc GR . . . .
H4B H 0.607518 0.452688 0.085692 0.164 Uiso 1 1 calc GR . . . .
H4C H 0.562533 0.569347 0.072850 0.164 Uiso 1 1 calc GR . . . .
C45 C 0.2269(9) 0.3656(9) 0.4907(5) 0.111(2) Uani 1 1 d . U . . .
H45A H 0.223360 0.425131 0.459058 0.166 Uiso 1 1 calc GR . . . .
H45B H 0.250394 0.368382 0.527696 0.166 Uiso 1 1 calc GR . . . .
H45C H 0.163143 0.360634 0.499527 0.166 Uiso 1 1 calc GR . . . .
C57 C 0.2977(7) 0.8588(8) 0.0152(4) 0.0888(16) Uani 1 1 d . U . . .
H57A H 0.253982 0.923555 -0.004029 0.133 Uiso 1 1 calc GR . . . .
H57B H 0.363315 0.852869 0.000185 0.133 Uiso 1 1 calc GR . . . .
H57C H 0.292640 0.850637 0.059408 0.133 Uiso 1 1 calc GR . . . .
C13 C 0.5687(8) 0.9378(7) 0.1695(4) 0.098(3) Uani 1 1 d . . . . .
H13A H 0.536679 0.929112 0.210008 0.147 Uiso 1 1 calc GR . . . .
H13B H 0.550436 1.007632 0.149885 0.147 Uiso 1 1 calc GR . . . .
H13C H 0.638058 0.909629 0.173409 0.147 Uiso 1 1 calc GR . . . .
C29 C 0.3644(7) 0.1949(6) 0.2144(5) 0.0549(8) Uani 0.689(7) 1 d . U P A 1
H29 H 0.309999 0.180196 0.210369 0.066 Uiso 0.689(7) 1 calc R . P A 1
C83 C 0.1681(7) 0.0102(10) 0.5136(5) 0.163(2) Uani 1 1 d . U . . .
H83 H 0.225447 -0.006476 0.489155 0.196 Uiso 1 1 calc R . . . .
C84 C 0.0973(10) 0.1044(9) 0.4973(4) 0.163(2) Uani 1 1 d G U . . .
H84 H 0.107298 0.150643 0.462018 0.196 Uiso 1 1 calc R . . . .
C79 C 0.0115(8) 0.1294(7) 0.5338(6) 0.163(2) Uani 1 1 d G U . . .
C80 C -0.0034(7) 0.0602(10) 0.5865(5) 0.163(2) Uani 1 1 d G U . . .
H80 H -0.060789 0.076919 0.610905 0.196 Uiso 1 1 calc R . . . .
C81 C 0.0674(9) -0.0339(8) 0.6028(4) 0.163(2) Uani 1 1 d G U . . .
H81 H 0.057359 -0.080201 0.638043 0.196 Uiso 1 1 calc R . . . .
C82 C 0.1531(8) -0.0589(7) 0.5663(6) 0.164(2) Uani 1 1 d G U . . .
H82 H 0.200477 -0.121899 0.577169 0.196 Uiso 1 1 calc R . . . .
C33 C 0.4034(9) 0.4061(8) 0.0804(5) 0.0744(16) Uani 0.675(11) 1 d . U P A 1
H33A H 0.379335 0.453398 0.105870 0.112 Uiso 0.675(11) 1 calc GR . P A 1
H33B H 0.383482 0.438873 0.038690 0.112 Uiso 0.675(11) 1 calc GR . P A 1
H33C H 0.473332 0.379017 0.080379 0.112 Uiso 0.675(11) 1 calc GR . P A 1
C85 C -0.0556(12) 0.2275(12) 0.5216(8) 0.164(2) Uani 1 1 d . U . . .
H85A H -0.021110 0.273702 0.510149 0.247 Uiso 1 1 calc GR . . . .
H85B H -0.096704 0.238519 0.558106 0.247 Uiso 1 1 calc GR . . . .
H85C H -0.094983 0.237425 0.488198 0.247 Uiso 1 1 calc GR . . . .
C29A C 0.4302(14) 0.3483(14) 0.1578(10) 0.0544(9) Uani 0.311(7) 1 d . U P A 2
H29A H 0.416655 0.405847 0.122025 0.065 Uiso 0.311(7) 1 calc R . P A 2
C30A C 0.5036(15) 0.3155(14) 0.1985(10) 0.0544(9) Uani 0.311(7) 1 d . U P A 2
H30A H 0.551933 0.346854 0.197371 0.065 Uiso 0.311(7) 1 calc R . P A 2
C27A C 0.4430(16) 0.1904(16) 0.2117(12) 0.0549(8) Uani 0.270(11) 1 d . U P A 2
H27A H 0.425041 0.130720 0.219893 0.066 Uiso 0.270(11) 1 calc R . P A 2
C33A C 0.2762(13) 0.2001(13) 0.1412(11) 0.0754(19) Uani 0.325(11) 1 d D U P A 2
H33D H 0.317302 0.133761 0.138611 0.113 Uiso 0.325(11) 1 calc GR . P A 2
H33E H 0.223422 0.223482 0.113975 0.113 Uiso 0.325(11) 1 calc GR . P A 2
H33F H 0.250454 0.199540 0.183085 0.113 Uiso 0.325(11) 1 calc GR . P A 2
C32A C 0.3348(5) 0.2685(7) 0.1222(3) 0.0755(12) Uani 0.292(14) 1 d D U P A 2
Ce1A Ce 0.5067(2) 0.6582(3) 0.2544(4) 0.0479(6) Uani 0.61(3) 1 d . . P A 2
Ce2A Ce 0.3367(5) 0.3389(4) 0.2738(5) 0.0334(10) Uani 0.271(19) 1 d . . P A 2
Ce3A Ce 0.0996(6) 0.7616(8) 0.1485(4) 0.0364(8) Uani 0.25(2) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce3 P3 3.212(4) . ?
Ce3 P4 3.122(3) . ?
Ce3 C74 2.763(8) . ?
Ce3 C67 2.808(7) . ?
Ce3 C66 2.795(8) . ?
Ce3 C61 2.878(7) . ?
Ce3 C73 2.698(7) . ?
Ce3 C72 2.710(7) . ?
Ce3 C54 2.914(7) . ?
Ce3 C53 2.910(8) . ?
Ce3 C59 2.770(6) . ?
Ce3 C60 2.787(7) . ?
Ce1 P2 3.181(4) . ?
Ce1 P4 3.239(4) . ?
Ce1 C2 2.984(7) . ?
Ce1 C15 2.706(8) . ?
Ce1 C14 2.711(7) . ?
Ce1 C22 2.744(7) . ?
Ce1 C21 2.669(7) . ?
Ce1 C9 2.866(8) . ?
Ce1 C20 2.615(8) . ?
Ce1 C7 2.834(8) . ?
Ce1 C1 2.911(8) . ?
Ce1 C8 2.787(8) . ?
Ce2 P2 3.234(4) . ?
Ce2 P3 3.143(3) . ?
Ce2 C48 2.762(8) . ?
Ce2 C28 2.917(7) . ?
Ce2 C40 2.764(9) . ?
Ce2 C41 2.793(9) . ?
Ce2 C27 2.851(10) . ?
Ce2 C47 2.675(9) . ?
Ce2 C31 2.835(7) . ?
Ce2 C46 2.666(10) . ?
Ce2 C30 2.759(8) . ?
Ce2 C29 2.755(9) . ?
P2 P1 2.1844(18) . ?
P2 P5 2.1794(19) . ?
P2 Ce1A 3.064(5) . ?
P2 Ce2A 2.992(7) . ?
P3 P1 2.190(2) . ?
P3 P6 2.177(2) . ?
P3 Ce2A 3.034(5) . ?
P3 Ce3A 3.028(10) . ?
P4 P1 2.1900(19) . ?
P4 P7 2.182(2) . ?
P4 Ce1A 3.146(4) . ?
P4 Ce3A 3.171(7) . ?
P7 P5 2.222(2) . ?
P7 P6 2.227(2) . ?
P5 P6 2.228(2) . ?
C2 C3 1.468(10) . ?
C2 C7 1.450(9) . ?
C2 C1 1.436(9) . ?
C2 Ce1A 2.771(9) . ?
C15 C14 1.409(8) . ?
C15 C16 1.508(8) . ?
C15 C20 1.415(9) . ?
C15 Ce1A 2.975(12) . ?
C74 C66 1.412(9) . ?
C74 C75 1.528(8) . ?
C74 C73 1.406(8) . ?
C74 Ce3A 3.066(12) . ?
C67 C66 1.416(8) . ?
C67 C68 1.522(9) . ?
C67 C72 1.412(9) . ?
C67 Ce3A 3.017(11) . ?
C66 H66 0.9300 . ?
C66 Ce3A 3.078(11) . ?
C14 H14 0.9300 . ?
C14 C22 1.409(8) . ?
C14 Ce1A 2.946(10) . ?
C16 C18 1.527(9) . ?
C16 C19 1.530(9) . ?
C16 C17 1.541(11) . ?
C75 C76 1.537(9) . ?
C75 C78 1.547(11) . ?
C75 C77 1.523(9) . ?
C48 C49 1.511(10) . ?
C48 C40 1.393(10) . ?
C48 C47 1.401(9) . ?
C10 C9 1.512(9) . ?
C10 C11 1.495(10) . ?
C10 C12 1.537(11) . ?
C10 C13 1.547(11) . ?
C23 C24 1.542(8) . ?
C23 C22 1.511(8) . ?
C23 C26 1.510(9) . ?
C23 C25 1.536(8) . ?
C61 C53 1.413(8) . ?
C61 C62 1.515(7) . ?
C61 C60 1.411(8) . ?
C61 Ce3A 2.661(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22 C21 1.433(8) . ?
C22 Ce1A 2.930(9) . ?
C28 C27 1.471(10) . ?
C28 C32 1.508(5) . ?
C28 C29 1.433(11) . ?
C28 C29A 1.39(2) . ?
C28 C27A 1.32(2) . ?
C28 C32A 1.508(5) . ?
C28 Ce2A 2.671(10) . ?
C68 C71 1.532(8) . ?
C68 C69 1.533(10) . ?
C68 C70 1.526(9) . ?
C73 H73 0.9300 . ?
C73 C72 1.411(9) . ?
C73 Ce3A 2.940(12) . ?
C49 C50 1.507(12) . ?
C49 C51 1.495(11) . ?
C49 C52 1.538(13) . ?
C40 H40 0.9300 . ?
C40 C41 1.420(10) . ?
C72 H72 0.9300 . ?
C72 Ce3A 2.892(11) . ?
C54 C55 1.494(9) . ?
C54 C53 1.409(8) . ?
C54 C59 1.439(9) . ?
C54 Ce3A 2.753(10) . ?
C55 C58 1.502(10) . ?
C55 C56 1.510(12) . ?
C55 C57 1.477(12) . ?
C36 C37 1.526(10) . ?
C36 C39 1.530(10) . ?
C36 C31 1.507(9) . ?
C36 C38 1.516(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C53 H53 0.9300 . ?
C53 Ce3A 2.649(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C3 1.505(9) . ?
C59 H59 0.9300 . ?
C59 C60 1.423(9) . ?
C59 Ce3A 2.720(10) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C62 C65 1.519(9) . ?
C62 C63 1.511(9) . ?
C62 C64 1.542(10) . ?
C41 C42 1.495(12) . ?
C41 C46 1.420(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C60 H60 0.9300 . ?
C60 Ce3A 2.701(9) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.387(10) . ?
C21 Ce1A 2.863(10) . ?
C9 C1 1.348(10) . ?
C9 C8 1.443(10) . ?
C9 Ce1A 2.768(7) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C3 C6 1.482(11) . ?
C3 C4 1.579(12) . ?
C27 H27 0.9300 . ?
C27 C31 1.349(11) . ?
C20 H20 0.9300 . ?
C20 Ce1A 2.859(12) . ?
C42 C43 1.475(13) . ?
C42 C44 1.465(12) . ?
C42 C45 1.617(17) . ?
C47 H47 0.9300 . ?
C47 C46 1.439(12) . ?
C47 Ce2A 3.028(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.408(10) . ?
C7 Ce1A 2.730(8) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 H35D 0.9600 . ?
C35 H35E 0.9600 . ?
C35 H35F 0.9600 . ?
C35 C32 1.548(12) . ?
C35 C32A 1.508(5) . ?
C1 H1 0.9300 . ?
C1 Ce1A 2.708(10) . ?
C31 C30 1.482(11) . ?
C31 C30A 1.88(2) . ?
C31 C27A 1.37(2) . ?
C31 Ce2A 2.649(8) . ?
C8 H8 0.9300 . ?
C8 Ce1A 2.756(7) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C46 H46 0.9300 . ?
C46 Ce2A 3.022(14) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 H34D 0.9600 . ?
C34 H34E 0.9600 . ?
C34 H34F 0.9600 . ?
C34 C32 1.508(5) . ?
C34 C32A 1.508(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C32 C33 1.492(15) . ?
C30 H30 0.9300 . ?
C30 C29 1.408(13) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C29 H29 0.9300 . ?
C83 H83 0.9300 . ?
C83 C84 1.3900 . ?
C83 C82 1.3900 . ?
C84 H84 0.9300 . ?
C84 C79 1.3900 . ?
C79 C80 1.3900 . ?
C79 C85 1.406(17) . ?
C80 H80 0.9300 . ?
C80 C81 1.3900 . ?
C81 H81 0.9300 . ?
C81 C82 1.3900 . ?
C82 H82 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C29A H29A 0.9800 . ?
C29A C30A 1.38(3) . ?
C29A Ce2A 2.76(2) . ?
C30A H30A 0.9800 . ?
C30A Ce2A 2.75(2) . ?
C27A H27A 0.9800 . ?
C27A Ce2A 2.78(2) . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C33A C32A 1.508(5) . ?

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
P4 Ce3 P3 64.51(6) . . ?
C74 Ce3 P3 138.64(18) . . ?
C74 Ce3 P4 92.73(18) . . ?
C74 Ce3 C67 48.9(2) . . ?
C74 Ce3 C66 29.43(19) . . ?
C74 Ce3 C61 126.33(18) . . ?
C74 Ce3 C54 118.4(2) . . ?
C74 Ce3 C53 141.00(19) . . ?
C74 Ce3 C59 94.2(2) . . ?
C74 Ce3 C60 98.84(19) . . ?
C67 Ce3 P3 106.65(15) . . ?
C67 Ce3 P4 113.20(19) . . ?
C67 Ce3 C61 112.84(18) . . ?
C67 Ce3 C54 149.54(18) . . ?
C67 Ce3 C53 140.8(2) . . ?
C66 Ce3 P3 111.81(15) . . ?
C66 Ce3 P4 88.90(17) . . ?
C66 Ce3 C67 29.27(17) . . ?
C66 Ce3 C61 138.37(18) . . ?
C66 Ce3 C54 147.8(2) . . ?
C66 Ce3 C53 165.24(17) . . ?
C61 Ce3 P3 92.25(19) . . ?
C61 Ce3 P4 132.66(19) . . ?
C61 Ce3 C54 47.34(17) . . ?
C61 Ce3 C53 28.26(17) . . ?
C73 Ce3 P3 155.70(19) . . ?
C73 Ce3 P4 121.3(2) . . ?
C73 Ce3 C74 29.81(18) . . ?
C73 Ce3 C67 49.1(2) . . ?
C73 Ce3 C66 48.6(2) . . ?
C73 Ce3 C61 97.12(18) . . ?
C73 Ce3 C72 30.2(2) . . ?
C73 Ce3 C54 104.9(2) . . ?
C73 Ce3 C53 117.46(19) . . ?
C73 Ce3 C59 76.0(2) . . ?
C73 Ce3 C60 71.30(19) . . ?
C72 Ce3 P3 128.11(17) . . ?
C72 Ce3 P4 137.4(2) . . ?
C72 Ce3 C74 49.47(19) . . ?
C72 Ce3 C67 29.58(18) . . ?
C72 Ce3 C66 48.64(18) . . ?
C72 Ce3 C61 89.74(19) . . ?
C72 Ce3 C54 120.0(2) . . ?
C72 Ce3 C53 117.3(2) . . ?
C72 Ce3 C59 92.3(2) . . ?
C72 Ce3 C60 73.9(2) . . ?
C54 Ce3 P3 97.97(19) . . ?
C54 Ce3 P4 93.33(13) . . ?
C53 Ce3 P3 80.04(17) . . ?
C53 Ce3 P4 104.57(16) . . ?
C53 Ce3 C54 28.01(16) . . ?
C59 Ce3 P3 125.7(2) . . ?
C59 Ce3 P4 112.10(15) . . ?
C59 Ce3 C67 121.3(2) . . ?
C59 Ce3 C66 122.4(2) . . ?
C59 Ce3 C61 48.06(18) . . ?
C59 Ce3 C54 29.20(18) . . ?
C59 Ce3 C53 47.00(18) . . ?
C59 Ce3 C60 29.67(18) . . ?
C60 Ce3 P3 121.0(2) . . ?
C60 Ce3 P4 140.31(17) . . ?
C60 Ce3 C67 102.79(19) . . ?
C60 Ce3 C66 118.6(2) . . ?
C60 Ce3 C61 28.79(17) . . ?
C60 Ce3 C54 47.94(19) . . ?
C60 Ce3 C53 46.77(18) . . ?
P2 Ce1 P4 63.47(7) . . ?
C2 Ce1 P2 90.39(16) . . ?
C2 Ce1 P4 100.08(15) . . ?
C15 Ce1 P2 115.11(19) . . ?
C15 Ce1 P4 108.04(18) . . ?
C15 Ce1 C2 148.2(2) . . ?
C15 Ce1 C14 30.16(17) . . ?
C15 Ce1 C22 50.39(19) . . ?
C15 Ce1 C9 116.2(2) . . ?
C15 Ce1 C7 119.7(2) . . ?
C15 Ce1 C1 143.1(3) . . ?
C15 Ce1 C8 103.3(2) . . ?
C14 Ce1 P2 89.30(16) . . ?
C14 Ce1 P4 111.58(18) . . ?
C14 Ce1 C2 144.3(2) . . ?
C14 Ce1 C22 29.94(17) . . ?
C14 Ce1 C9 142.4(2) . . ?
C14 Ce1 C7 121.1(2) . . ?
C14 Ce1 C1 165.9(2) . . ?
C14 Ce1 C8 119.7(2) . . ?
C22 Ce1 P2 91.17(16) . . ?
C22 Ce1 P4 137.54(19) . . ?
C22 Ce1 C2 114.4(2) . . ?
C22 Ce1 C9 129.0(2) . . ?
C22 Ce1 C7 92.6(2) . . ?
C22 Ce1 C1 138.9(2) . . ?
C22 Ce1 C8 99.9(2) . . ?
C21 Ce1 P2 119.99(19) . . ?
C21 Ce1 P4 158.2(2) . . ?
C21 Ce1 C2 101.3(2) . . ?
C21 Ce1 C15 50.3(2) . . ?
C21 Ce1 C14 49.6(2) . . ?
C21 Ce1 C22 30.66(17) . . ?
C21 Ce1 C9 99.4(2) . . ?
C21 Ce1 C7 73.5(2) . . ?
C21 Ce1 C1 116.4(2) . . ?
C21 Ce1 C8 71.5(2) . . ?
C9 Ce1 P2 127.9(2) . . ?
C9 Ce1 P4 92.49(18) . . ?
C9 Ce1 C2 46.69(19) . . ?
C9 Ce1 C1 27.0(2) . . ?
C20 Ce1 P2 138.6(2) . . ?
C20 Ce1 P4 131.7(2) . . ?
C20 Ce1 C2 117.5(2) . . ?
C20 Ce1 C15 30.8(2) . . ?
C20 Ce1 C14 50.0(2) . . ?
C20 Ce1 C22 50.68(19) . . ?
C20 Ce1 C21 30.4(2) . . ?
C20 Ce1 C9 92.4(2) . . ?
C20 Ce1 C7 89.4(2) . . ?
C20 Ce1 C1 117.9(3) . . ?
C20 Ce1 C8 73.4(2) . . ?
C7 Ce1 P2 110.3(2) . . ?
C7 Ce1 P4 127.05(19) . . ?
C7 Ce1 C2 28.72(18) . . ?
C7 Ce1 C9 47.5(2) . . ?
C7 Ce1 C1 46.3(2) . . ?
C1 Ce1 P2 101.2(2) . . ?
C1 Ce1 P4 81.82(16) . . ?
C1 Ce1 C2 28.17(18) . . ?
C8 Ce1 P2 137.4(2) . . ?
C8 Ce1 P4 122.02(19) . . ?
C8 Ce1 C2 47.6(2) . . ?
C8 Ce1 C9 29.5(2) . . ?
C8 Ce1 C7 29.0(2) . . ?
C8 Ce1 C1 46.4(2) . . ?
P3 Ce2 P2 63.99(8) . . ?
C48 Ce2 P2 139.59(16) . . ?
C48 Ce2 P3 92.86(16) . . ?
C48 Ce2 C28 114.5(2) . . ?
C48 Ce2 C40 29.2(2) . . ?
C48 Ce2 C41 49.6(2) . . ?
C48 Ce2 C27 140.1(2) . . ?
C48 Ce2 C31 129.1(2) . . ?
C28 Ce2 P2 99.6(2) . . ?
C28 Ce2 P3 91.63(16) . . ?
C40 Ce2 P2 114.21(16) . . ?
C40 Ce2 P3 91.62(17) . . ?
C40 Ce2 C28 143.7(2) . . ?
C40 Ce2 C41 29.6(2) . . ?
C40 Ce2 C27 164.4(3) . . ?
C40 Ce2 C31 139.6(2) . . ?
C41 Ce2 P2 109.77(17) . . ?
C41 Ce2 P3 116.8(2) . . ?
C41 Ce2 C28 145.7(2) . . ?
C41 Ce2 C27 140.7(3) . . ?
C41 Ce2 C31 113.3(2) . . ?
C27 Ce2 P2 79.3(2) . . ?
C27 Ce2 P3 101.7(2) . . ?
C27 Ce2 C28 29.5(2) . . ?
C47 Ce2 P2 160.4(3) . . ?
C47 Ce2 P3 120.1(2) . . ?
C47 Ce2 C48 29.8(2) . . ?
C47 Ce2 C28 99.5(2) . . ?
C47 Ce2 C40 48.9(3) . . ?
C47 Ce2 C41 50.6(3) . . ?
C47 Ce2 C27 116.2(3) . . ?
C47 Ce2 C31 99.6(2) . . ?
C47 Ce2 C30 70.2(3) . . ?
C47 Ce2 C29 71.6(3) . . ?
C31 Ce2 P2 89.57(19) . . ?
C31 Ce2 P3 128.7(2) . . ?
C31 Ce2 C28 48.06(19) . . ?
C31 Ce2 C27 27.5(2) . . ?
C46 Ce2 P2 132.3(2) . . ?
C46 Ce2 P3 139.5(3) . . ?
C46 Ce2 C48 49.6(2) . . ?
C46 Ce2 C28 115.7(3) . . ?
C46 Ce2 C40 48.6(3) . . ?
C46 Ce2 C41 30.0(3) . . ?
C46 Ce2 C27 116.9(3) . . ?
C46 Ce2 C47 31.3(3) . . ?
C46 Ce2 C31 91.2(2) . . ?
C46 Ce2 C30 70.6(3) . . ?
C46 Ce2 C29 87.0(3) . . ?
C30 Ce2 P2 120.3(2) . . ?
C30 Ce2 P3 140.2(2) . . ?
C30 Ce2 C48 98.9(3) . . ?
C30 Ce2 C28 49.0(2) . . ?
C30 Ce2 C40 116.4(3) . . ?
C30 Ce2 C41 99.3(3) . . ?
C30 Ce2 C27 48.0(3) . . ?
C30 Ce2 C31 30.7(2) . . ?
