# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_pla21006_refinalized
_database_code_depnum_ccdc_archive 'CCDC 2121204'
loop_
_audit_author_name
_audit_author_address
'Amy Kynman'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_audit_creation_date             2021-11-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H57 Ce O2'
_chemical_formula_sum            'C37 H57 Ce O2'
_chemical_formula_weight         673.94
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ce1 C50 H30 O2'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.4698(2)
_cell_length_b                   12.0899(3)
_cell_length_c                   13.9747(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.666(2)
_cell_angle_gamma                90
_cell_volume                     1685.48(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24821
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      31.1270
_cell_measurement_theta_min      2.0230
_shelx_estimated_absorpt_T_max   0.764
_shelx_estimated_absorpt_T_min   0.705
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.77a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             706
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -7 16 0.1299
-2 7 -16 0.1299
-15 -3 6 0.1038
15 3 -6 0.1038
-2 -16 -6 0.1029
2 16 6 0.1029
1 8 16 0.0711
6 -13 -12 0.1237
-11 4 -7 0.1390

_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.206
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.2491 -7.4985 15.6792 0.3401 -0.0441 -0.9394
-2.2491 7.4985 -15.6792 -0.3401 0.0441 0.9394
-14.5529 -2.8294 6.3310 0.9109 -0.1202 0.3947
14.5529 2.8294 -6.3310 -0.9109 0.1202 -0.3947
-2.4918 -15.5356 -6.0746 0.1818 -0.9812 0.0650
2.4918 15.5356 6.0746 -0.1818 0.9812 -0.0650
1.2679 8.3769 15.7847 0.1919 0.8002 -0.5682
6.2389 -12.7728 -12.1398 -0.4300 -0.9013 -0.0526
-11.2108 3.5205 -7.0359 0.3575 -0.0465 0.9328

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39085
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.969
_diffrn_reflns_theta_min         2.041
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.8226
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  28.00   0.50   10.00    --    4.95 -77.00 -90.00  106
  2  ω      7.00  32.00   0.50   10.00    --    4.95-117.00-140.52   50
  3  ω     -7.00  28.00   0.50   10.00    --   -5.34 -99.00 -30.00   70
  4  ω     -7.00  38.00   0.50   10.00    --    4.95 -99.00  60.00   90
  5  ω    -25.00  28.00   0.50   10.00    --    4.95 -77.00 120.00  106
  6  ω    -18.00  67.00   0.50   10.00    --   -5.34  48.00 117.00  170
  7  ω    -10.00  59.00   0.50   10.00    --    4.95  57.00 150.00  138
  8  ω    -59.00  20.00   0.50   10.00    --    4.95 -57.00  30.00  158
  9  ω    -10.00  59.00   0.50   10.00    --    4.95  57.00 -90.00  138
 10  ω    -10.00  59.00   0.50   10.00    --    4.95  57.00-150.00  138
 11  ω    -78.00   9.00   0.50   10.00    --   -5.34 -48.00 -30.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0501958000
_diffrn_orient_matrix_UB_12      -0.0125904000
_diffrn_orient_matrix_UB_13      0.0228685000
_diffrn_orient_matrix_UB_21      0.0073111000
_diffrn_orient_matrix_UB_22      0.0534921000
_diffrn_orient_matrix_UB_23      0.0217202000
_diffrn_orient_matrix_UB_31      -0.0497981000
_diffrn_orient_matrix_UB_32      0.0205874000
_diffrn_orient_matrix_UB_33      -0.0429222000
_diffrn_oxdiff_digest_frames     
;
017af61608cbba08553cc3d281aca3f71d013388a9e
;
_diffrn_oxdiff_digest_hkl        
;
016f0f9400618600167d8444f0d4d217154076
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.768
_reflns_number_gt                8160
_reflns_number_total             8812
_reflns_odcompleteness_completeness 99.97
_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 1.171.40.77a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 3517 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         8812
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.055
_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)+(0.0210P)²+0.2392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0474
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C34(H34A,H34B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C16(H16), C25(H25)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C11(H11A,H11B,
 H11C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_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 0.33039(2) 0.50734(2) 0.17186(2) 0.01076(4) Uani 1 1 d . . . . .
O1 O 0.2923(2) 0.59037(17) 0.30696(15) 0.0136(4) Uani 1 1 d . . . . .
O2 O 0.5344(2) 0.3893(2) 0.26829(17) 0.0214(5) Uani 1 1 d . . . . .
C1 C 0.2130(3) 0.6133(2) 0.3648(2) 0.0130(6) Uani 1 1 d . . . . .
C6 C 0.1182(3) 0.7019(2) 0.3395(2) 0.0135(6) Uani 1 1 d . . . . .
C12 C 0.1282(3) 0.7937(3) 0.2660(2) 0.0154(6) Uani 1 1 d . . . . .
C15 C 0.0350(4) 0.8921(3) 0.2673(2) 0.0217(7) Uani 1 1 d . . . . .
H15A H -0.056613 0.867704 0.245315 0.033 Uiso 1 1 calc R U . . .
H15B H 0.047598 0.948900 0.223011 0.033 Uiso 1 1 calc R U . . .
H15C H 0.055863 0.920926 0.334269 0.033 Uiso 1 1 calc R U . . .
C14 C 0.0877(3) 0.7511(3) 0.1575(2) 0.0182(6) Uani 1 1 d . . . . .
H14A H 0.140453 0.687178 0.153726 0.027 Uiso 1 1 calc R U . . .
H14B H 0.102946 0.807905 0.114232 0.027 Uiso 1 1 calc R U . . .
H14C H -0.005525 0.731443 0.136608 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2722(3) 0.8398(3) 0.2975(3) 0.0207(7) Uani 1 1 d . . . . .
H13A H 0.293168 0.870710 0.363783 0.031 Uiso 1 1 calc R U . . .
H13B H 0.279234 0.896308 0.251095 0.031 Uiso 1 1 calc R U . . .
H13C H 0.333986 0.781202 0.297308 0.031 Uiso 1 1 calc R U . . .
C5 C 0.0200(3) 0.7073(3) 0.3880(2) 0.0159(6) Uani 1 1 d . . . . .
H5 H -0.045076 0.762169 0.368747 0.019 Uiso 1 1 calc R U . . .
C4 C 0.0148(3) 0.6348(3) 0.4637(2) 0.0184(6) Uani 1 1 d . . . . .
C11 C -0.0945(4) 0.6432(3) 0.5142(3) 0.0264(8) Uani 1 1 d . . . . .
H11A H -0.069223 0.696916 0.567230 0.040 Uiso 1 1 calc R U . . .
H11B H -0.106465 0.572515 0.541596 0.040 Uiso 1 1 calc R U . . .
H11C H -0.176965 0.665497 0.465729 0.040 Uiso 1 1 calc R U . . .
C3 C 0.1206(3) 0.5607(3) 0.4979(2) 0.0173(6) Uani 1 1 d . . . . .
H3 H 0.123364 0.515845 0.552552 0.021 Uiso 1 1 calc R U . . .
C2 C 0.2229(3) 0.5513(3) 0.4534(2) 0.0146(6) Uani 1 1 d . . . . .
C7 C 0.3494(3) 0.4837(2) 0.5052(2) 0.0180(8) Uani 1 1 d . . . . .
C8 C 0.3508(4) 0.4416(3) 0.6096(3) 0.0256(7) Uani 1 1 d . . . . .
H8A H 0.346318 0.503402 0.651610 0.038 Uiso 1 1 calc R U . . .
H8B H 0.432009 0.401024 0.639508 0.038 Uiso 1 1 calc R U . . .
H8C H 0.275095 0.394110 0.602872 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4719(3) 0.5605(3) 0.5222(2) 0.0210(7) Uani 1 1 d . . . . .
H10A H 0.473651 0.590562 0.458972 0.032 Uiso 1 1 calc R U . . .
H10B H 0.552522 0.519040 0.551640 0.032 Uiso 1 1 calc R U . . .
H10C H 0.465926 0.619653 0.566396 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3629(3) 0.3805(3) 0.4447(2) 0.0210(7) Uani 1 1 d . . . . .
H9A H 0.288377 0.331994 0.439053 0.031 Uiso 1 1 calc R U . . .
H9B H 0.444881 0.342806 0.478479 0.031 Uiso 1 1 calc R U . . .
H9C H 0.363858 0.402348 0.378908 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3999(3) 0.7060(3) 0.1001(2) 0.0168(6) Uani 1 1 d . . . . .
H16 H 0.368519 0.767563 0.125923 0.020 Uiso 1 1 calc R U . . .
C17 C 0.5246(3) 0.6528(3) 0.1443(2) 0.0163(6) Uani 1 1 d . . . . .
C18 C 0.5315(3) 0.5624(3) 0.0819(2) 0.0153(6) Uani 1 1 d . . . . .
C19 C 0.4130(3) 0.5608(3) -0.0009(2) 0.0159(6) Uani 1 1 d . . . . .
C20 C 0.3309(3) 0.6499(3) 0.0100(2) 0.0167(6) Uani 1 1 d . . . . .
C21 C 0.6325(4) 0.6961(3) 0.2348(3) 0.0252(8) Uani 1 1 d . . . . .
H21A H 0.601965 0.691850 0.292925 0.038 Uiso 1 1 calc R U . . .
H21B H 0.652010 0.771666 0.223434 0.038 Uiso 1 1 calc R U . . .
H21C H 0.712076 0.652251 0.245627 0.038 Uiso 1 1 calc R U . . .
C22 C 0.6479(3) 0.4853(3) 0.0925(2) 0.0230(9) Uani 1 1 d . . . . .
H22A H 0.718067 0.502324 0.153065 0.035 Uiso 1 1 calc R U . . .
H22B H 0.680894 0.494005 0.035856 0.035 Uiso 1 1 calc R U . . .
H22C H 0.619078 0.410275 0.095217 0.035 Uiso 1 1 calc R U . . .
C23 C 0.3928(3) 0.4908(4) -0.0932(2) 0.0246(10) Uani 1 1 d . . . . .
H23A H 0.413767 0.415193 -0.073875 0.037 Uiso 1 1 calc R U . . .
H23B H 0.450678 0.516566 -0.130280 0.037 Uiso 1 1 calc R U . . .
H23C H 0.301200 0.496081 -0.134537 0.037 Uiso 1 1 calc R U . . .
C24 C 0.2030(3) 0.6871(3) -0.0663(3) 0.0246(7) Uani 1 1 d . . . . .
H24A H 0.150338 0.623658 -0.095186 0.037 Uiso 1 1 calc R U . . .
H24B H 0.223959 0.728629 -0.118137 0.037 Uiso 1 1 calc R U . . .
H24C H 0.153241 0.732884 -0.034104 0.037 Uiso 1 1 calc R U . . .
C25 C 0.1544(3) 0.3992(3) 0.0145(2) 0.0164(6) Uani 1 1 d . . . . .
H25 H 0.159511 0.425080 -0.046925 0.020 Uiso 1 1 calc R U . . .
C26 C 0.2292(3) 0.3104(3) 0.0694(2) 0.0168(6) Uani 1 1 d . . . . .
C27 C 0.1921(3) 0.2985(3) 0.1586(2) 0.0177(6) Uani 1 1 d . . . . .
C28 C 0.0953(3) 0.3811(3) 0.1581(2) 0.0173(6) Uani 1 1 d . . . . .
C29 C 0.0699(3) 0.4427(3) 0.0680(2) 0.0165(6) Uani 1 1 d . . . . .
C30 C 0.3175(3) 0.2346(3) 0.0317(3) 0.0213(7) Uani 1 1 d . . . . .
H30A H 0.398192 0.272876 0.032602 0.032 Uiso 1 1 calc R U . . .
H30B H 0.270885 0.211998 -0.035727 0.032 Uiso 1 1 calc R U . . .
H30C H 0.339698 0.170615 0.074201 0.032 Uiso 1 1 calc R U . . .
C31 C 0.2291(4) 0.2034(3) 0.2323(3) 0.0257(7) Uani 1 1 d . . . . .
H31A H 0.269488 0.145323 0.204519 0.039 Uiso 1 1 calc R U . . .
H31B H 0.149883 0.175846 0.245126 0.039 Uiso 1 1 calc R U . . .
H31C H 0.291482 0.228660 0.294016 0.039 Uiso 1 1 calc R U . . .
C32 C 0.0219(3) 0.3940(3) 0.2352(3) 0.0256(8) Uani 1 1 d . . . . .
H32A H 0.076602 0.366090 0.298716 0.038 Uiso 1 1 calc R U . . .
H32B H -0.060636 0.353176 0.214022 0.038 Uiso 1 1 calc R U . . .
H32C H 0.002883 0.470774 0.241796 0.038 Uiso 1 1 calc R U . . .
C33 C -0.0432(3) 0.5236(4) 0.0258(2) 0.0217(10) Uani 1 1 d . . . . .
H33A H -0.073167 0.552347 0.079355 0.033 Uiso 1 1 calc R U . . .
H33B H -0.116094 0.486502 -0.022058 0.033 Uiso 1 1 calc R U . . .
H33C H -0.012127 0.583271 -0.006616 0.033 Uiso 1 1 calc R U . . .
C35 C 0.6410(4) 0.4402(3) 0.3490(3) 0.0292(8) Uani 1 1 d . . . . .
H35A H 0.603829 0.481703 0.393751 0.035 Uiso 1 1 calc R U . . .
H35B H 0.694253 0.489731 0.321957 0.035 Uiso 1 1 calc R U . . .
C36 C 0.7240(4) 0.3460(4) 0.4032(3) 0.0360(9) Uani 1 1 d . . . . .
H36A H 0.686777 0.315059 0.453013 0.043 Uiso 1 1 calc R U . . .
H36B H 0.815540 0.369091 0.435966 0.043 Uiso 1 1 calc R U . . .
C37 C 0.7176(3) 0.2645(3) 0.3215(3) 0.0266(8) Uani 1 1 d . . . . .
H37A H 0.736153 0.190046 0.348001 0.032 Uiso 1 1 calc R U . . .
H37B H 0.780188 0.283376 0.285239 0.032 Uiso 1 1 calc R U . . .
C34 C 0.5743(4) 0.2756(3) 0.2555(3) 0.0254(7) Uani 1 1 d . . . . .
H34A H 0.568019 0.261734 0.185861 0.030 Uiso 1 1 calc R U . . .
H34B H 0.517116 0.223432 0.275796 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.278(2) . ?
Ce1 O2 2.582(2) . ?
Ce1 C16 2.783(3) . ?
Ce1 C17 2.802(3) . ?
Ce1 C18 2.840(3) . ?
Ce1 C19 2.874(3) . ?
Ce1 C20 2.845(3) . ?
Ce1 C25 2.736(3) . ?
Ce1 C26 2.814(3) . ?
Ce1 C27 2.888(3) . ?
Ce1 C28 2.852(3) . ?
Ce1 C29 2.784(3) . ?
O1 C1 1.351(4) . ?
O2 C35 1.461(4) . ?
O2 C34 1.463(4) . ?
C1 C6 1.430(4) . ?
C1 C2 1.423(4) . ?
C6 C12 1.536(4) . ?
C6 C5 1.395(4) . ?
C12 C15 1.542(4) . ?
C12 C14 1.535(4) . ?
C12 C13 1.542(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.387(4) . ?
C4 C11 1.521(4) . ?
C4 C3 1.391(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C2 1.397(4) . ?
C2 C7 1.538(4) . ?
C7 C8 1.542(4) . ?
C7 C10 1.543(5) . ?
C7 C9 1.537(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.417(4) . ?
C16 C20 1.419(4) . ?
C17 C18 1.415(5) . ?
C17 C21 1.511(4) . ?
C18 C19 1.416(4) . ?
C18 C22 1.506(4) . ?
C19 C20 1.416(5) . ?
C19 C23 1.503(5) . ?
C20 C24 1.505(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.410(5) . ?
C25 C29 1.422(4) . ?
C26 C27 1.421(4) . ?
C26 C30 1.506(4) . ?
C27 C28 1.421(5) . ?
C27 C31 1.514(5) . ?
C28 C29 1.416(5) . ?
C28 C32 1.509(4) . ?
C29 C33 1.511(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.492(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.494(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C34 1.509(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 O2 97.83(7) . . ?
O1 Ce1 C16 92.82(8) . . ?
O1 Ce1 C17 98.88(8) . . ?
O1 Ce1 C18 127.14(8) . . ?
O1 Ce1 C19 140.37(8) . . ?
O1 Ce1 C20 115.78(9) . . ?
O1 Ce1 C25 129.23(8) . . ?
O1 Ce1 C26 131.38(8) . . ?
O1 Ce1 C27 103.18(8) . . ?
O1 Ce1 C28 85.81(8) . . ?
O1 Ce1 C29 99.52(8) . . ?
O2 Ce1 C16 113.56(8) . . ?
O2 Ce1 C17 84.21(8) . . ?
O2 Ce1 C18 75.74(8) . . ?
O2 Ce1 C19 98.66(8) . . ?
O2 Ce1 C20 123.31(8) . . ?
O2 Ce1 C25 113.82(9) . . ?
O2 Ce1 C26 85.52(8) . . ?
O2 Ce1 C27 82.49(9) . . ?
O2 Ce1 C28 107.42(9) . . ?
O2 Ce1 C29 129.86(9) . . ?
C16 Ce1 C17 29.39(9) . . ?
C16 Ce1 C18 47.79(9) . . ?
C16 Ce1 C19 47.55(9) . . ?
C16 Ce1 C20 29.18(9) . . ?
C16 Ce1 C26 130.22(9) . . ?
C16 Ce1 C27 155.78(9) . . ?
C16 Ce1 C28 138.77(10) . . ?
C16 Ce1 C29 112.11(9) . . ?
C17 Ce1 C18 29.03(9) . . ?
C17 Ce1 C19 47.74(9) . . ?
C17 Ce1 C20 48.23(9) . . ?
C17 Ce1 C26 129.63(9) . . ?
C17 Ce1 C27 155.55(9) . . ?
C17 Ce1 C28 166.86(9) . . ?
C18 Ce1 C19 28.69(9) . . ?
C18 Ce1 C20 47.59(9) . . ?
C18 Ce1 C27 126.93(9) . . ?
C18 Ce1 C28 146.73(9) . . ?
C19 Ce1 C27 114.53(9) . . ?
C20 Ce1 C19 28.66(9) . . ?
C20 Ce1 C27 126.90(9) . . ?
C20 Ce1 C28 118.71(9) . . ?
C25 Ce1 C16 107.99(9) . . ?
C25 Ce1 C17 121.96(9) . . ?
C25 Ce1 C18 99.49(9) . . ?
C25 Ce1 C19 74.52(9) . . ?
C25 Ce1 C20 79.27(9) . . ?
C25 Ce1 C26 29.40(9) . . ?
C25 Ce1 C27 47.80(9) . . ?
C25 Ce1 C28 48.18(9) . . ?
C25 Ce1 C29 29.84(9) . . ?
C26 Ce1 C18 100.83(9) . . ?
C26 Ce1 C19 85.73(9) . . ?
C26 Ce1 C20 101.49(9) . . ?
C26 Ce1 C27 28.82(9) . . ?
C26 Ce1 C28 47.88(9) . . ?
C28 Ce1 C19 122.49(9) . . ?
C28 Ce1 C27 28.67(9) . . ?
C29 Ce1 C17 137.85(9) . . ?
C29 Ce1 C18 125.14(9) . . ?
C29 Ce1 C19 97.02(9) . . ?
C29 Ce1 C20 89.63(9) . . ?
C29 Ce1 C26 48.65(9) . . ?
C29 Ce1 C27 47.82(10) . . ?
C29 Ce1 C28 29.08(9) . . ?
C1 O1 Ce1 151.65(19) . . ?
C35 O2 Ce1 119.1(2) . . ?
C35 O2 C34 108.1(3) . . ?
C34 O2 Ce1 132.6(2) . . ?
O1 C1 C6 120.8(3) . . ?
O1 C1 C2 121.1(3) . . ?
C2 C1 C6 118.1(3) . . ?
C1 C6 C12 121.6(3) . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C12 120.0(3) . . ?
C6 C12 C15 112.2(3) . . ?
C6 C12 C13 109.2(2) . . ?
C14 C12 C6 111.3(2) . . ?
C14 C12 C15 106.5(2) . . ?
C14 C12 C13 110.9(3) . . ?
C13 C12 C15 106.6(3) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C5 H5 118.5 . . ?
C4 C5 C6 123.1(3) . . ?
C4 C5 H5 118.5 . . ?
C5 C4 C11 121.4(3) . . ?
C5 C4 C3 117.3(3) . . ?
C3 C4 C11 121.1(3) . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C3 H3 118.8 . . ?
C4 C3 C2 122.5(3) . . ?
C2 C3 H3 118.8 . . ?
C1 C2 C7 120.9(3) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 C7 120.0(3) . . ?
C2 C7 C8 112.4(3) . . ?
C2 C7 C10 108.0(2) . . ?
C8 C7 C10 106.5(3) . . ?
C9 C7 C2 112.5(3) . . ?
C9 C7 C8 106.1(3) . . ?
C9 C7 C10 111.2(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Ce1 C16 H16 112.9 . . ?
C17 C16 Ce1 76.03(17) . . ?
C17 C16 H16 125.5 . . ?
C17 C16 C20 108.9(3) . . ?
C20 C16 Ce1 77.83(18) . . ?
C20 C16 H16 125.5 . . ?
C16 C17 Ce1 74.58(17) . . ?
C16 C17 C21 124.3(3) . . ?
C18 C17 Ce1 76.98(17) . . ?
C18 C17 C16 107.1(3) . . ?