C29 Ce2 P2 126.2(3) . . ?
C29 Ce2 P3 112.6(2) . . ?
C29 Ce2 C48 92.5(3) . . ?
C29 Ce2 C28 29.1(2) . . ?
C29 Ce2 C40 119.6(3) . . ?
C29 Ce2 C41 116.8(3) . . ?
C29 Ce2 C27 47.6(3) . . ?
C29 Ce2 C31 48.6(2) . . ?
C29 Ce2 C30 29.6(3) . . ?
Ce1 P2 Ce2 175.59(9) . . ?
P1 P2 Ce1 89.03(8) . . ?
P1 P2 Ce2 87.89(7) . . ?
P1 P2 Ce1A 86.18(13) . . ?
P1 P2 Ce2A 84.93(15) . . ?
P5 P2 Ce1 89.22(10) . . ?
P5 P2 Ce2 88.17(9) . . ?
P5 P2 P1 99.34(7) . . ?
P5 P2 Ce1A 93.06(16) . . ?
P5 P2 Ce2A 93.8(2) . . ?
Ce2A P2 Ce1A 169.6(3) . . ?
Ce2 P3 Ce3 174.69(10) . . ?
P1 P3 Ce3 87.41(7) . . ?
P1 P3 Ce2 90.15(11) . . ?
P1 P3 Ce2A 83.8(2) . . ?
P1 P3 Ce3A 87.94(16) . . ?
P6 P3 Ce3 88.92(10) . . ?
P6 P3 Ce2 86.80(8) . . ?
P6 P3 P1 98.97(7) . . ?
P6 P3 Ce2A 91.22(18) . . ?
P6 P3 Ce3A 93.29(18) . . ?
Ce3A P3 Ce2A 171.1(3) . . ?
Ce3 P4 Ce1 176.39(11) . . ?
P1 P4 Ce3 89.71(11) . . ?
P1 P4 Ce1 87.44(9) . . ?
P1 P4 Ce1A 84.04(14) . . ?
P1 P4 Ce3A 84.4(2) . . ?
P7 P4 Ce3 87.83(8) . . ?
P7 P4 Ce1 90.41(10) . . ?
P7 P4 P1 98.95(7) . . ?
P7 P4 Ce1A 93.93(14) . . ?
P7 P4 Ce3A 90.09(16) . . ?
Ce1A P4 Ce3A 168.2(2) . . ?
P2 P1 P3 101.19(7) . . ?
P2 P1 P4 101.10(7) . . ?
P3 P1 P4 101.06(7) . . ?
P4 P7 P5 104.80(7) . . ?
P4 P7 P6 105.93(8) . . ?
P5 P7 P6 60.10(7) . . ?
P2 P5 P7 105.91(8) . . ?
P2 P5 P6 104.23(8) . . ?
P7 P5 P6 60.07(7) . . ?
P3 P6 P7 104.74(8) . . ?
P3 P6 P5 106.41(8) . . ?
P7 P6 P5 59.83(6) . . ?
C3 C2 Ce1 131.4(4) . . ?
C3 C2 Ce1A 129.4(4) . . ?
C7 C2 Ce1 69.9(4) . . ?
C7 C2 C3 122.8(6) . . ?
C7 C2 Ce1A 73.2(4) . . ?
C1 C2 Ce1 73.1(4) . . ?
C1 C2 C3 132.5(7) . . ?
C1 C2 C7 103.1(6) . . ?
C1 C2 Ce1A 72.4(4) . . ?
C14 C15 Ce1 75.1(4) . . ?
C14 C15 C16 129.9(6) . . ?
C14 C15 C20 105.7(5) . . ?
C14 C15 Ce1A 75.1(3) . . ?
C16 C15 Ce1 124.2(4) . . ?
C16 C15 Ce1A 123.9(4) . . ?
C20 C15 Ce1 71.0(4) . . ?
C20 C15 C16 124.0(6) . . ?
C20 C15 Ce1A 71.4(4) . . ?
C66 C74 Ce3 76.5(3) . . ?
C66 C74 C75 127.9(5) . . ?
C66 C74 Ce3A 77.2(3) . . ?
C75 C74 Ce3 123.9(4) . . ?
C75 C74 Ce3A 124.1(4) . . ?
C73 C74 Ce3 72.5(3) . . ?
C73 C74 C66 106.8(5) . . ?
C73 C74 C75 124.6(6) . . ?
C73 C74 Ce3A 71.5(3) . . ?
C66 C67 Ce3 74.9(3) . . ?
C66 C67 C68 128.2(6) . . ?
C66 C67 Ce3A 79.0(4) . . ?
C68 C67 Ce3 125.7(4) . . ?
C68 C67 Ce3A 121.9(4) . . ?
C72 C67 Ce3 71.4(4) . . ?
C72 C67 C66 106.7(6) . . ?
C72 C67 C68 124.5(5) . . ?
C72 C67 Ce3A 71.3(4) . . ?
Ce3 C66 H66 116.7 . . ?
C74 C66 Ce3 74.0(3) . . ?
C74 C66 C67 109.4(5) . . ?
C74 C66 H66 125.3 . . ?
C74 C66 Ce3A 76.3(4) . . ?
C67 C66 Ce3 75.9(3) . . ?
C67 C66 H66 125.3 . . ?
C67 C66 Ce3A 74.2(3) . . ?
Ce1 C14 H14 116.1 . . ?
C15 C14 Ce1 74.7(4) . . ?
C15 C14 H14 124.6 . . ?
C15 C14 Ce1A 77.4(4) . . ?
C22 C14 Ce1 76.3(4) . . ?
C22 C14 C15 110.8(5) . . ?
C22 C14 H14 124.6 . . ?
C22 C14 Ce1A 75.5(3) . . ?
C15 C16 C18 111.2(6) . . ?
C15 C16 C19 109.4(5) . . ?
C15 C16 C17 110.4(5) . . ?
C18 C16 C19 110.0(6) . . ?
C18 C16 C17 108.5(6) . . ?
C19 C16 C17 107.4(7) . . ?
C74 C75 C76 111.3(5) . . ?
C74 C75 C78 111.5(5) . . ?
C76 C75 C78 108.4(7) . . ?
C77 C75 C74 108.1(6) . . ?
C77 C75 C76 108.2(6) . . ?
C77 C75 C78 109.3(7) . . ?
C49 C48 Ce2 125.4(5) . . ?
C40 C48 Ce2 75.5(4) . . ?
C40 C48 C49 128.9(7) . . ?
C40 C48 C47 107.4(7) . . ?
C47 C48 Ce2 71.6(4) . . ?
C47 C48 C49 123.1(7) . . ?
C9 C10 C12 107.8(7) . . ?
C9 C10 C13 110.2(6) . . ?
C11 C10 C9 113.8(6) . . ?
C11 C10 C12 110.2(7) . . ?
C11 C10 C13 108.2(8) . . ?
C12 C10 C13 106.4(7) . . ?
C22 C23 C24 110.9(5) . . ?
C22 C23 C25 108.0(5) . . ?
C26 C23 C24 106.9(5) . . ?
C26 C23 C22 113.0(5) . . ?
C26 C23 C25 109.8(6) . . ?
C25 C23 C24 108.1(5) . . ?
C53 C61 Ce3 77.1(3) . . ?
C53 C61 C62 127.7(5) . . ?
C53 C61 Ce3A 74.1(4) . . ?
C62 C61 Ce3 125.1(4) . . ?
C62 C61 Ce3A 124.2(4) . . ?
C60 C61 Ce3 72.0(3) . . ?
C60 C61 C53 106.5(5) . . ?
C60 C61 C62 124.8(5) . . ?
C60 C61 Ce3A 76.3(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C22 Ce1 73.8(3) . . ?
C14 C22 C23 129.5(5) . . ?
C14 C22 C21 105.1(5) . . ?
C14 C22 Ce1A 76.7(3) . . ?
C23 C22 Ce1 126.1(4) . . ?
C23 C22 Ce1A 122.2(4) . . ?
C21 C22 Ce1 71.8(4) . . ?
C21 C22 C23 124.8(5) . . ?
C21 C22 Ce1A 73.1(4) . . ?
C27 C28 Ce2 72.8(4) . . ?
C27 C28 C32 127.3(6) . . ?
C32 C28 Ce2 130.1(5) . . ?
C29 C28 Ce2 69.2(4) . . ?
C29 C28 C27 102.4(6) . . ?
C29 C28 C32 129.2(7) . . ?
C29A C28 C32A 117.1(11) . . ?
C29A C28 Ce2A 78.6(9) . . ?
C27A C28 C29A 114.6(14) . . ?
C27A C28 C32A 123.4(11) . . ?
C27A C28 Ce2A 80.8(10) . . ?
C32A C28 Ce2A 130.2(4) . . ?
C67 C68 C71 109.0(5) . . ?
C67 C68 C69 111.2(5) . . ?
C67 C68 C70 110.5(5) . . ?
C71 C68 C69 107.3(6) . . ?
C70 C68 C71 108.7(5) . . ?
C70 C68 C69 110.1(6) . . ?
Ce3 C73 H73 113.6 . . ?
C74 C73 Ce3 77.7(3) . . ?
C74 C73 H73 125.6 . . ?
C74 C73 C72 108.8(6) . . ?
C74 C73 Ce3A 81.5(4) . . ?
C72 C73 Ce3 75.4(3) . . ?
C72 C73 H73 125.6 . . ?
C72 C73 Ce3A 74.1(4) . . ?
C48 C49 C52 112.0(7) . . ?
C50 C49 C48 111.5(7) . . ?
C50 C49 C52 107.0(8) . . ?
C51 C49 C48 110.7(7) . . ?
C51 C49 C50 108.2(7) . . ?
C51 C49 C52 107.1(8) . . ?
Ce2 C40 H40 115.9 . . ?
C48 C40 Ce2 75.3(4) . . ?
C48 C40 H40 124.1 . . ?
C48 C40 C41 111.8(7) . . ?
C41 C40 Ce2 76.3(5) . . ?
C41 C40 H40 124.1 . . ?
Ce3 C72 H72 113.1 . . ?
C67 C72 Ce3 79.1(3) . . ?
C67 C72 H72 125.9 . . ?
C67 C72 Ce3A 81.2(4) . . ?
C73 C72 Ce3 74.4(3) . . ?
C73 C72 C67 108.3(5) . . ?
C73 C72 H72 125.9 . . ?
C73 C72 Ce3A 77.9(4) . . ?
C55 C54 Ce3 129.6(4) . . ?
C55 C54 Ce3A 131.2(5) . . ?
C53 C54 Ce3 75.8(3) . . ?
C53 C54 C55 129.0(6) . . ?
C53 C54 C59 105.5(5) . . ?
C53 C54 Ce3A 70.9(4) . . ?
C59 C54 Ce3 69.9(3) . . ?
C59 C54 C55 123.9(6) . . ?
C59 C54 Ce3A 73.5(4) . . ?
C54 C55 C58 108.0(6) . . ?
C54 C55 C56 110.9(7) . . ?
C58 C55 C56 105.6(8) . . ?
C57 C55 C54 112.5(7) . . ?
C57 C55 C58 111.1(8) . . ?
C57 C55 C56 108.6(7) . . ?
C37 C36 C39 109.0(7) . . ?
C31 C36 C37 110.1(6) . . ?
C31 C36 C39 110.7(5) . . ?
C31 C36 C38 109.9(6) . . ?
C38 C36 C37 108.9(6) . . ?
C38 C36 C39 108.1(8) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Ce3 C53 H53 116.4 . . ?
C61 C53 Ce3 74.6(3) . . ?
C61 C53 H53 124.5 . . ?
C61 C53 Ce3A 75.0(4) . . ?
C54 C53 Ce3 76.1(3) . . ?
C54 C53 C61 110.9(5) . . ?
C54 C53 H53 124.5 . . ?
C54 C53 Ce3A 79.0(4) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
Ce3 C59 H59 110.1 . . ?
C54 C59 Ce3 80.9(3) . . ?
C54 C59 H59 125.9 . . ?
C54 C59 Ce3A 76.0(4) . . ?
C60 C59 Ce3 75.8(3) . . ?
C60 C59 C54 108.2(5) . . ?
C60 C59 H59 125.9 . . ?
C60 C59 Ce3A 74.0(4) . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C61 C62 C65 112.0(5) . . ?
C61 C62 C64 107.3(6) . . ?
C65 C62 C64 107.0(6) . . ?
C63 C62 C61 110.6(5) . . ?
C63 C62 C65 109.1(7) . . ?
C63 C62 C64 110.7(7) . . ?
C40 C41 Ce2 74.1(4) . . ?
C40 C41 C42 131.2(9) . . ?
C42 C41 Ce2 125.9(6) . . ?
C46 C41 Ce2 70.0(5) . . ?
C46 C41 C40 103.9(7) . . ?
C46 C41 C42 124.4(8) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Ce3 C60 H60 112.9 . . ?
C61 C60 Ce3 79.2(3) . . ?
C61 C60 C59 108.6(5) . . ?
C61 C60 H60 125.7 . . ?
C61 C60 Ce3A 73.2(4) . . ?
C59 C60 Ce3 74.5(3) . . ?
C59 C60 H60 125.7 . . ?
C59 C60 Ce3A 75.5(4) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Ce1 C21 H21 116.3 . . ?
C22 C21 Ce1 77.6(4) . . ?
C22 C21 H21 125.5 . . ?
C22 C21 Ce1A 78.3(4) . . ?
C20 C21 Ce1 72.6(4) . . ?
C20 C21 C22 109.0(6) . . ?
C20 C21 H21 125.5 . . ?
C20 C21 Ce1A 75.8(4) . . ?
C10 C9 Ce1 124.0(5) . . ?
C10 C9 Ce1A 126.9(5) . . ?
C1 C9 Ce1 78.4(4) . . ?
C1 C9 C10 128.7(7) . . ?
C1 C9 C8 107.2(6) . . ?
C1 C9 Ce1A 73.3(4) . . ?
C8 C9 Ce1 72.2(4) . . ?
C8 C9 C10 123.1(7) . . ?
C8 C9 Ce1A 74.4(4) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C2 C3 C5 111.4(6) . . ?
C2 C3 C6 115.5(7) . . ?
C2 C3 C4 107.2(7) . . ?
C5 C3 C4 105.2(7) . . ?
C6 C3 C5 111.9(8) . . ?
C6 C3 C4 104.8(8) . . ?
Ce2 C27 H27 114.5 . . ?
C28 C27 Ce2 77.7(4) . . ?
C28 C27 H27 123.8 . . ?
C31 C27 Ce2 75.6(5) . . ?
C31 C27 C28 112.3(7) . . ?
C31 C27 H27 123.8 . . ?
Ce1 C20 H20 111.8 . . ?
C15 C20 Ce1 78.2(4) . . ?
C15 C20 H20 125.4 . . ?
C15 C20 Ce1A 80.6(4) . . ?
C21 C20 Ce1 76.9(5) . . ?
C21 C20 C15 109.2(6) . . ?
C21 C20 H20 125.4 . . ?
C21 C20 Ce1A 76.1(4) . . ?
C41 C42 C45 106.9(9) . . ?
C43 C42 C41 112.9(9) . . ?
C43 C42 C45 103.1(9) . . ?
C44 C42 C41 113.6(8) . . ?
C44 C42 C43 115.6(10) . . ?
C44 C42 C45 103.2(10) . . ?
Ce2 C47 H47 113.4 . . ?
C48 C47 Ce2 78.5(4) . . ?
C48 C47 H47 126.6 . . ?
C48 C47 C46 106.8(7) . . ?
C48 C47 Ce2A 81.1(4) . . ?
C46 C47 Ce2 74.0(4) . . ?
C46 C47 H47 126.6 . . ?
C46 C47 Ce2A 76.0(5) . . ?
Ce1 C7 H7 111.9 . . ?
C2 C7 Ce1 81.4(4) . . ?
C2 C7 H7 125.3 . . ?
C2 C7 Ce1A 76.3(4) . . ?
C8 C7 Ce1 73.7(4) . . ?
C8 C7 C2 109.5(6) . . ?
C8 C7 H7 125.3 . . ?
C8 C7 Ce1A 76.2(4) . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H35D C35 H35E 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
C32A C35 H35D 109.5 . . ?
C32A C35 H35E 109.5 . . ?
C32A C35 H35F 109.5 . . ?
Ce1 C1 H1 114.6 . . ?
C2 C1 Ce1 78.7(4) . . ?
C2 C1 H1 123.6 . . ?
C2 C1 Ce1A 77.3(4) . . ?
C9 C1 Ce1 74.6(4) . . ?
C9 C1 C2 112.8(6) . . ?
C9 C1 H1 123.6 . . ?
C9 C1 Ce1A 78.2(4) . . ?
C36 C31 Ce2 125.3(4) . . ?
C36 C31 C30A 106.8(8) . . ?
C36 C31 Ce2A 126.9(4) . . ?
C27 C31 Ce2 76.9(4) . . ?
C27 C31 C36 130.0(7) . . ?
C27 C31 C30 107.5(7) . . ?
C30 C31 Ce2 71.8(4) . . ?
C30 C31 C36 121.5(6) . . ?
C30A C31 Ce2A 72.5(7) . . ?
C27A C31 C36 151.1(10) . . ?
C27A C31 C30A 87.8(12) . . ?
C27A C31 Ce2A 80.9(9) . . ?
Ce1 C8 H8 110.9 . . ?
C9 C8 Ce1 78.2(4) . . ?
C9 C8 H8 126.4 . . ?
C9 C8 Ce1A 75.3(4) . . ?
C7 C8 Ce1 77.4(4) . . ?
C7 C8 C9 107.3(6) . . ?
C7 C8 H8 126.4 . . ?
C7 C8 Ce1A 74.1(4) . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Ce2 C46 H46 112.4 . . ?
C41 C46 Ce2 79.9(4) . . ?
C41 C46 C47 110.0(7) . . ?
C41 C46 H46 125.0 . . ?
C41 C46 Ce2A 82.4(4) . . ?
C47 C46 Ce2 74.7(5) . . ?
C47 C46 H46 125.0 . . ?
C47 C46 Ce2A 76.5(5) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
C32A C34 H34D 109.5 . . ?
C32A C34 H34E 109.5 . . ?
C32A C34 H34F 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C28 C32 C35 106.4(6) . . ?
C28 C32 C34 111.8(6) . . ?
C34 C32 C35 107.7(7) . . ?
C33 C32 C28 110.5(7) . . ?
C33 C32 C35 111.7(7) . . ?
C33 C32 C34 108.8(8) . . ?
Ce2 C30 H30 113.1 . . ?
C31 C30 Ce2 77.5(4) . . ?
C31 C30 H30 127.3 . . ?
C29 C30 Ce2 75.1(5) . . ?
C29 C30 C31 105.4(8) . . ?
C29 C30 H30 127.3 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Ce2 C29 H29 110.8 . . ?
C28 C29 Ce2 81.7(4) . . ?
C28 C29 H29 124.0 . . ?
C30 C29 Ce2 75.3(5) . . ?
C30 C29 C28 112.0(8) . . ?
C30 C29 H29 124.0 . . ?
C84 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C83 C84 C79 120.0 . . ?
C79 C84 H84 120.0 . . ?
C84 C79 C85 120.3(12) . . ?
C80 C79 C84 120.0 . . ?
C80 C79 C85 119.3(12) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H82 120.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C79 C85 H85A 109.5 . . ?
C79 C85 H85B 109.5 . . ?
C79 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C28 C29A H29A 127.3 . . ?
C28 C29A Ce2A 71.8(9) . . ?
C30A C29A C28 104.2(17) . . ?
C30A C29A H29A 127.3 . . ?
C30A C29A Ce2A 75.2(13) . . ?
Ce2A C29A H29A 127.3 . . ?
C31 C30A H30A 126.0 . . ?
C31 C30A Ce2A 66.9(7) . . ?
C29A C30A C31 107.9(15) . . ?
C29A C30A H30A 126.0 . . ?
C29A C30A Ce2A 75.8(12) . . ?
Ce2A C30A H30A 126.0 . . ?
C28 C27A C31 121.1(17) . . ?
C28 C27A H27A 118.5 . . ?
C28 C27A Ce2A 71.3(9) . . ?
C31 C27A H27A 118.5 . . ?
C31 C27A Ce2A 70.0(9) . . ?
Ce2A C27A H27A 118.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
C35 C32A C28 108.4(6) . . ?
C35 C32A C34 109.8(6) . . ?
C34 C32A C28 111.8(6) . . ?
C33A C32A C28 117.5(10) . . ?
C33A C32A C35 109.4(10) . . ?
C33A C32A C34 99.7(9) . . ?
P2 Ce1A P4 65.88(11) . . ?
C2 Ce1A P2 97.1(3) . . ?
C2 Ce1A P4 107.4(3) . . ?
C2 Ce1A C15 144.5(2) . . ?
C2 Ce1A C14 142.9(2) . . ?
C2 Ce1A C22 115.23(19) . . ?
C2 Ce1A C21 101.9(2) . . ?
C2 Ce1A C20 116.6(2) . . ?
C15 Ce1A P2 110.9(2) . . ?
C15 Ce1A P4 103.9(2) . . ?
C14 Ce1A P2 87.44(14) . . ?
C14 Ce1A P4 107.99(18) . . ?
C14 Ce1A C15 27.53(17) . . ?
C22 Ce1A P2 90.10(13) . . ?
C22 Ce1A P4 133.3(2) . . ?
C22 Ce1A C15 46.3(2) . . ?
C22 Ce1A C14 27.75(17) . . ?
C21 Ce1A P2 117.66(18) . . ?
C21 Ce1A P4 149.9(3) . . ?
C21 Ce1A C15 46.0(2) . . ?
C21 Ce1A C14 45.7(2) . . ?
C21 Ce1A C22 28.61(18) . . ?
C9 Ce1A P2 137.4(4) . . ?
C9 Ce1A P4 96.4(2) . . ?
C9 Ce1A C2 49.5(2) . . ?
C9 Ce1A C15 110.9(3) . . ?
C9 Ce1A C14 135.0(3) . . ?
C9 Ce1A C22 125.4(3) . . ?
C9 Ce1A C21 97.2(2) . . ?
C9 Ce1A C20 89.5(3) . . ?
C20 Ce1A P2 132.7(3) . . ?
C20 Ce1A P4 125.8(3) . . ?
C20 Ce1A C15 28.0(2) . . ?
C20 Ce1A C14 45.6(2) . . ?
C20 Ce1A C22 46.7(2) . . ?
C20 Ce1A C21 28.1(2) . . ?
C7 Ce1A P2 116.9(3) . . ?
C7 Ce1A P4 135.4(3) . . ?
C7 Ce1A C2 30.56(19) . . ?
C7 Ce1A C15 114.2(3) . . ?
C7 Ce1A C14 116.5(3) . . ?
C7 Ce1A C22 90.8(2) . . ?
C7 Ce1A C21 72.2(2) . . ?
C7 Ce1A C9 49.4(2) . . ?
C7 Ce1A C20 86.7(3) . . ?
C7 Ce1A C8 29.7(2) . . ?
C1 Ce1A P2 109.3(4) . . ?
C1 Ce1A P4 86.8(2) . . ?
C1 Ce1A C2 30.4(2) . . ?
C1 Ce1A C15 139.3(3) . . ?
C1 Ce1A C14 161.4(3) . . ?
C1 Ce1A C22 139.8(2) . . ?
C1 Ce1A C21 116.7(2) . . ?
C1 Ce1A C9 28.5(2) . . ?
C1 Ce1A C20 116.6(2) . . ?
C1 Ce1A C7 49.1(2) . . ?
C1 Ce1A C8 48.5(2) . . ?
C8 Ce1A P2 145.7(3) . . ?
C8 Ce1A P4 126.6(2) . . ?
C8 Ce1A C2 49.9(2) . . ?
C8 Ce1A C15 97.4(3) . . ?
C8 Ce1A C14 112.9(3) . . ?
C8 Ce1A C22 96.2(2) . . ?
C8 Ce1A C21 69.2(2) . . ?
C8 Ce1A C9 30.3(2) . . ?
C8 Ce1A C20 70.3(3) . . ?
P2 Ce2A P3 68.23(14) . . ?
P2 Ce2A C47 150.7(4) . . ?
P2 Ce2A C46 127.8(3) . . ?
C28 Ce2A P2 112.1(4) . . ?
C28 Ce2A P3 99.1(3) . . ?
C28 Ce2A C47 96.9(3) . . ?
C28 Ce2A C46 112.1(3) . . ?
C28 Ce2A C29A 29.5(4) . . ?
C28 Ce2A C30A 47.4(5) . . ?
C28 Ce2A C27A 27.9(5) . . ?
C47 Ce2A P3 112.7(3) . . ?
C31 Ce2A P2 98.7(3) . . ?
C31 Ce2A P3 142.9(5) . . ?
C31 Ce2A C28 52.3(2) . . ?
C31 Ce2A C47 95.5(3) . . ?
C31 Ce2A C46 87.5(3) . . ?
C31 Ce2A C29A 58.6(5) . . ?
C31 Ce2A C30A 40.6(5) . . ?
C31 Ce2A C27A 29.1(5) . . ?
C46 Ce2A P3 128.4(4) . . ?
C46 Ce2A C47 27.5(3) . . ?
C29A Ce2A P2 82.9(5) . . ?
C29A Ce2A P3 84.9(5) . . ?
C29A Ce2A C47 126.3(5) . . ?
C29A Ce2A C46 139.1(5) . . ?
C29A Ce2A C27A 48.6(7) . . ?
C30A Ce2A P2 70.4(5) . . ?
C30A Ce2A P3 103.6(5) . . ?
C30A Ce2A C47 133.0(5) . . ?
C30A Ce2A C46 127.8(5) . . ?
C30A Ce2A C29A 29.0(6) . . ?
C30A Ce2A C27A 48.7(7) . . ?
C27A Ce2A P2 118.6(6) . . ?
C27A Ce2A P3 127.0(6) . . ?
C27A Ce2A C47 85.1(5) . . ?
C27A Ce2A C46 90.6(6) . . ?
P3 Ce3A P4 66.06(17) . . ?
P3 Ce3A C74 133.2(3) . . ?
P3 Ce3A C66 109.3(3) . . ?
C74 Ce3A P4 86.3(2) . . ?
C74 Ce3A C66 26.58(18) . . ?
C67 Ce3A P3 106.2(3) . . ?
C67 Ce3A P4 106.3(3) . . ?
C67 Ce3A C74 44.6(2) . . ?
C67 Ce3A C66 26.84(17) . . ?
C66 Ce3A P4 83.2(2) . . ?
C61 Ce3A P3 101.0(3) . . ?
C61 Ce3A P4 140.7(4) . . ?
C61 Ce3A C74 122.9(4) . . ?
C61 Ce3A C67 112.9(3) . . ?
C61 Ce3A C66 134.9(4) . . ?
C61 Ce3A C73 96.4(3) . . ?
C61 Ce3A C72 90.4(3) . . ?
C61 Ce3A C54 50.8(2) . . ?
C61 Ce3A C59 50.6(2) . . ?
C61 Ce3A C60 30.50(19) . . ?
C73 Ce3A P3 151.0(3) . . ?
C73 Ce3A P4 112.3(3) . . ?
C73 Ce3A C74 26.97(18) . . ?
C73 Ce3A C67 45.2(2) . . ?
C73 Ce3A C66 44.1(2) . . ?
C72 Ce3A P3 128.4(3) . . ?
C72 Ce3A P4 127.4(3) . . ?
C72 Ce3A C74 45.1(2) . . ?
C72 Ce3A C67 27.55(19) . . ?
C72 Ce3A C66 44.5(2) . . ?
C72 Ce3A C73 28.0(2) . . ?
C54 Ce3A P3 106.2(4) . . ?
C54 Ce3A P4 95.4(3) . . ?
C54 Ce3A C74 113.8(3) . . ?
C54 Ce3A C67 146.2(4) . . ?
C54 Ce3A C66 140.3(4) . . ?
C54 Ce3A C73 102.8(3) . . ?
C54 Ce3A C72 119.3(3) . . ?
C53 Ce3A P3 87.7(3) . . ?
C53 Ce3A P4 109.9(3) . . ?
C53 Ce3A C74 138.5(4) . . ?
C53 Ce3A C67 143.8(3) . . ?
C53 Ce3A C66 162.0(4) . . ?
C53 Ce3A C61 30.9(2) . . ?
C53 Ce3A C73 118.0(3) . . ?
C53 Ce3A C72 120.0(3) . . ?
C53 Ce3A C54 30.17(19) . . ?
C53 Ce3A C59 50.0(2) . . ?
C53 Ce3A C60 50.0(2) . . ?
C59 Ce3A P3 135.8(4) . . ?
C59 Ce3A P4 112.0(3) . . ?
C59 Ce3A C74 88.7(3) . . ?
C59 Ce3A C67 115.8(4) . . ?
C59 Ce3A C66 114.4(4) . . ?
C59 Ce3A C73 72.9(3) . . ?
C59 Ce3A C72 89.4(3) . . ?
C59 Ce3A C54 30.5(2) . . ?
C60 Ce3A P3 131.5(4) . . ?
C60 Ce3A P4 142.3(3) . . ?
C60 Ce3A C74 93.7(3) . . ?
C60 Ce3A C67 99.6(3) . . ?
C60 Ce3A C66 112.1(4) . . ?
C60 Ce3A C73 68.9(3) . . ?
C60 Ce3A C72 72.4(3) . . ?
C60 Ce3A C54 50.3(2) . . ?
C60 Ce3A C59 30.4(2) . . ?


_olex2_date_sample_data_collection 2022-03-18
_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 2.465
_oxdiff_exptl_absorpt_empirical_full_min 0.586
####################################################################### 
# 
# 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_compound10
_database_code_depnum_ccdc_archive 'CCDC 2161847'
loop_
_audit_author_name
_audit_author_address
'Wenshan ren  wenshan'
;southwest university
China
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-05-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H92 Ce2 N2, 2(C6 H14)'
_chemical_formula_sum            'C76 H120 Ce2 N2'
_chemical_formula_weight         1341.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5325(2)
_cell_length_b                   13.8019(3)
_cell_length_c                   14.5653(3)
_cell_angle_alpha                64.338(2)
_cell_angle_beta                 73.743(2)
_cell_angle_gamma                77.473(2)
_cell_volume                     1820.95(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    16079
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.2470
_cell_measurement_theta_min      3.9950
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29781
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.295
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  43.00   1.00    3.57    --   16.35 -77.00 150.00   94
  2  ω    -10.00  84.00   1.00    3.57    --   16.35  77.00   0.00   94
  3  ω     -3.00  85.00   1.00    3.57    --   16.35  38.00 -60.00   88
  4  ω      0.00  84.00   1.00    3.57    --   16.35  57.00 -90.00   84
  5  ω    -10.00  84.00   1.00    3.57    --   16.35  77.00 120.00   94
  6  ω    -33.00  51.00   1.00    3.57    --  -16.50  57.00  30.00   84
  7  ω     34.00  89.00   1.00    3.57    --   16.35-178.00   0.00   55
  8  ω    -20.00  55.00   1.00    3.57    --   16.35 -99.00 -30.00   75
  9  ω    -20.00  21.00   1.00    3.57    --   16.35 -99.00  90.00   41
 10  ω    -43.00  51.00   1.00    3.57    --  -16.50  77.00-120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0189156000
_diffrn_orient_matrix_UB_12      0.0558174000
_diffrn_orient_matrix_UB_13      -0.0110403000
_diffrn_orient_matrix_UB_21      -0.0511810000
_diffrn_orient_matrix_UB_22      -0.0131612000
_diffrn_orient_matrix_UB_23      0.0456686000
_diffrn_orient_matrix_UB_31      0.0447709000
_diffrn_orient_matrix_UB_32      -0.0014614000
_diffrn_orient_matrix_UB_33      0.0291197000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6783
_reflns_number_total             7428
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.294
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         7428
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.076
_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)+(0.0580P)²+2.3220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1081
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-C37
 1.52 with sigma of 0.001
 C37-C36
 1.52 with sigma of 0.001
 C36-C35
 1.52 with sigma of 0.001
 C35-C34
 1.52 with sigma of 0.001
 C34-C33
 1.52 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim C36 \\sim C35 \\sim C34 \\sim C33: within 1.7A with sigma
of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(Ce1A)=1-FVAR(1)
 Sof(Ce1)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C35(H35A,H35B), C34(H34A,H34B), C37(H37A,H37B)
5.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C26(H26), C1(H1), C27(H27), C6(H6), C4(H4), C7(H7), C5(H5), C8(H8),
 C14(H14)
5.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C12(H12A,H12B,H12C), C30(H30A,H30B,H30C), C24(H24A,H24B,
 H24C), C23(H23A,H23B,H23C), C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C32(H32A,
 H32B,H32C), C18(H18A,H18B,H18C), C31(H31A,H31B,H31C), C13(H13A,H13B,H13C),
 C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.56147(19) 0.30453(13) 0.23172(15) 0.0280(3) Uani 0.804(17) 1 d . . P A
1
N1 N 0.5031(4) 0.3849(3) 0.0639(3) 0.0532(9) Uani 1 1 d . . . . .
C21 C 0.5634(4) 0.0881(3) 0.2503(3) 0.0426(9) Uani 1 1 d . . . . .
C20 C 0.6983(4) 0.1022(3) 0.2322(3) 0.0413(9) Uani 1 1 d . . . . .
H20 H 0.761529 0.105715 0.171983 0.050 Uiso 1 1 calc R . . A .
C28 C 0.7233(4) 0.1102(3) 0.3186(3) 0.0429(9) Uani 1 1 d . . . . .
C2 C 0.6192(4) 0.4355(4) 0.0151(3) 0.0505(10) Uani 1 1 d . . . . .
C26 C 0.5035(4) 0.0919(3) 0.3488(3) 0.0466(10) Uani 1 1 d . . . . .
H26 H 0.413913 0.087147 0.380693 0.056 Uiso 1 1 calc R . . A .
C1 C 0.7413(4) 0.3755(4) 0.0260(3) 0.0501(10) Uani 1 1 d . . . . .
H1 H 0.744612 0.300830 0.062263 0.060 Uiso 1 1 calc R . . A .
C15 C 0.5466(5) 0.4671(4) 0.3028(4) 0.0539(11) Uani 1 1 d . . . . .
C27 C 0.6020(4) 0.1041(3) 0.3908(3) 0.0514(10) Uani 1 1 d . . . . .
H27 H 0.588616 0.107508 0.455239 0.062 Uiso 1 1 calc R . . A .
C22 C 0.5010(5) 0.0551(4) 0.1876(4) 0.0558(12) Uani 1 1 d . . . . .
C9 C 0.3590(4) 0.3778(4) 0.3684(4) 0.0513(11) Uani 1 1 d . . . . .
C3 C 0.3828(5) 0.4495(4) 0.0430(4) 0.0602(13) Uani 1 1 d . . . . .
C6 C 0.1379(4) 0.5763(4) 0.0162(3) 0.0535(11) Uani 1 1 d . . . . .
H6 H 0.056701 0.618552 0.008069 0.064 Uiso 1 1 calc R . . . .
C4 C 0.2629(5) 0.4034(4) 0.0822(4) 0.0634(13) Uani 1 1 d . . . . .
H4 H 0.264368 0.328740 0.117677 0.076 Uiso 1 1 calc R . . . .
C19 C 0.7672(6) 0.5304(6) 0.1943(6) 0.085(2) Uani 1 1 d . . . . .
H19A H 0.801903 0.460336 0.193745 0.127 Uiso 1 1 calc GR . . . .
H19B H 0.838141 0.565816 0.191432 0.127 Uiso 1 1 calc GR . . . .
H19C H 0.727526 0.572987 0.135025 0.127 Uiso 1 1 calc GR . . . .
C29 C 0.8599(4) 0.1153(3) 0.3335(4) 0.0539(11) Uani 1 1 d . . . . .
C7 C 0.4695(6) 0.5127(4) 0.2217(5) 0.0708(15) Uani 1 1 d . . . . .
H7 H 0.492049 0.566561 0.155603 0.085 Uiso 1 1 calc R . . A .
C5 C 0.1434(5) 0.4654(4) 0.0695(4) 0.0620(13) Uani 1 1 d . . . . .
H5 H 0.065206 0.432462 0.097082 0.074 Uiso 1 1 calc R . . . .
C8 C 0.3550(5) 0.4596(4) 0.2627(5) 0.0697(15) Uani 1 1 d . . . . .
H8 H 0.286568 0.473900 0.228345 0.084 Uiso 1 1 calc R . . A .
C10 C 0.2366(5) 0.3245(4) 0.4365(4) 0.0596(13) Uani 1 1 d . . . . .
C12 C 0.1743(5) 0.2778(5) 0.3874(5) 0.0698(14) Uani 1 1 d . . . . .
H12A H 0.148090 0.334092 0.326032 0.105 Uiso 1 1 calc GR . . . .
H12B H 0.097396 0.244900 0.435741 0.105 Uiso 1 1 calc GR . . . .
H12C H 0.237085 0.224192 0.368558 0.105 Uiso 1 1 calc GR . . . .
C30 C 0.9167(6) 0.2185(5) 0.2487(5) 0.086(2) Uani 1 1 d . . . . .
H30A H 0.921861 0.219739 0.181324 0.129 Uiso 1 1 calc GR . . . .
H30B H 1.004074 0.219977 0.255822 0.129 Uiso 1 1 calc GR . . . .
H30C H 0.859774 0.280529 0.255697 0.129 Uiso 1 1 calc GR . . . .
C24 C 0.3495(5) 0.0730(5) 0.2152(5) 0.0731(16) Uani 1 1 d . . . . .
H24A H 0.318758 0.032581 0.288375 0.110 Uiso 1 1 calc GR . . . .
H24B H 0.313106 0.049045 0.176070 0.110 Uiso 1 1 calc GR . . . .
H24C H 0.321312 0.148515 0.198603 0.110 Uiso 1 1 calc GR . . . .
C16 C 0.6650(6) 0.5183(5) 0.2915(6) 0.082(2) Uani 1 1 d . . . . .
C23 C 0.5405(6) -0.0683(5) 0.2192(7) 0.088(2) Uani 1 1 d . . . . .
H23A H 0.635630 -0.082739 0.202908 0.132 Uiso 1 1 calc GR . . . .
H23B H 0.502175 -0.092823 0.181617 0.132 Uiso 1 1 calc GR . . . .
H23C H 0.508076 -0.105570 0.292700 0.132 Uiso 1 1 calc GR . . . .
C14 C 0.4779(6) 0.3869(5) 0.3856(5) 0.0704(15) Uani 1 1 d . . . . .
H14 H 0.508271 0.343537 0.446583 0.084 Uiso 1 1 calc R . . A .
C11 C 0.2799(6) 0.2294(5) 0.5352(5) 0.0790(17) Uani 1 1 d . . . . .
H11A H 0.344793 0.178211 0.514143 0.119 Uiso 1 1 calc GR . . . .
H11B H 0.203616 0.194215 0.581854 0.119 Uiso 1 1 calc GR . . . .
H11C H 0.317858 0.257780 0.569990 0.119 Uiso 1 1 calc GR . . . .
C25 C 0.5519(7) 0.1132(6) 0.0719(5) 0.0819(18) Uani 1 1 d . . . . .
H25A H 0.520574 0.188765 0.050849 0.123 Uiso 1 1 calc GR . . . .
H25B H 0.520147 0.083555 0.034922 0.123 Uiso 1 1 calc GR . . . .
H25C H 0.647465 0.104169 0.056532 0.123 Uiso 1 1 calc GR . . . .
C32 C 0.8486(7) 0.1124(6) 0.4416(5) 0.0872(19) Uani 1 1 d . . . . .
H32A H 0.786562 0.171616 0.450136 0.131 Uiso 1 1 calc GR . . . .
H32B H 0.934161 0.118289 0.448681 0.131 Uiso 1 1 calc GR . . . .
H32C H 0.817816 0.045367 0.493839 0.131 Uiso 1 1 calc GR . . . .
C18 C 0.6242(6) 0.6177(6) 0.3113(7) 0.098(2) Uani 1 1 d . . . . .
H18A H 0.572008 0.668580 0.262377 0.147 Uiso 1 1 calc GR . . . .
H18B H 0.701836 0.648617 0.303537 0.147 Uiso 1 1 calc GR . . . .
H18C H 0.572151 0.600679 0.380888 0.147 Uiso 1 1 calc GR . . . .
C31 C 0.9544(5) 0.0180(5) 0.3226(6) 0.088(2) Uani 1 1 d . . . . .
H31A H 0.918078 -0.047488 0.373144 0.132 Uiso 1 1 calc GR . . . .
H31B H 1.039302 0.019472 0.334055 0.132 Uiso 1 1 calc GR . . . .
H31C H 0.965239 0.020936 0.253825 0.132 Uiso 1 1 calc GR . . . .
C13 C 0.1393(6) 0.4021(6) 0.4762(6) 0.097(2) Uani 1 1 d . . . . .
H13A H 0.181820 0.427614 0.510510 0.145 Uiso 1 1 calc GR . . . .
H13B H 0.064485 0.365920 0.524597 0.145 Uiso 1 1 calc GR . . . .
H13C H 0.109272 0.462315 0.418764 0.145 Uiso 1 1 calc GR . . . .
C17 C 0.7379(9) 0.4404(7) 0.3858(7) 0.120(3) Uani 1 1 d . . . . .
H17A H 0.717836 0.470644 0.437124 0.180 Uiso 1 1 calc GR . . . .
H17B H 0.832357 0.433853 0.359550 0.180 Uiso 1 1 calc GR . . . .
H17C H 0.707125 0.370288 0.416907 0.180 Uiso 1 1 calc GR . . . .
C33 C 1.1264(10) 0.1452(9) 0.9835(7) 0.168(3) Uani 1 1 d D U . . .
H33A H 1.199552 0.182702 0.972929 0.252 Uiso 1 1 calc GR . . . .
H33B H 1.154784 0.069115 1.005378 0.252 Uiso 1 1 calc GR . . . .
H33C H 1.054817 0.157739 1.036150 0.252 Uiso 1 1 calc GR . . . .
C36 C 0.9082(9) 0.2319(9) 0.7715(7) 0.169(2) Uani 1 1 d D U . . .
H36A H 0.915098 0.308890 0.742897 0.203 Uiso 1 1 calc R . . . .
H36B H 0.974666 0.201491 0.727054 0.203 Uiso 1 1 calc R . . . .
C35 C 0.9378(8) 0.1805(9) 0.8801(7) 0.169(2) Uani 1 1 d D U . . .
H35A H 0.876515 0.216004 0.922521 0.203 Uiso 1 1 calc R . . . .
H35B H 0.921775 0.105103 0.911351 0.203 Uiso 1 1 calc R . . . .
C34 C 1.0792(8) 0.1866(9) 0.8821(8) 0.169(2) Uani 1 1 d D U . . .
H34A H 1.094796 0.262104 0.845066 0.202 Uiso 1 1 calc R . . . .
H34B H 1.137883 0.148598 0.840975 0.202 Uiso 1 1 calc R . . . .
C38 C 0.7567(11) 0.2607(9) 0.6576(7) 0.172(3) Uani 1 1 d D U . . .
H38A H 0.752179 0.202680 0.639466 0.259 Uiso 1 1 calc GR . . . .
H38B H 0.832113 0.298340 0.612788 0.259 Uiso 1 1 calc GR . . . .
H38C H 0.676834 0.309965 0.649571 0.259 Uiso 1 1 calc GR . . . .
C37 C 0.7710(9) 0.2152(10) 0.7702(7) 0.171(2) Uani 1 1 d D U . . .
H37A H 0.702979 0.251716 0.808384 0.205 Uiso 1 1 calc R . . . .
H37B H 0.760169 0.138646 0.803124 0.205 Uiso 1 1 calc R . . . .
Ce1A Ce 0.5427(13) 0.2949(7) 0.2446(9) 0.0487(19) Uani 0.196(17) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 N1 2.405(4) . ?
Ce1 C21 2.876(4) . ?
Ce1 C20 2.849(4) . ?
Ce1 C28 2.826(4) . ?
Ce1 C2 2.838(5) . ?
Ce1 C26 2.784(4) . ?
Ce1 C15 2.810(4) . ?
Ce1 C27 2.773(4) . ?
Ce1 C9 2.822(4) . ?
Ce1 C7 2.779(5) . ?
Ce1 C8 2.790(5) . ?
Ce1 C14 2.786(5) . ?
N1 C2 1.393(5) . ?
N1 C3 1.408(6) . ?
N1 Ce1A 2.491(9) . ?
C21 C20 1.411(5) . ?
C21 C26 1.415(6) . ?
C21 C22 1.517(6) . ?
C21 Ce1A 2.780(8) . ?
C20 H20 0.9300 . ?
C20 C28 1.409(6) . ?
C20 Ce1A 2.854(7) . ?
C28 C27 1.400(6) . ?
C28 C29 1.534(5) . ?
C28 Ce1A 2.818(6) . ?
C2 C1 1.381(6) . ?
C2 C3 1.438(6) 2_665 ?
C2 Ce1A 3.023(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.414(6) . ?
C26 Ce1A 2.606(12) . ?
C1 H1 0.9300 . ?
C1 C6 1.419(6) 2_665 ?
C15 C7 1.457(8) . ?
C15 C16 1.500(6) . ?
C15 C14 1.381(7) . ?
C15 Ce1A 2.859(8) . ?
C27 H27 0.9300 . ?
C27 Ce1A 2.651(9) . ?
C22 C24 1.525(7) . ?
C22 C23 1.550(7) . ?
C22 C25 1.510(8) . ?
C9 C8 1.469(8) . ?
C9 C10 1.499(6) . ?
C9 C14 1.385(7) . ?
C9 Ce1A 2.680(11) . ?
C3 C4 1.399(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.381(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C16 1.487(8) . ?
C29 C30 1.531(6) . ?
C29 C32 1.529(8) . ?
C29 C31 1.528(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.395(8) . ?
C7 Ce1A 2.831(8) . ?
C5 H5 0.9300 . ?
C8 H8 0.9300 . ?
C8 Ce1A 2.725(8) . ?
C10 C12 1.485(7) . ?
C10 C11 1.573(8) . ?
C10 C13 1.504(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C16 C18 1.472(7) . ?
C16 C17 1.608(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C14 H14 0.9300 . ?
C14 Ce1A 2.720(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C34 1.5200(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.5196(10) . ?
C36 C37 1.5190(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.5193(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 C37 1.5191(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ce1 C21 92.94(13) . . ?
N1 Ce1 C20 101.03(14) . . ?
N1 Ce1 C28 129.14(15) . . ?
N1 Ce1 C2 29.36(12) . . ?
N1 Ce1 C26 114.29(14) . . ?
N1 Ce1 C15 109.27(15) . . ?
N1 Ce1 C27 140.87(15) . . ?
N1 Ce1 C9 107.84(15) . . ?
N1 Ce1 C7 80.52(17) . . ?
N1 Ce1 C8 80.04(17) . . ?
N1 Ce1 C14 126.14(18) . . ?
C20 Ce1 C21 28.54(11) . . ?
C28 Ce1 C21 47.83(12) . . ?
C28 Ce1 C20 28.75(12) . . ?
C28 Ce1 C2 120.98(15) . . ?
C2 Ce1 C21 106.42(14) . . ?
C2 Ce1 C20 100.32(14) . . ?
C26 Ce1 C21 28.90(13) . . ?
C26 Ce1 C20 47.17(12) . . ?