C18 C17 C21 128.2(3) . . ?
C21 C17 Ce1 119.4(2) . . ?
C17 C18 Ce1 73.99(17) . . ?
C17 C18 C19 108.5(3) . . ?
C17 C18 C22 127.6(3) . . ?
C19 C18 Ce1 76.99(17) . . ?
C19 C18 C22 123.7(3) . . ?
C22 C18 Ce1 119.9(2) . . ?
C18 C19 Ce1 74.32(16) . . ?
C18 C19 C23 124.6(3) . . ?
C20 C19 Ce1 74.53(17) . . ?
C20 C19 C18 108.2(3) . . ?
C20 C19 C23 126.1(3) . . ?
C23 C19 Ce1 126.5(2) . . ?
C16 C20 Ce1 72.99(17) . . ?
C16 C20 C24 126.2(3) . . ?
C19 C20 Ce1 76.81(17) . . ?
C19 C20 C16 107.2(3) . . ?
C19 C20 C24 126.2(3) . . ?
C24 C20 Ce1 121.9(2) . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Ce1 C25 H25 111.6 . . ?
C26 C25 Ce1 78.40(17) . . ?
C26 C25 H25 125.5 . . ?
C26 C25 C29 109.1(3) . . ?
C29 C25 Ce1 76.97(17) . . ?
C29 C25 H25 125.5 . . ?
C25 C26 Ce1 72.20(17) . . ?
C25 C26 C27 107.5(3) . . ?
C25 C26 C30 124.8(3) . . ?
C27 C26 Ce1 78.46(17) . . ?
C27 C26 C30 127.2(3) . . ?
C30 C26 Ce1 121.1(2) . . ?
C26 C27 Ce1 72.72(17) . . ?
C26 C27 C28 108.0(3) . . ?
C26 C27 C31 126.3(3) . . ?
C28 C27 Ce1 74.26(17) . . ?
C28 C27 C31 124.9(3) . . ?
C31 C27 Ce1 126.9(2) . . ?
C27 C28 Ce1 77.07(17) . . ?
C27 C28 C32 125.9(3) . . ?
C29 C28 Ce1 72.79(17) . . ?
C29 C28 C27 108.3(3) . . ?
C29 C28 C32 125.5(3) . . ?
C32 C28 Ce1 120.9(2) . . ?
C25 C29 Ce1 73.20(17) . . ?
C25 C29 C33 125.0(3) . . ?
C28 C29 Ce1 78.13(17) . . ?
C28 C29 C25 107.1(3) . . ?
C28 C29 C33 126.9(3) . . ?
C33 C29 Ce1 123.3(2) . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O2 C35 H35A 110.7 . . ?
O2 C35 H35B 110.7 . . ?
O2 C35 C36 105.1(3) . . ?
H35A C35 H35B 108.8 . . ?
C36 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
C35 C36 H36A 111.1 . . ?
C35 C36 H36B 111.1 . . ?
C35 C36 C37 103.4(3) . . ?
H36A C36 H36B 109.0 . . ?
C37 C36 H36A 111.1 . . ?
C37 C36 H36B 111.1 . . ?
C36 C37 H37A 111.3 . . ?
C36 C37 H37B 111.3 . . ?
C36 C37 C34 102.3(3) . . ?
H37A C37 H37B 109.2 . . ?
C34 C37 H37A 111.3 . . ?
C34 C37 H37B 111.3 . . ?
O2 C34 C37 106.1(3) . . ?
O2 C34 H34A 110.5 . . ?
O2 C34 H34B 110.5 . . ?
C37 C34 H34A 110.5 . . ?
C37 C34 H34B 110.5 . . ?
H34A C34 H34B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O1 C1 C6 -84.1(5) . . . . ?
Ce1 O1 C1 C2 97.0(4) . . . . ?
Ce1 O2 C35 C36 167.1(2) . . . . ?
Ce1 O2 C34 C37 168.0(2) . . . . ?
Ce1 C16 C17 C18 70.8(2) . . . . ?
Ce1 C16 C17 C21 -115.4(3) . . . . ?
Ce1 C16 C20 C19 -69.8(2) . . . . ?
Ce1 C16 C20 C24 117.4(3) . . . . ?
Ce1 C17 C18 C19 69.9(2) . . . . ?
Ce1 C17 C18 C22 -115.7(3) . . . . ?
Ce1 C18 C19 C20 67.4(2) . . . . ?
Ce1 C18 C19 C23 -123.9(3) . . . . ?
Ce1 C19 C20 C16 67.2(2) . . . . ?
Ce1 C19 C20 C24 -120.1(3) . . . . ?
Ce1 C25 C26 C27 71.3(2) . . . . ?
Ce1 C25 C26 C30 -115.9(3) . . . . ?
Ce1 C25 C29 C28 -71.5(2) . . . . ?
Ce1 C25 C29 C33 119.3(3) . . . . ?
Ce1 C26 C27 C28 66.4(2) . . . . ?
Ce1 C26 C27 C31 -123.5(3) . . . . ?
Ce1 C27 C28 C29 66.7(2) . . . . ?
Ce1 C27 C28 C32 -118.9(3) . . . . ?
Ce1 C28 C29 C25 68.0(2) . . . . ?
Ce1 C28 C29 C33 -123.0(3) . . . . ?
O1 C1 C6 C12 -17.5(4) . . . . ?
O1 C1 C6 C5 166.4(3) . . . . ?
O1 C1 C2 C3 -165.8(3) . . . . ?
O1 C1 C2 C7 19.9(4) . . . . ?
O2 C35 C36 C37 34.4(4) . . . . ?
C1 C6 C12 C15 -167.9(3) . . . . ?
C1 C6 C12 C14 72.8(3) . . . . ?
C1 C6 C12 C13 -50.0(4) . . . . ?
C1 C6 C5 C4 3.9(5) . . . . ?
C1 C2 C7 C8 169.0(3) . . . . ?
C1 C2 C7 C10 51.8(4) . . . . ?
C1 C2 C7 C9 -71.4(4) . . . . ?
C6 C1 C2 C3 15.2(4) . . . . ?
C6 C1 C2 C7 -159.0(3) . . . . ?
C6 C5 C4 C11 -179.6(3) . . . . ?
C6 C5 C4 C3 6.2(5) . . . . ?
C12 C6 C5 C4 -172.3(3) . . . . ?
C5 C6 C12 C15 8.1(4) . . . . ?
C5 C6 C12 C14 -111.2(3) . . . . ?
C5 C6 C12 C13 126.1(3) . . . . ?
C5 C4 C3 C2 -5.6(5) . . . . ?
C4 C3 C2 C1 -5.1(5) . . . . ?
C4 C3 C2 C7 169.2(3) . . . . ?
C11 C4 C3 C2 -179.8(3) . . . . ?
C3 C2 C7 C8 -5.2(4) . . . . ?
C3 C2 C7 C10 -122.4(3) . . . . ?
C3 C2 C7 C9 114.4(3) . . . . ?
C2 C1 C6 C12 161.5(3) . . . . ?
C2 C1 C6 C5 -14.6(4) . . . . ?
C16 C17 C18 Ce1 -69.1(2) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C16 C17 C18 C22 175.2(3) . . . . ?
C17 C16 C20 Ce1 70.4(2) . . . . ?
C17 C16 C20 C19 0.6(3) . . . . ?
C17 C16 C20 C24 -172.1(3) . . . . ?
C17 C18 C19 Ce1 -67.9(2) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C17 C18 C19 C23 168.2(3) . . . . ?
C18 C19 C20 Ce1 -67.3(2) . . . . ?
C18 C19 C20 C16 -0.1(3) . . . . ?
C18 C19 C20 C24 172.6(3) . . . . ?
C20 C16 C17 Ce1 -71.6(2) . . . . ?
C20 C16 C17 C18 -0.9(3) . . . . ?
C20 C16 C17 C21 172.9(3) . . . . ?
C21 C17 C18 Ce1 117.4(3) . . . . ?
C21 C17 C18 C19 -172.7(3) . . . . ?
C21 C17 C18 C22 1.7(5) . . . . ?
C22 C18 C19 Ce1 117.4(3) . . . . ?
C22 C18 C19 C20 -175.1(3) . . . . ?
C22 C18 C19 C23 -6.4(5) . . . . ?
C23 C19 C20 Ce1 124.2(3) . . . . ?
C23 C19 C20 C16 -168.6(3) . . . . ?
C23 C19 C20 C24 4.1(5) . . . . ?
C25 C26 C27 Ce1 -67.0(2) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C25 C26 C27 C31 169.5(3) . . . . ?
C26 C25 C29 Ce1 72.6(2) . . . . ?
C26 C25 C29 C28 1.2(3) . . . . ?
C26 C25 C29 C33 -168.1(3) . . . . ?
C26 C27 C28 Ce1 -65.4(2) . . . . ?
C26 C27 C28 C29 1.3(3) . . . . ?
C26 C27 C28 C32 175.7(3) . . . . ?
C27 C28 C29 Ce1 -69.6(2) . . . . ?
C27 C28 C29 C25 -1.5(3) . . . . ?
C27 C28 C29 C33 167.5(3) . . . . ?
C29 C25 C26 Ce1 -71.7(2) . . . . ?
C29 C25 C26 C27 -0.4(3) . . . . ?
C29 C25 C26 C30 172.4(3) . . . . ?
C30 C26 C27 Ce1 120.5(3) . . . . ?
C30 C26 C27 C28 -173.1(3) . . . . ?
C30 C26 C27 C31 -3.0(5) . . . . ?
C31 C27 C28 Ce1 124.3(3) . . . . ?
C31 C27 C28 C29 -169.0(3) . . . . ?
C31 C27 C28 C32 5.4(5) . . . . ?
C32 C28 C29 Ce1 116.0(3) . . . . ?
C32 C28 C29 C25 -175.9(3) . . . . ?
C32 C28 C29 C33 -6.9(5) . . . . ?
C35 O2 C34 C37 -7.7(4) . . . . ?
C35 C36 C37 C34 -38.3(4) . . . . ?
C36 C37 C34 O2 28.6(4) . . . . ?
C34 O2 C35 C36 -16.4(4) . . . . ?

_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 1.653
_oxdiff_exptl_absorpt_empirical_full_min 0.817
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_pla21043_refinalized
_database_code_depnum_ccdc_archive 'CCDC 2121210'
loop_
_audit_author_name
_audit_author_address
'Amy Kynman'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_audit_creation_date             2021-11-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H55 N2 Nd O, 1(C7 H8)'
_chemical_formula_sum            'C45 H63 N2 Nd O'
_chemical_formula_weight         792.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Nd C25 H25 O1 N2'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   13.1816(2)
_cell_length_b                   22.1050(2)
_cell_length_c                   15.5529(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.9380(10)
_cell_angle_gamma                90
_cell_volume                     4173.45(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36361
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      76.0960
_cell_measurement_theta_min      3.6400
_shelx_estimated_absorpt_T_max   0.779
_shelx_estimated_absorpt_T_min   0.455
_exptl_absorpt_coefficient_mu    9.732
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.288
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -10 5 0.0433
5 10 -5 0.0433
6 -2 4 0.0401
-6 2 -4 0.0401
5 -7 -8 0.0134
-5 7 8 0.0134
0 8 -7 0.0369
6 -10 -5 0.0194
-3 -1 -7 0.0285

_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.027
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.2614 -10.4362 5.2859 -0.5902 0.1412 0.7948
5.2614 10.4362 -5.2859 0.5902 -0.1412 -0.7948
5.8989 -1.8095 3.9104 0.8342 -0.2005 0.5138
-5.8989 1.8095 -3.9104 -0.8342 0.2005 -0.5138
4.9661 -7.2947 -8.1961 -0.1289 -0.9802 -0.1503
-4.9661 7.2947 8.1961 0.1289 0.9802 0.1503
-0.0814 8.4442 -7.4807 -0.1938 -0.0365 -0.9804
5.8966 -9.6088 -5.2632 0.0770 -0.9757 0.2049
-2.9711 -0.5359 -7.3420 -0.7723 -0.2285 -0.5928

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            85278
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.797
_diffrn_reflns_theta_min         3.641
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -32.00   0.50    1.26    --  -47.70 -60.00 -16.00  174
  2  ω    -24.00  64.00   0.50    1.26    --   47.70 -60.00 -16.00  176
  3  ω     32.00 119.00   0.50    1.26    --   47.70  60.00 123.00  174
  4  ω    -70.00 -14.00   0.50    5.06    --  -86.25  60.00 123.00  112
  5  ω   -158.00 -70.00   0.50    5.06    --  -86.25 -60.00 -16.00  176
  6  ω     92.00 178.00   0.50    5.06    --  107.75  60.00 123.00  172
  7  ω     36.00  71.00   0.50    5.06    --  107.75 -60.00 -16.00   70
  8  ω   -119.00 -87.00   0.50    1.26    --  -47.70-125.00  90.00   64
  9  ω    -64.00  24.00   0.50    1.26    --  -47.70  60.00 123.00  176
 10  ω    -22.00  28.00   0.50    1.26    --  -47.70  19.00  60.00  100
 11  ω   -119.00 -87.00   0.50    1.26    --  -47.70-125.00 150.00   64
 12  ω    -27.00  24.00   0.50    1.26    --   47.70 -19.00-120.00  102
 13  ω     34.00  95.00   0.50    1.26    --   47.70-125.00-150.00  122
 14  ω    -27.00  24.00   0.50    1.26    --   47.70 -19.00   0.00  102
 15  ω     82.00 120.00   0.50    1.26    --   47.70  57.00 -60.00   76
 16  ω    -71.00 -13.00   0.50    5.06    --  -86.25  61.00 -60.00  116
 17  ω    -71.00 -13.00   0.50    5.06    --  -86.25  61.00-180.00  116
 18  ω     35.00 106.00   0.50    5.06    --  107.75 -94.00  90.00  142
 19  ω     35.00 106.00   0.50    5.06    --  107.75 -94.00-120.00  142
 20  ω     94.00 178.00   0.50    5.06    --  107.75  15.00 120.00  168
 21  ω     95.00 178.00   0.50    5.06    --  107.75 125.00 -60.00  166
 22  ω     35.00 106.00   0.50    5.06    --  107.75 -96.00  43.67  142
 23  ω     91.00 178.00   0.50    5.06    --  107.75  61.00  37.60  174
 24  ω     45.00  70.00   0.50    5.06    --  107.75 -61.00 120.00   50
 25  ω     36.00  73.00   0.50    5.06    --  107.75 -61.00-120.00   74
 26  ω     35.00 104.00   0.50    5.06    --  107.75 -94.00   0.00  138
 27  ω    101.00 152.00   0.50    5.06    --  107.75  44.00-174.91  102
 28  ω     62.00 103.00   0.50    5.06    --  107.75 -94.00  60.00   82
 29  ω     43.00  97.00   0.50    5.06    --  107.75 -94.00 150.00  108
 30  ω     80.00 106.00   0.50    5.06    --  107.75 -94.00-180.00   52
 31  ω     36.00  73.00   0.50    5.06    --  107.75-106.00 -94.87   74
 32  ω     79.00 107.00   0.50    5.06    --  107.75-106.00 -94.87   56
 33  ω     68.00 111.00   0.50    5.06    --  107.75-125.00 -30.00   86
 34  ω     45.00 106.00   0.50    5.06    --  107.75-102.00 -29.29  122
 35  ω     95.00 167.00   0.50    5.06    --  107.75  44.00   9.89  144
 36  ω     96.00 123.00   0.50    5.06    --  107.75  45.00 -60.00   54
 37  ω     56.00 104.00   0.50    5.06    --  107.75 -94.00 -30.00   96
 38  ω     35.00 106.00   0.50    5.06    --  107.75 -94.00 120.00  142
 39  ω    152.00 178.00   0.50    5.06    --  107.75  45.00  60.00   52
 40  ω     96.00 177.00   0.50    5.06    --  107.75  61.00-150.00  162
 41  ω     39.00  66.00   0.50    5.06    --  107.75-125.00 -30.00   54
 42  ω     95.00 135.00   0.50    5.06    --  107.75  45.00  60.00   80
 43  ω     35.00  60.00   0.50    5.06    --  107.75 -61.00 -30.00   50
 44  ω     35.00  73.00   0.50    5.06    --  107.75-104.00-168.07   76
 45  ω     81.00 107.00   0.50    5.06    --  107.75-104.00-168.07   52
 46  ω     61.00 108.00   0.50    5.06    --  107.75-125.00 -90.00   94
 47  ω    103.00 133.00   0.50    5.06    --  107.75  77.00 -60.00   60
 48  ω    142.00 168.00   0.50    5.06    --  107.75  77.00 -60.00   52
 49  ω     43.00  97.00   0.50    5.06    --  107.75 -94.00 -90.00  108
 50  ω     36.00  73.00   0.50    5.06    --  107.75 -61.00-180.00   74
 51  ω     69.00 112.00   0.50    5.06    --  107.75-125.00  60.00   86
 52  ω     96.00 126.00   0.50    5.06    --  107.75 125.00-150.00   60
 53  ω    137.00 163.00   0.50    5.06    --  107.75 125.00-150.00   52
 54  ω     97.00 147.00   0.50    5.06    --  107.75 125.00  60.00  100
 55  ω    104.00 156.00   0.50    5.06    --  107.75  77.00   0.00  104
 56  ω     35.00  87.00   0.50    5.06    --  107.75-125.00-120.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1121458000
_diffrn_orient_matrix_UB_12      0.0292223000
_diffrn_orient_matrix_UB_13      0.0576698000
_diffrn_orient_matrix_UB_21      -0.0552593000
_diffrn_orient_matrix_UB_22      0.0399402000
_diffrn_orient_matrix_UB_23      0.0505635000
_diffrn_orient_matrix_UB_31      0.0220553000
_diffrn_orient_matrix_UB_32      -0.0490920000
_diffrn_orient_matrix_UB_33      0.0753979000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8258
_reflns_number_total             8821
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.590
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         8821
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+5.7947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0795
_refine_special_details          
'SADI and RIGU restraints on disordered toluene refinement'
_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
 C017-C018 \\sim C43-C0
 with sigma of 0.02
 C017-C01A \\sim C43-C39
 with sigma of 0.02
 C018-C01C \\sim C0-C01D
 with sigma of 0.02
 C019-C01C \\sim C40-C01D
 with sigma of 0.04
 C01A-C01B \\sim C39-C42
 with sigma of 0.04
 C019-C01A \\sim C40-C39
 with sigma of 0.02
 C019-C01B \\sim C40-C42
 with sigma of 0.02
 C019-C41 \\sim C40-C1A
 with sigma of 0.02
 C01B-C01C \\sim C42-C01D
 with sigma of 0.02
 C01A-C41 \\sim C39-C1A
 with sigma of 0.04
 C017-C019 \\sim C43-C40
 with sigma of 0.04
 C017-C01C \\sim C43-C01D
 with sigma of 0.04
 C01B-C41 \\sim C42-C1A
 with sigma of 0.04
 C018-C01A \\sim C0-C39
 with sigma of 0.04
 C018-C01B \\sim C0-C42
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C017, C0, C018, C43, C01A, C39, C40, C1A, C41, C019, C01B, C42, C01D, C01C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C42)=Sof(H42)=Sof(C01D)=Sof(H01D)=Sof(C0)=Sof(H0)=Sof(C43)=Sof(H43)=
 Sof(C39)=Sof(H39)=Sof(C40)=Sof(C1A)=Sof(H1Aa)=Sof(H1Ab)=Sof(H1Ac)=1-FVAR(1)
 Sof(C017)=Sof(H017)=Sof(C018)=Sof(H018)=Sof(C019)=Sof(C01A)=Sof(H01A)=
 Sof(C01B)=Sof(H01B)=Sof(C01C)=Sof(H01C)=Sof(C41)=Sof(H41a)=Sof(H41b)=Sof(H41c)=
 FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C18(H18)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C5(H5), C3(H3), C21(H21), C16(H16), C30(H30), C017(H017),
 C018(H018), C01A(H01A), C01B(H01B), C01C(H01C), C42(H42), C01D(H01D), C0(H0),
 C43(H43), C39(H39)
5.c Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C10(H10a,H10b,H10c), C29(H29a,H29b,H29c), C27(H27a,H27b,
 H27c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C12(H12a,H12b,H12c), C13(H13a,H13b,
 H13c), C20(H20a,H20b,H20c), C19(H19a,H19b,H19c), C28(H28a,H28b,H28c), C37(H37a,
 H37b,H37c), C36(H36a,H36b,H36c), C14(H14a,H14b,H14c), C35(H35a,H35b,H35c),
 C38(H38a,H38b,H38c), C41(H41a,H41b,H41c), C1A(H1Aa,H1Ab,H1Ac)
;
_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
Nd1 Nd 0.74667(2) 0.60685(2) 0.75594(2) 0.02077(5) Uani 1 1 d . . . . .
O1 O 0.66789(14) 0.51539(9) 0.75149(13) 0.0226(4) Uani 1 1 d . . . . .
N1 N 0.49585(18) 0.56274(10) 0.59118(15) 0.0219(4) Uani 1 1 d . . . . .
N2 N 0.55824(19) 0.61573(11) 0.50739(16) 0.0243(5) Uani 1 1 d . . . . .
C24 C 0.6003(2) 0.69342(13) 0.7738(2) 0.0266(6) Uani 1 1 d . . . . .
C6 C 0.4766(2) 0.53402(12) 0.66645(18) 0.0221(5) Uani 1 1 d . . . . .
C15 C 0.4221(2) 0.55643(14) 0.49932(19) 0.0268(6) Uani 1 1 d . . . . .