C26 Ce1 C28 48.00(12) . . ?
C26 Ce1 C2 134.20(14) . . ?
C26 Ce1 C15 128.13(16) . . ?
C26 Ce1 C9 91.36(15) . . ?
C26 Ce1 C8 114.25(16) . . ?
C26 Ce1 C14 100.24(17) . . ?
C15 Ce1 C21 156.19(16) . . ?
C15 Ce1 C20 144.45(14) . . ?
C15 Ce1 C28 116.84(14) . . ?
C15 Ce1 C2 97.28(15) . . ?
C15 Ce1 C9 48.33(12) . . ?
C27 Ce1 C21 48.03(14) . . ?
C27 Ce1 C20 47.31(13) . . ?
C27 Ce1 C28 28.95(13) . . ?
C27 Ce1 C2 147.49(15) . . ?
C27 Ce1 C26 29.49(13) . . ?
C27 Ce1 C15 109.02(16) . . ?
C27 Ce1 C9 91.74(16) . . ?
C27 Ce1 C7 134.90(18) . . ?
C27 Ce1 C8 121.56(18) . . ?
C27 Ce1 C14 86.60(18) . . ?
C9 Ce1 C21 117.47(15) . . ?
C9 Ce1 C20 137.00(16) . . ?
C9 Ce1 C28 118.25(15) . . ?
C9 Ce1 C2 120.40(15) . . ?
C7 Ce1 C21 160.83(17) . . ?
C7 Ce1 C20 170.56(17) . . ?
C7 Ce1 C28 146.96(17) . . ?
C7 Ce1 C2 76.39(17) . . ?
C7 Ce1 C26 140.63(17) . . ?
C7 Ce1 C15 30.21(16) . . ?
C7 Ce1 C9 49.45(15) . . ?
C7 Ce1 C8 29.02(16) . . ?
C7 Ce1 C14 48.30(19) . . ?
C8 Ce1 C21 132.24(16) . . ?
C8 Ce1 C20 160.32(17) . . ?
C8 Ce1 C28 148.54(18) . . ?
C8 Ce1 C2 90.15(16) . . ?
C8 Ce1 C15 48.17(16) . . ?
C8 Ce1 C9 30.33(16) . . ?
C14 Ce1 C21 129.09(17) . . ?
C14 Ce1 C20 132.32(17) . . ?
C14 Ce1 C28 104.72(17) . . ?
C14 Ce1 C2 123.70(17) . . ?
C14 Ce1 C15 28.57(15) . . ?
C14 Ce1 C9 28.59(14) . . ?
C14 Ce1 C8 47.60(19) . . ?
C2 N1 Ce1 92.8(2) . . ?
C2 N1 C3 116.8(3) . . ?
C2 N1 Ce1A 98.2(4) . . ?
C3 N1 Ce1 124.5(3) . . ?
C3 N1 Ce1A 120.9(4) . . ?
C20 C21 Ce1 74.7(2) . . ?
C20 C21 C26 105.8(4) . . ?
C20 C21 C22 127.0(4) . . ?
C20 C21 Ce1A 78.4(3) . . ?
C26 C21 Ce1 72.0(2) . . ?
C26 C21 C22 126.3(4) . . ?
C26 C21 Ce1A 68.0(3) . . ?
C22 C21 Ce1 126.6(3) . . ?
C22 C21 Ce1A 126.5(3) . . ?
Ce1 C20 H20 115.5 . . ?
C21 C20 Ce1 76.8(2) . . ?
C21 C20 H20 125.0 . . ?
C21 C20 Ce1A 72.6(3) . . ?
C28 C20 Ce1 74.7(2) . . ?
C28 C20 C21 110.1(4) . . ?
C28 C20 H20 125.0 . . ?
C28 C20 Ce1A 74.2(2) . . ?
C20 C28 Ce1 76.5(2) . . ?
C20 C28 C29 125.9(4) . . ?
C20 C28 Ce1A 77.1(3) . . ?
C27 C28 Ce1 73.5(2) . . ?
C27 C28 C20 106.9(4) . . ?
C27 C28 C29 127.0(4) . . ?
C27 C28 Ce1A 68.7(4) . . ?
C29 C28 Ce1 119.4(2) . . ?
C29 C28 Ce1A 123.2(4) . . ?
N1 C2 Ce1 57.8(2) . . ?
N1 C2 C3 122.3(4) . 2_665 ?
N1 C2 Ce1A 54.6(3) . . ?
C1 C2 Ce1 80.1(2) . . ?
C1 C2 N1 119.9(4) . . ?
C1 C2 C3 117.7(4) . 2_665 ?
C1 C2 Ce1A 82.6(3) . . ?
C3 C2 Ce1 132.8(4) 2_665 . ?
C3 C2 Ce1A 133.3(4) 2_665 . ?
Ce1 C26 H26 112.8 . . ?
C21 C26 Ce1 79.1(2) . . ?
C21 C26 H26 125.6 . . ?
C21 C26 Ce1A 81.7(3) . . ?
C27 C26 Ce1 74.8(2) . . ?
C27 C26 C21 108.8(4) . . ?
C27 C26 H26 125.6 . . ?
C27 C26 Ce1A 76.2(3) . . ?
Ce1 C1 H1 65.5 . . ?
C2 C1 Ce1 72.3(2) . . ?
C2 C1 H1 118.8 . . ?
C2 C1 C6 122.3(4) . 2_665 ?
C6 C1 Ce1 134.7(3) 2_665 . ?
C6 C1 H1 118.8 2_665 . ?
C7 C15 Ce1 73.7(3) . . ?
C7 C15 C16 120.5(5) . . ?
C7 C15 Ce1A 74.1(3) . . ?
C16 C15 Ce1 123.6(3) . . ?
C16 C15 Ce1A 127.8(4) . . ?
C14 C15 Ce1 74.7(3) . . ?
C14 C15 C7 106.7(4) . . ?
C14 C15 C16 132.2(6) . . ?
C14 C15 Ce1A 70.1(4) . . ?
Ce1 C27 H27 113.2 . . ?
C28 C27 Ce1 77.6(2) . . ?
C28 C27 C26 108.3(4) . . ?
C28 C27 H27 125.8 . . ?
C28 C27 Ce1A 81.9(4) . . ?
C26 C27 Ce1 75.7(2) . . ?
C26 C27 H27 125.8 . . ?
C26 C27 Ce1A 72.6(3) . . ?
C21 C22 C24 111.5(4) . . ?
C21 C22 C23 106.7(4) . . ?
C24 C22 C23 107.0(4) . . ?
C25 C22 C21 111.5(4) . . ?
C25 C22 C24 110.6(5) . . ?
C25 C22 C23 109.2(5) . . ?
C8 C9 Ce1 73.6(3) . . ?
C8 C9 C10 119.8(5) . . ?
C8 C9 Ce1A 75.9(3) . . ?
C10 C9 Ce1 126.7(3) . . ?
C10 C9 Ce1A 122.5(4) . . ?
C14 C9 Ce1 74.2(3) . . ?
C14 C9 C8 104.0(4) . . ?
C14 C9 C10 134.7(5) . . ?
C14 C9 Ce1A 76.7(3) . . ?
N1 C3 C2 120.4(4) . 2_665 ?
C4 C3 N1 120.5(4) . . ?
C4 C3 C2 119.1(4) . 2_665 ?
C1 C6 H6 120.7 2_665 . ?
C5 C6 C1 118.6(4) . 2_665 ?
C5 C6 H6 120.7 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.7(5) . . ?
C5 C4 H4 119.2 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
C30 C29 C28 109.4(4) . . ?
C32 C29 C28 110.5(4) . . ?
C32 C29 C30 110.5(5) . . ?
C31 C29 C28 109.1(4) . . ?
C31 C29 C30 108.4(5) . . ?
C31 C29 C32 108.9(5) . . ?
Ce1 C7 H7 113.9 . . ?
C15 C7 Ce1 76.1(3) . . ?
C15 C7 H7 126.8 . . ?
C15 C7 Ce1A 76.2(3) . . ?
C8 C7 Ce1 75.9(3) . . ?
C8 C7 C15 106.5(5) . . ?
C8 C7 H7 126.8 . . ?
C8 C7 Ce1A 71.3(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
Ce1 C8 H8 115.7 . . ?
C9 C8 Ce1 76.1(3) . . ?
C9 C8 H8 125.1 . . ?
C9 C8 Ce1A 72.5(4) . . ?
C7 C8 Ce1 75.1(3) . . ?
C7 C8 C9 109.8(5) . . ?
C7 C8 H8 125.1 . . ?
C7 C8 Ce1A 79.7(4) . . ?
C9 C10 C11 106.8(4) . . ?
C9 C10 C13 109.6(4) . . ?
C12 C10 C9 114.5(4) . . ?
C12 C10 C11 107.7(4) . . ?
C12 C10 C13 111.9(5) . . ?
C13 C10 C11 105.8(5) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C16 C17 107.9(5) . . ?
C19 C16 C15 114.2(5) . . ?
C19 C16 C17 105.8(6) . . ?
C18 C16 C15 111.3(5) . . ?
C18 C16 C19 114.2(5) . . ?
C18 C16 C17 102.2(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Ce1 C14 H14 114.2 . . ?
C15 C14 Ce1 76.7(3) . . ?
C15 C14 C9 113.0(5) . . ?
C15 C14 H14 123.5 . . ?
C15 C14 Ce1A 81.4(4) . . ?
C9 C14 Ce1 77.2(3) . . ?
C9 C14 H14 123.5 . . ?
C9 C14 Ce1A 73.5(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H36A C36 H36B 107.8 . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
C37 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C37 C36 C35 113.1(7) . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.6 . . ?
C34 C35 C36 114.0(7) . . ?
C34 C35 H35A 108.8 . . ?
C34 C35 H35B 108.8 . . ?
C33 C34 H34A 106.8 . . ?
C33 C34 H34B 106.8 . . ?
C35 C34 C33 122.1(8) . . ?
C35 C34 H34A 106.8 . . ?
C35 C34 H34B 106.8 . . ?
H34A C34 H34B 106.7 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
C36 C37 C38 108.6(8) . . ?
C36 C37 H37A 110.0 . . ?
C36 C37 H37B 110.0 . . ?
C38 C37 H37A 110.0 . . ?
C38 C37 H37B 110.0 . . ?
H37A C37 H37B 108.3 . . ?
N1 Ce1A C21 93.4(2) . . ?
N1 Ce1A C20 98.8(3) . . ?
N1 Ce1A C28 125.7(4) . . ?
N1 Ce1A C2 27.13(18) . . ?
N1 Ce1A C26 117.8(3) . . ?
N1 Ce1A C15 105.3(3) . . ?
N1 Ce1A C27 143.3(3) . . ?
N1 Ce1A C9 109.8(3) . . ?
N1 Ce1A C7 78.1(3) . . ?
N1 Ce1A C8 79.9(2) . . ?
N1 Ce1A C14 125.4(3) . . ?
C21 Ce1A C20 28.97(13) . . ?
C21 Ce1A C28 48.77(15) . . ?
C21 Ce1A C2 104.0(3) . . ?
C21 Ce1A C15 161.2(3) . . ?
C21 Ce1A C7 167.1(4) . . ?
C20 Ce1A C2 95.9(4) . . ?
C20 Ce1A C15 141.2(4) . . ?
C28 Ce1A C20 28.76(13) . . ?
C28 Ce1A C2 115.0(4) . . ?
C28 Ce1A C15 115.5(3) . . ?
C28 Ce1A C7 144.1(4) . . ?
C26 Ce1A C21 30.25(16) . . ?
C26 Ce1A C20 48.51(17) . . ?
C26 Ce1A C28 49.58(17) . . ?
C26 Ce1A C2 133.7(3) . . ?
C26 Ce1A C15 134.0(4) . . ?
C26 Ce1A C27 31.20(18) . . ?
C26 Ce1A C9 98.7(5) . . ?
C26 Ce1A C7 148.9(6) . . ?
C26 Ce1A C8 122.8(6) . . ?
C26 Ce1A C14 106.7(5) . . ?
C15 Ce1A C2 92.2(4) . . ?
C27 Ce1A C21 50.1(2) . . ?
C27 Ce1A C20 48.22(17) . . ?
C27 Ce1A C28 29.47(14) . . ?
C27 Ce1A C2 143.3(4) . . ?
C27 Ce1A C15 111.1(3) . . ?
C27 Ce1A C9 97.8(4) . . ?
C27 Ce1A C7 138.5(3) . . ?
C27 Ce1A C8 129.1(5) . . ?
C27 Ce1A C14 90.4(3) . . ?
C9 Ce1A C21 126.3(6) . . ?
C9 Ce1A C20 144.9(5) . . ?
C9 Ce1A C28 123.7(4) . . ?
C9 Ce1A C2 118.8(3) . . ?
C9 Ce1A C15 49.07(16) . . ?
C9 Ce1A C7 50.24(19) . . ?
C9 Ce1A C8 31.52(19) . . ?
C9 Ce1A C14 29.72(18) . . ?
C7 Ce1A C20 161.2(6) . . ?
C7 Ce1A C2 72.7(3) . . ?
C7 Ce1A C15 29.66(18) . . ?
C8 Ce1A C21 140.4(6) . . ?
C8 Ce1A C20 169.4(6) . . ?
C8 Ce1A C28 154.4(4) . . ?
C8 Ce1A C2 87.6(3) . . ?
C8 Ce1A C15 48.24(19) . . ?
C8 Ce1A C7 29.01(17) . . ?
C14 Ce1A C21 136.7(5) . . ?
C14 Ce1A C20 135.2(3) . . ?
C14 Ce1A C28 106.7(3) . . ?
C14 Ce1A C2 119.3(4) . . ?
C14 Ce1A C15 28.52(16) . . ?
C14 Ce1A C7 48.4(2) . . ?
C14 Ce1A C8 48.8(2) . . ?


_olex2_date_sample_data_collection 2021-03-09
_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 1.218
_oxdiff_exptl_absorpt_empirical_full_min 0.848
####################################################################### 
# 
# 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_compound6
_database_code_depnum_ccdc_archive 'CCDC 2161844'
loop_
_audit_author_name
_audit_author_address
'Wenshan ren  wenshan'
;southwest university
China
;
_audit_update_record             
;
2022-05-14 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H61 Ce O2'
_chemical_formula_sum            'C36 H61 Ce O2'
_chemical_formula_weight         665.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 O1 Ce1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.36744(17)
_cell_length_b                   17.5348(3)
_cell_length_c                   18.2956(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.3342(16)
_cell_angle_gamma                90
_cell_volume                     3481.16(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18941
_cell_measurement_temperature    180.01(10)
_cell_measurement_theta_max      29.2220
_cell_measurement_theta_min      3.9190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36097
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.293
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  53.00   1.00    4.20    --  -16.50  38.00  30.00   88
  2  ω    -13.00  88.00   1.00    4.20    --   16.50  19.00 120.00  101
  3  ω    -10.00  84.00   1.00    4.20    --   16.50  77.00  30.00   94
  4  ω    -20.00  55.00   1.00    4.20    --   16.50 -99.00-120.00   75
  5  ω    -20.00  51.00   1.00    4.20    --   16.50 -99.00 120.00   71
  6  ω     -2.00  86.00   1.00    4.20    --   16.50  38.00 -60.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0116953000
_diffrn_orient_matrix_UB_12      0.0369240000
_diffrn_orient_matrix_UB_13      -0.0163939000
_diffrn_orient_matrix_UB_21      -0.0364542000
_diffrn_orient_matrix_UB_22      -0.0162511000
_diffrn_orient_matrix_UB_23      -0.0349107000
_diffrn_orient_matrix_UB_31      -0.0529668000
_diffrn_orient_matrix_UB_32      0.0030184000
_diffrn_orient_matrix_UB_33      0.0127274000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6361
_reflns_number_total             7100
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         7100
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.079
_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)+(0.0253P)²+2.6002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0631
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9-C12A \\sim C9-C12 \\sim C9-C10A \\sim C9-C10 \\sim C9-C11 \\sim C9-C11A
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C11A \\sim C11 \\sim C12A \\sim C12 \\sim C10A \\sim C10: within 1.7A with
sigma of 0.0001 and sigma for terminal atoms of 0.0002
Uanis(C11) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C10A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11A)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C2(H2A,H2B), C5(H5A,H5B), C3(H3A,H3B), C4(H4A,H4B), C36(H36A,
 H36B), C34(H34A,H34B), C6(H6A,H6B), C35(H35A,H35B)
5.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C14(H14), C7(H7), C13(H13), C27(H27), C26(H26)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C19(H19A,H19B,H19C), C32(H32A,H32B,
 H32C), C30(H30A,H30B,H30C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C31(H31A,
 H31B,H31C), C18(H18A,H18B,H18C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C10(H10A,H10B,H10C), C10A(H10D,H10E,H10F), C11A(H11D,H11E,H11F), C12A(H12D,
 H12E,H12F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.12786(2) 0.65200(2) 0.29991(2) 0.02462(5) Uani 1 1 d . . . . .
O1 O 0.23892(14) 0.58899(10) 0.24434(9) 0.0325(4) Uani 1 1 d . . . . .
O2 O 0.18392(16) 0.76768(10) 0.22889(11) 0.0427(4) Uani 1 1 d . . . . .
C33 C 0.1240(3) 0.84042(17) 0.2108(2) 0.0576(9) Uani 1 1 d . . . . .
H33A H 0.117451 0.864736 0.257079 0.069 Uiso 1 1 calc R . . . .
H33B H 0.041569 0.833786 0.176000 0.069 Uiso 1 1 calc R . . . .
C20 C -0.11532(19) 0.69073(14) 0.20137(13) 0.0284(5) Uani 1 1 d . . . . .
H20 H -0.119547 0.734513 0.172007 0.034 Uiso 1 1 calc R . . . .
C17 C 0.4680(3) 0.77179(19) 0.53606(18) 0.0563(8) Uani 1 1 d . . . . .
H17A H 0.418714 0.777840 0.570117 0.084 Uiso 1 1 calc GR . . . .
H17B H 0.525469 0.813262 0.543183 0.084 Uiso 1 1 calc GR . . . .
H17C H 0.512260 0.724462 0.546857 0.084 Uiso 1 1 calc GR . . . .
C15 C 0.2967(2) 0.70381(14) 0.44365(13) 0.0307(5) Uani 1 1 d . . . . .
C2 C 0.4589(2) 0.57547(18) 0.27240(16) 0.0444(7) Uani 1 1 d . . . . .
H2A H 0.464379 0.629114 0.260904 0.053 Uiso 1 1 calc R . . . .
H2B H 0.467812 0.571159 0.326648 0.053 Uiso 1 1 calc R . . . .
C24 C -0.2168(3) 0.6010(2) 0.04419(16) 0.0556(8) Uani 1 1 d . . . . .
H24A H -0.272361 0.568273 0.060049 0.083 Uiso 1 1 calc GR . . . .
H24B H -0.215939 0.586925 -0.006335 0.083 Uiso 1 1 calc GR . . . .
H24C H -0.243687 0.652982 0.043873 0.083 Uiso 1 1 calc GR . . . .
C19 C 0.3141(3) 0.84670(16) 0.4369(2) 0.0628(9) Uani 1 1 d . . . . .
H19A H 0.263167 0.851473 0.470112 0.094 Uiso 1 1 calc GR . . . .
H19B H 0.263355 0.847789 0.384534 0.094 Uiso 1 1 calc GR . . . .
H19C H 0.371689 0.888235 0.445953 0.094 Uiso 1 1 calc GR . . . .
C14 C 0.1776(2) 0.70411(15) 0.45267(13) 0.0336(5) Uani 1 1 d . . . . .
H14 H 0.132641 0.747206 0.457315 0.040 Uiso 1 1 calc R . . . .
C21 C -0.09072(19) 0.61677(13) 0.17946(13) 0.0263(5) Uani 1 1 d . . . . .
C32 C -0.1077(3) 0.82642(16) 0.31762(19) 0.0486(7) Uani 1 1 d . . . . .
H32A H -0.109787 0.842396 0.267058 0.073 Uiso 1 1 calc GR . . . .
H32B H -0.023944 0.817030 0.347439 0.073 Uiso 1 1 calc GR . . . .
H32C H -0.142060 0.865736 0.341554 0.073 Uiso 1 1 calc GR . . . .
C8 C 0.2308(2) 0.57913(14) 0.44403(13) 0.0315(5) Uani 1 1 d . . . . .
C5 C 0.4258(3) 0.5019(2) 0.12553(17) 0.0563(8) Uani 1 1 d . . . . .
H5A H 0.420156 0.448438 0.137652 0.068 Uiso 1 1 calc R . . . .
H5B H 0.417604 0.505772 0.071351 0.068 Uiso 1 1 calc R . . . .
C3 C 0.5621(3) 0.5343(2) 0.25591(17) 0.0532(8) Uani 1 1 d . . . . .
H3A H 0.564819 0.482435 0.274843 0.064 Uiso 1 1 calc R . . . .
H3B H 0.639095 0.558916 0.283035 0.064 Uiso 1 1 calc R . . . .
C7 C 0.3277(2) 0.62661(14) 0.43786(13) 0.0296(5) Uani 1 1 d . . . . .
H7 H 0.401119 0.609511 0.430994 0.036 Uiso 1 1 calc R . . . .
C30 C -0.3164(2) 0.76979(18) 0.26252(18) 0.0509(8) Uani 1 1 d . . . . .
H30A H -0.351176 0.809364 0.285905 0.076 Uiso 1 1 calc GR . . . .
H30B H -0.365210 0.724371 0.258063 0.076 Uiso 1 1 calc GR . . . .
H30C H -0.315593 0.785946 0.212536 0.076 Uiso 1 1 calc GR . . . .
C23 C -0.0445(3) 0.50976(16) 0.10165(17) 0.0520(8) Uani 1 1 d . . . . .
H23A H -0.102543 0.477348 0.115473 0.078 Uiso 1 1 calc GR . . . .
H23B H 0.035216 0.504160 0.138519 0.078 Uiso 1 1 calc GR . . . .
H23C H -0.039908 0.495665 0.051876 0.078 Uiso 1 1 calc GR . . . .
C28 C -0.1326(2) 0.68830(14) 0.27484(13) 0.0286(5) Uani 1 1 d . . . . .
C16 C 0.3841(2) 0.77149(15) 0.45288(16) 0.0389(6) Uani 1 1 d . . . . .
C4 C 0.5498(3) 0.5323(2) 0.17112(17) 0.0521(8) Uani 1 1 d . . . . .
H4A H 0.560379 0.583386 0.153708 0.063 Uiso 1 1 calc R . . . .
H4B H 0.614095 0.500275 0.162671 0.063 Uiso 1 1 calc R . . . .
C13 C 0.1383(2) 0.62791(16) 0.45342(13) 0.0353(6) Uani 1 1 d . . . . .
H13 H 0.063366 0.612442 0.459194 0.042 Uiso 1 1 calc R . . . .
C36 C 0.2694(3) 0.76186(17) 0.18267(19) 0.0516(8) Uani 1 1 d . . . . .
H36A H 0.228852 0.738688 0.133453 0.062 Uiso 1 1 calc R . . . .
H36B H 0.340420 0.731145 0.208813 0.062 Uiso 1 1 calc R . . . .
C34 C 0.1983(3) 0.88807(19) 0.1748(2) 0.0655(10) Uani 1 1 d . . . . .
H34A H 0.225287 0.934080 0.204468 0.079 Uiso 1 1 calc R . . . .
H34B H 0.150157 0.902508 0.123376 0.079 Uiso 1 1 calc R . . . .
C25 C 0.0006(2) 0.64329(15) 0.07246(15) 0.0375(6) Uani 1 1 d . . . . .
H25A H -0.003169 0.629222 0.021094 0.056 Uiso 1 1 calc GR . . . .
H25B H 0.083300 0.636696 0.105370 0.056 Uiso 1 1 calc GR . . . .