H15 H 0.356542 0.532956 0.477600 0.032 Uiso 1 1 calc R U . . .
C2 C 0.5342(2) 0.47039(13) 0.80340(18) 0.0238(5) Uani 1 1 d . . . . .
C5 C 0.3688(2) 0.53336(13) 0.66077(19) 0.0243(5) Uani 1 1 d . . . . .
H5 H 0.313575 0.554734 0.611709 0.029 Uiso 1 1 calc R U . . .
C17 C 0.5819(2) 0.59964(12) 0.59735(19) 0.0226(5) Uani 1 1 d . . . . .
C22 C 0.7452(2) 0.66758(14) 0.9099(2) 0.0286(6) Uani 1 1 d . . . . .
C3 C 0.4242(2) 0.46981(13) 0.79398(19) 0.0254(6) Uani 1 1 d . . . . .
H3 H 0.405545 0.446126 0.836671 0.030 Uiso 1 1 calc R U . . .
C25 C 0.6946(2) 0.72603(13) 0.7772(2) 0.0276(6) Uani 1 1 d . . . . .
C23 C 0.6315(2) 0.65743(13) 0.8561(2) 0.0276(6) Uani 1 1 d . . . . .
C1 C 0.5636(2) 0.50684(12) 0.74123(18) 0.0217(5) Uani 1 1 d . . . . .
C21 C 0.7829(2) 0.71020(13) 0.8607(2) 0.0281(6) Uani 1 1 d . . . . .
H21 H 0.855815 0.725555 0.880863 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3402(2) 0.50209(13) 0.7254(2) 0.0253(6) Uani 1 1 d . . . . .
C32 C 0.9469(2) 0.55256(14) 0.8006(2) 0.0276(6) Uani 1 1 d . . . . .
C11 C 0.2228(2) 0.50631(15) 0.7225(2) 0.0303(6) Uani 1 1 d . . . . .
C7 C 0.6227(2) 0.43270(14) 0.8795(2) 0.0269(6) Uani 1 1 d . . . . .
C31 C 0.8905(2) 0.53805(14) 0.7057(2) 0.0289(6) Uani 1 1 d . . . . .
C33 C 0.9711(2) 0.61567(14) 0.8078(2) 0.0305(6) Uani 1 1 d . . . . .
C34 C 0.9273(2) 0.64009(15) 0.7163(2) 0.0346(7) Uani 1 1 d . . . . .
C16 C 0.4613(2) 0.58994(14) 0.4469(2) 0.0273(6) Uani 1 1 d . . . . .
H16 H 0.428650 0.594908 0.381056 0.033 Uiso 1 1 calc R U . . .
C18 C 0.6238(2) 0.65948(13) 0.4796(2) 0.0282(6) Uani 1 1 d . . . . .
H18 H 0.690507 0.670052 0.536321 0.034 Uiso 1 1 calc R U . . .
C26 C 0.8117(3) 0.64262(16) 1.0053(2) 0.0385(7) Uani 1 1 d . . . . .
H26A H 0.807404 0.598348 1.003491 0.058 Uiso 1 1 calc R U . . .
H26B H 0.782261 0.658028 1.050029 0.058 Uiso 1 1 calc R U . . .
H26C H 0.888674 0.655208 1.024573 0.058 Uiso 1 1 calc R U . . .
C30 C 0.8779(2) 0.59220(16) 0.6544(2) 0.0336(7) Uani 1 1 d . . . . .
H30 H 0.841745 0.595759 0.588538 0.040 Uiso 1 1 calc R U . . .
C10 C 0.6785(3) 0.38970(15) 0.8334(2) 0.0350(7) Uani 1 1 d . . . . .
H10A H 0.736171 0.366531 0.881849 0.052 Uiso 1 1 calc R U . . .
H10B H 0.711448 0.413345 0.797602 0.052 Uiso 1 1 calc R U . . .
H10C H 0.623583 0.361849 0.791547 0.052 Uiso 1 1 calc R U . . .
C29 C 0.6971(3) 0.77333(15) 0.7084(2) 0.0371(7) Uani 1 1 d . . . . .
H29A H 0.772029 0.789414 0.727683 0.056 Uiso 1 1 calc R U . . .
H29B H 0.646464 0.806229 0.706490 0.056 Uiso 1 1 calc R U . . .
H29C H 0.674545 0.755126 0.646254 0.056 Uiso 1 1 calc R U . . .
C27 C 0.5533(3) 0.62261(15) 0.8862(2) 0.0354(7) Uani 1 1 d . . . . .
H27A H 0.500485 0.600809 0.832513 0.053 Uiso 1 1 calc R U . . .
H27B H 0.513589 0.650653 0.910763 0.053 Uiso 1 1 calc R U . . .
H27C H 0.594682 0.593604 0.934882 0.053 Uiso 1 1 calc R U . . .
C8 C 0.5735(3) 0.39356(16) 0.9354(2) 0.0396(8) Uani 1 1 d . . . . .
H8A H 0.517368 0.366557 0.892757 0.059 Uiso 1 1 calc R U . . .
H8B H 0.539692 0.419763 0.967701 0.059 Uiso 1 1 calc R U . . .
H8C H 0.631941 0.369418 0.981337 0.059 Uiso 1 1 calc R U . . .
C9 C 0.7092(3) 0.47368(15) 0.9499(2) 0.0340(7) Uani 1 1 d . . . . .
H9A H 0.765260 0.448705 0.996649 0.051 Uiso 1 1 calc R U . . .
H9B H 0.673558 0.499690 0.980973 0.051 Uiso 1 1 calc R U . . .
H9C H 0.744007 0.498843 0.917280 0.051 Uiso 1 1 calc R U . . .
C12 C 0.1367(2) 0.50245(18) 0.6220(2) 0.0403(8) Uani 1 1 d . . . . .
H12A H 0.147861 0.535876 0.585186 0.060 Uiso 1 1 calc R U . . .
H12B H 0.062668 0.505155 0.622312 0.060 Uiso 1 1 calc R U . . .
H12C H 0.144682 0.463849 0.594234 0.060 Uiso 1 1 calc R U . . .
C13 C 0.2112(3) 0.56839(17) 0.7634(3) 0.0417(8) Uani 1 1 d . . . . .
H13A H 0.264466 0.571205 0.828140 0.063 Uiso 1 1 calc R U . . .
H13B H 0.136366 0.572633 0.761604 0.063 Uiso 1 1 calc R U . . .
H13C H 0.225303 0.600698 0.726344 0.063 Uiso 1 1 calc R U . . .
C20 C 0.6624(3) 0.63200(17) 0.4077(2) 0.0386(7) Uani 1 1 d . . . . .
H20A H 0.703844 0.594840 0.432943 0.058 Uiso 1 1 calc R U . . .
H20B H 0.709792 0.660950 0.393222 0.058 Uiso 1 1 calc R U . . .
H20C H 0.598284 0.622543 0.350650 0.058 Uiso 1 1 calc R U . . .
C19 C 0.5578(3) 0.71705(16) 0.4435(3) 0.0421(8) Uani 1 1 d . . . . .
H19A H 0.494841 0.708307 0.385214 0.063 Uiso 1 1 calc R U . . .
H19B H 0.604745 0.747624 0.431832 0.063 Uiso 1 1 calc R U . . .
H19C H 0.531114 0.732323 0.490045 0.063 Uiso 1 1 calc R U . . .
C28 C 0.4852(2) 0.70194(15) 0.7028(2) 0.0352(7) Uani 1 1 d . . . . .
H28A H 0.487788 0.714494 0.643257 0.053 Uiso 1 1 calc R U . . .
H28B H 0.447951 0.733145 0.724534 0.053 Uiso 1 1 calc R U . . .
H28C H 0.444654 0.663752 0.694226 0.053 Uiso 1 1 calc R U . . .
C37 C 1.0435(3) 0.64857(18) 0.8946(3) 0.0447(9) Uani 1 1 d . . . . .
H37A H 1.028279 0.692060 0.886504 0.067 Uiso 1 1 calc R U . . .
H37B H 1.120952 0.641185 0.905845 0.067 Uiso 1 1 calc R U . . .
H37C H 1.028483 0.633935 0.947913 0.067 Uiso 1 1 calc R U . . .
C36 C 0.9781(3) 0.50914(17) 0.8806(2) 0.0405(8) Uani 1 1 d . . . . .
H36A H 0.971691 0.529196 0.934475 0.061 Uiso 1 1 calc R U . . .
H36B H 1.054297 0.495753 0.897175 0.061 Uiso 1 1 calc R U . . .
H36C H 0.928836 0.474058 0.862635 0.061 Uiso 1 1 calc R U . . .
C14 C 0.1984(3) 0.45679(17) 0.7798(3) 0.0405(8) Uani 1 1 d . . . . .
H14A H 0.209653 0.417110 0.756849 0.061 Uiso 1 1 calc R U . . .
H14B H 0.121834 0.460281 0.773933 0.061 Uiso 1 1 calc R U . . .
H14C H 0.247953 0.461126 0.845529 0.061 Uiso 1 1 calc R U . . .
C35 C 0.8540(3) 0.47599(17) 0.6669(3) 0.0445(9) Uani 1 1 d . . . . .
H35A H 0.788688 0.464313 0.678465 0.067 Uiso 1 1 calc R U . . .
H35B H 0.913429 0.446978 0.697282 0.067 Uiso 1 1 calc R U . . .
H35C H 0.835947 0.476155 0.599504 0.067 Uiso 1 1 calc R U . . .
C38 C 0.9406(3) 0.70389(19) 0.6887(3) 0.0561(11) Uani 1 1 d . . . . .
H38A H 0.884754 0.712221 0.626287 0.084 Uiso 1 1 calc R U . . .
H38B H 1.014165 0.708845 0.688062 0.084 Uiso 1 1 calc R U . . .
H38C H 0.931430 0.732162 0.733667 0.084 Uiso 1 1 calc R U . . .
C017 C 0.9943(10) 0.3406(7) 0.5716(12) 0.052(3) Uani 0.45(3) 1 d D . P A 1
H017 H 1.069252 0.351976 0.589353 0.062 Uiso 0.45(3) 1 calc R U P A 1
C018 C 0.9273(12) 0.3344(16) 0.4790(12) 0.067(5) Uani 0.45(3) 1 d D . P A 1
H018 H 0.954803 0.343458 0.432343 0.081 Uiso 0.45(3) 1 calc R U P A 1
C019 C 0.8452(13) 0.3107(8) 0.6159(9) 0.053(4) Uani 0.45(3) 1 d D . P A 1
C01A C 0.9520(13) 0.3301(7) 0.6393(11) 0.050(3) Uani 0.45(3) 1 d D . P A 1
H01A H 0.997704 0.336445 0.703111 0.060 Uiso 0.45(3) 1 calc R U P A 1
C01B C 0.7808(11) 0.3035(9) 0.5224(9) 0.062(4) Uani 0.45(3) 1 d D . P A 1
H01B H 0.706865 0.290188 0.504837 0.074 Uiso 0.45(3) 1 calc R U P A 1
C01C C 0.8194(12) 0.3149(11) 0.4532(11) 0.066(5) Uani 0.45(3) 1 d D . P A 1
H01C H 0.772958 0.309577 0.389321 0.080 Uiso 0.45(3) 1 calc R U P A 1
C41 C 0.8008(14) 0.2995(8) 0.6896(10) 0.072(5) Uani 0.45(3) 1 d D . P A 1
H41A H 0.856460 0.310648 0.750801 0.108 Uiso 0.45(3) 1 calc R U P A 1
H41B H 0.782281 0.256589 0.689798 0.108 Uiso 0.45(3) 1 calc R U P A 1
H41C H 0.734441 0.324028 0.676500 0.108 Uiso 0.45(3) 1 calc R U P A 1
C42 C 0.7727(12) 0.2769(10) 0.5056(13) 0.100(5) Uani 0.55(3) 1 d D . P A 2
H42 H 0.706507 0.254444 0.477411 0.120 Uiso 0.55(3) 1 calc R U P A 2
C01D C 0.8268(16) 0.2961(11) 0.4508(12) 0.100(7) Uani 0.55(3) 1 d D . P A 2
H01D H 0.798739 0.286517 0.386133 0.120 Uiso 0.55(3) 1 calc R U P A 2
C0 C 0.9228(19) 0.3296(16) 0.4907(13) 0.097(7) Uani 0.55(3) 1 d D . P A 2
H0 H 0.960512 0.343773 0.453545 0.117 Uiso 0.55(3) 1 calc R U P A 2
C43 C 0.9627(18) 0.3421(7) 0.5845(13) 0.081(4) Uani 0.55(3) 1 d D . P A 2
H43 H 1.028850 0.364521 0.613068 0.098 Uiso 0.55(3) 1 calc R U P A 2
C39 C 0.906(2) 0.3217(7) 0.6371(10) 0.081(5) Uani 0.55(3) 1 d D . P A 2
H39 H 0.934489 0.330788 0.701967 0.097 Uiso 0.55(3) 1 calc R U P A 2
C40 C 0.8107(18) 0.2890(11) 0.5997(14) 0.097(5) Uani 0.55(3) 1 d D . P A 2
C1A C 0.755(2) 0.2652(15) 0.6604(19) 0.159(11) Uani 0.55(3) 1 d D . P A 2
H1AA H 0.675255 0.264195 0.624768 0.238 Uiso 0.55(3) 1 calc R U P A 2
H1AB H 0.771962 0.291576 0.714813 0.238 Uiso 0.55(3) 1 calc R U P A 2
H1AC H 0.781703 0.224191 0.681189 0.238 Uiso 0.55(3) 1 calc R U 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
Nd1 O1 2.2616(18) . ?
Nd1 C24 2.807(3) . ?
Nd1 C17 2.579(3) . ?
Nd1 C22 2.752(3) . ?
Nd1 C25 2.774(3) . ?
Nd1 C23 2.798(3) . ?
Nd1 C21 2.738(3) . ?
Nd1 C32 2.732(3) . ?
Nd1 C31 2.769(3) . ?
Nd1 C33 2.753(3) . ?
Nd1 C34 2.781(3) . ?
Nd1 C30 2.778(3) . ?
O1 C1 1.334(3) . ?
N1 C6 1.438(3) . ?
N1 C15 1.387(3) . ?
N1 C17 1.369(3) . ?
N2 C17 1.357(4) . ?
N2 C16 1.380(4) . ?
N2 C18 1.470(4) . ?
C24 C25 1.420(4) . ?
C24 C23 1.425(4) . ?
C24 C28 1.500(4) . ?
C6 C5 1.389(4) . ?
C6 C1 1.410(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.345(4) . ?
C2 C3 1.400(4) . ?
C2 C1 1.424(4) . ?
C2 C7 1.542(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.387(4) . ?
C22 C23 1.421(4) . ?
C22 C21 1.420(4) . ?
C22 C26 1.503(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(4) . ?
C25 C21 1.410(4) . ?
C25 C29 1.505(4) . ?
C23 C27 1.500(4) . ?
C21 H21 0.9500 . ?
C4 C11 1.535(4) . ?
C32 C31 1.407(4) . ?
C32 C33 1.426(4) . ?
C32 C36 1.497(4) . ?
C11 C12 1.535(4) . ?
C11 C13 1.545(5) . ?
C11 C14 1.523(4) . ?
C7 C10 1.540(4) . ?
C7 C8 1.538(4) . ?
C7 C9 1.532(4) . ?
C31 C30 1.412(5) . ?
C31 C35 1.501(4) . ?
C33 C34 1.417(5) . ?
C33 C37 1.502(4) . ?
C34 C30 1.409(5) . ?
C34 C38 1.504(5) . ?
C16 H16 0.9500 . ?
C18 H18 1.0000 . ?
C18 C20 1.524(4) . ?
C18 C19 1.521(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C30 H30 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C017 H017 0.9500 . ?
C017 C018 1.372(14) . ?
C017 C01A 1.390(14) . ?
C018 H018 0.9500 . ?
C018 C01C 1.387(13) . ?
C019 C01A 1.378(14) . ?
C019 C01B 1.378(15) . ?
C019 C41 1.497(12) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01C 1.381(13) . ?
C01C H01C 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C01D 1.375(14) . ?
C42 C40 1.376(16) . ?
C01D H01D 0.9500 . ?
C01D C0 1.386(15) . ?
C0 H0 0.9500 . ?
C0 C43 1.373(14) . ?
C43 H43 0.9500 . ?
C43 C39 1.380(15) . ?
C39 H39 0.9500 . ?
C39 C40 1.369(16) . ?
C40 C1A 1.497(14) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 C24 106.69(8) . . ?
O1 Nd1 C17 73.14(8) . . ?
O1 Nd1 C22 107.68(8) . . ?
O1 Nd1 C25 136.09(8) . . ?
O1 Nd1 C23 91.83(8) . . ?
O1 Nd1 C21 137.35(8) . . ?
O1 Nd1 C32 90.10(8) . . ?
O1 Nd1 C31 81.78(8) . . ?
O1 Nd1 C33 120.03(8) . . ?
O1 Nd1 C34 130.70(8) . . ?
O1 Nd1 C30 104.98(9) . . ?
C17 Nd1 C24 77.37(8) . . ?
C17 Nd1 C22 124.98(8) . . ?
C17 Nd1 C25 90.98(9) . . ?
C17 Nd1 C23 96.87(8) . . ?
C17 Nd1 C21 120.48(9) . . ?
C17 Nd1 C32 125.91(8) . . ?
C17 Nd1 C31 96.34(8) . . ?
C17 Nd1 C33 133.87(9) . . ?
C17 Nd1 C34 106.23(9) . . ?
C17 Nd1 C30 85.88(9) . . ?
C22 Nd1 C24 48.94(9) . . ?
C22 Nd1 C25 49.25(9) . . ?
C22 Nd1 C23 29.66(9) . . ?
C22 Nd1 C31 138.67(9) . . ?
C22 Nd1 C33 94.68(9) . . ?
C22 Nd1 C34 111.15(10) . . ?
C22 Nd1 C30 140.22(10) . . ?
C25 Nd1 C24 29.47(8) . . ?
C25 Nd1 C23 48.78(8) . . ?
C25 Nd1 C34 92.78(9) . . ?
C25 Nd1 C30 114.59(9) . . ?
C23 Nd1 C24 29.46(9) . . ?
C21 Nd1 C24 48.66(8) . . ?
C21 Nd1 C22 29.97(9) . . ?
C21 Nd1 C25 29.63(9) . . ?
C21 Nd1 C23 48.82(8) . . ?
C21 Nd1 C31 130.27(9) . . ?
C21 Nd1 C33 81.27(9) . . ?
C21 Nd1 C34 86.88(9) . . ?
C21 Nd1 C30 115.65(9) . . ?
C32 Nd1 C24 155.19(9) . . ?
C32 Nd1 C22 109.07(9) . . ?
C32 Nd1 C25 130.27(9) . . ?
C32 Nd1 C23 135.58(9) . . ?
C32 Nd1 C21 106.74(9) . . ?
C32 Nd1 C31 29.62(9) . . ?
C32 Nd1 C33 30.13(9) . . ?
C32 Nd1 C34 49.18(9) . . ?
C32 Nd1 C30 48.66(9) . . ?
C31 Nd1 C24 167.08(9) . . ?
C31 Nd1 C25 141.57(9) . . ?
C31 Nd1 C23 162.97(9) . . ?
C31 Nd1 C34 48.96(9) . . ?
C31 Nd1 C30 29.50(9) . . ?
C33 Nd1 C24 128.63(9) . . ?
C33 Nd1 C25 100.68(9) . . ?
C33 Nd1 C23 124.25(9) . . ?
C33 Nd1 C31 49.17(9) . . ?
C33 Nd1 C34 29.67(10) . . ?
C33 Nd1 C30 48.63(9) . . ?
C34 Nd1 C24 121.52(9) . . ?
C34 Nd1 C23 135.66(10) . . ?
C30 Nd1 C24 137.73(9) . . ?
C30 Nd1 C23 163.01(10) . . ?
C30 Nd1 C34 29.36(10) . . ?
C1 O1 Nd1 124.74(17) . . ?
C15 N1 C6 121.3(2) . . ?
C17 N1 C6 127.6(2) . . ?
C17 N1 C15 111.2(2) . . ?
C17 N2 C16 112.0(2) . . ?
C17 N2 C18 123.4(2) . . ?
C16 N2 C18 124.5(2) . . ?
C25 C24 Nd1 73.99(16) . . ?
C25 C24 C23 107.9(3) . . ?
C25 C24 C28 125.7(3) . . ?
C23 C24 Nd1 74.90(15) . . ?
C23 C24 C28 125.9(3) . . ?
C28 C24 Nd1 123.35(19) . . ?
C5 C6 N1 117.0(2) . . ?
C5 C6 C1 122.1(2) . . ?
C1 C6 N1 121.0(2) . . ?
N1 C15 H15 126.6 . . ?
C16 C15 N1 106.8(2) . . ?
C16 C15 H15 126.6 . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 C7 121.2(2) . . ?
C1 C2 C7 120.2(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.4 . . ?
N1 C17 Nd1 118.02(18) . . ?
N2 C17 Nd1 137.65(19) . . ?
N2 C17 N1 103.5(2) . . ?
C23 C22 Nd1 76.95(16) . . ?
C23 C22 C26 126.8(3) . . ?
C21 C22 Nd1 74.46(16) . . ?
C21 C22 C23 107.3(3) . . ?
C21 C22 C26 125.7(3) . . ?
C26 C22 Nd1 118.7(2) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 C2 123.7(3) . . ?
C4 C3 H3 118.1 . . ?
C24 C25 Nd1 76.54(16) . . ?
C24 C25 C29 126.0(3) . . ?
C21 C25 Nd1 73.75(17) . . ?
C21 C25 C24 107.7(3) . . ?
C21 C25 C29 126.0(3) . . ?
C29 C25 Nd1 119.99(19) . . ?
C24 C23 Nd1 75.64(15) . . ?
C24 C23 C27 125.0(3) . . ?
C22 C23 Nd1 73.40(16) . . ?
C22 C23 C24 108.1(3) . . ?
C22 C23 C27 126.4(3) . . ?
C27 C23 Nd1 123.82(19) . . ?
O1 C1 C6 120.5(2) . . ?
O1 C1 C2 122.7(2) . . ?
C6 C1 C2 116.9(2) . . ?
Nd1 C21 H21 114.4 . . ?
C22 C21 Nd1 75.56(16) . . ?
C22 C21 H21 125.5 . . ?
C25 C21 Nd1 76.62(17) . . ?
C25 C21 C22 109.0(3) . . ?
C25 C21 H21 125.5 . . ?
C5 C4 C3 116.7(2) . . ?
C5 C4 C11 120.3(3) . . ?
C3 C4 C11 122.9(3) . . ?
C31 C32 Nd1 76.66(16) . . ?
C31 C32 C33 108.4(3) . . ?
C31 C32 C36 126.0(3) . . ?
C33 C32 Nd1 75.75(16) . . ?
C33 C32 C36 125.6(3) . . ?
C36 C32 Nd1 114.73(19) . . ?
C4 C11 C13 107.6(2) . . ?
C12 C11 C4 111.3(2) . . ?
C12 C11 C13 108.4(3) . . ?
C14 C11 C4 112.3(3) . . ?
C14 C11 C12 108.4(3) . . ?
C14 C11 C13 108.7(3) . . ?
C10 C7 C2 109.4(2) . . ?
C8 C7 C2 112.2(2) . . ?
C8 C7 C10 107.4(3) . . ?
C9 C7 C2 111.0(2) . . ?
C9 C7 C10 109.9(2) . . ?
C9 C7 C8 106.8(2) . . ?
C32 C31 Nd1 73.72(16) . . ?
C32 C31 C30 107.3(3) . . ?
C32 C31 C35 125.9(3) . . ?
C30 C31 Nd1 75.59(16) . . ?
C30 C31 C35 126.8(3) . . ?
C35 C31 Nd1 117.93(18) . . ?
C32 C33 Nd1 74.12(16) . . ?
C32 C33 C37 126.0(3) . . ?
C34 C33 Nd1 76.26(16) . . ?
C34 C33 C32 107.6(3) . . ?
C34 C33 C37 125.8(3) . . ?
C37 C33 Nd1 122.1(2) . . ?
C33 C34 Nd1 74.07(16) . . ?
C33 C34 C38 126.7(3) . . ?
C30 C34 Nd1 75.21(16) . . ?
C30 C34 C33 107.4(3) . . ?
C30 C34 C38 125.7(3) . . ?
C38 C34 Nd1 121.1(2) . . ?
N2 C16 H16 126.7 . . ?
C15 C16 N2 106.7(2) . . ?
C15 C16 H16 126.7 . . ?
N2 C18 H18 108.1 . . ?
N2 C18 C20 110.8(2) . . ?
N2 C18 C19 110.0(2) . . ?
C20 C18 H18 108.1 . . ?
C19 C18 H18 108.1 . . ?
C19 C18 C20 111.6(3) . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Nd1 C30 H30 116.2 . . ?
C31 C30 Nd1 74.91(16) . . ?
C31 C30 H30 125.4 . . ?
C34 C30 Nd1 75.43(16) . . ?
C34 C30 C31 109.2(3) . . ?
C34 C30 H30 125.4 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C018 C017 H017 120.2 . . ?
C018 C017 C01A 119.6(11) . . ?
C01A C017 H017 120.2 . . ?
C017 C018 H018 119.9 . . ?
C017 C018 C01C 120.1(13) . . ?
C01C C018 H018 119.9 . . ?
C01A C019 C01B 117.4(11) . . ?
C01A C019 C41 120.9(13) . . ?
C01B C019 C41 121.6(12) . . ?
C017 C01A H01A 119.2 . . ?
C019 C01A C017 121.5(12) . . ?
C019 C01A H01A 119.2 . . ?
C019 C01B H01B 118.7 . . ?
C019 C01B C01C 122.6(12) . . ?
C01C C01B H01B 118.7 . . ?
C018 C01C H01C 120.7 . . ?
C01B C01C C018 118.7(13) . . ?
C01B C01C H01C 120.7 . . ?
C019 C41 H41A 109.5 . . ?
C019 C41 H41B 109.5 . . ?
C019 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C01D C42 H42 118.7 . . ?
C40 C42 H42 118.7 . . ?
C40 C42 C01D 122.6(14) . . ?
C42 C01D H01D 120.3 . . ?
C42 C01D C0 119.4(14) . . ?
C0 C01D H01D 120.3 . . ?
C01D C0 H0 120.4 . . ?
C43 C0 C01D 119.2(14) . . ?
C43 C0 H0 120.4 . . ?
C0 C43 H43 120.2 . . ?
C0 C43 C39 119.6(13) . . ?
C39 C43 H43 120.2 . . ?
C43 C39 H39 118.7 . . ?
C40 C39 C43 122.6(13) . . ?
C40 C39 H39 118.7 . . ?
C42 C40 C1A 122.5(16) . . ?
C39 C40 C42 116.6(13) . . ?
C39 C40 C1A 120.8(16) . . ?
C40 C1A H1AA 109.5 . . ?
C40 C1A H1AB 109.5 . . ?
C40 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O1 C1 C6 52.8(3) . . . . ?
Nd1 O1 C1 C2 -127.5(2) . . . . ?
Nd1 C24 C25 C21 -67.8(2) . . . . ?
Nd1 C24 C25 C29 117.5(3) . . . . ?
Nd1 C24 C23 C22 66.81(19) . . . . ?
Nd1 C24 C23 C27 -121.5(3) . . . . ?
Nd1 C22 C23 C24 -68.32(19) . . . . ?
Nd1 C22 C23 C27 120.1(3) . . . . ?
Nd1 C22 C21 C25 70.1(2) . . . . ?
Nd1 C25 C21 C22 -69.3(2) . . . . ?
Nd1 C32 C31 C30 68.75(19) . . . . ?
Nd1 C32 C31 C35 -113.0(3) . . . . ?
Nd1 C32 C33 C34 -69.5(2) . . . . ?
Nd1 C32 C33 C37 118.5(3) . . . . ?
Nd1 C31 C30 C34 68.3(2) . . . . ?
Nd1 C33 C34 C30 -68.4(2) . . . . ?
Nd1 C33 C34 C38 117.2(3) . . . . ?
Nd1 C34 C30 C31 -67.9(2) . . . . ?
N1 C6 C5 C4 174.1(3) . . . . ?
N1 C6 C1 O1 10.7(4) . . . . ?
N1 C6 C1 C2 -169.1(2) . . . . ?
N1 C15 C16 N2 0.4(3) . . . . ?
C24 C25 C21 Nd1 69.7(2) . . . . ?
C24 C25 C21 C22 0.3(3) . . . . ?
C6 N1 C15 C16 178.0(2) . . . . ?
C6 N1 C17 Nd1 10.8(3) . . . . ?
C6 N1 C17 N2 -178.0(2) . . . . ?
C6 C5 C4 C3 -2.2(4) . . . . ?
C6 C5 C4 C11 174.9(3) . . . . ?
C15 N1 C6 C5 -39.2(4) . . . . ?
C15 N1 C6 C1 139.6(3) . . . . ?
C15 N1 C17 Nd1 -170.88(18) . . . . ?
C15 N1 C17 N2 0.3(3) . . . . ?
C2 C3 C4 C5 3.7(4) . . . . ?
C2 C3 C4 C11 -173.3(3) . . . . ?
C5 C6 C1 O1 -170.7(3) . . . . ?
C5 C6 C1 C2 9.6(4) . . . . ?
C5 C4 C11 C12 42.7(4) . . . . ?
C5 C4 C11 C13 -76.0(3) . . . . ?
C5 C4 C11 C14 164.4(3) . . . . ?
C17 N1 C6 C5 139.0(3) . . . . ?
C17 N1 C6 C1 -42.3(4) . . . . ?
C17 N1 C15 C16 -0.4(3) . . . . ?
C17 N2 C16 C15 -0.2(3) . . . . ?
C17 N2 C18 C20 125.1(3) . . . . ?
C17 N2 C18 C19 -111.0(3) . . . . ?
C3 C2 C1 O1 172.4(3) . . . . ?
C3 C2 C1 C6 -7.9(4) . . . . ?
C3 C2 C7 C10 122.9(3) . . . . ?
C3 C2 C7 C8 3.7(4) . . . . ?
C3 C2 C7 C9 -115.7(3) . . . . ?
C3 C4 C11 C12 -140.5(3) . . . . ?
C3 C4 C11 C13 100.9(3) . . . . ?
C3 C4 C11 C14 -18.7(4) . . . . ?
C25 C24 C23 Nd1 -67.19(19) . . . . ?
C25 C24 C23 C22 -0.4(3) . . . . ?
C25 C24 C23 C27 171.3(3) . . . . ?
C23 C24 C25 Nd1 67.81(19) . . . . ?
C23 C24 C25 C21 0.0(3) . . . . ?
C23 C24 C25 C29 -174.7(3) . . . . ?
C23 C22 C21 Nd1 -70.6(2) . . . . ?
C23 C22 C21 C25 -0.5(3) . . . . ?
C1 C6 C5 C4 -4.6(4) . . . . ?
C1 C2 C3 C4 1.5(4) . . . . ?
C1 C2 C7 C10 -57.4(3) . . . . ?
C1 C2 C7 C8 -176.5(3) . . . . ?
C1 C2 C7 C9 64.1(3) . . . . ?
C21 C22 C23 Nd1 68.88(19) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C21 C22 C23 C27 -171.0(3) . . . . ?
C32 C31 C30 Nd1 -67.47(19) . . . . ?
C32 C31 C30 C34 0.8(3) . . . . ?
C32 C33 C34 Nd1 68.08(19) . . . . ?
C32 C33 C34 C30 -0.4(3) . . . . ?
C32 C33 C34 C38 -174.8(3) . . . . ?
C7 C2 C3 C4 -178.7(3) . . . . ?
C7 C2 C1 O1 -7.4(4) . . . . ?
C7 C2 C1 C6 172.3(2) . . . . ?
C31 C32 C33 Nd1 70.40(19) . . . . ?
C31 C32 C33 C34 0.9(3) . . . . ?
C31 C32 C33 C37 -171.1(3) . . . . ?
C33 C32 C31 Nd1 -69.78(19) . . . . ?
C33 C32 C31 C30 -1.0(3) . . . . ?
C33 C32 C31 C35 177.2(3) . . . . ?
C33 C34 C30 Nd1 67.7(2) . . . . ?
C33 C34 C30 C31 -0.3(3) . . . . ?
C16 N2 C17 Nd1 168.3(2) . . . . ?
C16 N2 C17 N1 -0.1(3) . . . . ?
C16 N2 C18 C20 -60.3(4) . . . . ?
C16 N2 C18 C19 63.6(4) . . . . ?
C18 N2 C17 Nd1 -16.5(4) . . . . ?
C18 N2 C17 N1 175.1(2) . . . . ?
C18 N2 C16 C15 -175.3(3) . . . . ?
C26 C22 C23 Nd1 -116.3(3) . . . . ?
C26 C22 C23 C24 175.4(3) . . . . ?
C26 C22 C23 C27 3.8(5) . . . . ?
C26 C22 C21 Nd1 114.5(3) . . . . ?
C26 C22 C21 C25 -175.4(3) . . . . ?
C29 C25 C21 Nd1 -115.6(3) . . . . ?
C29 C25 C21 C22 175.1(3) . . . . ?
C28 C24 C25 Nd1 -119.9(3) . . . . ?
C28 C24 C25 C21 172.4(3) . . . . ?
C28 C24 C25 C29 -2.4(5) . . . . ?
C28 C24 C23 Nd1 120.5(3) . . . . ?
C28 C24 C23 C22 -172.7(3) . . . . ?
C28 C24 C23 C27 -1.0(5) . . . . ?
C37 C33 C34 Nd1 -119.9(3) . . . . ?
C37 C33 C34 C30 171.7(3) . . . . ?
C37 C33 C34 C38 -2.7(5) . . . . ?
C36 C32 C31 Nd1 111.0(3) . . . . ?
C36 C32 C31 C30 179.8(3) . . . . ?
C36 C32 C31 C35 -2.0(5) . . . . ?
C36 C32 C33 Nd1 -110.4(3) . . . . ?
C36 C32 C33 C34 -180.0(3) . . . . ?
C36 C32 C33 C37 8.0(5) . . . . ?
C35 C31 C30 Nd1 114.3(3) . . . . ?
C35 C31 C30 C34 -177.4(3) . . . . ?
C38 C34 C30 Nd1 -117.9(3) . . . . ?
C38 C34 C30 C31 174.2(3) . . . . ?
C017 C018 C01C C01B 2(4) . . . . ?
C018 C017 C01A C019 3(3) . . . . ?
C019 C01B C01C C018 0(3) . . . . ?
C01A C017 C018 C01C -3(4) . . . . ?
C01A C019 C01B C01C 0(2) . . . . ?
C01B C019 C01A C017 -2(3) . . . . ?
C41 C019 C01A C017 180.0(13) . . . . ?
C41 C019 C01B C01C 178.4(16) . . . . ?
C42 C01D C0 C43 1(4) . . . . ?
C01D C42 C40 C39 0(2) . . . . ?
C01D C42 C40 C1A -176.5(17) . . . . ?
C01D C0 C43 C39 -1(4) . . . . ?
C0 C43 C39 C40 0(3) . . . . ?
C43 C39 C40 C42 0(2) . . . . ?
C43 C39 C40 C1A 176.9(15) . . . . ?
C40 C42 C01D C0 -1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.414
_oxdiff_exptl_absorpt_empirical_full_min 0.586
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_p19070_refinalised
_database_code_depnum_ccdc_archive 'CCDC 2121215'
loop_
_audit_author_name
_audit_author_address
'Amy Kynman'
;UC Berkeley
United States of America
;
_audit_update_record             
;
2022-01-04 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_audit_creation_date             2021-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1-Ce
_chemical_formula_moiety         'C38 H55 Ce N2 O'
_chemical_formula_sum            'C38 H55 Ce N2 O'
_chemical_formula_weight         695.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 Ce1 N2 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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.66730(10)
_cell_length_b                   17.46410(10)
_cell_length_c                   19.30400(10)
_cell_angle_alpha                90
_cell_angle_beta                 89.9070(10)
_cell_angle_gamma                90
_cell_volume                     3596.23(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32656
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7940
_cell_measurement_theta_min      3.6410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -11 22 0.1451
-6 11 -22 0.1451
-11 -11 -15 0.0820
11 11 15 0.0820
-2 -18 19 0.1789
-9 15 14 0.1027
0 20 -16 0.1508
9 -2 21 0.1023
-13 -11 2 0.1313
14 0 8 0.0836
9 -12 -17 0.1213

_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.164
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.7605 -11.1525 21.9340 0.4089 0.3504 0.8426
-5.7605 11.1525 -21.9340 -0.4089 -0.3504 -0.8426
-10.8586 -10.6756 -14.7115 -0.7598 -0.6495 0.0288
10.8586 10.6756 14.7115 0.7598 0.6495 -0.0288
-1.5366 -17.6457 18.7651 -0.0888 0.1277 0.9878
-9.0850 14.6238 14.4359 -0.5600 0.8143 -0.1527
0.0892 19.7344 -16.2695 -0.0003 0.0019 -1.0000
9.2154 -1.6321 21.4693 0.6485 0.5549 0.5210
-13.2967 -11.3383 2.0075 -0.8924 -0.1654 0.4199
14.3284 -0.3724 8.3084 0.9657 0.1795 0.1875
9.2085 -11.8433 -17.0491 0.5667 -0.8239 0.0046

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0180
_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       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72839
_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         3.374
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  51.00   1.00    5.00    --  -20.34  71.00 -28.00  101
  2  ω    -53.00  53.00   1.00    5.00    --  -20.34  37.00-120.00  106
  3  ω   -102.00 -35.00   1.00    5.00    --  -20.34 178.00-120.00   67
  4  ω    -95.00  55.00   1.00    5.00    --  -20.34   0.00-180.00  150
  5  ω    -39.00  13.00   1.00    5.00    --  -20.34 -77.00-150.00   52
  6  ω    -11.00  39.00   1.00    5.00    --   21.90  77.00-180.00   50
  7  ω    -11.00  39.00   1.00    5.00    --   21.90  77.00  90.00   50
  8  ω     -2.00  92.00   1.00    5.00    --   21.90  57.00 120.00   94
  9  ω    -39.00  13.00   1.00    5.00    --  -20.34 -77.00 -60.00   52
 10  ω    -53.00  39.00   1.00    5.00    --  -20.34  77.00   0.00   92
 11  ω   -102.00 -35.00   1.00    5.00    --  -20.34 178.00   0.00   67
 12  ω    -11.00  39.00   1.00    5.00    --   21.90  77.00-120.00   50
 13  ω    -11.00  39.00   1.00    5.00    --   21.90  77.00  30.00   50
 14  ω    -20.00  67.00   1.00    5.00    --   21.90 -99.00 -90.00   87
 15  ω     -2.00  90.00   1.00    5.00    --   21.90  57.00   0.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0663851000
_diffrn_orient_matrix_UB_12      0.0011700000
_diffrn_orient_matrix_UB_13      0.0018019000
_diffrn_orient_matrix_UB_21      -0.0038584000
_diffrn_orient_matrix_UB_22      0.0243134000
_diffrn_orient_matrix_UB_23      0.0293511000
_diffrn_orient_matrix_UB_31      -0.0005325000
_diffrn_orient_matrix_UB_32      -0.0325120000
_diffrn_orient_matrix_UB_33      0.0220256000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6666
_reflns_number_total             7352
_reflns_odcompleteness_completeness 99.71
_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 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         7352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0190
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0164P)²+2.1295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0453
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C21(H21), C3(H3), C5(H5), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C35(H35A,H35B,H35C), C26(H26A,H26B,
 H26C), C13(H13A,H13B,H13C), C36(H36A,H36B,H36C), C27(H27A,H27B,H27C), C14(H14A,
 H14B,H14C), C19(H19A,H19B,H19C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C),
 C20(H20A,H20B,H20C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C9(H9A,H9B,H9C),
  C8(H8A,H8B,H8C)
;
_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 0.49605(2) 0.55865(2) 0.74250(2) 0.01798(3) Uani 1 1 d . . . . .
O1 O 0.36055(11) 0.57947(7) 0.65238(6) 0.0233(3) Uani 1 1 d . . . . .
N1 N 0.58064(13) 0.57088(8) 0.57050(7) 0.0211(3) Uani 1 1 d . . . . .
N2 N 0.69798(14) 0.47672(8) 0.59850(7) 0.0231(3) Uani 1 1 d . . . . .
C23 C 0.31430(16) 0.45898(10) 0.79642(9) 0.0234(4) Uani 1 1 d . . . . .
C22 C 0.37076(18) 0.41774(10) 0.74204(9) 0.0259(4) Uani 1 1 d . . . . .
C24 C 0.40391(18) 0.46731(10) 0.85027(9) 0.0265(4) Uani 1 1 d . . . . .
C17 C 0.61925(16) 0.52912(9) 0.62670(9) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.49895(16) 0.63648(10) 0.57038(8) 0.0201(3) Uani 1 1 d . . . . .
C32 C 0.56978(17) 0.71412(10) 0.76412(9) 0.0244(4) Uani 1 1 d . . . . .
C1 C 0.38500(15) 0.63563(9) 0.60792(8) 0.0188(3) Uani 1 1 d . . . . .
C30 C 0.62547(17) 0.62916(10) 0.84817(9) 0.0263(4) Uani 1 1 d . . . . .
H30 H 0.625930 0.601107 0.889120 0.032 Uiso 1 1 calc R U . . .
C34 C 0.71521(17) 0.62352(11) 0.79480(10) 0.0270(4) Uani 1 1 d . . . . .
C21 C 0.49457(18) 0.40115(10) 0.76240(10) 0.0300(4) Uani 1 1 d . . . . .
H21 H 0.553116 0.374576 0.735960 0.036 Uiso 1 1 calc R U . . .
C33 C 0.68076(16) 0.67648(10) 0.74282(9) 0.0254(4) Uani 1 1 d . . . . .
C25 C 0.51578(18) 0.43115(10) 0.82912(10) 0.0290(4) Uani 1 1 d . . . . .
C31 C 0.53460(17) 0.68430(10) 0.82951(9) 0.0255(4) Uani 1 1 d . . . . .
C3 C 0.53502(16) 0.69852(10) 0.53059(9) 0.0223(4) Uani 1 1 d . . . . .
H3 H 0.612227 0.697637 0.508157 0.027 Uiso 1 1 calc R U . . .
C6 C 0.30063(15) 0.69690(9) 0.59554(8) 0.0196(3) Uani 1 1 d . . . . .
C5 C 0.34050(16) 0.75809(10) 0.55497(9) 0.0213(4) Uani 1 1 d . . . . .
H5 H 0.285387 0.798712 0.548461 0.026 Uiso 1 1 calc R U . . .
C4 C 0.45783(16) 0.76225(10) 0.52353(9) 0.0217(4) Uani 1 1 d . . . . .
C18 C 0.76726(17) 0.41815(10) 0.63816(10) 0.0249(4) Uani 1 1 d . . . . .