H25C H -0.023266 0.695699 0.073416 0.056 Uiso 1 1 calc GR . . . .
C1 C 0.3326(2) 0.54623(15) 0.22746(14) 0.0347(6) Uani 1 1 d . . . . .
H1 H 0.325647 0.493430 0.243241 0.042 Uiso 1 1 calc R . . . .
C6 C 0.3207(2) 0.54578(19) 0.14261(15) 0.0460(7) Uani 1 1 d . . . . .
H6A H 0.320524 0.597905 0.124817 0.055 Uiso 1 1 calc R . . . .
H6B H 0.242742 0.522641 0.114722 0.055 Uiso 1 1 calc R . . . .
C31 C -0.1859(3) 0.73054(18) 0.39275(16) 0.0485(7) Uani 1 1 d . . . . .
H31A H -0.103654 0.719606 0.424253 0.073 Uiso 1 1 calc GR . . . .
H31B H -0.236469 0.686077 0.389456 0.073 Uiso 1 1 calc GR . . . .
H31C H -0.219235 0.771750 0.414905 0.073 Uiso 1 1 calc GR . . . .
C27 C -0.1135(2) 0.61232(14) 0.29968(13) 0.0295(5) Uani 1 1 d . . . . .
H27 H -0.117169 0.593921 0.346621 0.035 Uiso 1 1 calc R . . . .
C18 C 0.4655(3) 0.76402(19) 0.3995(2) 0.0590(9) Uani 1 1 d . . . . .
H18A H 0.519219 0.807382 0.406106 0.089 Uiso 1 1 calc GR . . . .
H18B H 0.414235 0.761689 0.347337 0.089 Uiso 1 1 calc GR . . . .
H18C H 0.513893 0.718314 0.411832 0.089 Uiso 1 1 calc GR . . . .
C35 C 0.3074(3) 0.84084(17) 0.1724(2) 0.0583(9) Uani 1 1 d . . . . .
H35A H 0.324181 0.846603 0.123758 0.070 Uiso 1 1 calc R . . . .
H35B H 0.380316 0.855116 0.213379 0.070 Uiso 1 1 calc R . . . .
C26 C -0.0876(2) 0.56826(14) 0.24132(14) 0.0296(5) Uani 1 1 d . . . . .
H26 H -0.071248 0.516199 0.243536 0.036 Uiso 1 1 calc R . . . .
C29 C -0.1832(2) 0.75317(15) 0.31252(15) 0.0358(6) Uani 1 1 d . . . . .
C22 C -0.0865(2) 0.59294(15) 0.10021(14) 0.0334(5) Uani 1 1 d . . . . .
C9 C 0.2335(2) 0.49234(15) 0.45002(12) 0.0398(6) Uani 1 1 d D . . . .
C11 C 0.1078(3) 0.4606(3) 0.4480(4) 0.0860(17) Uani 0.724(5) 1 d D U P A 1
H11A H 0.084214 0.480536 0.490462 0.129 Uiso 0.724(5) 1 calc GR . P A 1
H11B H 0.111961 0.406011 0.451219 0.129 Uiso 0.724(5) 1 calc GR . P A 1
H11C H 0.047865 0.475394 0.400950 0.129 Uiso 0.724(5) 1 calc GR . P A 1
C12 C 0.3220(5) 0.4712(3) 0.5278(2) 0.0615(13) Uani 0.724(5) 1 d D U P A 1
H12A H 0.403319 0.488801 0.530966 0.092 Uiso 0.724(5) 1 calc GR . P A 1
H12B H 0.323106 0.416826 0.534011 0.092 Uiso 0.724(5) 1 calc GR . P A 1
H12C H 0.295261 0.494710 0.567553 0.092 Uiso 0.724(5) 1 calc GR . P A 1
C10 C 0.2810(7) 0.4557(3) 0.3888(3) 0.0960(15) Uani 0.724(5) 1 d D U P A 1
H10A H 0.222706 0.464026 0.339299 0.144 Uiso 0.724(5) 1 calc GR . P A 1
H10B H 0.291476 0.401922 0.398242 0.144 Uiso 0.724(5) 1 calc GR . P A 1
H10C H 0.358670 0.478099 0.390105 0.144 Uiso 0.724(5) 1 calc GR . P A 1
C10A C 0.3411(10) 0.4603(9) 0.4261(9) 0.0960(15) Uani 0.276(5) 1 d D U P A 2
H10D H 0.339351 0.481032 0.377166 0.144 Uiso 0.276(5) 1 calc GR . P A 2
H10E H 0.334526 0.405808 0.422490 0.144 Uiso 0.276(5) 1 calc GR . P A 2
H10F H 0.417238 0.474053 0.463441 0.144 Uiso 0.276(5) 1 calc GR . P A 2
C11A C 0.1281(11) 0.4566(7) 0.3874(7) 0.0860(17) Uani 0.276(5) 1 d D U P A 2
H11D H 0.051125 0.476827 0.390238 0.129 Uiso 0.276(5) 1 calc GR . P A 2
H11E H 0.129081 0.402338 0.394297 0.129 Uiso 0.276(5) 1 calc GR . P A 2
H11F H 0.137832 0.468240 0.338247 0.129 Uiso 0.276(5) 1 calc GR . P A 2
C12A C 0.2600(15) 0.4667(9) 0.5329(3) 0.0615(14) Uani 0.276(5) 1 d D U P A 2
H12D H 0.332326 0.492218 0.564054 0.092 Uiso 0.276(5) 1 calc GR . P A 2
H12E H 0.273310 0.412568 0.536116 0.092 Uiso 0.276(5) 1 calc GR . P A 2
H12F H 0.191082 0.479117 0.550817 0.092 Uiso 0.276(5) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.1477(16) . ?
Ce1 O2 2.5888(17) . ?
Ce1 C20 2.895(2) . ?
Ce1 C15 2.901(2) . ?
Ce1 C14 2.833(2) . ?
Ce1 C21 2.855(2) . ?
Ce1 C8 2.849(2) . ?
Ce1 C7 2.883(2) . ?
Ce1 C28 2.928(2) . ?
Ce1 C13 2.807(2) . ?
Ce1 C27 2.829(2) . ?
Ce1 C26 2.782(2) . ?
O1 C1 1.409(3) . ?
O2 C33 1.438(3) . ?
O2 C36 1.469(3) . ?
C33 C34 1.476(4) . ?
C20 C21 1.410(3) . ?
C20 C28 1.416(3) . ?
C17 C16 1.536(4) . ?
C15 C14 1.413(3) . ?
C15 C7 1.411(3) . ?
C15 C16 1.525(3) . ?
C2 C3 1.483(4) . ?
C2 C1 1.516(3) . ?
C24 C22 1.537(4) . ?
C19 C16 1.523(4) . ?
C14 C13 1.410(4) . ?
C21 C26 1.408(3) . ?
C21 C22 1.524(3) . ?
C32 C29 1.532(4) . ?
C8 C7 1.412(3) . ?
C8 C13 1.405(4) . ?
C8 C9 1.525(4) . ?
C5 C4 1.505(4) . ?
C5 C6 1.530(4) . ?
C3 C4 1.516(4) . ?
C30 C29 1.546(4) . ?
C23 C22 1.532(4) . ?
C28 C27 1.403(3) . ?
C28 C29 1.528(3) . ?
C16 C18 1.537(4) . ?
C36 C35 1.479(4) . ?
C34 C35 1.503(4) . ?
C25 C22 1.522(4) . ?
C1 C6 1.518(4) . ?
C31 C29 1.530(4) . ?
C27 C26 1.418(3) . ?
C9 C11 1.524(2) . ?
C9 C12 1.524(2) . ?
C9 C10 1.523(2) . ?
C9 C10A 1.524(3) . ?
C9 C11A 1.524(3) . ?
C9 C12A 1.523(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 O2 84.16(6) . . ?
O1 Ce1 C20 114.38(6) . . ?
O1 Ce1 C15 105.47(6) . . ?
O1 Ce1 C14 131.33(7) . . ?
O1 Ce1 C21 91.29(6) . . ?
O1 Ce1 C8 94.02(7) . . ?
O1 Ce1 C7 85.07(7) . . ?
O1 Ce1 C28 138.35(6) . . ?
O1 Ce1 C13 122.71(7) . . ?
O1 Ce1 C27 125.40(7) . . ?
O1 Ce1 C26 96.90(7) . . ?
O2 Ce1 C20 80.55(6) . . ?
O2 Ce1 C15 90.82(7) . . ?
O2 Ce1 C14 103.65(7) . . ?
O2 Ce1 C21 94.01(6) . . ?
O2 Ce1 C8 136.17(6) . . ?
O2 Ce1 C7 108.23(6) . . ?
O2 Ce1 C28 98.03(6) . . ?
O2 Ce1 C13 132.58(7) . . ?
O2 Ce1 C27 125.14(6) . . ?
O2 Ce1 C26 122.70(7) . . ?
C20 Ce1 C15 137.90(7) . . ?
C20 Ce1 C28 28.14(6) . . ?
C15 Ce1 C28 116.04(7) . . ?
C14 Ce1 C20 114.29(7) . . ?
C14 Ce1 C15 28.49(7) . . ?
C14 Ce1 C21 134.69(7) . . ?
C14 Ce1 C8 47.57(7) . . ?
C14 Ce1 C7 46.57(7) . . ?
C14 Ce1 C28 88.83(7) . . ?
C21 Ce1 C20 28.37(7) . . ?
C21 Ce1 C15 162.96(7) . . ?
C21 Ce1 C7 156.92(7) . . ?
C21 Ce1 C28 47.09(6) . . ?
C8 Ce1 C20 137.23(7) . . ?
C8 Ce1 C15 47.40(7) . . ?
C8 Ce1 C21 129.82(7) . . ?
C8 Ce1 C7 28.51(7) . . ?
C8 Ce1 C28 111.08(7) . . ?
C7 Ce1 C20 159.78(7) . . ?
C7 Ce1 C15 28.23(7) . . ?
C7 Ce1 C28 131.83(7) . . ?
C13 Ce1 C20 113.97(7) . . ?
C13 Ce1 C15 47.23(7) . . ?
C13 Ce1 C14 28.95(7) . . ?
C13 Ce1 C21 120.50(7) . . ?
C13 Ce1 C8 28.75(7) . . ?
C13 Ce1 C7 46.64(7) . . ?
C13 Ce1 C28 85.92(7) . . ?
C13 Ce1 C27 73.54(7) . . ?
C27 Ce1 C20 46.47(7) . . ?
C27 Ce1 C15 117.24(7) . . ?
C27 Ce1 C14 89.37(7) . . ?
C27 Ce1 C21 47.55(7) . . ?
C27 Ce1 C8 91.25(7) . . ?
C27 Ce1 C7 118.30(7) . . ?
C27 Ce1 C28 28.15(7) . . ?
C26 Ce1 C20 46.87(7) . . ?
C26 Ce1 C15 141.57(7) . . ?
C26 Ce1 C14 116.38(7) . . ?
C26 Ce1 C21 28.89(7) . . ?
C26 Ce1 C8 101.04(7) . . ?
C26 Ce1 C7 129.01(7) . . ?
C26 Ce1 C28 47.26(7) . . ?
C26 Ce1 C13 94.37(7) . . ?
C26 Ce1 C27 29.27(7) . . ?
C1 O1 Ce1 165.06(15) . . ?
C33 O2 Ce1 129.78(16) . . ?
C33 O2 C36 106.2(2) . . ?
C36 O2 Ce1 122.57(15) . . ?
O2 C33 C34 108.0(2) . . ?
C21 C20 Ce1 74.20(12) . . ?
C21 C20 C28 109.7(2) . . ?
C28 C20 Ce1 77.22(13) . . ?
C14 C15 Ce1 73.05(13) . . ?
C14 C15 C16 126.9(2) . . ?
C7 C15 Ce1 75.17(13) . . ?
C7 C15 C14 106.4(2) . . ?
C7 C15 C16 125.9(2) . . ?
C16 C15 Ce1 125.27(16) . . ?
C3 C2 C1 113.8(2) . . ?
C15 C14 Ce1 78.45(14) . . ?
C13 C14 Ce1 74.53(13) . . ?
C13 C14 C15 108.3(2) . . ?
C20 C21 Ce1 77.42(12) . . ?
C20 C21 C22 126.0(2) . . ?
C26 C21 Ce1 72.68(12) . . ?
C26 C21 C20 106.7(2) . . ?
C26 C21 C22 126.8(2) . . ?
C22 C21 Ce1 121.80(14) . . ?
C7 C8 Ce1 77.09(13) . . ?
C7 C8 C9 126.5(2) . . ?
C13 C8 Ce1 73.98(13) . . ?
C13 C8 C7 106.3(2) . . ?
C13 C8 C9 126.8(2) . . ?
C9 C8 Ce1 120.53(14) . . ?
C4 C5 C6 111.6(3) . . ?
C2 C3 C4 112.5(2) . . ?
C15 C7 Ce1 76.61(13) . . ?
C15 C7 C8 110.0(2) . . ?
C8 C7 Ce1 74.40(13) . . ?
C20 C28 Ce1 74.64(12) . . ?
C20 C28 C29 125.7(2) . . ?
C27 C28 Ce1 71.99(12) . . ?
C27 C28 C20 106.5(2) . . ?
C27 C28 C29 127.1(2) . . ?
C29 C28 Ce1 126.13(15) . . ?
C17 C16 C18 108.4(2) . . ?
C15 C16 C17 107.7(2) . . ?
C15 C16 C18 111.0(2) . . ?
C19 C16 C17 108.8(3) . . ?
C19 C16 C15 111.5(2) . . ?
C19 C16 C18 109.3(3) . . ?
C5 C4 C3 111.1(2) . . ?
C14 C13 Ce1 76.52(14) . . ?
C8 C13 Ce1 77.27(14) . . ?
C8 C13 C14 109.0(2) . . ?
O2 C36 C35 106.0(2) . . ?
C33 C34 C35 106.7(3) . . ?
O1 C1 C2 110.9(2) . . ?
O1 C1 C6 112.6(2) . . ?
C2 C1 C6 109.7(2) . . ?
C1 C6 C5 112.0(2) . . ?
C28 C27 Ce1 79.86(13) . . ?
C28 C27 C26 108.7(2) . . ?
C26 C27 Ce1 73.51(12) . . ?
C36 C35 C34 103.8(2) . . ?
C21 C26 Ce1 78.44(13) . . ?
C21 C26 C27 108.4(2) . . ?
C27 C26 Ce1 77.22(13) . . ?
C32 C29 C30 108.1(2) . . ?
C28 C29 C32 111.9(2) . . ?
C28 C29 C30 107.9(2) . . ?
C28 C29 C31 111.0(2) . . ?
C31 C29 C32 109.3(2) . . ?
C31 C29 C30 108.7(2) . . ?
C21 C22 C24 108.1(2) . . ?
C21 C22 C23 110.0(2) . . ?
C23 C22 C24 109.4(2) . . ?
C25 C22 C24 108.5(2) . . ?
C25 C22 C21 111.5(2) . . ?
C25 C22 C23 109.1(2) . . ?
C11 C9 C8 111.3(3) . . ?
C12 C9 C8 107.7(3) . . ?
C12 C9 C11 106.7(3) . . ?
C10 C9 C8 111.8(3) . . ?
C10 C9 C11 111.3(4) . . ?
C10 C9 C12 107.8(4) . . ?
C10A C9 C8 110.3(6) . . ?
C11A C9 C8 111.2(5) . . ?
C11A C9 C10A 98.7(9) . . ?
C12A C9 C8 111.1(6) . . ?
C12A C9 C10A 103.9(9) . . ?
C12A C9 C11A 120.3(8) . . ?


_olex2_date_sample_data_collection 2022-05-12
_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 1.185
_oxdiff_exptl_absorpt_empirical_full_min 0.825
####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 2161843'
loop_
_audit_author_name
_audit_author_address
'Wenshan ren  wenshan'
;southwest university
China
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-05-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H61 La O2'
_chemical_formula_sum            'C36 H61 La O2'
_chemical_formula_weight         664.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 La1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.37190(18)
_cell_length_b                   17.5341(3)
_cell_length_c                   18.3300(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.0666(19)
_cell_angle_gamma                90
_cell_volume                     3493.98(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18344
_cell_measurement_temperature    179.99(11)
_cell_measurement_theta_max      28.9340
_cell_measurement_theta_min      3.9080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36244
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.388
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  89.00   1.00   20.52    --   16.35-178.00  30.00   55
  2  ω    -20.00  55.00   1.00   20.52    --   16.35 -99.00-120.00   75
  3  ω     34.00  89.00   1.00   20.52    --   16.35-178.00 120.00   55
  4  ω      0.00  84.00   1.00   20.52    --   16.35  57.00-180.00   84
  5  ω    -51.00  33.00   1.00   20.52    --   16.35 -57.00-120.00   84
  6  ω    -10.00  84.00   1.00   20.52    --   16.35  77.00  90.00   94
  7  ω     -3.00  65.00   1.00   20.52    --   16.35  38.00   0.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0041031000
_diffrn_orient_matrix_UB_12      -0.0374281000
_diffrn_orient_matrix_UB_13      0.0137207000
_diffrn_orient_matrix_UB_21      -0.0634646000
_diffrn_orient_matrix_UB_22      0.0056943000
_diffrn_orient_matrix_UB_23      -0.0044021000
_diffrn_orient_matrix_UB_31      -0.0145776000
_diffrn_orient_matrix_UB_32      -0.0142345000
_diffrn_orient_matrix_UB_33      -0.0378303000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6474
_reflns_number_total             7122
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         7122
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.164
_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)+(0.0272P)²+6.0586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0861
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C16-C19 \\sim C16-C19A
 with sigma of 0.001
 C16-C18 \\sim C16-C18A
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C16 \\sim C19 \\sim C19A \\sim C18 \\sim C18A: within 1.7A with sigma of 0.001
and sigma for terminal atoms of 0.002
4. Others
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(2)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C36(H36A,H36B), C34(H34A,H34B), C35(H35A,H35B),
 C33(H33A,H33B), C3(H3A,H3B), C2(H2A,H2B), C5(H5A,H5B)
5.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C27(H27), C13(H13), C14(H14), C7(H7), C26(H26)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C32(H32A,H32B,H32C), C24(H24A,H24B,H24C), C31(H31A,H31B,
 H31C), C10(H10A,H10B,H10C), C25(H25A,H25B,H25C), C30(H30A,H30B,H30C), C11(H11A,
 H11B,H11C), C23(H23A,H23B,H23C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C19A(H19D,H19E,H19F), C18A(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.12868(2) 0.65229(2) 0.29977(2) 0.02627(7) Uani 1 1 d . . . . .
O1 O 0.2404(2) 0.58850(14) 0.24341(13) 0.0343(5) Uani 1 1 d . . . . .
O2 O 0.1843(2) 0.76958(15) 0.22885(17) 0.0492(7) Uani 1 1 d . . . . .
C20 C -0.1164(3) 0.6906(2) 0.20089(19) 0.0291(7) Uani 1 1 d . . . . .
H20 H -0.120560 0.734390 0.171568 0.035 Uiso 1 1 calc R . . . .
C4 C 0.5511(4) 0.5320(3) 0.1707(3) 0.0581(12) Uani 1 1 d . . . . .
H4A H 0.615627 0.499888 0.162564 0.070 Uiso 1 1 calc R . . . .
H4B H 0.561689 0.582929 0.152998 0.070 Uiso 1 1 calc R . . . .
C17 C 0.3096(7) 0.4688(3) 0.5281(3) 0.102(2) Uani 1 1 d . . . . .
H17A H 0.389960 0.491306 0.539434 0.153 Uiso 1 1 calc GR . . . .
H17B H 0.317123 0.414300 0.530889 0.153 Uiso 1 1 calc GR . . . .
H17C H 0.269696 0.486273 0.564482 0.153 Uiso 1 1 calc GR . . . .
C32 C -0.1046(4) 0.8255(2) 0.3185(3) 0.0522(11) Uani 1 1 d . . . . .
H32A H -0.021058 0.814442 0.346918 0.078 Uiso 1 1 calc GR . . . .
H32B H -0.136377 0.864634 0.344132 0.078 Uiso 1 1 calc GR . . . .
H32C H -0.107482 0.842688 0.268276 0.078 Uiso 1 1 calc GR . . . .
C21 C -0.0919(3) 0.61667(19) 0.17903(18) 0.0280(7) Uani 1 1 d . . . . .
C27 C -0.1146(3) 0.61248(19) 0.29939(18) 0.0286(7) Uani 1 1 d . . . . .
H27 H -0.117937 0.594217 0.346371 0.034 Uiso 1 1 calc R . . . .
C28 C -0.1337(3) 0.68821(19) 0.27428(18) 0.0281(7) Uani 1 1 d . . . . .
C6 C 0.4591(3) 0.5756(3) 0.2709(2) 0.0477(10) Uani 1 1 d . . . . .
H6A H 0.464263 0.629211 0.259185 0.057 Uiso 1 1 calc R . . . .
H6B H 0.467859 0.571450 0.324996 0.057 Uiso 1 1 calc R . . . .
C8 C 0.2979(3) 0.7029(2) 0.44430(19) 0.0320(7) Uani 1 1 d . . . . .
C1 C 0.3337(3) 0.5459(2) 0.2264(2) 0.0379(8) Uani 1 1 d . . . . .
H1 H 0.327100 0.493164 0.242492 0.045 Uiso 1 1 calc R . . . .
C13 C 0.1789(3) 0.7033(2) 0.4538(2) 0.0364(8) Uani 1 1 d . . . . .
H13 H 0.134284 0.746399 0.458909 0.044 Uiso 1 1 calc R . . . .
C14 C 0.1396(3) 0.6271(2) 0.45435(19) 0.0378(8) Uani 1 1 d . . . . .
H14 H 0.064671 0.611568 0.460165 0.045 Uiso 1 1 calc R . . . .
C7 C 0.3293(3) 0.6260(2) 0.43846(19) 0.0325(7) Uani 1 1 d . . . . .
H7 H 0.402745 0.608843 0.431586 0.039 Uiso 1 1 calc R . . . .
C36 C 0.2692(4) 0.7632(2) 0.1814(3) 0.0552(11) Uani 1 1 d . . . . .
H36A H 0.339741 0.731948 0.206728 0.066 Uiso 1 1 calc R . . . .
H36B H 0.227622 0.740378 0.132361 0.066 Uiso 1 1 calc R . . . .
C26 C -0.0893(3) 0.56850(19) 0.24086(18) 0.0274(7) Uani 1 1 d . . . . .
H26 H -0.073617 0.516365 0.242982 0.033 Uiso 1 1 calc R . . . .
C24 C 0.0012(3) 0.6431(2) 0.0729(2) 0.0377(8) Uani 1 1 d . . . . .
H24A H -0.023242 0.695486 0.073009 0.057 Uiso 1 1 calc GR . . . .
H24B H -0.000656 0.628484 0.022101 0.057 Uiso 1 1 calc GR . . . .
H24C H 0.083110 0.636939 0.106498 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.2318(3) 0.5786(2) 0.44466(19) 0.0341(8) Uani 1 1 d . . . . .
C9 C 0.3851(3) 0.7706(2) 0.4533(2) 0.0412(9) Uani 1 1 d . . . . .
C34 C 0.1970(5) 0.8890(3) 0.1724(3) 0.0672(14) Uani 1 1 d . . . . .
H34A H 0.222480 0.936318 0.199948 0.081 Uiso 1 1 calc R . . . .
H34B H 0.147780 0.901082 0.120814 0.081 Uiso 1 1 calc R . . . .
C31 C -0.3148(4) 0.7717(3) 0.2633(3) 0.0529(11) Uani 1 1 d . . . . .
H31A H -0.348460 0.811243 0.287381 0.079 Uiso 1 1 calc GR . . . .