H18 H 0.746140 0.424416 0.687259 0.030 Uiso 1 1 calc R U . . .
C7 C 0.50583(17) 0.83298(10) 0.48493(9) 0.0263(4) Uani 1 1 d . . . . .
C37 C 0.75806(19) 0.69703(12) 0.68030(10) 0.0358(5) Uani 1 1 d . . . . .
H37A H 0.795285 0.651530 0.661404 0.054 Uiso 1 1 calc R U . . .
H37B H 0.822883 0.732213 0.693543 0.054 Uiso 1 1 calc R U . . .
H37C H 0.705368 0.720455 0.646057 0.054 Uiso 1 1 calc R U . . .
C11 C 0.16820(16) 0.69557(10) 0.62762(9) 0.0243(4) Uani 1 1 d . . . . .
C38 C 0.82899(19) 0.57239(12) 0.79256(11) 0.0369(5) Uani 1 1 d . . . . .
H38A H 0.832469 0.542219 0.834087 0.055 Uiso 1 1 calc R U . . .
H38B H 0.903213 0.603250 0.789101 0.055 Uiso 1 1 calc R U . . .
H38C H 0.823765 0.539134 0.753076 0.055 Uiso 1 1 calc R U . . .
C35 C 0.4261(2) 0.71047(12) 0.87373(11) 0.0382(5) Uani 1 1 d . . . . .
H35A H 0.349989 0.707713 0.847351 0.057 Uiso 1 1 calc R U . . .
H35B H 0.439914 0.762341 0.888299 0.057 Uiso 1 1 calc R U . . .
H35C H 0.419207 0.678015 0.913698 0.057 Uiso 1 1 calc R U . . .
C26 C 0.3090(2) 0.39411(12) 0.67560(10) 0.0426(6) Uani 1 1 d . . . . .
H26A H 0.273869 0.438331 0.653355 0.064 Uiso 1 1 calc R U . . .
H26B H 0.243581 0.357918 0.685359 0.064 Uiso 1 1 calc R U . . .
H26C H 0.370024 0.370981 0.645581 0.064 Uiso 1 1 calc R U . . .
C13 C 0.10063(17) 0.62074(11) 0.60912(11) 0.0317(4) Uani 1 1 d . . . . .
H13A H 0.089277 0.617976 0.559858 0.048 Uiso 1 1 calc R U . . .
H13B H 0.020350 0.619463 0.631631 0.048 Uiso 1 1 calc R U . . .
H13C H 0.150013 0.577972 0.624292 0.048 Uiso 1 1 calc R U . . .
C36 C 0.50950(19) 0.77946(11) 0.72601(11) 0.0331(4) Uani 1 1 d . . . . .
H36A H 0.494440 0.764739 0.678839 0.050 Uiso 1 1 calc R U . . .
H36B H 0.564163 0.823116 0.726957 0.050 Uiso 1 1 calc R U . . .
H36C H 0.431388 0.792275 0.747892 0.050 Uiso 1 1 calc R U . . .
C15 C 0.63431(18) 0.54383(11) 0.50993(9) 0.0306(4) Uani 1 1 d . . . . .
H15 H 0.621796 0.563014 0.465538 0.037 Uiso 1 1 calc R U . . .
C16 C 0.70760(19) 0.48482(12) 0.52748(10) 0.0323(4) Uani 1 1 d . . . . .
H16 H 0.755727 0.455018 0.497655 0.039 Uiso 1 1 calc R U . . .
C27 C 0.18067(19) 0.48594(13) 0.79821(12) 0.0400(5) Uani 1 1 d . . . . .
H27A H 0.174698 0.531220 0.826214 0.060 Uiso 1 1 calc R U . . .
H27B H 0.128549 0.446537 0.817573 0.060 Uiso 1 1 calc R U . . .
H27C H 0.153316 0.497291 0.751982 0.060 Uiso 1 1 calc R U . . .
C14 C 0.1756(2) 0.70402(13) 0.70643(10) 0.0385(5) Uani 1 1 d . . . . .
H14A H 0.223898 0.662637 0.725317 0.058 Uiso 1 1 calc R U . . .
H14B H 0.092520 0.702864 0.725652 0.058 Uiso 1 1 calc R U . . .
H14C H 0.214871 0.751842 0.717759 0.058 Uiso 1 1 calc R U . . .
C19 C 0.7268(2) 0.33859(11) 0.61601(11) 0.0392(5) Uani 1 1 d . . . . .
H19A H 0.637401 0.334161 0.620167 0.059 Uiso 1 1 calc R U . . .
H19B H 0.766318 0.301164 0.645129 0.059 Uiso 1 1 calc R U . . .
H19C H 0.751075 0.330085 0.568726 0.059 Uiso 1 1 calc R U . . .
C12 C 0.08708(19) 0.76116(12) 0.59987(12) 0.0390(5) Uani 1 1 d . . . . .
H12A H 0.122391 0.809266 0.613913 0.058 Uiso 1 1 calc R U . . .
H12B H 0.003633 0.756583 0.618109 0.058 Uiso 1 1 calc R U . . .
H12C H 0.084393 0.758704 0.550215 0.058 Uiso 1 1 calc R U . . .
C10 C 0.4075(2) 0.89646(11) 0.48176(11) 0.0373(5) Uani 1 1 d . . . . .
H10A H 0.334474 0.878002 0.458061 0.056 Uiso 1 1 calc R U . . .
H10B H 0.441270 0.939662 0.457288 0.056 Uiso 1 1 calc R U . . .
H10C H 0.385040 0.911605 0.527945 0.056 Uiso 1 1 calc R U . . .
C20 C 0.90756(19) 0.43041(13) 0.62996(12) 0.0399(5) Uani 1 1 d . . . . .
H20A H 0.930716 0.423305 0.582312 0.060 Uiso 1 1 calc R U . . .
H20B H 0.951844 0.394205 0.658225 0.060 Uiso 1 1 calc R U . . .
H20C H 0.928750 0.481476 0.644155 0.060 Uiso 1 1 calc R U . . .
C29 C 0.6298(2) 0.41796(14) 0.87296(14) 0.0507(6) Uani 1 1 d . . . . .
H29A H 0.699269 0.404235 0.843808 0.076 Uiso 1 1 calc R U . . .
H29B H 0.613569 0.377271 0.905181 0.076 Uiso 1 1 calc R U . . .
H29C H 0.649553 0.463936 0.897918 0.076 Uiso 1 1 calc R U . . .
C28 C 0.3790(2) 0.49971(14) 0.92106(10) 0.0445(6) Uani 1 1 d . . . . .
H28A H 0.454339 0.522319 0.938864 0.067 Uiso 1 1 calc R U . . .
H28B H 0.351899 0.459462 0.951478 0.067 Uiso 1 1 calc R U . . .
H28C H 0.314693 0.538039 0.918063 0.067 Uiso 1 1 calc R U . . .
C9 C 0.5444(2) 0.81220(12) 0.41091(11) 0.0429(5) Uani 1 1 d . . . . .
H9A H 0.606781 0.772598 0.412125 0.064 Uiso 1 1 calc R U . . .
H9B H 0.578219 0.856612 0.388297 0.064 Uiso 1 1 calc R U . . .
H9C H 0.472440 0.794360 0.385854 0.064 Uiso 1 1 calc R U . . .
C8 C 0.6201(2) 0.86471(13) 0.52371(13) 0.0474(6) Uani 1 1 d . . . . .
H8A H 0.596695 0.876906 0.570469 0.071 Uiso 1 1 calc R U . . .
H8B H 0.649504 0.910114 0.500845 0.071 Uiso 1 1 calc R U . . .
H8C H 0.685497 0.826965 0.524068 0.071 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.2927(12) . ?
Ce1 C23 2.8046(17) . ?
Ce1 C22 2.8003(17) . ?
Ce1 C24 2.7985(17) . ?
Ce1 C17 2.6422(17) . ?
Ce1 C32 2.8576(17) . ?
Ce1 C30 2.7555(17) . ?
Ce1 C34 2.7886(17) . ?
Ce1 C21 2.7772(18) . ?
Ce1 C33 2.8491(17) . ?
Ce1 C25 2.7927(18) . ?
Ce1 C31 2.7943(17) . ?
O1 C1 1.3288(19) . ?
N1 C17 1.371(2) . ?
N1 C2 1.439(2) . ?
N1 C15 1.384(2) . ?
N2 C17 1.356(2) . ?
N2 C18 1.476(2) . ?
N2 C16 1.382(2) . ?
C23 C22 1.408(3) . ?
C23 C24 1.421(2) . ?
C23 C27 1.502(3) . ?
C22 C21 1.409(3) . ?
C22 C26 1.501(3) . ?
C24 C25 1.410(3) . ?
C24 C28 1.502(3) . ?
C2 C1 1.414(2) . ?
C2 C3 1.382(2) . ?
C32 C33 1.415(3) . ?
C32 C31 1.416(3) . ?
C32 C36 1.503(3) . ?
C1 C6 1.419(2) . ?
C30 H30 0.9300 . ?
C30 C34 1.409(3) . ?
C30 C31 1.413(3) . ?
C34 C33 1.414(3) . ?
C34 C38 1.507(3) . ?
C21 H21 0.9300 . ?
C21 C25 1.409(3) . ?
C33 C37 1.504(3) . ?
C25 C29 1.501(3) . ?
C31 C35 1.508(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(2) . ?
C6 C5 1.391(2) . ?
C6 C11 1.542(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.392(2) . ?
C4 C7 1.530(2) . ?
C18 H18 0.9800 . ?
C18 C19 1.517(3) . ?
C18 C20 1.520(3) . ?
C7 C10 1.527(3) . ?
C7 C9 1.530(3) . ?
C7 C8 1.535(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C11 C13 1.535(2) . ?
C11 C14 1.531(3) . ?
C11 C12 1.533(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.337(3) . ?
C16 H16 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 C23 86.78(5) . . ?
O1 Ce1 C22 80.53(5) . . ?
O1 Ce1 C24 115.69(5) . . ?
O1 Ce1 C17 72.68(5) . . ?
O1 Ce1 C32 97.71(5) . . ?
O1 Ce1 C30 143.91(5) . . ?
O1 Ce1 C34 137.75(5) . . ?
O1 Ce1 C21 104.99(5) . . ?
O1 Ce1 C33 108.90(5) . . ?
O1 Ce1 C25 128.98(5) . . ?
O1 Ce1 C31 115.16(5) . . ?
C23 Ce1 C32 136.53(5) . . ?
C23 Ce1 C33 157.70(5) . . ?
C22 Ce1 C23 29.09(5) . . ?
C22 Ce1 C32 165.22(5) . . ?
C22 Ce1 C33 164.75(6) . . ?
C24 Ce1 C23 29.38(5) . . ?
C24 Ce1 C22 48.28(5) . . ?
C24 Ce1 C32 121.97(5) . . ?
C24 Ce1 C33 130.71(5) . . ?
C17 Ce1 C23 122.37(5) . . ?
C17 Ce1 C22 93.58(5) . . ?
C17 Ce1 C24 133.73(5) . . ?
C17 Ce1 C32 99.93(5) . . ?
C17 Ce1 C30 117.68(5) . . ?
C17 Ce1 C34 88.25(5) . . ?
C17 Ce1 C21 85.78(5) . . ?
C17 Ce1 C33 78.45(5) . . ?
C17 Ce1 C25 108.24(6) . . ?
C17 Ce1 C31 126.04(5) . . ?
C30 Ce1 C23 110.46(5) . . ?
C30 Ce1 C22 129.41(5) . . ?
C30 Ce1 C24 83.12(5) . . ?
C30 Ce1 C32 47.85(5) . . ?
C30 Ce1 C34 29.43(5) . . ?
C30 Ce1 C21 110.06(6) . . ?
C30 Ce1 C33 47.80(5) . . ?
C30 Ce1 C25 82.81(6) . . ?
C30 Ce1 C31 29.50(5) . . ?
C34 Ce1 C23 134.21(5) . . ?
C34 Ce1 C22 139.34(6) . . ?
C34 Ce1 C24 104.84(5) . . ?
C34 Ce1 C32 47.93(5) . . ?
C34 Ce1 C33 29.02(5) . . ?
C34 Ce1 C25 92.47(6) . . ?
C34 Ce1 C31 48.63(5) . . ?
C21 Ce1 C23 47.95(5) . . ?
C21 Ce1 C22 29.26(5) . . ?
C21 Ce1 C24 47.99(6) . . ?
C21 Ce1 C32 157.27(6) . . ?
C21 Ce1 C34 110.91(6) . . ?
C21 Ce1 C33 135.96(6) . . ?
C21 Ce1 C25 29.30(6) . . ?
C21 Ce1 C31 134.06(6) . . ?
C33 Ce1 C32 28.71(5) . . ?
C25 Ce1 C23 48.37(5) . . ?
C25 Ce1 C22 48.53(5) . . ?
C25 Ce1 C24 29.21(6) . . ?
C25 Ce1 C32 130.47(5) . . ?
C25 Ce1 C33 121.45(5) . . ?
C25 Ce1 C31 104.77(6) . . ?
C31 Ce1 C23 111.51(5) . . ?
C31 Ce1 C22 139.71(5) . . ?
C31 Ce1 C24 93.02(5) . . ?
C31 Ce1 C32 28.98(5) . . ?
C31 Ce1 C33 47.86(5) . . ?
C1 O1 Ce1 118.94(10) . . ?
C17 N1 C2 127.39(14) . . ?
C17 N1 C15 111.25(14) . . ?
C15 N1 C2 121.32(14) . . ?
C17 N2 C18 124.73(15) . . ?
C17 N2 C16 111.97(15) . . ?
C16 N2 C18 123.29(15) . . ?
C22 C23 Ce1 75.29(10) . . ?
C22 C23 C24 108.09(16) . . ?
C22 C23 C27 125.63(17) . . ?
C24 C23 Ce1 75.07(10) . . ?
C24 C23 C27 126.22(17) . . ?
C27 C23 Ce1 118.01(12) . . ?
C23 C22 Ce1 75.62(10) . . ?
C23 C22 C21 107.30(16) . . ?
C23 C22 C26 126.17(19) . . ?
C21 C22 Ce1 74.46(10) . . ?
C21 C22 C26 126.52(19) . . ?
C26 C22 Ce1 117.04(12) . . ?
C23 C24 Ce1 75.55(10) . . ?
C23 C24 C28 125.85(18) . . ?
C25 C24 Ce1 75.17(10) . . ?
C25 C24 C23 108.20(16) . . ?
C25 C24 C28 125.50(18) . . ?
C28 C24 Ce1 121.53(13) . . ?
N1 C17 Ce1 114.58(11) . . ?
N2 C17 Ce1 141.12(12) . . ?
N2 C17 N1 103.18(14) . . ?
C1 C2 N1 120.71(15) . . ?
C3 C2 N1 117.18(15) . . ?
C3 C2 C1 122.08(15) . . ?
C33 C32 Ce1 75.31(10) . . ?
C33 C32 C31 107.99(16) . . ?
C33 C32 C36 124.68(17) . . ?
C31 C32 Ce1 73.03(10) . . ?
C31 C32 C36 127.07(17) . . ?
C36 C32 Ce1 122.14(11) . . ?
O1 C1 C2 120.42(15) . . ?
O1 C1 C6 122.80(15) . . ?
C2 C1 C6 116.79(15) . . ?
Ce1 C30 H30 113.4 . . ?
C34 C30 Ce1 76.59(10) . . ?
C34 C30 H30 125.5 . . ?
C34 C30 C31 109.08(16) . . ?
C31 C30 Ce1 76.77(10) . . ?
C31 C30 H30 125.5 . . ?
C30 C34 Ce1 73.98(10) . . ?
C30 C34 C33 107.23(16) . . ?
C30 C34 C38 127.49(18) . . ?
C33 C34 Ce1 77.86(10) . . ?
C33 C34 C38 125.27(17) . . ?
C38 C34 Ce1 115.11(12) . . ?
Ce1 C21 H21 114.5 . . ?
C22 C21 Ce1 76.28(10) . . ?
C22 C21 H21 125.3 . . ?
C22 C21 C25 109.31(17) . . ?
C25 C21 Ce1 75.96(10) . . ?
C25 C21 H21 125.3 . . ?
C32 C33 Ce1 75.98(10) . . ?
C32 C33 C37 125.45(18) . . ?
C34 C33 Ce1 73.12(10) . . ?
C34 C33 C32 108.42(16) . . ?
C34 C33 C37 125.65(17) . . ?
C37 C33 Ce1 123.30(12) . . ?
C24 C25 Ce1 75.62(10) . . ?
C24 C25 C29 126.3(2) . . ?
C21 C25 Ce1 74.74(10) . . ?
C21 C25 C24 107.11(16) . . ?
C21 C25 C29 126.1(2) . . ?
C29 C25 Ce1 121.46(13) . . ?
C32 C31 Ce1 77.99(10) . . ?
C32 C31 C35 126.54(18) . . ?
C30 C31 Ce1 73.73(10) . . ?
C30 C31 C32 107.27(16) . . ?
C30 C31 C35 126.04(17) . . ?
C35 C31 Ce1 117.68(12) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.14(16) . . ?
C4 C3 H3 119.4 . . ?
C1 C6 C11 120.13(15) . . ?
C5 C6 C1 118.74(15) . . ?
C5 C6 C11 121.12(15) . . ?
C6 C5 H5 118.0 . . ?
C6 C5 C4 124.01(16) . . ?
C4 C5 H5 118.0 . . ?
C3 C4 C5 116.58(15) . . ?
C3 C4 C7 119.72(15) . . ?
C5 C4 C7 123.66(16) . . ?
N2 C18 H18 108.0 . . ?
N2 C18 C19 110.22(15) . . ?
N2 C18 C20 110.00(15) . . ?
C19 C18 H18 108.0 . . ?
C19 C18 C20 112.35(16) . . ?
C20 C18 H18 108.0 . . ?
C4 C7 C8 108.62(15) . . ?
C10 C7 C4 112.10(15) . . ?
C10 C7 C9 108.56(16) . . ?
C10 C7 C8 107.65(17) . . ?
C9 C7 C4 110.65(15) . . ?
C9 C7 C8 109.18(18) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C13 C11 C6 110.47(14) . . ?
C14 C11 C6 110.45(15) . . ?
C14 C11 C13 109.77(16) . . ?
C14 C11 C12 107.77(16) . . ?
C12 C11 C6 111.46(15) . . ?
C12 C11 C13 106.82(16) . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C15 H15 126.6 . . ?
C16 C15 N1 106.87(16) . . ?
C16 C15 H15 126.6 . . ?
N2 C16 H16 126.6 . . ?
C15 C16 N2 106.71(16) . . ?
C15 C16 H16 126.6 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O1 C1 C2 58.28(18) . . . . ?
Ce1 O1 C1 C6 -121.67(14) . . . . ?
Ce1 C23 C22 C21 68.32(12) . . . . ?
Ce1 C23 C22 C26 -113.20(18) . . . . ?
Ce1 C23 C24 C25 -68.71(13) . . . . ?
Ce1 C23 C24 C28 118.69(19) . . . . ?
Ce1 C22 C21 C25 69.50(13) . . . . ?
Ce1 C24 C25 C21 -68.70(12) . . . . ?
Ce1 C24 C25 C29 118.70(19) . . . . ?
Ce1 C32 C33 C34 -66.51(12) . . . . ?
Ce1 C32 C33 C37 121.12(17) . . . . ?
Ce1 C32 C31 C30 68.52(12) . . . . ?
Ce1 C32 C31 C35 -115.69(18) . . . . ?
Ce1 C30 C34 C33 71.45(12) . . . . ?
Ce1 C30 C34 C38 -109.65(18) . . . . ?
Ce1 C30 C31 C32 -71.47(12) . . . . ?
Ce1 C30 C31 C35 112.71(18) . . . . ?
Ce1 C34 C33 C32 68.42(12) . . . . ?
Ce1 C34 C33 C37 -119.23(17) . . . . ?
Ce1 C21 C25 C24 69.31(12) . . . . ?
Ce1 C21 C25 C29 -118.07(19) . . . . ?
O1 C1 C6 C5 171.88(15) . . . . ?
O1 C1 C6 C11 -7.2(2) . . . . ?
N1 C2 C1 O1 10.6(2) . . . . ?
N1 C2 C1 C6 -169.49(14) . . . . ?
N1 C2 C3 C4 175.50(15) . . . . ?
N1 C15 C16 N2 -0.1(2) . . . . ?
C23 C22 C21 Ce1 -69.11(12) . . . . ?
C23 C22 C21 C25 0.4(2) . . . . ?
C23 C24 C25 Ce1 68.97(12) . . . . ?
C23 C24 C25 C21 0.3(2) . . . . ?
C23 C24 C25 C29 -172.33(18) . . . . ?
C22 C23 C24 Ce1 68.68(12) . . . . ?
C22 C23 C24 C25 0.0(2) . . . . ?
C22 C23 C24 C28 -172.63(18) . . . . ?
C22 C21 C25 Ce1 -69.72(13) . . . . ?
C22 C21 C25 C24 -0.4(2) . . . . ?
C22 C21 C25 C29 172.21(18) . . . . ?
C24 C23 C22 Ce1 -68.53(12) . . . . ?
C24 C23 C22 C21 -0.2(2) . . . . ?
C24 C23 C22 C26 178.27(17) . . . . ?
C17 N1 C2 C1 -47.4(2) . . . . ?
C17 N1 C2 C3 134.51(18) . . . . ?
C17 N1 C15 C16 -0.2(2) . . . . ?
C17 N2 C18 C19 117.69(19) . . . . ?
C17 N2 C18 C20 -117.89(19) . . . . ?
C17 N2 C16 C15 0.4(2) . . . . ?
C2 N1 C17 Ce1 11.9(2) . . . . ?
C2 N1 C17 N2 -177.53(15) . . . . ?
C2 N1 C15 C16 177.91(17) . . . . ?
C2 C1 C6 C5 -8.1(2) . . . . ?
C2 C1 C6 C11 172.82(15) . . . . ?
C2 C3 C4 C5 -3.7(2) . . . . ?
C2 C3 C4 C7 174.11(16) . . . . ?
C1 C2 C3 C4 -2.5(3) . . . . ?
C1 C6 C5 C4 2.1(3) . . . . ?
C1 C6 C11 C13 -53.6(2) . . . . ?
C1 C6 C11 C14 68.0(2) . . . . ?
C1 C6 C11 C12 -172.24(16) . . . . ?
C30 C34 C33 Ce1 -68.76(12) . . . . ?
C30 C34 C33 C32 -0.35(19) . . . . ?
C30 C34 C33 C37 172.01(17) . . . . ?
C34 C30 C31 Ce1 70.52(12) . . . . ?
C34 C30 C31 C32 -0.9(2) . . . . ?
C34 C30 C31 C35 -176.76(17) . . . . ?
C33 C32 C31 Ce1 -67.80(12) . . . . ?
C33 C32 C31 C30 0.72(19) . . . . ?
C33 C32 C31 C35 176.51(17) . . . . ?
C31 C32 C33 Ce1 66.27(12) . . . . ?
C31 C32 C33 C34 -0.23(19) . . . . ?
C31 C32 C33 C37 -172.61(16) . . . . ?
C31 C30 C34 Ce1 -70.65(12) . . . . ?
C31 C30 C34 C33 0.8(2) . . . . ?
C31 C30 C34 C38 179.70(17) . . . . ?
C3 C2 C1 O1 -171.48(15) . . . . ?
C3 C2 C1 C6 8.5(2) . . . . ?
C3 C4 C7 C10 179.28(16) . . . . ?
C3 C4 C7 C9 57.9(2) . . . . ?
C3 C4 C7 C8 -61.9(2) . . . . ?
C6 C5 C4 C3 4.0(3) . . . . ?
C6 C5 C4 C7 -173.79(16) . . . . ?
C5 C6 C11 C13 127.26(17) . . . . ?
C5 C6 C11 C14 -111.10(18) . . . . ?
C5 C6 C11 C12 8.7(2) . . . . ?
C5 C4 C7 C10 -3.0(2) . . . . ?
C5 C4 C7 C9 -124.37(19) . . . . ?
C5 C4 C7 C8 115.8(2) . . . . ?
C18 N2 C17 Ce1 -15.0(3) . . . . ?
C18 N2 C17 N1 178.79(15) . . . . ?
C18 N2 C16 C15 -178.89(17) . . . . ?
C11 C6 C5 C4 -178.82(16) . . . . ?
C38 C34 C33 Ce1 112.31(17) . . . . ?
C38 C34 C33 C32 -179.27(17) . . . . ?
C38 C34 C33 C37 -6.9(3) . . . . ?
C26 C22 C21 Ce1 112.41(18) . . . . ?
C26 C22 C21 C25 -178.09(17) . . . . ?
C36 C32 C33 Ce1 -119.17(17) . . . . ?
C36 C32 C33 C34 174.33(16) . . . . ?
C36 C32 C33 C37 2.0(3) . . . . ?
C36 C32 C31 Ce1 117.80(17) . . . . ?
C36 C32 C31 C30 -173.67(17) . . . . ?
C36 C32 C31 C35 2.1(3) . . . . ?
C15 N1 C17 Ce1 -170.15(12) . . . . ?
C15 N1 C17 N2 0.40(19) . . . . ?
C15 N1 C2 C1 134.83(18) . . . . ?
C15 N1 C2 C3 -43.2(2) . . . . ?
C16 N2 C17 Ce1 165.75(15) . . . . ?
C16 N2 C17 N1 -0.5(2) . . . . ?
C16 N2 C18 C19 -63.1(2) . . . . ?
C16 N2 C18 C20 61.3(2) . . . . ?
C27 C23 C22 Ce1 114.15(18) . . . . ?
C27 C23 C22 C21 -177.53(17) . . . . ?
C27 C23 C22 C26 1.0(3) . . . . ?
C27 C23 C24 Ce1 -114.02(18) . . . . ?
C27 C23 C24 C25 177.26(17) . . . . ?
C27 C23 C24 C28 4.7(3) . . . . ?
C28 C24 C25 Ce1 -118.40(18) . . . . ?
C28 C24 C25 C21 172.90(18) . . . . ?
C28 C24 C25 C29 0.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.126
_oxdiff_exptl_absorpt_empirical_full_min 0.917
####################################################################### 
# 
# 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_pla21005_refinalized
_database_code_depnum_ccdc_archive 'CCDC 2121211'
loop_
_audit_author_name
_audit_author_address
'Amy Kynman'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_audit_creation_date             2021-11-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H41 Ce O'
_chemical_formula_sum            'C29 H41 Ce O'
_chemical_formula_weight         545.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H33 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                   16.2557(2)
_cell_length_b                   8.82900(10)
_cell_length_c                   18.3743(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.1410(10)
_cell_angle_gamma                90
_cell_volume                     2545.56(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38581
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      31.1240
_cell_measurement_theta_min      2.2810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.806
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
14 3 -23 0.0703
-14 -1 -15 0.1275
14 1 15 0.1275
11 -11 3 0.0553
1 11 10 0.0875
15 5 -20 0.0309
-18 0 20 0.0253

_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.096
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
13.7423 2.6278 -23.3648 0.9963 0.0784 0.0362
-14.3596 -0.7528 -15.1912 0.1287 0.9770 0.1701
14.3596 0.7528 15.1912 -0.1287 -0.9770 -0.1701
10.7817 -10.5129 3.2203 -0.0374 -0.2808 -0.9590
1.3476 11.3481 9.7587 -0.0724 -0.5526 0.8303
15.4191 5.0713 -19.9937 0.9728 -0.1280 0.1933
-18.3908 -0.0173 20.3555 -0.9641 0.1268 0.2334

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57712
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.952
_diffrn_reflns_theta_min         2.297
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details      ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0206015000
_diffrn_orient_matrix_UB_12      0.0158877000
_diffrn_orient_matrix_UB_13      -0.0287358000
_diffrn_orient_matrix_UB_21      -0.0376014000
_diffrn_orient_matrix_UB_22      -0.0203561000
_diffrn_orient_matrix_UB_23      -0.0277605000
_diffrn_orient_matrix_UB_31      -0.0143329000
_diffrn_orient_matrix_UB_32      0.0760904000
_diffrn_orient_matrix_UB_33      -0.0014200000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6522
_reflns_number_total             7165
_reflns_odcompleteness_completeness 99.95
_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 1.171.40.77a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         7165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0183
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0166P)²+1.1165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0407
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C26(H26A,H26B), C29(H29A,H29B), C28(H28A,H28B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C10(H10), C1(H1), C25(H25), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C15(H15A,H15B,H15C), C8(H8A,H8B,H8C),
 C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C9(H9A,H9B,H9C)
;
_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 0.27592(2) 0.68441(2) 0.53758(2) 0.00953(3) Uani 1 1 d . . . . .
O1 O 0.18505(6) 0.82146(10) 0.42065(5) 0.0159(2) Uani 1 1 d . . . . .
C3 C 0.39863(8) 0.87996(15) 0.50474(7) 0.0135(2) Uani 1 1 d . . . . .
C2 C 0.41367(8) 0.73746(15) 0.47516(8) 0.0137(2) Uani 1 1 d . . . . .
C13 C 0.15686(9) 0.60543(15) 0.62409(8) 0.0157(3) Uani 1 1 d . . . . .
C12 C 0.13168(9) 0.75140(15) 0.59330(8) 0.0152(3) Uani 1 1 d . . . . .
C21 C 0.29248(9) 0.36531(15) 0.40350(8) 0.0165(3) Uani 1 1 d . . . . .
H21 H 0.351684 0.360711 0.417982 0.020 Uiso 1 1 calc R U . . .
C20 C 0.24740(9) 0.38014(14) 0.45978(8) 0.0147(3) Uani 1 1 d . . . . .
C19 C 0.29050(9) 0.39070(15) 0.53939(8) 0.0170(3) Uani 1 1 d . . . . .
H19A H 0.349173 0.356292 0.551355 0.020 Uiso 1 1 calc R U . . .
H19B H 0.259843 0.341351 0.571545 0.020 Uiso 1 1 calc R U . . .
C11 C 0.19770(9) 0.85549(15) 0.62657(7) 0.0149(3) Uani 1 1 d . . . . .
C22 C 0.25042(10) 0.35753(16) 0.32757(8) 0.0197(3) Uani 1 1 d . . . . .
H22 H 0.281918 0.346802 0.292283 0.024 Uiso 1 1 calc R U . . .
C5 C 0.44798(9) 0.71880(17) 0.60490(8) 0.0181(3) Uani 1 1 d . . . . .
C4 C 0.41999(9) 0.86900(16) 0.58466(8) 0.0161(3) Uani 1 1 d . . . . .
C10 C 0.26296(9) 0.77204(16) 0.67735(7) 0.0159(3) Uani 1 1 d . . . . .
H10 H 0.313749 0.811962 0.706772 0.019 Uiso 1 1 calc R U . . .
C14 C 0.23797(9) 0.61831(15) 0.67580(7) 0.0159(3) Uani 1 1 d . . . . .
C7 C 0.37379(9) 1.02414(15) 0.46069(8) 0.0171(3) Uani 1 1 d . . . . .
H7A H 0.344624 1.000002 0.409509 0.026 Uiso 1 1 calc R U . . .
H7B H 0.424048 1.081907 0.461477 0.026 Uiso 1 1 calc R U . . .
H7C H 0.336866 1.082413 0.482997 0.026 Uiso 1 1 calc R U . . .
C1 C 0.44357(9) 0.63813(16) 0.53754(8) 0.0165(3) Uani 1 1 d . . . . .
H1 H 0.457850 0.536765 0.534464 0.020 Uiso 1 1 calc R U . . .
C6 C 0.40971(10) 0.70258(16) 0.39394(8) 0.0177(3) Uani 1 1 d . . . . .
H6A H 0.382950 0.605934 0.380601 0.027 Uiso 1 1 calc R U . . .
H6B H 0.466403 0.700055 0.387443 0.027 Uiso 1 1 calc R U . . .
H6C H 0.377243 0.779550 0.362078 0.027 Uiso 1 1 calc R U . . .
C15 C 0.19762(10) 1.02453(15) 0.61294(8) 0.0206(3) Uani 1 1 d . . . . .
H15A H 0.230832 1.074182 0.657439 0.031 Uiso 1 1 calc R U . . .
H15B H 0.140161 1.061722 0.601163 0.031 Uiso 1 1 calc R U . . .
H15C H 0.221829 1.044931 0.571558 0.031 Uiso 1 1 calc R U . . .
C26 C 0.14203(9) 0.96677(16) 0.40475(8) 0.0190(3) Uani 1 1 d . . . . .
H26A H 0.181117 1.044096 0.396679 0.023 Uiso 1 1 calc R U . . .
H26B H 0.119329 0.997686 0.446302 0.023 Uiso 1 1 calc R U . . .
C25 C 0.15767(10) 0.39577(16) 0.43301(8) 0.0190(3) Uani 1 1 d . . . . .
H25 H 0.125740 0.413454 0.467417 0.023 Uiso 1 1 calc R U . . .
C8 C 0.42666(10) 1.00052(18) 0.63812(9) 0.0239(3) Uani 1 1 d . . . . .
H8A H 0.384931 1.075637 0.615954 0.036 Uiso 1 1 calc R U . . .
H8B H 0.482622 1.043969 0.647895 0.036 Uiso 1 1 calc R U . . .
H8C H 0.416683 0.965757 0.684581 0.036 Uiso 1 1 calc R U . . .
C23 C 0.16192(10) 0.36545(17) 0.30307(9) 0.0227(3) Uani 1 1 d . . . . .
H23 H 0.134104 0.357617 0.252113 0.027 Uiso 1 1 calc R U . . .
C18 C 0.28501(11) 0.49272(17) 0.72522(8) 0.0224(3) Uani 1 1 d . . . . .
H18A H 0.293350 0.409550 0.694255 0.034 Uiso 1 1 calc R U . . .
H18B H 0.252264 0.459314 0.758763 0.034 Uiso 1 1 calc R U . . .
H18C H 0.339348 0.529380 0.754086 0.034 Uiso 1 1 calc R U . . .
C16 C 0.04736(10) 0.79054(17) 0.53971(9) 0.0217(3) Uani 1 1 d . . . . .
H16A H 0.042464 0.898549 0.534224 0.033 Uiso 1 1 calc R U . . .
H16B H 0.001992 0.752786 0.559210 0.033 Uiso 1 1 calc R U . . .
H16C H 0.043822 0.745280 0.491479 0.033 Uiso 1 1 calc R U . . .
C29 C 0.18213(9) 0.75893(16) 0.34692(8) 0.0178(3) Uani 1 1 d . . . . .
H29A H 0.192842 0.650733 0.350067 0.021 Uiso 1 1 calc R U . . .
H29B H 0.223890 0.807379 0.325380 0.021 Uiso 1 1 calc R U . . .
C17 C 0.10145(10) 0.46605(16) 0.61330(9) 0.0212(3) Uani 1 1 d . . . . .
H17A H 0.053490 0.479895 0.570469 0.032 Uiso 1 1 calc R U . . .
H17B H 0.081667 0.449553 0.657526 0.032 Uiso 1 1 calc R U . . .
H17C H 0.133908 0.379919 0.605026 0.032 Uiso 1 1 calc R U . . .
C24 C 0.11609(10) 0.38534(17) 0.35653(9) 0.0228(3) Uani 1 1 d . . . . .
H24 H 0.056968 0.391766 0.341083 0.027 Uiso 1 1 calc R U . . .
C9 C 0.48414(11) 0.6588(2) 0.68336(9) 0.0282(4) Uani 1 1 d . . . . .
H9A H 0.456874 0.708065 0.717391 0.042 Uiso 1 1 calc R U . . .
H9B H 0.544291 0.678330 0.698834 0.042 Uiso 1 1 calc R U . . .
H9C H 0.474323 0.551612 0.683931 0.042 Uiso 1 1 calc R U . . .
C28 C 0.09223(10) 0.79245(18) 0.30032(9) 0.0236(3) Uani 1 1 d . . . . .
H28A H 0.053223 0.712678 0.305727 0.028 Uiso 1 1 calc R U . . .
H28B H 0.090326 0.803635 0.247385 0.028 Uiso 1 1 calc R U . . .
C27 C 0.07027(11) 0.9427(2) 0.33352(10) 0.0314(4) Uani 1 1 d . . . . .
H27A H 0.068096 1.025337 0.298270 0.038 Uiso 1 1 calc R U . . .
H27B H 0.015687 0.935709 0.345468 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.5698(9) . ?
Ce1 C3 2.8201(13) . ?
Ce1 C2 2.8090(13) . ?
Ce1 C13 2.8923(13) . ?
Ce1 C12 2.8548(13) . ?
Ce1 C19 2.6034(13) . ?
Ce1 C11 2.7673(13) . ?
Ce1 C5 2.7637(14) . ?
Ce1 C4 2.7984(14) . ?
Ce1 C10 2.7425(13) . ?
Ce1 C14 2.8266(13) . ?
Ce1 C1 2.7559(14) . ?
O1 C26 1.4539(16) . ?
O1 C29 1.4522(17) . ?
C3 C2 1.4168(19) . ?
C3 C4 1.4213(19) . ?
C3 C7 1.5059(18) . ?
C2 C1 1.4241(18) . ?
C2 C6 1.5088(19) . ?
C13 C12 1.4240(19) . ?
C13 C14 1.414(2) . ?
C13 C17 1.5072(19) . ?
C12 C11 1.424(2) . ?
C12 C16 1.504(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.421(2) . ?
C21 C22 1.386(2) . ?
C20 C19 1.4506(19) . ?
C20 C25 1.419(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C11 C10 1.422(2) . ?
C11 C15 1.5133(19) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(2) . ?
C5 C4 1.420(2) . ?
C5 C1 1.413(2) . ?
C5 C9 1.504(2) . ?
C4 C8 1.506(2) . ?
C10 H10 0.9300 . ?
C10 C14 1.415(2) . ?
C14 C18 1.5087(19) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C1 H1 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.524(2) . ?
C25 H25 0.9300 . ?
C25 C24 1.394(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.390(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.518(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C24 H24 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.541(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 C3 79.46(4) . . ?
O1 Ce1 C2 85.73(4) . . ?
O1 Ce1 C13 104.59(4) . . ?
O1 Ce1 C12 81.70(4) . . ?
O1 Ce1 C19 120.68(4) . . ?
O1 Ce1 C11 89.11(4) . . ?
O1 Ce1 C5 128.02(4) . . ?
O1 Ce1 C4 103.66(4) . . ?
O1 Ce1 C10 118.82(4) . . ?
O1 Ce1 C14 129.47(4) . . ?
O1 Ce1 C1 114.97(4) . . ?
C3 Ce1 C13 151.34(4) . . ?
C3 Ce1 C12 130.02(4) . . ?
C3 Ce1 C14 130.64(4) . . ?
C2 Ce1 C3 29.15(4) . . ?
C2 Ce1 C13 169.67(4) . . ?
C2 Ce1 C12 158.26(4) . . ?
C2 Ce1 C14 141.78(4) . . ?
C12 Ce1 C13 28.68(4) . . ?
C19 Ce1 C3 123.05(4) . . ?
C19 Ce1 C2 95.26(4) . . ?
C19 Ce1 C13 79.90(4) . . ?
C19 Ce1 C12 106.40(4) . . ?
C19 Ce1 C11 126.19(4) . . ?
C19 Ce1 C5 91.47(5) . . ?
C19 Ce1 C4 120.67(4) . . ?
C19 Ce1 C10 107.34(4) . . ?
C19 Ce1 C14 79.83(4) . . ?
C19 Ce1 C1 76.44(4) . . ?
C11 Ce1 C3 104.60(4) . . ?
C11 Ce1 C2 133.51(4) . . ?
C11 Ce1 C13 47.95(4) . . ?
C11 Ce1 C12 29.29(4) . . ?
C11 Ce1 C4 88.63(4) . . ?
C11 Ce1 C14 48.70(4) . . ?
C5 Ce1 C3 48.61(4) . . ?
C5 Ce1 C2 48.92(4) . . ?
C5 Ce1 C13 121.65(4) . . ?
C5 Ce1 C12 130.30(4) . . ?
C5 Ce1 C11 104.07(4) . . ?
C5 Ce1 C4 29.57(4) . . ?
C5 Ce1 C14 93.06(4) . . ?
C4 Ce1 C3 29.30(4) . . ?
C4 Ce1 C2 48.48(4) . . ?
C4 Ce1 C13 126.63(4) . . ?
C4 Ce1 C12 117.90(4) . . ?
C4 Ce1 C14 101.77(4) . . ?
C10 Ce1 C3 105.03(4) . . ?
C10 Ce1 C2 126.85(4) . . ?
C10 Ce1 C13 47.72(4) . . ?
C10 Ce1 C12 48.28(4) . . ?
C10 Ce1 C11 29.91(4) . . ?
C10 Ce1 C5 82.31(4) . . ?
C10 Ce1 C4 78.99(4) . . ?
C10 Ce1 C14 29.39(4) . . ?
C10 Ce1 C1 111.09(4) . . ?
C14 Ce1 C13 28.60(4) . . ?
C14 Ce1 C12 47.78(4) . . ?
C1 Ce1 C3 48.39(4) . . ?
C1 Ce1 C2 29.63(4) . . ?
C1 Ce1 C13 140.18(4) . . ?
C1 Ce1 C12 159.34(4) . . ?
C1 Ce1 C11 133.48(4) . . ?
C1 Ce1 C5 29.67(4) . . ?
C1 Ce1 C4 48.59(4) . . ?
C1 Ce1 C14 114.68(4) . . ?
C26 O1 Ce1 136.45(8) . . ?
C29 O1 Ce1 118.20(8) . . ?
C29 O1 C26 104.54(10) . . ?
C2 C3 Ce1 74.99(8) . . ?
C2 C3 C4 108.41(12) . . ?
C2 C3 C7 126.40(12) . . ?
C4 C3 Ce1 74.50(8) . . ?
C4 C3 C7 124.87(12) . . ?
C7 C3 Ce1 121.81(9) . . ?
C3 C2 Ce1 75.86(8) . . ?
C3 C2 C1 107.16(12) . . ?
C3 C2 C6 126.41(12) . . ?
C1 C2 Ce1 73.12(8) . . ?
C1 C2 C6 126.01(12) . . ?
C6 C2 Ce1 122.50(9) . . ?
C12 C13 Ce1 74.19(7) . . ?
C12 C13 C17 125.93(13) . . ?
C14 C13 Ce1 73.12(7) . . ?
C14 C13 C12 108.36(12) . . ?
C14 C13 C17 125.05(13) . . ?
C17 C13 Ce1 125.96(9) . . ?
C13 C12 Ce1 77.12(8) . . ?
C13 C12 C16 125.89(13) . . ?
C11 C12 Ce1 71.95(8) . . ?
C11 C12 C13 107.90(12) . . ?
C11 C12 C16 126.05(12) . . ?
C16 C12 Ce1 120.41(9) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C22 C21 C20 121.64(14) . . ?