H31B H -0.364700 0.726751 0.258168 0.079 Uiso 1 1 calc GR . . . .
H31C H -0.313500 0.788553 0.213662 0.079 Uiso 1 1 calc GR . . . .
C10 C 0.4699(4) 0.7710(3) 0.5361(3) 0.0594(12) Uani 1 1 d . . . . .
H10A H 0.421260 0.776822 0.570561 0.089 Uiso 1 1 calc GR . . . .
H10B H 0.526947 0.812644 0.542778 0.089 Uiso 1 1 calc GR . . . .
H10C H 0.514465 0.723791 0.546477 0.089 Uiso 1 1 calc GR . . . .
C25 C -0.2162(4) 0.6011(3) 0.0444(2) 0.0569(12) Uani 1 1 d . . . . .
H25A H -0.271739 0.567815 0.059723 0.085 Uiso 1 1 calc GR . . . .
H25B H -0.214619 0.587659 -0.006077 0.085 Uiso 1 1 calc GR . . . .
H25C H -0.243407 0.652884 0.044629 0.085 Uiso 1 1 calc GR . . . .
C22 C -0.0870(3) 0.5929(2) 0.10005(19) 0.0344(8) Uani 1 1 d . . . . .
C30 C -0.1860(4) 0.7307(3) 0.3925(2) 0.0506(10) Uani 1 1 d . . . . .
H30A H -0.104113 0.719345 0.423791 0.076 Uiso 1 1 calc GR . . . .
H30B H -0.237036 0.686444 0.389137 0.076 Uiso 1 1 calc GR . . . .
H30C H -0.218905 0.772012 0.414780 0.076 Uiso 1 1 calc GR . . . .
C11 C 0.3152(5) 0.8457(2) 0.4385(3) 0.0679(14) Uani 1 1 d . . . . .
H11A H 0.262665 0.846626 0.386886 0.102 Uiso 1 1 calc GR . . . .
H11B H 0.372575 0.887202 0.446381 0.102 Uiso 1 1 calc GR . . . .
H11C H 0.266286 0.850525 0.472961 0.102 Uiso 1 1 calc GR . . . .
C35 C 0.3081(5) 0.8419(3) 0.1713(3) 0.0618(13) Uani 1 1 d . . . . .
H35A H 0.326486 0.847473 0.123087 0.074 Uiso 1 1 calc R . . . .
H35B H 0.379894 0.856365 0.212545 0.074 Uiso 1 1 calc R . . . .
C16 C 0.2353(4) 0.4915(2) 0.4498(3) 0.0537(9) Uani 1 1 d D U . . .
C33 C 0.1265(5) 0.8425(3) 0.2107(3) 0.0653(14) Uani 1 1 d . . . . .
H33A H 0.122718 0.867676 0.257070 0.078 Uiso 1 1 calc R . . . .
H33B H 0.043176 0.836017 0.177688 0.078 Uiso 1 1 calc R . . . .
C29 C -0.1826(3) 0.7535(2) 0.3124(2) 0.0372(8) Uani 1 1 d . . . . .
C23 C -0.0451(4) 0.5098(2) 0.1017(2) 0.0520(11) Uani 1 1 d . . . . .
H23A H 0.034676 0.504355 0.138023 0.078 Uiso 1 1 calc GR . . . .
H23B H -0.041064 0.495373 0.051963 0.078 Uiso 1 1 calc GR . . . .
H23C H -0.102768 0.477495 0.116112 0.078 Uiso 1 1 calc GR . . . .
C3 C 0.4270(4) 0.5010(3) 0.1252(3) 0.0589(12) Uani 1 1 d . . . . .
H3A H 0.421465 0.447599 0.137439 0.071 Uiso 1 1 calc R . . . .
H3B H 0.418943 0.504801 0.071144 0.071 Uiso 1 1 calc R . . . .
C2 C 0.3221(4) 0.5449(3) 0.1424(2) 0.0507(10) Uani 1 1 d . . . . .
H2A H 0.321819 0.596951 0.124351 0.061 Uiso 1 1 calc R . . . .
H2B H 0.244391 0.521639 0.114903 0.061 Uiso 1 1 calc R . . . .
C5 C 0.5625(4) 0.5345(3) 0.2544(3) 0.0593(12) Uani 1 1 d . . . . .
H5A H 0.565555 0.482800 0.273619 0.071 Uiso 1 1 calc R . . . .
H5B H 0.639135 0.559446 0.281223 0.071 Uiso 1 1 calc R . . . .
C12 C 0.4650(4) 0.7634(3) 0.3994(3) 0.0625(13) Uani 1 1 d . . . . .
H12A H 0.513068 0.717624 0.411040 0.094 Uiso 1 1 calc GR . . . .
H12B H 0.518774 0.806723 0.405846 0.094 Uiso 1 1 calc GR . . . .
H12C H 0.413174 0.761485 0.347639 0.094 Uiso 1 1 calc GR . . . .
C18 C 0.2629(10) 0.4549(5) 0.3821(5) 0.0570(11) Uani 0.516(9) 1 d D U P A 1
H18A H 0.341015 0.472667 0.378733 0.085 Uiso 0.516(9) 1 calc GR . P A 1
H18B H 0.199807 0.468177 0.336216 0.085 Uiso 0.516(9) 1 calc GR . P A 1
H18C H 0.265506 0.400460 0.388182 0.085 Uiso 0.516(9) 1 calc GR . P A 1
C19 C 0.1081(6) 0.4617(4) 0.4514(5) 0.0591(11) Uani 0.641(7) 1 d D U P A 1
H19A H 0.107521 0.407016 0.449390 0.089 Uiso 0.641(7) 1 calc GR . P A 1
H19B H 0.045570 0.481468 0.408238 0.089 Uiso 0.641(7) 1 calc GR . P A 1
H19C H 0.092332 0.478190 0.497595 0.089 Uiso 0.641(7) 1 calc GR . P A 1
C19A C 0.1240(10) 0.4544(6) 0.3909(6) 0.0581(11) Uani 0.359(7) 1 d D U P A 2
H19D H 0.118394 0.401718 0.403823 0.087 Uiso 0.359(7) 1 calc GR . P A 2
H19E H 0.134461 0.457951 0.340945 0.087 Uiso 0.359(7) 1 calc GR . P A 2
H19F H 0.049964 0.480417 0.391449 0.087 Uiso 0.359(7) 1 calc GR . P A 2
C18A C 0.3285(9) 0.4591(5) 0.4141(6) 0.0570(12) Uani 0.484(9) 1 d D U P A 2
H18D H 0.410028 0.469102 0.446652 0.086 Uiso 0.484(9) 1 calc GR . P A 2
H18E H 0.318225 0.482536 0.365246 0.086 Uiso 0.484(9) 1 calc GR . P A 2
H18F H 0.316587 0.405030 0.407572 0.086 Uiso 0.484(9) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O1 2.169(2) . ?
La1 O2 2.608(3) . ?
La1 C20 2.922(3) . ?
La1 C21 2.885(3) . ?
La1 C27 2.851(3) . ?
La1 C28 2.949(3) . ?
La1 C8 2.919(3) . ?
La1 C13 2.856(3) . ?
La1 C14 2.834(3) . ?
La1 C7 2.912(3) . ?
La1 C26 2.811(3) . ?
La1 C15 2.875(3) . ?
O1 C1 1.405(4) . ?
O2 C36 1.481(5) . ?
O2 C33 1.431(5) . ?
C20 C21 1.409(5) . ?
C20 C28 1.416(4) . ?
C4 C3 1.514(6) . ?
C4 C5 1.502(6) . ?
C17 C16 1.491(7) . ?
C32 C29 1.528(5) . ?
C21 C26 1.407(4) . ?
C21 C22 1.523(4) . ?
C27 C28 1.401(5) . ?
C27 C26 1.418(4) . ?
C28 C29 1.527(5) . ?
C6 C1 1.513(5) . ?
C6 C5 1.483(5) . ?
C8 C13 1.415(5) . ?
C8 C7 1.408(5) . ?
C8 C9 1.525(5) . ?
C1 C2 1.507(5) . ?
C13 C14 1.409(5) . ?
C14 C15 1.401(5) . ?
C7 C15 1.416(5) . ?
C36 C35 1.478(6) . ?
C24 C22 1.524(5) . ?
C15 C16 1.530(5) . ?
C9 C10 1.540(6) . ?
C9 C11 1.519(6) . ?
C9 C12 1.531(5) . ?
C34 C35 1.516(6) . ?
C34 C33 1.460(6) . ?
C31 C29 1.542(5) . ?
C25 C22 1.530(5) . ?
C22 C23 1.531(5) . ?
C30 C29 1.534(5) . ?
C16 C18 1.511(7) . ?
C16 C19 1.546(7) . ?
C16 C19A 1.545(7) . ?
C16 C18A 1.512(7) . ?
C3 C2 1.527(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 La1 O2 84.69(9) . . ?
O1 La1 C20 114.11(9) . . ?
O1 La1 C21 91.25(9) . . ?
O1 La1 C27 125.18(9) . . ?
O1 La1 C28 137.86(9) . . ?
O1 La1 C8 105.47(9) . . ?
O1 La1 C13 131.12(10) . . ?
O1 La1 C14 122.42(10) . . ?
O1 La1 C7 85.16(9) . . ?
O1 La1 C26 96.97(9) . . ?
O1 La1 C15 94.09(10) . . ?
O2 La1 C20 80.57(9) . . ?
O2 La1 C21 94.12(9) . . ?
O2 La1 C27 124.68(9) . . ?
O2 La1 C28 97.75(9) . . ?
O2 La1 C8 91.19(10) . . ?
O2 La1 C13 103.81(10) . . ?
O2 La1 C14 132.48(10) . . ?
O2 La1 C7 108.52(9) . . ?
O2 La1 C26 122.44(9) . . ?
O2 La1 C15 136.19(9) . . ?
C20 La1 C28 27.91(9) . . ?
C21 La1 C20 28.08(9) . . ?
C21 La1 C28 46.63(9) . . ?
C21 La1 C8 162.86(9) . . ?
C21 La1 C7 156.59(10) . . ?
C27 La1 C20 46.11(9) . . ?
C27 La1 C21 47.20(9) . . ?
C27 La1 C28 27.89(9) . . ?
C27 La1 C8 117.23(9) . . ?
C27 La1 C13 89.51(9) . . ?
C27 La1 C7 118.33(9) . . ?
C27 La1 C15 91.41(9) . . ?
C8 La1 C20 138.42(10) . . ?
C8 La1 C28 116.48(9) . . ?
C13 La1 C20 114.77(10) . . ?
C13 La1 C21 134.67(9) . . ?
C13 La1 C28 89.38(9) . . ?
C13 La1 C8 28.34(9) . . ?
C13 La1 C7 46.22(10) . . ?
C13 La1 C15 47.02(11) . . ?
C14 La1 C20 114.20(10) . . ?
C14 La1 C21 120.43(9) . . ?
C14 La1 C27 73.87(10) . . ?
C14 La1 C28 86.39(10) . . ?
C14 La1 C8 46.85(10) . . ?
C14 La1 C13 28.68(11) . . ?
C14 La1 C7 46.31(10) . . ?
C14 La1 C15 28.39(11) . . ?
C7 La1 C20 159.79(9) . . ?
C7 La1 C28 132.01(9) . . ?
C7 La1 C8 27.94(10) . . ?
C26 La1 C20 46.28(9) . . ?
C26 La1 C21 28.57(9) . . ?
C26 La1 C27 28.99(9) . . ?
C26 La1 C28 46.65(9) . . ?
C26 La1 C8 141.27(9) . . ?
C26 La1 C13 116.20(9) . . ?
C26 La1 C14 94.45(9) . . ?
C26 La1 C7 129.01(9) . . ?
C26 La1 C15 101.23(9) . . ?
C15 La1 C20 137.09(9) . . ?
C15 La1 C21 129.68(9) . . ?
C15 La1 C28 111.20(10) . . ?
C15 La1 C8 46.89(10) . . ?
C15 La1 C7 28.32(9) . . ?
C1 O1 La1 165.0(2) . . ?
C36 O2 La1 121.9(2) . . ?
C33 O2 La1 131.1(2) . . ?
C33 O2 C36 105.4(3) . . ?
C21 C20 La1 74.48(18) . . ?
C21 C20 C28 109.7(3) . . ?
C28 C20 La1 77.11(18) . . ?
C5 C4 C3 111.1(4) . . ?
C20 C21 La1 77.44(18) . . ?
C20 C21 C22 126.0(3) . . ?
C26 C21 La1 72.79(18) . . ?
C26 C21 C20 106.4(3) . . ?
C26 C21 C22 127.1(3) . . ?
C22 C21 La1 121.5(2) . . ?
C28 C27 La1 79.95(18) . . ?
C28 C27 C26 108.3(3) . . ?
C26 C27 La1 73.91(17) . . ?
C20 C28 La1 74.98(17) . . ?
C20 C28 C29 125.6(3) . . ?
C27 C28 La1 72.16(17) . . ?
C27 C28 C20 106.8(3) . . ?
C27 C28 C29 127.0(3) . . ?
C29 C28 La1 125.1(2) . . ?
C5 C6 C1 113.7(3) . . ?
C13 C8 La1 73.36(19) . . ?
C13 C8 C9 126.7(3) . . ?
C7 C8 La1 75.75(19) . . ?
C7 C8 C13 106.7(3) . . ?
C7 C8 C9 125.7(3) . . ?
C9 C8 La1 124.8(2) . . ?
O1 C1 C6 110.6(3) . . ?
O1 C1 C2 112.8(3) . . ?
C2 C1 C6 109.9(3) . . ?
C8 C13 La1 78.3(2) . . ?
C14 C13 La1 74.8(2) . . ?
C14 C13 C8 108.2(3) . . ?
C13 C14 La1 76.5(2) . . ?
C15 C14 La1 77.4(2) . . ?
C15 C14 C13 108.9(3) . . ?
C8 C7 La1 76.31(19) . . ?
C8 C7 C15 109.5(3) . . ?
C15 C7 La1 74.42(19) . . ?
C35 C36 O2 105.9(3) . . ?
C21 C26 La1 78.64(18) . . ?
C21 C26 C27 108.8(3) . . ?
C27 C26 La1 77.10(18) . . ?
C14 C15 La1 74.2(2) . . ?
C14 C15 C7 106.7(3) . . ?
C14 C15 C16 127.2(3) . . ?
C7 C15 La1 77.26(19) . . ?
C7 C15 C16 125.7(3) . . ?
C16 C15 La1 120.1(2) . . ?
C8 C9 C10 108.0(3) . . ?
C8 C9 C12 110.8(3) . . ?
C11 C9 C8 111.4(3) . . ?
C11 C9 C10 108.4(4) . . ?
C11 C9 C12 109.5(4) . . ?
C12 C9 C10 108.5(4) . . ?
C33 C34 C35 106.2(4) . . ?
C21 C22 C24 111.3(3) . . ?
C21 C22 C25 108.2(3) . . ?
C21 C22 C23 109.9(3) . . ?
C24 C22 C25 108.9(3) . . ?
C24 C22 C23 109.0(3) . . ?
C23 C22 C25 109.6(3) . . ?
C36 C35 C34 103.0(4) . . ?
C17 C16 C15 108.8(4) . . ?
C17 C16 C18 118.8(6) . . ?
C17 C16 C19 99.2(5) . . ?
C17 C16 C19A 132.6(6) . . ?
C17 C16 C18A 92.6(6) . . ?
C15 C16 C19 109.3(4) . . ?
C15 C16 C19A 112.1(5) . . ?
C18 C16 C15 112.5(4) . . ?
C18 C16 C19 107.1(6) . . ?
C18A C16 C15 111.0(5) . . ?
C18A C16 C19A 94.2(7) . . ?
O2 C33 C34 109.4(4) . . ?
C32 C29 C31 108.4(3) . . ?
C32 C29 C30 108.8(3) . . ?
C28 C29 C32 111.8(3) . . ?
C28 C29 C31 108.2(3) . . ?
C28 C29 C30 111.0(3) . . ?
C30 C29 C31 108.6(3) . . ?
C4 C3 C2 111.3(4) . . ?
C1 C2 C3 112.2(3) . . ?
C6 C5 C4 112.8(4) . . ?


_olex2_date_sample_data_collection 2020-06-10
_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 1.224
_oxdiff_exptl_absorpt_empirical_full_min 0.776
####################################################################### 
# 
# 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_compound9
_database_code_depnum_ccdc_archive 'CCDC 2161846'
loop_
_audit_author_name
_audit_author_address
'Wenshan ren  wenshan'
;southwest university
China
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-05-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H92 La2 N2'
_chemical_formula_sum            'C64 H92 La2 N2'
_chemical_formula_weight         1167.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 Ce1 O1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2919(3)
_cell_length_b                   11.7807(2)
_cell_length_c                   14.5718(5)
_cell_angle_alpha                78.604(2)
_cell_angle_beta                 76.732(3)
_cell_angle_gamma                70.957(2)
_cell_volume                     1610.97(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    16254
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      27.8900
_cell_measurement_theta_min      3.6730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.2
_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  0.0457
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32522
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.459
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  86.00   1.00    4.97    --   16.35   0.00  90.00  139
  2  ω    -20.00  55.00   1.00    4.97    --   16.35 -99.00-150.00   75
  3  ω      0.00  84.00   1.00    4.97    --   16.35  57.00 -60.00   84
  4  ω    -84.00   0.00   1.00    4.97    --  -16.50 -57.00 -90.00   84
  5  ω    -84.00  10.00   1.00    4.97    --  -16.50 -77.00  60.00   94
  6  ω    -70.00 -23.00   1.00    4.97    --  -16.50 125.00 -13.00   47
  7  ω    -13.00  88.00   1.00    4.97    --   16.35  19.00-120.00  101
  8  ω     35.00  89.00   1.00    4.97    --   16.35 178.00-180.00   54
  9  ω    -51.00  33.00   1.00    4.97    --   16.35 -57.00 -90.00   84
 10  ω     35.00  89.00   1.00    4.97    --   16.35 178.00  30.00   54
 11  ω    -84.00   0.00   1.00    4.97    --  -16.50 -57.00 150.00   84
 12  ω    -20.00  28.00   1.00    4.97    --   16.35 -99.00  90.00   48
 13  ω    -20.00  55.00   1.00    4.97    --   16.35 -99.00 -30.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0644237000
_diffrn_orient_matrix_UB_12      0.0015139000
_diffrn_orient_matrix_UB_13      0.0311269000
_diffrn_orient_matrix_UB_21      -0.0349902000
_diffrn_orient_matrix_UB_22      0.0184141000
_diffrn_orient_matrix_UB_23      -0.0395136000
_diffrn_orient_matrix_UB_31      0.0107260000
_diffrn_orient_matrix_UB_32      -0.0615558000
_diffrn_orient_matrix_UB_33      -0.0040280000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6252
_reflns_number_total             6565
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.684
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6565
_refine_ls_number_restraints     242
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.177
_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)+(0.0480P)²+7.5730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1471
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23A-C25A
 2.174 with sigma of 0.001
 C9A-C10A \\sim C9-C12
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C16 \\sim C17 \\sim C19 \\sim C18: within 1.7A with sigma of 0.001 and sigma
for terminal atoms of 0.002
C14A \\sim C7 \\sim C15 \\sim C7A \\sim C8 \\sim C13 \\sim C14 \\sim C13A:
within 1.7A with sigma of 0.001 and sigma for terminal atoms of 0.002
C9A \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C10A \\sim C11A: within 1.7A
with sigma of 0.001 and sigma for terminal atoms of 0.002
C25A \\sim C25 \\sim C23 \\sim C23A \\sim C24: within 1.7A with sigma of 0.001
and sigma for terminal atoms of 0.002
C25A \\sim C25 \\sim C22 \\sim C23A \\sim C23 \\sim C24A \\sim C24: within 1.7A
with sigma of 0.001 and sigma for terminal atoms of 0.002
C29 \\sim C32 \\sim C31 \\sim C30: within 1.7A with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(C12A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
4. Others
 Sof(C7A)=Sof(H7A)=1-FVAR(1)
 Sof(C7)=Sof(H7)=FVAR(1)
 Sof(C13A)=Sof(H13A)=1-FVAR(2)
 Sof(C13)=Sof(H13)=FVAR(2)
 Sof(C14A)=Sof(H14A)=1-FVAR(3)
 Sof(C14)=Sof(H14)=FVAR(3)
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C9A)=Sof(C11A)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(4)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C9)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(4)
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(5)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(5)
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(6)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(6)
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(7)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(7)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C7A(H7A), C13A(H13A), C14A(H14A)
5.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C26(H26), C20(H20), C5(H5), C1(H1), C6(H6), C7(H7), C14(H14),
 C13(H13)
5.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C24(H24A,H24B,
 H24C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C10(H10A,H10B,H10C), C25(H25A,
 H25B,H25C), C23(H23A,H23B,H23C), C17(H17A,H17B,H17C), C12(H12A,H12B,H12C),
 C11(H11A,H11B,H11C), C10A(H10D,H10E,H10F), C11A(H11D,H11E,H11F), C12A(H12D,
 H12E,H12F), C23A(H23D,H23E,H23F), C25A(H25D,H25E,H25F), C24A(H24D,H24E,H24F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.44247(3) 0.41168(3) 0.24988(2) 0.03472(13) Uani 1 1 d . . . . .
N1 N 0.4403(5) 0.4262(5) 0.0796(4) 0.0432(12) Uani 1 1 d . . . . .
C27 C 0.2792(7) 0.2815(6) 0.3793(5) 0.0477(16) Uani 1 1 d . . . . .
H27 H 0.189627 0.329848 0.400436 0.057 Uiso 1 1 calc R . . . .
C4 C 0.6743(7) 0.3095(6) 0.1010(4) 0.0414(13) Uani 1 1 d . . . . .
H4 H 0.659481 0.235306 0.090615 0.050 Uiso 1 1 calc R . . . .
C21 C 0.5127(6) 0.1846(5) 0.3682(4) 0.0375(13) Uani 1 1 d . . . . .
C26 C 0.3974(7) 0.2625(6) 0.4201(4) 0.0478(15) Uani 1 1 d . . . . .
H26 H 0.398831 0.295741 0.472507 0.057 Uiso 1 1 calc R . . . .
C20 C 0.4656(7) 0.1565(5) 0.2937(5) 0.0421(14) Uani 1 1 d . . . . .
H20 H 0.520084 0.107994 0.247413 0.050 Uiso 1 1 calc R . . . .
C3 C 0.5847(6) 0.4053(6) 0.0512(4) 0.0389(13) Uani 1 1 d . . . . .
C16 C 0.6405(10) 0.6555(9) 0.2252(8) 0.0808(15) Uani 1 1 d . U . . .
C28 C 0.3174(7) 0.2171(6) 0.3029(5) 0.0446(15) Uani 1 1 d . . . . .
C8 C 0.2747(7) 0.6338(6) 0.3207(5) 0.0451(8) Uani 1 1 d . U . . .
C5 C 0.8216(7) 0.2903(6) 0.0798(5) 0.0473(15) Uani 1 1 d . . . . .
H5 H 0.880109 0.225703 0.113080 0.057 Uiso 1 1 calc R . . . .
C1 C 0.2123(7) 0.5378(6) 0.0407(5) 0.0477(16) Uani 1 1 d . . . . .
H1 H 0.173221 0.486351 0.087614 0.057 Uiso 1 1 calc R . . . .
C2 C 0.3564(6) 0.5176(6) 0.0239(4) 0.0416(14) Uani 1 1 d . . . . .
C15 C 0.5060(7) 0.6277(6) 0.2612(5) 0.0457(8) Uani 1 1 d . U . . .
C6 C 0.8760(7) 0.3663(6) 0.0112(5) 0.0487(16) Uani 1 1 d . . . . .
H6 H 0.971759 0.355156 -0.001625 0.058 Uiso 1 1 calc R . . . .