C21 C20 Ce1 112.44(9) . . ?
C21 C20 C19 122.33(13) . . ?
C19 C20 Ce1 59.45(7) . . ?
C25 C20 Ce1 95.41(8) . . ?
C25 C20 C21 115.82(13) . . ?
C25 C20 C19 121.69(13) . . ?
Ce1 C19 H19A 113.3 . . ?
Ce1 C19 H19B 113.3 . . ?
C20 C19 Ce1 91.88(8) . . ?
C20 C19 H19A 113.3 . . ?
C20 C19 H19B 113.3 . . ?
H19A C19 H19B 110.6 . . ?
C12 C11 Ce1 78.76(8) . . ?
C12 C11 C15 126.69(13) . . ?
C10 C11 Ce1 74.08(8) . . ?
C10 C11 C12 107.27(12) . . ?
C10 C11 C15 126.01(13) . . ?
C15 C11 Ce1 114.91(9) . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.29(14) . . ?
C23 C22 H22 119.4 . . ?
C4 C5 Ce1 76.57(8) . . ?
C4 C5 C9 126.76(14) . . ?
C1 C5 Ce1 74.86(8) . . ?
C1 C5 C4 107.57(12) . . ?
C1 C5 C9 125.42(14) . . ?
C9 C5 Ce1 119.13(10) . . ?
C3 C4 Ce1 76.20(8) . . ?
C3 C4 C8 125.30(13) . . ?
C5 C4 Ce1 73.86(8) . . ?
C5 C4 C3 108.02(12) . . ?
C5 C4 C8 125.85(13) . . ?
C8 C4 Ce1 124.22(10) . . ?
Ce1 C10 H10 112.2 . . ?
C11 C10 Ce1 76.01(7) . . ?
C11 C10 H10 125.6 . . ?
C14 C10 Ce1 78.60(8) . . ?
C14 C10 C11 108.83(12) . . ?
C14 C10 H10 125.6 . . ?
C13 C14 Ce1 78.28(7) . . ?
C13 C14 C10 107.65(12) . . ?
C13 C14 C18 125.62(13) . . ?
C10 C14 Ce1 72.01(7) . . ?
C10 C14 C18 126.52(13) . . ?
C18 C14 Ce1 119.82(9) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Ce1 C1 H1 113.9 . . ?
C2 C1 Ce1 77.25(8) . . ?
C2 C1 H1 125.6 . . ?
C5 C1 Ce1 75.47(8) . . ?
C5 C1 C2 108.85(12) . . ?
C5 C1 H1 125.6 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C26 H26A 110.6 . . ?
O1 C26 H26B 110.6 . . ?
O1 C26 C27 105.66(12) . . ?
H26A C26 H26B 108.7 . . ?
C27 C26 H26A 110.6 . . ?
C27 C26 H26B 110.6 . . ?
C20 C25 H25 119.1 . . ?
C24 C25 C20 121.79(14) . . ?
C24 C25 H25 119.1 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.49(14) . . ?
C24 C23 H23 120.8 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C29 H29A 110.9 . . ?
O1 C29 H29B 110.9 . . ?
O1 C29 C28 104.14(11) . . ?
H29A C29 H29B 108.9 . . ?
C28 C29 H29A 110.9 . . ?
C28 C29 H29B 110.9 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.81(14) . . ?
C23 C24 H24 119.6 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C29 C28 H28A 111.1 . . ?
C29 C28 H28B 111.1 . . ?
C29 C28 C27 103.48(12) . . ?
H28A C28 H28B 109.0 . . ?
C27 C28 H28A 111.1 . . ?
C27 C28 H28B 111.1 . . ?
C26 C27 C28 104.81(12) . . ?
C26 C27 H27A 110.8 . . ?
C26 C27 H27B 110.8 . . ?
C28 C27 H27A 110.8 . . ?
C28 C27 H27B 110.8 . . ?
H27A C27 H27B 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O1 C26 C27 -154.93(11) . . . . ?
Ce1 O1 C29 C28 145.79(9) . . . . ?
Ce1 C3 C2 C1 -66.97(9) . . . . ?
Ce1 C3 C2 C6 120.17(13) . . . . ?
Ce1 C3 C4 C5 67.61(10) . . . . ?
Ce1 C3 C4 C8 -122.38(14) . . . . ?
Ce1 C2 C1 C5 -69.57(10) . . . . ?
Ce1 C13 C12 C11 -65.93(9) . . . . ?
Ce1 C13 C12 C16 118.39(14) . . . . ?
Ce1 C13 C14 C10 66.61(9) . . . . ?
Ce1 C13 C14 C18 -118.43(13) . . . . ?
Ce1 C12 C11 C10 -69.24(9) . . . . ?
Ce1 C12 C11 C15 112.79(14) . . . . ?
Ce1 C20 C25 C24 122.93(13) . . . . ?
Ce1 C11 C10 C14 -72.53(9) . . . . ?
Ce1 C5 C4 C3 -69.19(10) . . . . ?
Ce1 C5 C4 C8 120.88(14) . . . . ?
Ce1 C5 C1 C2 70.77(10) . . . . ?
Ce1 C10 C14 C13 -70.89(9) . . . . ?
Ce1 C10 C14 C18 114.21(14) . . . . ?
O1 C26 C27 C28 -15.21(17) . . . . ?
O1 C29 C28 C27 32.05(15) . . . . ?
C3 C2 C1 Ce1 68.84(9) . . . . ?
C3 C2 C1 C5 -0.73(16) . . . . ?
C2 C3 C4 Ce1 -67.94(9) . . . . ?
C2 C3 C4 C5 -0.33(15) . . . . ?
C2 C3 C4 C8 169.68(13) . . . . ?
C13 C12 C11 Ce1 69.42(9) . . . . ?
C13 C12 C11 C10 0.18(15) . . . . ?
C13 C12 C11 C15 -177.79(13) . . . . ?
C12 C13 C14 Ce1 -66.38(9) . . . . ?
C12 C13 C14 C10 0.23(15) . . . . ?
C12 C13 C14 C18 175.19(13) . . . . ?
C12 C11 C10 Ce1 72.49(9) . . . . ?
C12 C11 C10 C14 -0.04(15) . . . . ?
C21 C20 C19 Ce1 98.68(12) . . . . ?
C21 C20 C25 C24 4.8(2) . . . . ?
C21 C22 C23 C24 1.6(2) . . . . ?
C20 C21 C22 C23 0.6(2) . . . . ?
C20 C25 C24 C23 -2.8(2) . . . . ?
C19 C20 C25 C24 -179.86(13) . . . . ?
C11 C10 C14 Ce1 70.77(9) . . . . ?
C11 C10 C14 C13 -0.12(15) . . . . ?
C11 C10 C14 C18 -175.02(13) . . . . ?
C22 C21 C20 Ce1 -111.99(13) . . . . ?
C22 C21 C20 C19 -179.06(13) . . . . ?
C22 C21 C20 C25 -3.74(19) . . . . ?
C22 C23 C24 C25 -0.6(2) . . . . ?
C4 C3 C2 Ce1 67.62(9) . . . . ?
C4 C3 C2 C1 0.65(15) . . . . ?
C4 C3 C2 C6 -172.21(13) . . . . ?
C4 C5 C1 Ce1 -70.24(10) . . . . ?
C4 C5 C1 C2 0.53(16) . . . . ?
C14 C13 C12 Ce1 65.67(9) . . . . ?
C14 C13 C12 C11 -0.26(15) . . . . ?
C14 C13 C12 C16 -175.94(13) . . . . ?
C7 C3 C2 Ce1 -118.71(13) . . . . ?
C7 C3 C2 C1 174.32(13) . . . . ?
C7 C3 C2 C6 1.5(2) . . . . ?
C7 C3 C4 Ce1 118.26(13) . . . . ?
C7 C3 C4 C5 -174.12(13) . . . . ?
C7 C3 C4 C8 -4.1(2) . . . . ?
C1 C5 C4 Ce1 69.06(10) . . . . ?
C1 C5 C4 C3 -0.12(16) . . . . ?
C1 C5 C4 C8 -170.06(14) . . . . ?
C6 C2 C1 Ce1 -118.26(13) . . . . ?
C6 C2 C1 C5 172.17(13) . . . . ?
C15 C11 C10 Ce1 -109.52(13) . . . . ?
C15 C11 C10 C14 177.95(13) . . . . ?
C26 O1 C29 C28 -42.80(13) . . . . ?
C25 C20 C19 Ce1 -76.37(13) . . . . ?
C16 C12 C11 Ce1 -114.91(14) . . . . ?
C16 C12 C11 C10 175.86(13) . . . . ?
C16 C12 C11 C15 -2.1(2) . . . . ?
C29 O1 C26 C27 36.08(15) . . . . ?
C29 C28 C27 C26 -10.11(17) . . . . ?
C17 C13 C12 Ce1 -123.27(13) . . . . ?
C17 C13 C12 C11 170.80(13) . . . . ?
C17 C13 C12 C16 -4.9(2) . . . . ?
C17 C13 C14 Ce1 122.46(13) . . . . ?
C17 C13 C14 C10 -170.93(13) . . . . ?
C17 C13 C14 C18 4.0(2) . . . . ?
C9 C5 C4 Ce1 -116.50(15) . . . . ?
C9 C5 C4 C3 174.31(14) . . . . ?
C9 C5 C4 C8 4.4(2) . . . . ?
C9 C5 C1 Ce1 115.23(15) . . . . ?
C9 C5 C1 C2 -174.00(14) . . . . ?

_olex2_submission_original_sample_id PLA21005
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details ?
_oxdiff_exptl_absorpt_empirical_full_max 1.261
_oxdiff_exptl_absorpt_empirical_full_min 0.795
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_pla21042_refinalized
_database_code_depnum_ccdc_archive 'CCDC 2121205'
loop_
_audit_author_name
_audit_author_address
'Amy Kynman'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_audit_creation_date             2021-11-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H72 Mg2 N4 O2, 0.5(C7 H8)'
_chemical_formula_sum            'C57.50 H76 Mg2 N4 O2'
_chemical_formula_weight         903.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mg2 O2 N4 C57 H72'
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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   13.1713(2)
_cell_length_b                   18.0503(2)
_cell_length_c                   23.2076(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.996(2)
_cell_angle_gamma                90
_cell_volume                     5329.61(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40071
_cell_measurement_temperature    99.99(13)
_cell_measurement_theta_max      75.9820
_cell_measurement_theta_min      3.1250
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0953
0 -2 1 0.0781
0 1 -1 0.0859
0 -1 -1 0.1008
0 -1 0 0.0783
0 1 0 0.0841
-1 1 2 0.0879
-1 0 2 0.0841
1 1 -2 0.0859
2 -1 -2 0.0839
1 -1 -1 0.0867
-1 -2 1 0.0757
2 0 -1 0.0667
2 0 1 0.0532
-2 -1 -2 0.0733
5 -2 9 0.0422

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9978 -0.0117 -0.0093 -0.0971 0.0716 0.0091
0.0146 -2.0177 0.9774 0.0541 0.0204 0.1757
-0.0077 1.0103 -0.9886 -0.0541 -0.0312 -0.0904
0.0063 -1.0043 -1.0110 -0.0542 -0.0529 0.0801
0.0070 -1.0073 -0.0112 -0.0000 -0.0108 0.0853
-0.0070 1.0073 0.0112 0.0000 0.0108 -0.0853
-1.0034 0.9895 2.0015 0.0113 0.1666 -0.0659
-0.9965 -0.0178 1.9903 0.0112 0.1557 0.0194
0.9895 1.0251 -1.9791 -0.0112 -0.1449 -0.1047
2.0012 -0.9778 -1.9922 0.0858 -0.2382 0.0567
1.0041 -0.9926 -1.0017 0.0429 -0.1245 0.0710
-0.9832 -2.0294 0.9681 -0.0430 0.0920 0.1848
1.9950 0.0265 -0.9812 0.1400 -0.1853 -0.0234
1.9963 0.0204 1.0184 0.2482 -0.1011 -0.0131
-1.9900 -1.0247 -2.0293 -0.3024 0.0482 0.0932
5.2847 -1.7004 8.8384 0.9892 -0.0258 0.1440

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            104258
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.414
_diffrn_reflns_theta_min         3.143
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -73.00   0.50    2.69    --  -47.45-125.00 178.00   94
  2  ω    -86.00 -13.00   0.50    2.69    --  -47.45 125.00-103.00  146
  3  ω   -120.00 -60.00   0.50    2.69    --  -47.45-145.00  12.00  120
  4  ω   -101.00 -23.00   0.50    2.69    --  -47.45 145.00  63.00  156
  5  ω     45.00 107.00   0.50    2.69    --   47.45-145.00  12.00  124
  6  ω     34.00  95.00   0.50    2.69    --   47.45-125.00 178.00  122
  7  ω    -86.00 -13.00   0.50   10.74    --  -86.25 125.00-103.00  146
  8  ω   -153.00 -60.00   0.50   10.74    --  -86.25-145.00  12.00  186
  9  ω   -101.00 -23.00   0.50   10.74    --  -86.25 145.00  63.00  156
 10  ω   -159.00 -73.00   0.50   10.74    --  -86.25-125.00 178.00  172
 11  ω     95.00 155.00   0.50   10.74    --  107.75 125.00-103.00  120
 12  ω    100.00 126.00   0.50   10.74    --  107.75-145.00  12.00   52
 13  ω     49.00  74.00   0.50   10.74    --  107.75-125.00 178.00   50
 14  ω    100.00 127.00   0.50   10.74    --  107.75 145.00  63.00   54
 15  ω   -119.00 -86.00   0.50    2.69    --  -47.45 -57.00-120.00   66
 16  ω    -16.00  23.00   0.50    2.69    --  -47.45  19.00 -30.00   78
 17  ω   -118.00 -83.00   0.50    2.69    --  -47.45 -57.00 120.00   70
 18  ω    -13.00  14.00   0.50    2.69    --  -47.45  19.00   0.00   54
 19  ω   -119.00 -90.00   0.50    2.69    --  -47.45-125.00  30.00   58
 20  ω   -116.00 -84.00   0.50    2.69    --  -47.45 -57.00 -30.00   64
 21  ω    -21.00  25.00   0.50    2.69    --  -47.45  19.00  30.00   92
 22  ω   -120.00 -87.00   0.50    2.69    --  -47.45 -57.00  90.00   66
 23  ω   -116.00 -82.00   0.50    2.69    --  -47.45 -57.00  30.00   68
 24  ω     83.00 114.00   0.50    2.69    --   47.45  57.00 -90.00   62
 25  ω     82.00 107.00   0.50    2.69    --   47.45  57.00-150.00   50
 26  ω   -146.00-119.00   0.50   10.74    --  -86.25 -54.00  55.00   54
 27  ω   -109.00 -72.00   0.50   10.74    --  -86.25 -54.00  55.00   74
 28  ω     35.00  92.00   0.50   10.74    --  107.75-125.00 -90.00  114
 29  ω     99.00 128.00   0.50   10.74    --  107.75 -77.00  90.00   58
 30  ω     36.00  90.00   0.50   10.74    --  107.75 -77.00 -30.00  108
 31  ω     47.00  73.00   0.50   10.74    --  107.75 -61.00-120.00   52
 32  ω    124.00 177.00   0.50   10.74    --  107.75  77.00-150.00  106
 33  ω    103.00 133.00   0.50   10.74    --  107.75  77.00-120.00   60
 34  ω     45.00  73.00   0.50   10.74    --  107.75 -61.00-150.00   56
 35  ω     61.00 101.00   0.50   10.74    --  107.75 -94.00 150.00   80
 36  ω     37.00  70.00   0.50   10.74    --  107.75 -61.00 -90.00   66
 37  ω     44.00  82.00   0.50   10.74    --  107.75-125.00 -60.00   76
 38  ω     41.00 112.00   0.50   10.74    --  107.75-125.00  60.00  142
 39  ω     97.00 178.00   0.50   10.74    --  107.75  51.00  59.97  162
 40  ω     40.00  67.00   0.50   10.74    --  107.75 -77.00  90.00   54
 41  ω     95.00 177.00   0.50   10.74    --  107.75  15.00 -30.00  164
 42  ω     52.00 106.00   0.50   10.74    --  107.75 -94.00 -60.00  108
 43  ω     92.00 166.00   0.50   10.74    --  107.75  61.00 150.00  148
 44  ω     35.00  68.00   0.50   10.74    --  107.75 -94.00 -90.00   66
 45  ω     78.00 106.00   0.50   10.74    --  107.75-100.00-173.99   56
 46  ω     96.00 175.00   0.50   10.74    --  107.75  45.00-180.00  158
 47  ω     36.00  71.00   0.50   10.74    --  107.75 -61.00 150.00   70
 48  ω     45.00 106.00   0.50   10.74    --  107.75 -94.00  90.00  122
 49  ω     36.00  87.00   0.50   10.74    --  107.75-125.00 150.00  102
 50  ω     48.00  74.00   0.50   10.74    --  107.75-100.00-173.99   52
 51  ω     69.00 106.00   0.50   10.74    --  107.75 -94.00 -30.00   74
 52  ω     96.00 161.00   0.50   10.74    --  107.75  15.00  90.00  130
 53  ω     38.00  67.00   0.50   10.74    --  107.75 -94.00 -30.00   58
 54  ω     74.00 104.00   0.50   10.74    --  107.75 -94.00 -90.00   60
 55  ω     36.00  67.00   0.50   10.74    --  107.75 -97.00-139.23   62
 56  ω     81.00 106.00   0.50   10.74    --  107.75 -97.00-139.23   50
 57  ω     35.00 107.00   0.50   10.74    --  107.75-108.00-123.36  144
 58  ω     38.00  73.00   0.50   10.74    --  107.75 -61.00  90.00   70
 59  ω     65.00 106.00   0.50   10.74    --  107.75 -99.00  72.29   82
 60  ω     95.00 123.00   0.50   10.74    --  107.75  15.00   0.00   56
 61  ω    130.00 175.00   0.50   10.74    --  107.75  15.00   0.00   90
 62  ω     78.00 106.00   0.50   10.74    --  107.75 -94.00-120.00   56
 63  ω     35.00 107.00   0.50   10.74    --  107.75-102.00  48.76  144
 64  ω     66.00 106.00   0.50   10.74    --  107.75 -97.00 126.16   80
 65  ω    105.00 145.00   0.50   10.74    --  107.75  77.00  90.00   80
 66  ω     46.00  89.00   0.50   10.74    --  107.75-125.00  30.00   86
 67  ω     37.00  68.00   0.50   10.74    --  107.75 -61.00  30.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0967585000
_diffrn_orient_matrix_UB_12      0.0001044000
_diffrn_orient_matrix_UB_13      0.0540905000
_diffrn_orient_matrix_UB_21      -0.0722507000
_diffrn_orient_matrix_UB_22      0.0097866000
_diffrn_orient_matrix_UB_23      0.0421678000
_diffrn_orient_matrix_UB_31      -0.0081990000
_diffrn_orient_matrix_UB_32      -0.0847574000
_diffrn_orient_matrix_UB_33      0.0048932000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9334
_reflns_number_total             11176
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         11176
_refine_ls_number_restraints     524
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.049
_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)+(0.0844P)²+4.5565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1696
_refine_special_details          
'toluene refined on special position in part -1 with half occupancy. Stronger than usual SIMU restraints, otherwise structure would not refine'
_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
 C56-C57 = C56-C61 = C58-C59
 1.39 with sigma of 0.02
 C57-C58 = C59-C60 = C60-C61
 1.38 with sigma of 0.02
 C55-C56
 1.51 with sigma of 0.02
 C23A-C24A = C25A-C26A = C26A-C27A
 1.38 with sigma of 0.02
 C22A-C23A = C22A-C27A = C24A-C25A
 1.39 with sigma of 0.02
 C58-C60 = C59-C61
 2.4 with sigma of 0.04
 C57-C59
 2.39 with sigma of 0.04
 C55-C57 = C55-C61
 2.52 with sigma of 0.04
 C56-C58
 2.42 with sigma of 0.04
 C56-C60
 2.41 with sigma of 0.04
 C24A-C26A = C25A-C27A
 2.4 with sigma of 0.04
 C22A-C26A
 2.41 with sigma of 0.04
 C22A-C24A
 2.42 with sigma of 0.04
 C23A-C25A
 2.39 with sigma of 0.04
 C11-C12A \\sim C11-C13B
 with sigma of 0.02
 C11-C13A \\sim C11-C14B
 with sigma of 0.02
 C11-C14A \\sim C11-C12B
 with sigma of 0.02
 C56-C60 \\sim C56-C58 \\sim C61-C59 \\sim C57-C61 \\sim C58-C60 \\sim C57-C59
 with sigma of 0.04
 C55-C61 \\sim C55-C57
 with sigma of 0.04
 C56-C57 \\sim C57-C58 \\sim C58-C59 \\sim C59-C60 \\sim C60-C61 \\sim C61-C56
 with sigma of 0.02
 C22A-C23A \\sim C23A-C24A \\sim C24A-C25A \\sim C25A-C26A \\sim C26A-C27A
\\sim C27A-C22A
 with sigma of 0.02
 C22A-C26A \\sim C22A-C24A \\sim C27A-C25A \\sim C23A-C27A \\sim C24A-C26A
\\sim C23A-C25A
 with sigma of 0.04
 C22A-C23A \\sim C22B-C23B
 with sigma of 0.02
 C24A-C26A \\sim C24B-C26B
 with sigma of 0.04
 C24A-C25A \\sim C24B-C25B
 with sigma of 0.02
 C21A-C22A \\sim C21B-C22B
 with sigma of 0.02
 C23A-C25A \\sim C23B-C25B
 with sigma of 0.04
 C22A-C27A \\sim C22B-C27B
 with sigma of 0.02
 C25A-C26A \\sim C25B-C26B
 with sigma of 0.02
 C23A-C27A \\sim C23B-C27B
 with sigma of 0.04
 C26A-C27A \\sim C26B-C27B
 with sigma of 0.02
 C23A-C24A \\sim C23B-C24B
 with sigma of 0.02
 C25A-C27A \\sim C25B-C27B
 with sigma of 0.04
 Mg1-C21A \\sim Mg1-C21B
 with sigma of 0.04
 Mg1-C22A \\sim Mg1-C22B
 with sigma of 0.04
 Mg1-C23A \\sim Mg1-C23B
 with sigma of 0.04
 Mg1-C27A \\sim Mg1-C27B
 with sigma of 0.04
 C21A-C23A \\sim C21B-C23B
 with sigma of 0.04
 C21A-C27A \\sim C21B-C27B
 with sigma of 0.04
 C22A-C24A \\sim C22B-C24B
 with sigma of 0.04
 C22A-C26A \\sim C22B-C26B
 with sigma of 0.04
3. Restrained planarity
 C55, C56, C57, C58, C59, C60, C61
 with sigma of 0.1
 C22A, C23A, C24A, C25A, C26A, C27A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C21B \\sim C21A \\sim C22A \\sim C22B \\sim C23A \\sim C23B \\sim C24A \\sim
C24B \\sim C25A \\sim C25B \\sim C26A \\sim C26B \\sim C27B \\sim C27A: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
Uanis(C22A) \\sim Ueq, Uanis(C22B) \\sim Ueq, Uanis(C21B) \\sim Ueq,
Uanis(C21A) \\sim Ueq, Uanis(C27B) \\sim Ueq, Uanis(C27A) \\sim Ueq,
Uanis(C23B) \\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(C24A) \\sim Ueq,
Uanis(C24B) \\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C25B) \\sim Ueq,
Uanis(C26A) \\sim Ueq, Uanis(C26B) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
5. Rigid body (RIGU) restrains
 C55, C56, C57, C58, C59, C60, C61
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22A, C23A, C24A, C25A, C26A, C27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C12B)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(1)
 Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13A)=Sof(H13A)=Sof(H13B)=
 Sof(H13C)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(1)
 Sof(C27B)=Sof(H27B)=Sof(C22B)=Sof(C21B)=Sof(H21C)=Sof(H21D)=Sof(C23B)=
 Sof(H23B)=Sof(C24B)=Sof(H24B)=Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26B)=1-FVAR(2)
 Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=
 Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=FVAR(2)
 Fixed Sof: C55(0.5) H55A(0.5) H55B(0.5) H55C(0.5) C56(0.5) C57(0.5) H57(0.5)
 C58(0.5) H58(0.5) C59(0.5) H59(0.5) C60(0.5) H60(0.5) C61(0.5) H61(0.5)
7.a Ternary CH refined with riding coordinates:
 C45(H45), C18(H18)
7.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C21A(H21A,H21B), C21B(H21C,H21D)
7.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C30(H30), C5(H5), C42(H42), C3(H3), C15(H15), C43(H43), C54(H54),
 C16(H16), C53(H53), C50(H50), C52(H52), C51(H51), C57(H57), C58(H58), C59(H59),
  C60(H60), C61(H61), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A),
 C27A(H27A), C27B(H27B), C23B(H23B), C24B(H24B), C25B(H25B), C26B(H26B)
7.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C46(H46A,H46B,H46C), C36(H36A,H36B,H36C), C9(H9A,H9B,
 H9C), C37(H37A,H37B,H37C), C20(H20A,H20B,H20C), C41(H41A,H41B,H41C), C39(H39A,
 H39B,H39C), C8(H8A,H8B,H8C), C40(H40A,H40B,H40C), C47(H47A,H47B,H47C),
 C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C12A(H12A,H12B,H12C), C13A(H13A,H13B,
 H13C), C14A(H14A,H14B,H14C), C14B(H14D,H14E,H14F), C12B(H12D,H12E,H12F),
 C13B(H13D,H13E,H13F), C55(H55A,H55B,H55C)
;
_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
Mg1 Mg 0.41160(5) 0.69940(4) 0.71044(3) 0.02739(16) Uani 1 1 d D . . . .