C29 C 0.2205(9) 0.1963(8) 0.2475(6) 0.0677(13) Uani 1 1 d . U . . .
C22 C 0.6598(8) 0.1386(7) 0.3905(6) 0.0596(13) Uani 1 1 d . U . . .
C32 C 0.2864(9) 0.1813(8) 0.1457(6) 0.0695(15) Uani 1 1 d . U . . .
H32A H 0.307085 0.254430 0.113641 0.104 Uiso 1 1 calc GR . . . .
H32B H 0.222948 0.164509 0.114757 0.104 Uiso 1 1 calc GR . . . .
H32C H 0.371132 0.115218 0.143493 0.104 Uiso 1 1 calc GR . . . .
C30 C 0.0821(9) 0.3006(8) 0.2519(6) 0.0694(15) Uani 1 1 d . U . . .
H30A H 0.038018 0.306707 0.317097 0.104 Uiso 1 1 calc GR . . . .
H30B H 0.021168 0.284548 0.218431 0.104 Uiso 1 1 calc GR . . . .
H30C H 0.101219 0.375446 0.222899 0.104 Uiso 1 1 calc GR . . . .
C31 C 0.1858(10) 0.0757(8) 0.2942(6) 0.0710(15) Uani 1 1 d . U . . .
H31A H 0.271108 0.011151 0.297976 0.106 Uiso 1 1 calc GR . . . .
H31B H 0.132538 0.056782 0.256397 0.106 Uiso 1 1 calc GR . . . .
H31C H 0.132509 0.085127 0.357087 0.106 Uiso 1 1 calc GR . . . .
C24 C 0.7261(9) 0.2402(8) 0.3672(7) 0.0596(16) Uani 0.869(12) 1 d . U P A 1
H24A H 0.719057 0.278116 0.303107 0.089 Uiso 0.869(12) 1 calc GR . P A 1
H24B H 0.822749 0.208093 0.373265 0.089 Uiso 0.869(12) 1 calc GR . P A 1
H24C H 0.678748 0.298866 0.410270 0.089 Uiso 0.869(12) 1 calc GR . P A 1
C18 C 0.6383(11) 0.7143(10) 0.1186(8) 0.0884(18) Uani 1 1 d . U . . .
H18A H 0.609952 0.665585 0.085929 0.133 Uiso 1 1 calc GR . . . .
H18B H 0.730062 0.718872 0.088274 0.133 Uiso 1 1 calc GR . . . .
H18C H 0.573627 0.794347 0.116389 0.133 Uiso 1 1 calc GR . . . .
C19 C 0.7645(10) 0.5473(9) 0.2241(8) 0.0857(17) Uani 1 1 d . U . . .
H19A H 0.765635 0.503779 0.287152 0.129 Uiso 1 1 calc GR . . . .
H19B H 0.847737 0.572137 0.202483 0.129 Uiso 1 1 calc GR . . . .
H19C H 0.760688 0.495742 0.181957 0.129 Uiso 1 1 calc GR . . . .
C10 C 0.0732(18) 0.7811(18) 0.4095(15) 0.075(2) Uani 0.619(11) 1 d . U P B 1
H10A H 0.140724 0.800398 0.434675 0.113 Uiso 0.619(11) 1 calc GR . P B 1
H10B H -0.009214 0.784393 0.457137 0.113 Uiso 0.619(11) 1 calc GR . P B 1
H10C H 0.049443 0.838650 0.354830 0.113 Uiso 0.619(11) 1 calc GR . P B 1
C25 C 0.7460(16) 0.0389(14) 0.3338(14) 0.0629(15) Uani 0.60(2) 1 d . U P A 1
H25A H 0.711742 -0.030234 0.355182 0.094 Uiso 0.60(2) 1 calc GR . P A 1
H25B H 0.841460 0.017251 0.341732 0.094 Uiso 0.60(2) 1 calc GR . P A 1
H25C H 0.740231 0.065503 0.267752 0.094 Uiso 0.60(2) 1 calc GR . P A 1
C23 C 0.6576(11) 0.0857(11) 0.4926(8) 0.0619(15) Uani 0.719(13) 1 d . U P A 1
H23A H 0.610267 0.148545 0.532132 0.093 Uiso 0.719(13) 1 calc GR . P A 1
H23B H 0.751715 0.049473 0.503809 0.093 Uiso 0.719(13) 1 calc GR . P A 1
H23C H 0.609555 0.025124 0.507486 0.093 Uiso 0.719(13) 1 calc GR . P A 1
C17 C 0.6436(10) 0.7523(9) 0.2767(8) 0.0823(17) Uani 1 1 d . U . . .
H17A H 0.575072 0.826624 0.259111 0.123 Uiso 1 1 calc GR . . . .
H17B H 0.734665 0.763934 0.259967 0.123 Uiso 1 1 calc GR . . . .
H17C H 0.623214 0.728458 0.344076 0.123 Uiso 1 1 calc GR . . . .
C9 C 0.1345(14) 0.6542(15) 0.3808(12) 0.074(2) Uani 0.619(11) 1 d D U P B 1
C12 C 0.0419(15) 0.6118(15) 0.3399(12) 0.075(2) Uani 0.619(11) 1 d D U P B 1
H12A H 0.086428 0.592372 0.277052 0.113 Uiso 0.619(11) 1 calc GR . P B 1
H12B H -0.044870 0.674555 0.336658 0.113 Uiso 0.619(11) 1 calc GR . P B 1
H12C H 0.024365 0.540946 0.379404 0.113 Uiso 0.619(11) 1 calc GR . P B 1
C11 C 0.1552(14) 0.5837(14) 0.4810(11) 0.074(2) Uani 0.619(11) 1 d . U P B 1
H11A H 0.163731 0.499992 0.481334 0.111 Uiso 0.619(11) 1 calc GR . P B 1
H11B H 0.076221 0.617552 0.527488 0.111 Uiso 0.619(11) 1 calc GR . P B 1
H11C H 0.238474 0.589943 0.496021 0.111 Uiso 0.619(11) 1 calc GR . P B 1
C7 C 0.3779(14) 0.6661(12) 0.2528(10) 0.0452(8) Uani 0.488(11) 1 d . U P B 1
H7 H 0.353245 0.718027 0.198424 0.054 Uiso 0.488(11) 1 calc R . P B 1
C14 C 0.4984(13) 0.5555(11) 0.3653(9) 0.0455(9) Uani 0.532(11) 1 d . U P B 1
H14 H 0.572502 0.517814 0.397794 0.055 Uiso 0.532(11) 1 calc R . P B 1
C13 C 0.3582(14) 0.5594(11) 0.3990(10) 0.0454(9) Uani 0.505(11) 1 d . U P B 1
H13 H 0.322158 0.523665 0.457920 0.054 Uiso 0.505(11) 1 calc R . P B 1
C7A C 0.4060(14) 0.6186(11) 0.3305(10) 0.0453(8) Uani 0.512(11) 1 d . U P B 2
H7A H 0.424740 0.607089 0.395172 0.054 Uiso 0.512(11) 1 calc R . P B 2
C13A C 0.2829(14) 0.6539(12) 0.2143(10) 0.0451(9) Uani 0.495(11) 1 d . U P B 2
H13A H 0.202390 0.682054 0.181764 0.054 Uiso 0.495(11) 1 calc R . P B 2
C14A C 0.4205(15) 0.6567(12) 0.1711(11) 0.0452(9) Uani 0.468(11) 1 d . U P B 2
H14A H 0.452051 0.686825 0.104818 0.054 Uiso 0.468(11) 1 calc R . P B 2
C10A C 0.023(2) 0.609(2) 0.384(2) 0.075(2) Uani 0.381(11) 1 d D U P B 2
H10D H 0.046949 0.535047 0.356441 0.112 Uiso 0.381(11) 1 calc GR . P B 2
H10E H -0.070189 0.656619 0.375390 0.112 Uiso 0.381(11) 1 calc GR . P B 2
H10F H 0.026651 0.589478 0.450399 0.112 Uiso 0.381(11) 1 calc GR . P B 2
C9A C 0.123(2) 0.678(2) 0.336(2) 0.074(2) Uani 0.381(11) 1 d D U P B 2
C11A C 0.069(2) 0.762(2) 0.2489(18) 0.075(2) Uani 0.381(11) 1 d . U P B 2
H11D H 0.066273 0.843594 0.252490 0.112 Uiso 0.381(11) 1 calc GR . P B 2
H11E H -0.023534 0.760461 0.248285 0.112 Uiso 0.381(11) 1 calc GR . P B 2
H11F H 0.130027 0.735854 0.191791 0.112 Uiso 0.381(11) 1 calc GR . P B 2
C12A C 0.093(4) 0.799(4) 0.378(3) 0.105(12) Uani 0.381(11) 1 d . U P B 2
H12D H 0.173799 0.796836 0.401125 0.158 Uiso 0.381(11) 1 calc GR . P B 2
H12E H 0.014391 0.806723 0.428540 0.158 Uiso 0.381(11) 1 calc GR . P B 2
H12F H 0.073804 0.866129 0.328444 0.158 Uiso 0.381(11) 1 calc GR . P B 2
C23A C 0.690(3) 0.004(3) 0.4443(14) 0.0620(15) Uani 0.281(13) 1 d D U P A 2
H23D H 0.622805 0.001458 0.501868 0.093 Uiso 0.281(13) 1 calc GR . P A 2
H23E H 0.782340 -0.022535 0.459517 0.093 Uiso 0.281(13) 1 calc GR . P A 2
H23F H 0.683828 -0.048832 0.404039 0.093 Uiso 0.281(13) 1 calc GR . P A 2
C25A C 0.771(2) 0.062(2) 0.2975(13) 0.065(2) Uani 0.40(2) 1 d D U P A 2
H25D H 0.763991 -0.018249 0.305578 0.097 Uiso 0.40(2) 1 calc GR . P A 2
H25E H 0.865924 0.058611 0.297757 0.097 Uiso 0.40(2) 1 calc GR . P A 2
H25F H 0.745588 0.105056 0.237947 0.097 Uiso 0.40(2) 1 calc GR . P A 2
C24A C 0.647(6) 0.188(6) 0.497(4) 0.062(2) Uani 0.131(12) 1 d . U P A 2
H24D H 0.613192 0.274398 0.490749 0.093 Uiso 0.131(12) 1 calc GR . P A 2
H24E H 0.738000 0.161314 0.515209 0.093 Uiso 0.131(12) 1 calc GR . P A 2
H24F H 0.584297 0.154093 0.545855 0.093 Uiso 0.131(12) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 N1 2.458(5) . ?
La1 C27 2.796(6) . ?
La1 C21 2.853(5) . ?
La1 C26 2.782(6) . ?
La1 C8 2.863(6) . ?
La1 C15 2.869(6) . ?
La1 C7 2.857(13) . ?
La1 C14 2.870(12) . ?
La1 C13 2.855(13) . ?
La1 C7A 2.792(12) . ?
La1 C13A 2.803(13) . ?
La1 C14A 2.843(14) . ?
N1 C3 1.399(8) . ?
N1 C2 1.390(8) . ?
C27 H27 0.9300 . ?
C27 C26 1.409(9) . ?
C27 C28 1.382(10) . ?
C4 H4 0.9800 . ?
C4 C3 1.398(8) . ?
C4 C5 1.427(9) . ?
C21 C26 1.405(9) . ?
C21 C20 1.418(8) . ?
C21 C22 1.521(9) . ?
C26 H26 0.9300 . ?
C20 H20 0.9300 . ?
C20 C28 1.445(9) . ?
C3 C2 1.432(8) 2_665 ?
C16 C15 1.481(10) . ?
C16 C18 1.574(15) . ?
C16 C19 1.481(14) . ?
C16 C17 1.496(12) . ?
C28 C29 1.521(9) . ?
C8 C9 1.477(15) . ?
C8 C7 1.373(15) . ?
C8 C13 1.540(15) . ?
C8 C7A 1.342(14) . ?
C8 C13A 1.509(15) . ?
C8 C9A 1.46(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.353(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.394(9) . ?
C1 C6 1.408(9) 2_665 ?
C15 C7 1.274(15) . ?
C15 C14 1.584(14) . ?
C15 C7A 1.281(14) . ?
C15 C14A 1.664(16) . ?
C6 H6 0.9300 . ?
C29 C32 1.502(12) . ?
C29 C30 1.546(13) . ?
C29 C31 1.565(10) . ?
C22 C24 1.510(11) . ?
C22 C25 1.489(19) . ?
C22 C23 1.493(13) . ?
C22 C23A 1.59(3) . ?
C22 C25A 1.75(2) . ?
C22 C24A 1.73(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C9 1.52(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C9 C12 1.484(14) . ?
C9 C11 1.55(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C7 H7 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.402(18) . ?
C13 H13 0.9300 . ?
C7A H7A 0.9800 . ?
C13A H13A 0.9800 . ?
C13A C14A 1.420(19) . ?
C14A H14A 0.9800 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C10A C9A 1.484(14) . ?
C9A C11A 1.54(4) . ?
C9A C12A 1.57(5) . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 La1 C27 117.99(19) . . ?
N1 La1 C21 122.26(18) . . ?
N1 La1 C26 140.3(2) . . ?
N1 La1 C8 110.46(19) . . ?
N1 La1 C15 102.98(19) . . ?
N1 La1 C7 95.9(3) . . ?
N1 La1 C14 135.0(3) . . ?
N1 La1 C13 140.7(3) . . ?
N1 La1 C7A 120.4(3) . . ?
N1 La1 C13A 79.8(3) . . ?
N1 La1 C14A 73.4(3) . . ?
C27 La1 C21 47.66(18) . . ?
C27 La1 C8 91.6(2) . . ?
C27 La1 C15 131.3(2) . . ?
C27 La1 C7 119.3(3) . . ?
C27 La1 C14 103.6(3) . . ?
C27 La1 C13 81.8(3) . . ?
C27 La1 C13A 109.6(3) . . ?
C27 La1 C14A 138.1(3) . . ?
C21 La1 C8 123.53(19) . . ?
C21 La1 C15 127.26(19) . . ?
C21 La1 C7 141.7(3) . . ?
C21 La1 C14 97.9(3) . . ?
C21 La1 C13 96.4(3) . . ?
C26 La1 C27 29.26(19) . . ?
C26 La1 C21 28.84(19) . . ?
C26 La1 C8 95.9(2) . . ?
C26 La1 C15 116.7(2) . . ?
C26 La1 C7 119.0(3) . . ?
C26 La1 C14 84.7(3) . . ?
C26 La1 C13 72.9(3) . . ?
C26 La1 C7A 96.7(3) . . ?
C26 La1 C13A 123.8(3) . . ?
C26 La1 C14A 143.0(3) . . ?
C8 La1 C15 47.79(19) . . ?
C8 La1 C14 48.9(3) . . ?
C15 La1 C14 32.1(3) . . ?
C7 La1 C8 27.8(3) . . ?
C7 La1 C15 25.7(3) . . ?
C7 La1 C14 45.8(4) . . ?
C13 La1 C8 31.3(3) . . ?
C13 La1 C15 49.5(3) . . ?
C13 La1 C7 46.4(4) . . ?
C13 La1 C14 28.3(4) . . ?
C7A La1 C27 105.6(3) . . ?
C7A La1 C21 117.0(3) . . ?
C7A La1 C8 27.4(3) . . ?
C7A La1 C15 26.1(3) . . ?
C7A La1 C13A 47.1(4) . . ?
C7A La1 C14A 47.2(4) . . ?
C13A La1 C21 152.6(3) . . ?
C13A La1 C8 30.9(3) . . ?
C13A La1 C15 51.2(3) . . ?
C13A La1 C14A 29.1(4) . . ?
C14A La1 C21 161.1(3) . . ?
C14A La1 C8 49.0(3) . . ?
C14A La1 C15 33.9(3) . . ?
C3 N1 La1 95.0(3) . . ?
C2 N1 La1 127.9(4) . . ?
C2 N1 C3 116.4(5) . . ?
La1 C27 H27 112.8 . . ?
C26 C27 La1 74.8(3) . . ?
C26 C27 H27 125.4 . . ?
C28 C27 La1 79.2(3) . . ?
C28 C27 H27 125.4 . . ?
C28 C27 C26 109.2(6) . . ?
La1 C4 H4 106.1 . . ?
C3 C4 La1 76.0(4) . . ?
C3 C4 H4 106.1 . . ?
C3 C4 C5 121.0(6) . . ?
C5 C4 La1 136.4(5) . . ?
C5 C4 H4 106.1 . . ?
C26 C21 La1 72.8(3) . . ?
C26 C21 C20 107.6(6) . . ?
C26 C21 C22 125.2(6) . . ?
C20 C21 La1 77.1(3) . . ?
C20 C21 C22 127.2(6) . . ?
C22 C21 La1 116.8(4) . . ?
La1 C26 H26 112.4 . . ?
C27 C26 La1 75.9(3) . . ?
C27 C26 H26 125.8 . . ?
C21 C26 La1 78.4(3) . . ?
C21 C26 C27 108.4(6) . . ?
C21 C26 H26 125.8 . . ?
La1 C20 H20 116.5 . . ?
C21 C20 La1 74.3(3) . . ?
C21 C20 H20 126.3 . . ?
C21 C20 C28 107.4(6) . . ?
C28 C20 La1 75.0(3) . . ?
C28 C20 H20 126.3 . . ?
N1 C3 La1 56.7(3) . . ?
N1 C3 C2 122.2(5) . 2_665 ?
C4 C3 La1 76.4(3) . . ?
C4 C3 N1 118.9(5) . . ?
C4 C3 C2 118.8(6) . 2_665 ?
C2 C3 La1 138.3(5) 2_665 . ?
C15 C16 C18 106.4(8) . . ?
C15 C16 C17 108.7(7) . . ?
C19 C16 C15 114.0(8) . . ?
C19 C16 C18 106.3(8) . . ?
C19 C16 C17 115.0(9) . . ?
C17 C16 C18 105.8(8) . . ?
C27 C28 La1 72.6(3) . . ?
C27 C28 C20 107.4(5) . . ?
C27 C28 C29 127.0(7) . . ?
C20 C28 La1 75.9(3) . . ?
C20 C28 C29 125.0(7) . . ?
C29 C28 La1 124.2(4) . . ?
C9 C8 La1 125.7(7) . . ?
C9 C8 C13 96.9(9) . . ?
C7 C8 La1 75.9(6) . . ?
C7 C8 C9 155.3(10) . . ?
C7 C8 C13 101.1(9) . . ?
C13 C8 La1 74.1(5) . . ?
C7A C8 La1 73.3(6) . . ?
C7A C8 C13A 103.3(9) . . ?
C7A C8 C9A 159.6(14) . . ?
C13A C8 La1 72.4(6) . . ?
C9A C8 La1 125.5(10) . . ?
C9A C8 C13A 91.2(13) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(6) . . ?
C6 C5 H5 120.1 . . ?
C2 C1 H1 119.0 . . ?
C2 C1 C6 121.9(6) . 2_665 ?
C6 C1 H1 119.0 2_665 . ?
N1 C2 C3 121.0(5) . 2_665 ?
N1 C2 C1 120.8(5) . . ?
C1 C2 C3 118.2(6) . 2_665 ?
C16 C15 La1 127.6(5) . . ?
C16 C15 C14 112.5(8) . . ?
C16 C15 C14A 108.7(8) . . ?
C7 C15 La1 76.6(6) . . ?
C7 C15 C16 141.9(9) . . ?
C7 C15 C14 101.9(9) . . ?
C14 C15 La1 74.0(5) . . ?
C7A C15 La1 73.6(6) . . ?
C7A C15 C16 149.0(9) . . ?
C7A C15 C14A 99.1(9) . . ?
C14A C15 La1 72.2(5) . . ?
C5 C6 C1 120.1(6) . 2_665 ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 2_665 . ?
C28 C29 C30 110.7(7) . . ?
C28 C29 C31 108.3(6) . . ?
C32 C29 C28 112.7(7) . . ?
C32 C29 C30 110.0(7) . . ?
C32 C29 C31 106.7(7) . . ?
C30 C29 C31 108.2(7) . . ?
C21 C22 C23A 110.8(11) . . ?
C21 C22 C25A 108.4(9) . . ?
C21 C22 C24A 106(2) . . ?
C24 C22 C21 110.1(6) . . ?
C25 C22 C21 109.7(8) . . ?
C25 C22 C24 109.5(9) . . ?
C25 C22 C23 106.4(9) . . ?
C23 C22 C21 110.6(7) . . ?
C23 C22 C24 110.4(8) . . ?
C23A C22 C25A 81.1(9) . . ?
C23A C22 C24A 88(2) . . ?
C24A C22 C25A 146(2) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C9 C10 113.5(11) . . ?
C8 C9 C12 111.0(12) . . ?
C8 C9 C11 106.8(11) . . ?
C10 C9 C11 97.7(13) . . ?
C12 C9 C10 115.7(14) . . ?
C12 C9 C11 111.1(14) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
La1 C7 H7 117.9 . . ?
C8 C7 La1 76.4(6) . . ?
C8 C7 H7 118.7 . . ?
C15 C7 La1 77.7(7) . . ?
C15 C7 C8 122.6(12) . . ?
C15 C7 H7 118.7 . . ?
La1 C14 H14 116.5 . . ?
C15 C14 La1 73.9(5) . . ?
C15 C14 H14 126.7 . . ?
C13 C14 La1 75.2(7) . . ?
C13 C14 C15 106.7(11) . . ?
C13 C14 H14 126.7 . . ?
La1 C13 H13 115.0 . . ?
C8 C13 La1 74.7(5) . . ?
C8 C13 H13 126.2 . . ?
C14 C13 La1 76.4(7) . . ?
C14 C13 C8 107.6(11) . . ?
C14 C13 H13 126.2 . . ?
La1 C7A H7A 117.6 . . ?
C8 C7A La1 79.2(6) . . ?
C8 C7A H7A 117.6 . . ?
C15 C7A La1 80.3(6) . . ?
C15 C7A C8 124.5(12) . . ?
C15 C7A H7A 117.6 . . ?
La1 C13A H13A 125.1 . . ?
C8 C13A La1 76.8(6) . . ?
C8 C13A H13A 125.1 . . ?
C14A C13A La1 77.0(8) . . ?
C14A C13A C8 107.9(11) . . ?
C14A C13A H13A 125.1 . . ?
La1 C14A H14A 126.9 . . ?
C15 C14A La1 73.9(5) . . ?
C15 C14A H14A 126.9 . . ?
C13A C14A La1 73.9(8) . . ?
C13A C14A C15 105.0(11) . . ?
C13A C14A H14A 126.9 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
C8 C9A C10A 127(2) . . ?
C8 C9A C11A 112.1(16) . . ?
C8 C9A C12A 102(2) . . ?
C10A C9A C11A 110(2) . . ?
C10A C9A C12A 113(2) . . ?
C11A C9A C12A 84(2) . . ?
C9A C11A H11D 109.5 . . ?
C9A C11A H11E 109.5 . . ?
C9A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C9A C12A H12D 109.5 . . ?
C9A C12A H12E 109.5 . . ?
C9A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C22 C23A H23D 109.5 . . ?
C22 C23A H23E 109.5 . . ?
C22 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22 C25A H25D 109.5 . . ?
C22 C25A H25E 109.5 . . ?
C22 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C22 C24A H24D 109.5 . . ?
C22 C24A H24E 109.5 . . ?
C22 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.739 0.000 0.000 208.3 49.1 ?


_olex2_date_sample_data_collection 2021-02-08
_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 1.297
_oxdiff_exptl_absorpt_empirical_full_min 0.766
####################################################################### 
# 
# 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_compound7
_database_code_depnum_ccdc_archive 'CCDC 2161845'
loop_
_audit_author_name
_audit_author_address
'Wenshan ren  wenshan'
;southwest university
China
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-05-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H84 Cl2 La2'
_chemical_formula_sum            'C52 H84 Cl2 La2'
_chemical_formula_weight         1057.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 Ce1 Cl1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   12.9548(3)
_cell_length_b                   16.8937(3)
_cell_length_c                   24.5878(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5381.16(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22311
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.2230
_cell_measurement_theta_min      3.7370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.695
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            62442
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.322
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  84.00   1.00   11.01    --   16.35  57.00  60.00   84
  2  ω    -10.00  84.00   1.00   11.01    --   16.35  77.00-150.00   94
  3  ω    -35.00  53.00   1.00   11.01    --  -16.50  38.00-150.00   88
  4  ω    -20.00   5.00   1.00   11.01    --   16.35 -99.00  60.00   25
  5  ω     12.00  54.00   1.00   11.01    --   16.35 -99.00 120.00   42
  6  ω    -30.00  47.00   1.00   11.01    --   16.35   0.00  30.00   77
  7  ω    -56.00   9.00   1.00   11.01    --  -16.50 -77.00 -60.00   65
  8  ω     34.00  81.00   1.00   11.01    --   16.35-178.00 120.00   47
  9  ω    -51.00  33.00   1.00   11.01    --   16.35 -57.00 -90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0481042000
_diffrn_orient_matrix_UB_12      0.0199584000
_diffrn_orient_matrix_UB_13      0.0016674000
_diffrn_orient_matrix_UB_21      -0.0259668000
_diffrn_orient_matrix_UB_22      0.0368869000
_diffrn_orient_matrix_UB_23      -0.0011898000
_diffrn_orient_matrix_UB_31      -0.0039007000
_diffrn_orient_matrix_UB_32      0.0003672000
_diffrn_orient_matrix_UB_33      0.0287776000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4625
_reflns_number_total             5501
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.276
_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)+(0.0063P)²+9.1855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0594
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C1(H1), C7(H7), C20(H20), C21(H21), C14(H14)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C4(H4A,H4B,H4C),
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C13(H13A,H13B,H13C), C19(H19A,H19B,
 H19C), C6(H6A,H6B,H6C), C25(H25A,H25B,H25C), C18(H18A,H18B,H18C), C17(H17A,
 H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.750000 0.250000 0.20099(2) 0.02004(6) Uani 1 2 d S T P . .
La2 La 0.750000 0.250000 0.38778(2) 0.02215(6) Uani 1 2 d S T P . .
Cl1 Cl 0.85169(6) 0.31899(5) 0.29443(3) 0.02790(16) Uani 1 1 d . . . . .
C8 C 0.6891(2) 0.36312(18) 0.12597(12) 0.0251(7) Uani 1 1 d . . . . .
H8 H 0.744519 0.384596 0.106991 0.030 Uiso 1 1 calc R . . . .
C1 C 0.5646(2) 0.34226(18) 0.18937(12) 0.0251(7) Uani 1 1 d . . . . .
H1 H 0.523467 0.347728 0.220131 0.030 Uiso 1 1 calc R . . . .
C7 C 0.6344(2) 0.29433(19) 0.11156(12) 0.0260(7) Uani 1 1 d . . . . .
H7 H 0.647727 0.262913 0.081309 0.031 Uiso 1 1 calc R . . . .
C22 C 0.7179(2) 0.40148(19) 0.43574(13) 0.0286(7) Uani 1 1 d . . . . .
C9 C 0.6454(2) 0.39415(18) 0.17430(12) 0.0243(7) Uani 1 1 d . . . . .
C20 C 0.6113(2) 0.3016(2) 0.46534(12) 0.0290(7) Uani 1 1 d . . . . .
H20 H 0.584745 0.260116 0.485909 0.035 Uiso 1 1 calc R . . . .
C5 C 0.4034(3) 0.2177(3) 0.19732(16) 0.0522(11) Uani 1 1 d . . . . .
H5A H 0.446028 0.205052 0.228049 0.078 Uiso 1 1 calc GR . . . .
H5B H 0.350356 0.178321 0.193598 0.078 Uiso 1 1 calc GR . . . .
H5C H 0.372222 0.268632 0.202660 0.078 Uiso 1 1 calc GR . . . .
C11 C 0.7834(3) 0.4924(2) 0.20162(17) 0.0434(9) Uani 1 1 d . . . . .
H11A H 0.816406 0.454193 0.224711 0.065 Uiso 1 1 calc GR . . . .
H11B H 0.794047 0.544520 0.216066 0.065 Uiso 1 1 calc GR . . . .
H11C H 0.812287 0.489304 0.165732 0.065 Uiso 1 1 calc GR . . . .
C21 C 0.7030(3) 0.3431(2) 0.47654(12) 0.0304(7) Uani 1 1 d . . . . .
H21 H 0.746749 0.333760 0.505840 0.036 Uiso 1 1 calc R . . . .
C10 C 0.6675(3) 0.47496(19) 0.19897(13) 0.0308(7) Uani 1 1 d . . . . .
C14 C 0.6334(2) 0.39326(19) 0.39952(12) 0.0271(7) Uani 1 1 d . . . . .
H14 H 0.623650 0.423201 0.368198 0.033 Uiso 1 1 calc R . . . .
C3 C 0.4695(2) 0.2192(2) 0.14574(14) 0.0308(7) Uani 1 1 d . . . . .
C12 C 0.6235(3) 0.4805(2) 0.25664(15) 0.0470(10) Uani 1 1 d . . . . .
H12A H 0.549771 0.475496 0.255314 0.071 Uiso 1 1 calc GR . . . .
H12B H 0.641587 0.530693 0.272241 0.071 Uiso 1 1 calc GR . . . .
H12C H 0.651731 0.438679 0.278535 0.071 Uiso 1 1 calc GR . . . .
C15 C 0.5661(2) 0.33313(19) 0.41781(12) 0.0275(7) Uani 1 1 d . . . . .
C16 C 0.4565(2) 0.3179(2) 0.39764(13) 0.0315(7) Uani 1 1 d . . . . .
C2 C 0.5560(2) 0.28055(19) 0.15042(12) 0.0252(7) Uani 1 1 d . . . . .
C4 C 0.4011(3) 0.2420(3) 0.09739(16) 0.0520(11) Uani 1 1 d . . . . .
H4A H 0.345292 0.204857 0.094294 0.078 Uiso 1 1 calc GR . . . .
H4B H 0.441341 0.241195 0.064618 0.078 Uiso 1 1 calc GR . . . .
H4C H 0.373733 0.294163 0.102981 0.078 Uiso 1 1 calc GR . . . .
C23 C 0.8004(3) 0.4654(2) 0.43575(14) 0.0356(8) Uani 1 1 d . . . . .
C24 C 0.9064(3) 0.4309(3) 0.44896(19) 0.0574(12) Uani 1 1 d . . . . .
H24A H 0.904743 0.407106 0.484401 0.086 Uiso 1 1 calc GR . . . .
H24B H 0.956991 0.472397 0.448417 0.086 Uiso 1 1 calc GR . . . .
H24C H 0.924001 0.391565 0.422367 0.086 Uiso 1 1 calc GR . . . .
C26 C 0.8067(3) 0.5080(2) 0.38094(16) 0.0492(10) Uani 1 1 d . . . . .
H26A H 0.823008 0.470480 0.352906 0.074 Uiso 1 1 calc GR . . . .
H26B H 0.859569 0.547772 0.382466 0.074 Uiso 1 1 calc GR . . . .
H26C H 0.741547 0.532512 0.373065 0.074 Uiso 1 1 calc GR . . . .
C13 C 0.6161(3) 0.5381(2) 0.16351(17) 0.0529(11) Uani 1 1 d . . . . .
H13A H 0.644371 0.535835 0.127438 0.079 Uiso 1 1 calc GR . . . .
H13B H 0.628703 0.589477 0.178806 0.079 Uiso 1 1 calc GR . . . .
H13C H 0.543140 0.528577 0.162014 0.079 Uiso 1 1 calc GR . . . .
C19 C 0.4468(3) 0.3357(3) 0.33659(14) 0.0448(10) Uani 1 1 d . . . . .
H19A H 0.462213 0.390461 0.330117 0.067 Uiso 1 1 calc GR . . . .
H19B H 0.377636 0.324545 0.324804 0.067 Uiso 1 1 calc GR . . . .
H19C H 0.494379 0.303163 0.316692 0.067 Uiso 1 1 calc GR . . . .
C6 C 0.5137(3) 0.1369(2) 0.1362(2) 0.0594(13) Uani 1 1 d . . . . .
H6A H 0.554785 0.121536 0.166934 0.089 Uiso 1 1 calc GR . . . .
H6B H 0.555880 0.137298 0.104104 0.089 Uiso 1 1 calc GR . . . .
H6C H 0.458211 0.099785 0.131540 0.089 Uiso 1 1 calc GR . . . .
C25 C 0.7711(4) 0.5265(3) 0.47948(19) 0.0702(15) Uani 1 1 d . . . . .
H25A H 0.704369 0.548201 0.471380 0.105 Uiso 1 1 calc GR . . . .
H25B H 0.821417 0.568202 0.479924 0.105 Uiso 1 1 calc GR . . . .
H25C H 0.769257 0.501209 0.514436 0.105 Uiso 1 1 calc GR . . . .
C18 C 0.4231(3) 0.2325(2) 0.40722(19) 0.0533(11) Uani 1 1 d . . . . .
H18A H 0.467542 0.197496 0.387307 0.080 Uiso 1 1 calc GR . . . .
H18B H 0.353194 0.225686 0.395062 0.080 Uiso 1 1 calc GR . . . .
H18C H 0.427346 0.220539 0.445323 0.080 Uiso 1 1 calc GR . . . .
C17 C 0.3854(3) 0.3738(3) 0.42902(16) 0.0503(11) Uani 1 1 d . . . . .
H17A H 0.389737 0.362217 0.467188 0.075 Uiso 1 1 calc GR . . . .
H17B H 0.315627 0.366632 0.416876 0.075 Uiso 1 1 calc GR . . . .
H17C H 0.406275 0.427513 0.422730 0.075 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 Cl1 2.8936(8) 2_655 ?
La1 Cl1 2.8935(8) . ?
La1 C8 2.771(3) . ?
La1 C8 2.771(3) 2_655 ?
La1 C1 2.877(3) 2_655 ?
La1 C1 2.877(3) . ?
La1 C7 2.764(3) . ?
La1 C7 2.764(3) 2_655 ?
La1 C9 2.863(3) 2_655 ?
La1 C9 2.863(3) . ?
La1 C2 2.852(3) 2_655 ?
La1 C2 2.852(3) . ?
La2 Cl1 2.8916(8) 2_655 ?
La2 Cl1 2.8916(8) . ?
La2 C22 2.848(3) 2_655 ?
La2 C22 2.848(3) . ?
La2 C20 2.761(3) 2_655 ?
La2 C20 2.761(3) . ?
La2 C21 2.758(3) 2_655 ?
La2 C21 2.758(3) . ?
La2 C14 2.868(3) 2_655 ?
La2 C14 2.868(3) . ?
La2 C15 2.862(3) 2_655 ?
La2 C15 2.862(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.406(4) . ?
C8 C9 1.417(4) . ?
C1 H1 0.9300 . ?
C1 C9 1.414(4) . ?
C1 C2 1.420(4) . ?
C7 H7 0.9300 . ?
C7 C2 1.414(4) . ?
C22 C21 1.420(5) . ?
C22 C14 1.418(4) . ?
C22 C23 1.519(5) . ?
C9 C10 1.521(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.407(5) . ?
C20 C15 1.412(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C3 1.531(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C10 1.531(5) . ?
C21 H21 0.9300 . ?
C10 C12 1.531(5) . ?
C10 C13 1.530(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.412(5) . ?
C3 C2 1.530(4) . ?
C3 C4 1.532(5) . ?
C3 C6 1.522(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C15 C16 1.526(4) . ?
C16 C19 1.536(5) . ?
C16 C18 1.525(5) . ?
C16 C17 1.528(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C23 C24 1.526(5) . ?
C23 C26 1.530(5) . ?
C23 C25 1.538(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 La1 Cl1 74.87(3) . 2_655 ?
C8 La1 Cl1 132.59(6) . 2_655 ?
C8 La1 Cl1 132.59(6) 2_655 . ?
C8 La1 Cl1 112.36(7) . . ?
C8 La1 Cl1 112.36(7) 2_655 2_655 ?
C8 La1 C8 96.52(13) . 2_655 ?
C8 La1 C1 47.36(9) . . ?
C8 La1 C1 123.04(9) . 2_655 ?
C8 La1 C1 47.36(9) 2_655 2_655 ?
C8 La1 C1 123.04(9) 2_655 . ?
C8 La1 C9 29.07(8) . . ?
C8 La1 C9 124.67(9) 2_655 . ?
C8 La1 C9 29.07(8) 2_655 2_655 ?
C8 La1 C9 124.67(9) . 2_655 ?
C8 La1 C2 48.23(9) . . ?
C8 La1 C2 94.91(9) 2_655 . ?
C8 La1 C2 48.23(9) 2_655 2_655 ?
C8 La1 C2 94.91(9) . 2_655 ?
C1 La1 Cl1 85.24(6) . 2_655 ?
C1 La1 Cl1 85.24(6) 2_655 . ?
C1 La1 Cl1 103.92(6) . . ?
C1 La1 Cl1 103.92(6) 2_655 2_655 ?
C1 La1 C1 168.61(12) . 2_655 ?
C7 La1 Cl1 140.29(7) 2_655 2_655 ?
C7 La1 Cl1 119.62(6) . 2_655 ?
C7 La1 Cl1 140.29(7) . . ?
C7 La1 Cl1 119.62(6) 2_655 . ?
C7 La1 C8 29.44(9) . . ?
C7 La1 C8 79.14(9) 2_655 . ?
C7 La1 C8 29.44(9) 2_655 2_655 ?
C7 La1 C8 79.14(9) . 2_655 ?
C7 La1 C1 121.34(9) 2_655 . ?
C7 La1 C1 47.31(9) . . ?
C7 La1 C1 47.31(9) 2_655 2_655 ?
C7 La1 C1 121.34(9) . 2_655 ?
C7 La1 C7 74.58(13) 2_655 . ?
C7 La1 C9 107.73(9) . 2_655 ?
C7 La1 C9 47.99(9) 2_655 2_655 ?
C7 La1 C9 47.99(9) . . ?
C7 La1 C9 107.73(9) 2_655 . ?
C7 La1 C2 100.36(9) . 2_655 ?
C7 La1 C2 29.12(9) 2_655 2_655 ?
C7 La1 C2 29.12(9) . . ?
C7 La1 C2 100.36(9) 2_655 . ?
C9 La1 Cl1 108.00(6) 2_655 . ?
C9 La1 Cl1 93.15(6) 2_655 2_655 ?
C9 La1 Cl1 108.01(6) . 2_655 ?
C9 La1 Cl1 93.15(6) . . ?
C9 La1 C1 146.42(8) . 2_655 ?
C9 La1 C1 28.53(8) . . ?
C9 La1 C1 28.53(8) 2_655 2_655 ?
C9 La1 C1 146.42(8) 2_655 . ?
C9 La1 C9 153.50(12) 2_655 . ?
C2 La1 Cl1 91.02(6) . 2_655 ?
C2 La1 Cl1 91.02(6) 2_655 . ?
C2 La1 Cl1 132.43(7) . . ?
C2 La1 Cl1 132.43(7) 2_655 2_655 ?
C2 La1 C1 28.70(9) . . ?
C2 La1 C1 142.24(9) 2_655 . ?
C2 La1 C1 142.24(9) . 2_655 ?
C2 La1 C1 28.70(9) 2_655 2_655 ?
C2 La1 C9 118.11(9) 2_655 . ?
C2 La1 C9 118.11(9) . 2_655 ?
C2 La1 C9 47.85(9) . . ?
C2 La1 C9 47.85(9) 2_655 2_655 ?
C2 La1 C2 128.30(12) 2_655 . ?
Cl1 La2 Cl1 74.93(3) 2_655 . ?
C22 La2 Cl1 128.62(7) 2_655 . ?
C22 La2 Cl1 91.90(7) 2_655 2_655 ?
C22 La2 Cl1 91.90(7) . . ?
C22 La2 Cl1 128.62(7) . 2_655 ?
C22 La2 C22 131.08(13) 2_655 . ?
C22 La2 C14 28.72(9) 2_655 2_655 ?
C22 La2 C14 142.52(9) 2_655 . ?
C22 La2 C14 142.52(9) . 2_655 ?
C22 La2 C14 28.72(9) . . ?
C22 La2 C15 117.11(9) 2_655 . ?
C22 La2 C15 117.11(9) . 2_655 ?
C22 La2 C15 47.98(9) . . ?
C22 La2 C15 47.98(9) 2_655 2_655 ?
C20 La2 Cl1 135.84(7) . . ?
C20 La2 Cl1 112.27(7) 2_655 . ?
C20 La2 Cl1 112.27(7) . 2_655 ?
C20 La2 Cl1 135.84(7) 2_655 2_655 ?
C20 La2 C22 48.35(10) . . ?
C20 La2 C22 48.35(10) 2_655 2_655 ?
C20 La2 C22 95.32(10) . 2_655 ?
C20 La2 C22 95.32(10) 2_655 . ?
C20 La2 C20 92.64(13) . 2_655 ?
C20 La2 C14 47.25(9) 2_655 2_655 ?
C20 La2 C14 47.26(9) . . ?
C20 La2 C14 122.66(9) . 2_655 ?
C20 La2 C14 122.66(9) 2_655 . ?
C20 La2 C15 121.21(9) . 2_655 ?
C20 La2 C15 121.22(9) 2_655 . ?
C20 La2 C15 29.00(9) 2_655 2_655 ?
C20 La2 C15 29.00(9) . . ?
C21 La2 Cl1 119.93(7) . . ?
C21 La2 Cl1 139.23(7) . 2_655 ?
C21 La2 Cl1 119.93(7) 2_655 2_655 ?
C21 La2 Cl1 139.23(7) 2_655 . ?
C21 La2 C22 29.29(9) . . ?
C21 La2 C22 102.52(10) . 2_655 ?
C21 La2 C22 102.52(10) 2_655 . ?
C21 La2 C22 29.29(9) 2_655 2_655 ?
C21 La2 C20 29.53(10) 2_655 2_655 ?
C21 La2 C20 29.53(10) . . ?
C21 La2 C20 77.11(9) 2_655 . ?
C21 La2 C20 77.12(9) . 2_655 ?
C21 La2 C21 75.37(14) . 2_655 ?
C21 La2 C14 121.18(9) . 2_655 ?
C21 La2 C14 47.38(9) 2_655 2_655 ?
C21 La2 C14 47.38(9) . . ?
C21 La2 C14 121.18(9) 2_655 . ?
C21 La2 C15 105.03(9) . 2_655 ?
C21 La2 C15 48.12(9) 2_655 2_655 ?
C21 La2 C15 48.12(9) . . ?
C21 La2 C15 105.03(9) 2_655 . ?
C14 La2 Cl1 88.84(7) 2_655 2_655 ?
C14 La2 Cl1 88.84(7) . . ?
C14 La2 Cl1 100.37(6) . 2_655 ?
C14 La2 Cl1 100.37(6) 2_655 . ?
C14 La2 C14 168.44(12) 2_655 . ?
C15 La2 Cl1 112.71(7) . . ?
C15 La2 Cl1 91.34(7) 2_655 . ?
C15 La2 Cl1 91.34(7) . 2_655 ?
C15 La2 Cl1 112.72(7) 2_655 2_655 ?
C15 La2 C14 145.76(9) 2_655 . ?
C15 La2 C14 28.53(9) 2_655 2_655 ?
C15 La2 C14 145.76(9) . 2_655 ?
C15 La2 C14 28.53(9) . . ?
C15 La2 C15 150.10(12) . 2_655 ?
La2 Cl1 La1 105.10(2) . . ?
La1 C8 H8 112.5 . . ?
C7 C8 La1 75.00(17) . . ?
C7 C8 H8 125.8 . . ?
C7 C8 C9 108.4(3) . . ?
C9 C8 La1 79.08(17) . . ?
C9 C8 H8 125.8 . . ?
La1 C1 H1 116.9 . . ?
C9 C1 La1 75.19(17) . . ?
C9 C1 H1 125.2 . . ?
C9 C1 C2 109.7(3) . . ?
C2 C1 La1 74.66(17) . . ?
C2 C1 H1 125.2 . . ?
La1 C7 H7 112.4 . . ?
C8 C7 La1 75.56(16) . . ?
C8 C7 H7 125.4 . . ?
C8 C7 C2 109.1(3) . . ?
C2 C7 La1 78.89(16) . . ?
C2 C7 H7 125.4 . . ?
C21 C22 La2 71.82(17) . . ?
C21 C22 C23 126.1(3) . . ?
C14 C22 La2 76.40(18) . . ?
C14 C22 C21 105.7(3) . . ?
C14 C22 C23 127.8(3) . . ?
C23 C22 La2 122.4(2) . . ?
C8 C9 La1 71.85(17) . . ?
C8 C9 C10 126.3(3) . . ?
C1 C9 La1 76.28(17) . . ?
C1 C9 C8 106.6(3) . . ?
C1 C9 C10 126.2(3) . . ?
C10 C9 La1 125.7(2) . . ?
La2 C20 H20 112.2 . . ?
C21 C20 La2 75.09(17) . . ?
C21 C20 H20 125.5 . . ?
C21 C20 C15 108.9(3) . . ?
C15 C20 La2 79.46(17) . . ?
C15 C20 H20 125.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
La2 C21 H21 112.5 . . ?
C22 C21 La2 78.89(17) . . ?
C22 C21 H21 125.6 . . ?
C20 C21 La2 75.38(17) . . ?
C20 C21 C22 108.8(3) . . ?
C20 C21 H21 125.6 . . ?
C9 C10 C11 111.9(3) . . ?
C9 C10 C12 110.7(3) . . ?
C9 C10 C13 108.5(3) . . ?
C12 C10 C11 108.3(3) . . ?
C13 C10 C11 108.5(3) . . ?
C13 C10 C12 108.9(3) . . ?
La2 C14 H14 116.6 . . ?
C22 C14 La2 74.88(17) . . ?
C22 C14 H14 124.9 . . ?
C15 C14 La2 75.51(17) . . ?
C15 C14 C22 110.3(3) . . ?
C15 C14 H14 124.9 . . ?
C5 C3 C4 108.8(3) . . ?
C2 C3 C5 111.0(3) . . ?
C2 C3 C4 108.2(3) . . ?
C6 C3 C5 108.8(3) . . ?
C6 C3 C2 110.9(3) . . ?
C6 C3 C4 109.1(3) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C20 C15 La2 71.54(17) . . ?
C20 C15 C16 126.2(3) . . ?
C14 C15 La2 75.96(17) . . ?
C14 C15 C20 106.2(3) . . ?
C14 C15 C16 126.3(3) . . ?
C16 C15 La2 127.4(2) . . ?
C15 C16 C19 111.2(3) . . ?
C15 C16 C17 107.0(3) . . ?
C18 C16 C15 112.0(3) . . ?
C18 C16 C19 108.2(3) . . ?
C18 C16 C17 109.6(3) . . ?
C17 C16 C19 108.9(3) . . ?
C1 C2 La1 76.64(17) . . ?
C1 C2 C3 127.3(3) . . ?
C7 C2 La1 71.99(16) . . ?
C7 C2 C1 106.1(3) . . ?
C7 C2 C3 125.9(3) . . ?
C3 C2 La1 123.7(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C22 C23 C24 111.2(3) . . ?
C22 C23 C26 111.9(3) . . ?
C22 C23 C25 107.7(3) . . ?
C24 C23 C26 108.6(3) . . ?
C24 C23 C25 109.2(3) . . ?
C26 C23 C25 108.2(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?


_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 1.811
_oxdiff_exptl_absorpt_empirical_full_min 0.464