Mg2 Mg 0.51712(5) 0.61422(4) 0.63289(3) 0.02747(16) Uani 1 1 d . . . . .
O2 O 0.55577(10) 0.66403(7) 0.71436(6) 0.0272(3) Uani 1 1 d . . . . .
O1 O 0.38430(10) 0.67204(7) 0.62344(6) 0.0272(3) Uani 1 1 d . . . . .
N1 N 0.23657(13) 0.58700(9) 0.66483(8) 0.0277(3) Uani 1 1 d . . . . .
N3 N 0.57085(13) 0.51118(9) 0.73967(8) 0.0280(3) Uani 1 1 d . . . . .
N2 N 0.30021(13) 0.55353(10) 0.75557(8) 0.0312(4) Uani 1 1 d . . . . .
N4 N 0.45125(13) 0.45126(9) 0.67730(8) 0.0288(4) Uani 1 1 d . . . . .
C1 C 0.28255(15) 0.67211(10) 0.59142(9) 0.0262(4) Uani 1 1 d . . . . .
C44 C 0.51385(15) 0.51145(11) 0.68166(9) 0.0282(4) Uani 1 1 d . . . . .
C32 C 0.74678(16) 0.53123(11) 0.80051(10) 0.0314(4) Uani 1 1 d . . . . .
H32 H 0.751024 0.479296 0.807335 0.038 Uiso 1 1 calc R U . . .
C28 C 0.64512(15) 0.63790(11) 0.75189(9) 0.0266(4) Uani 1 1 d . . . . .
C17 C 0.30749(15) 0.60755(11) 0.71654(9) 0.0279(4) Uani 1 1 d . . . . .
C2 C 0.24748(16) 0.71450(10) 0.53859(9) 0.0280(4) Uani 1 1 d . . . . .
C30 C 0.82121(15) 0.65151(11) 0.81489(10) 0.0310(4) Uani 1 1 d . . . . .
H30 H 0.878788 0.682867 0.832536 0.037 Uiso 1 1 calc R U . . .
C5 C 0.10223(15) 0.62882(11) 0.57919(9) 0.0300(4) Uani 1 1 d . . . . .
H5 H 0.053549 0.600542 0.593943 0.036 Uiso 1 1 calc R U . . .
C31 C 0.83201(16) 0.57576(12) 0.82692(10) 0.0322(4) Uani 1 1 d . . . . .
C6 C 0.20746(15) 0.63063(11) 0.61087(9) 0.0275(4) Uani 1 1 d . . . . .
C33 C 0.65555(15) 0.56132(11) 0.76433(9) 0.0283(4) Uani 1 1 d . . . . .
C42 C 0.54330(16) 0.45204(11) 0.77061(10) 0.0314(4) Uani 1 1 d . . . . .
H42 H 0.572386 0.440212 0.811444 0.038 Uiso 1 1 calc R U . . .
C3 C 0.14176(16) 0.71000(11) 0.50777(10) 0.0312(4) Uani 1 1 d . . . . .
H3 H 0.118935 0.737472 0.471820 0.037 Uiso 1 1 calc R U . . .
C7 C 0.32216(17) 0.76325(12) 0.51370(10) 0.0333(4) Uani 1 1 d . . . . .
C15 C 0.18721(16) 0.52108(11) 0.67260(10) 0.0328(4) Uani 1 1 d . . . . .
H15 H 0.135031 0.495735 0.643285 0.039 Uiso 1 1 calc R U . . .
C34 C 0.72494(16) 0.76877(11) 0.76817(10) 0.0331(4) Uani 1 1 d . . . . .
C43 C 0.46745(16) 0.41471(11) 0.73158(10) 0.0325(4) Uani 1 1 d . . . . .
H43 H 0.431827 0.371679 0.739548 0.039 Uiso 1 1 calc R U . . .
C45 C 0.37978(16) 0.42334(11) 0.62151(10) 0.0329(4) Uani 1 1 d . . . . .
H45 H 0.309503 0.413949 0.629049 0.040 Uiso 1 1 calc R U . . .
C29 C 0.73092(15) 0.68415(11) 0.77847(9) 0.0287(4) Uani 1 1 d . . . . .
C54 C 0.71955(18) 0.49614(12) 0.58379(11) 0.0372(5) Uani 1 1 d . . . . .
H54 H 0.659838 0.474699 0.556965 0.045 Uiso 1 1 calc R U . . .
C4 C 0.06763(16) 0.66796(13) 0.52618(10) 0.0339(4) Uani 1 1 d . . . . .
C49 C 0.71542(17) 0.57065(12) 0.60028(10) 0.0347(5) Uani 1 1 d . . . . .
C38 C 0.93184(17) 0.54000(13) 0.86669(11) 0.0371(5) Uani 1 1 d . . . . .
C16 C 0.22727(17) 0.50010(12) 0.72932(11) 0.0354(5) Uani 1 1 d . . . . .
H16 H 0.209195 0.456975 0.747938 0.042 Uiso 1 1 calc R U . . .
C18 C 0.35462(18) 0.55203(13) 0.82018(10) 0.0369(5) Uani 1 1 d . . . . .
H18 H 0.387641 0.502108 0.829641 0.044 Uiso 1 1 calc R U . . .
C35 C 0.7102(2) 0.78724(13) 0.70209(11) 0.0428(5) Uani 1 1 d . . . . .
H35A H 0.771114 0.769470 0.689179 0.064 Uiso 1 1 calc R U . . .
H35B H 0.703727 0.841004 0.696452 0.064 Uiso 1 1 calc R U . . .
H35C H 0.646407 0.763068 0.678378 0.064 Uiso 1 1 calc R U . . .
C46 C 0.36588(18) 0.47939(12) 0.57160(10) 0.0379(5) Uani 1 1 d . . . . .
H46A H 0.337294 0.525451 0.583356 0.057 Uiso 1 1 calc R U . . .
H46B H 0.317269 0.459630 0.535540 0.057 Uiso 1 1 calc R U . . .
H46C H 0.434069 0.489408 0.563588 0.057 Uiso 1 1 calc R U . . .
C53 C 0.80803(19) 0.45295(13) 0.60544(12) 0.0429(5) Uani 1 1 d . . . . .
H53 H 0.808946 0.403150 0.592346 0.051 Uiso 1 1 calc R U . . .
C36 C 0.63451(17) 0.80144(12) 0.79031(12) 0.0410(5) Uani 1 1 d . . . . .
H36A H 0.567321 0.784200 0.764739 0.062 Uiso 1 1 calc R U . . .
H36B H 0.637368 0.855642 0.788918 0.062 Uiso 1 1 calc R U . . .
H36C H 0.640999 0.785362 0.831442 0.062 Uiso 1 1 calc R U . . .
C9 C 0.40079(19) 0.71421(14) 0.49317(12) 0.0416(5) Uani 1 1 d . . . . .
H9A H 0.362709 0.679620 0.462604 0.062 Uiso 1 1 calc R U . . .
H9B H 0.442877 0.686288 0.527260 0.062 Uiso 1 1 calc R U . . .
H9C H 0.447162 0.745298 0.476478 0.062 Uiso 1 1 calc R U . . .
C48 C 0.62246(18) 0.61774(13) 0.57570(11) 0.0367(5) Uani 1 1 d . . . . .
H48A H 0.585476 0.600073 0.535339 0.044 Uiso 1 1 calc R U . . .
H48B H 0.645229 0.669444 0.572185 0.044 Uiso 1 1 calc R U . . .
C37 C 0.82502(17) 0.80792(12) 0.80315(11) 0.0391(5) Uani 1 1 d . . . . .
H37A H 0.835337 0.798707 0.845895 0.059 Uiso 1 1 calc R U . . .
H37B H 0.818353 0.861323 0.795478 0.059 Uiso 1 1 calc R U . . .
H37C H 0.885465 0.788809 0.790482 0.059 Uiso 1 1 calc R U . . .
C50 C 0.80409(19) 0.59745(14) 0.64258(11) 0.0413(5) Uani 1 1 d . . . . .
H50 H 0.803726 0.646957 0.656418 0.050 Uiso 1 1 calc R U . . .
C20 C 0.44067(18) 0.60933(13) 0.83647(10) 0.0389(5) Uani 1 1 d . . . . .
H20A H 0.489891 0.602375 0.811667 0.058 Uiso 1 1 calc R U . . .
H20B H 0.478223 0.603848 0.878603 0.058 Uiso 1 1 calc R U . . .
H20C H 0.409803 0.658990 0.829712 0.058 Uiso 1 1 calc R U . . .
C52 C 0.89535(19) 0.48181(14) 0.64609(12) 0.0428(5) Uani 1 1 d . . . . .
H52 H 0.956257 0.452267 0.660739 0.051 Uiso 1 1 calc R U . . .
C51 C 0.89245(19) 0.55378(14) 0.66486(12) 0.0435(5) Uani 1 1 d . . . . .
H51 H 0.951284 0.573843 0.693289 0.052 Uiso 1 1 calc R U . . .
C41 C 0.9037(2) 0.49454(15) 0.91614(12) 0.0466(6) Uani 1 1 d . . . . .
H41A H 0.854256 0.455192 0.898228 0.070 Uiso 1 1 calc R U . . .
H41B H 0.871097 0.526914 0.940174 0.070 Uiso 1 1 calc R U . . .
H41C H 0.967576 0.472427 0.941629 0.070 Uiso 1 1 calc R U . . .
C39 C 0.98080(18) 0.48844(14) 0.82834(12) 0.0439(6) Uani 1 1 d . . . . .
H39A H 1.042955 0.464104 0.853713 0.066 Uiso 1 1 calc R U . . .
H39B H 1.001330 0.517555 0.797540 0.066 Uiso 1 1 calc R U . . .
H39C H 0.929272 0.450841 0.809368 0.066 Uiso 1 1 calc R U . . .
C8 C 0.2635(2) 0.80808(14) 0.45906(12) 0.0434(5) Uani 1 1 d . . . . .
H8A H 0.312974 0.840934 0.446494 0.065 Uiso 1 1 calc R U . . .
H8B H 0.208381 0.837768 0.469360 0.065 Uiso 1 1 calc R U . . .
H8C H 0.231534 0.774177 0.426416 0.065 Uiso 1 1 calc R U . . .
C40 C 1.01409(18) 0.59779(14) 0.89616(12) 0.0467(6) Uani 1 1 d . . . . .
H40A H 0.984276 0.630918 0.920980 0.070 Uiso 1 1 calc R U . . .
H40B H 1.034625 0.626719 0.865266 0.070 Uiso 1 1 calc R U . . .
H40C H 1.075985 0.572713 0.921105 0.070 Uiso 1 1 calc R U . . .
C47 C 0.4215(2) 0.35011(13) 0.60402(12) 0.0480(6) Uani 1 1 d . . . . .
H47A H 0.488864 0.358635 0.594500 0.072 Uiso 1 1 calc R U . . .
H47B H 0.370954 0.329594 0.569025 0.072 Uiso 1 1 calc R U . . .
H47C H 0.431566 0.315097 0.637288 0.072 Uiso 1 1 calc R U . . .
C10 C 0.3807(2) 0.81915(13) 0.56077(12) 0.0462(6) Uani 1 1 d . . . . .
H10A H 0.422787 0.792354 0.595520 0.069 Uiso 1 1 calc R U . . .
H10B H 0.329579 0.850811 0.573065 0.069 Uiso 1 1 calc R U . . .
H10C H 0.426924 0.849865 0.543695 0.069 Uiso 1 1 calc R U . . .
C19 C 0.2741(2) 0.56165(17) 0.85634(12) 0.0498(6) Uani 1 1 d . . . . .
H19A H 0.239338 0.609790 0.847096 0.075 Uiso 1 1 calc R U . . .
H19B H 0.309644 0.559301 0.898984 0.075 Uiso 1 1 calc R U . . .
H19C H 0.221640 0.522040 0.846215 0.075 Uiso 1 1 calc R U . . .
C11 C -0.04731(18) 0.66465(16) 0.48939(11) 0.0456(6) Uani 1 1 d D . . . .
C12A C -0.0812(3) 0.5782(3) 0.4854(2) 0.0659(15) Uani 0.684(6) 1 d D . P A 1
H12A H -0.034086 0.549759 0.467356 0.099 Uiso 0.684(6) 1 calc R U P A 1
H12B H -0.153652 0.573299 0.460906 0.099 Uiso 0.684(6) 1 calc R U P A 1
H12C H -0.076538 0.559291 0.525609 0.099 Uiso 0.684(6) 1 calc R U P A 1
C13A C -0.1168(3) 0.7026(3) 0.5219(2) 0.0631(15) Uani 0.684(6) 1 d D . P A 1
H13A H -0.105064 0.681518 0.561956 0.095 Uiso 0.684(6) 1 calc R U P A 1
H13B H -0.190494 0.695623 0.500000 0.095 Uiso 0.684(6) 1 calc R U P A 1
H13C H -0.100476 0.755689 0.524936 0.095 Uiso 0.684(6) 1 calc R U P A 1
C14A C -0.0629(4) 0.6893(5) 0.4269(2) 0.075(2) Uani 0.684(6) 1 d D . P A 1
H14A H -0.047162 0.742312 0.426225 0.112 Uiso 0.684(6) 1 calc R U P A 1
H14B H -0.136054 0.680516 0.404790 0.112 Uiso 0.684(6) 1 calc R U P A 1
H14C H -0.015938 0.661438 0.408328 0.112 Uiso 0.684(6) 1 calc R U P A 1
C14B C -0.0522(8) 0.6332(8) 0.4297(5) 0.077(4) Uani 0.316(6) 1 d D . P A 2
H14D H -0.004503 0.660744 0.411398 0.115 Uiso 0.316(6) 1 calc R U P A 2
H14E H -0.124225 0.637206 0.404411 0.115 Uiso 0.316(6) 1 calc R U P A 2
H14F H -0.031270 0.581019 0.433824 0.115 Uiso 0.316(6) 1 calc R U P A 2
C12B C -0.1202(6) 0.6395(8) 0.5215(5) 0.069(4) Uani 0.316(6) 1 d D . P A 2
H12D H -0.111086 0.586155 0.528839 0.103 Uiso 0.316(6) 1 calc R U P A 2
H12E H -0.192153 0.649364 0.497880 0.103 Uiso 0.316(6) 1 calc R U P A 2
H12F H -0.107331 0.665793 0.559627 0.103 Uiso 0.316(6) 1 calc R U P A 2
C13B C -0.0864(6) 0.7522(5) 0.4743(5) 0.064(3) Uani 0.316(6) 1 d D . P A 2
H13D H -0.072209 0.780705 0.511427 0.096 Uiso 0.316(6) 1 calc R U P A 2
H13E H -0.161998 0.753097 0.454985 0.096 Uiso 0.316(6) 1 calc R U P A 2
H13F H -0.048063 0.774105 0.447493 0.096 Uiso 0.316(6) 1 calc R U P A 2
C55 C 0.3480(10) 0.5223(9) 1.0353(6) 0.161(6) Uiso 0.5 1 d D U P B -1
H55A H 0.284883 0.517736 1.002044 0.242 Uiso 0.5 1 calc R U P B -1
H55B H 0.351986 0.572576 1.051680 0.242 Uiso 0.5 1 calc R U P B -1
H55C H 0.344667 0.486425 1.066392 0.242 Uiso 0.5 1 calc R U P B -1
C56 C 0.4409(8) 0.5078(5) 1.0139(4) 0.105(3) Uiso 0.5 1 d D U P B -1
C57 C 0.4591(7) 0.4504(5) 0.9806(4) 0.079(2) Uiso 0.5 1 d D U P B -1
H57 H 0.410280 0.410931 0.969274 0.095 Uiso 0.5 1 calc R U P B -1
C58 C 0.5608(8) 0.4522(6) 0.9624(5) 0.107(3) Uiso 0.5 1 d D U P B -1
H58 H 0.579643 0.416205 0.937129 0.129 Uiso 0.5 1 calc R U P B -1
C59 C 0.6247(7) 0.5122(5) 0.9865(4) 0.081(2) Uiso 0.5 1 d D U P B -1
H59 H 0.691378 0.517843 0.978402 0.097 Uiso 0.5 1 calc R U P B -1
C60 C 0.5929(10) 0.5616(7) 1.0208(6) 0.142(5) Uiso 0.5 1 d D U P B -1
H60 H 0.643060 0.599655 1.034850 0.170 Uiso 0.5 1 calc R U P B -1
C61 C 0.5044(10) 0.5695(7) 1.0399(7) 0.152(5) Uiso 0.5 1 d D U P B -1
H61 H 0.488483 0.607190 1.064774 0.183 Uiso 0.5 1 calc R U P B -1
C21A C 0.3580(4) 0.8032(4) 0.7399(3) 0.0353(13) Uani 0.739(5) 1 d D U P C 1
H21A H 0.388593 0.811315 0.783133 0.042 Uiso 0.739(5) 1 calc R U P C 1
H21B H 0.375203 0.845849 0.717381 0.042 Uiso 0.739(5) 1 calc R U P C 1
C22A C 0.2435(4) 0.7906(4) 0.7262(2) 0.0355(9) Uani 0.739(5) 1 d D U P C 1
C23A C 0.1764(3) 0.8108(2) 0.67160(17) 0.0452(9) Uani 0.739(5) 1 d D U P C 1
H23A H 0.203374 0.839971 0.644857 0.054 Uiso 0.739(5) 1 calc R U P C 1
C24A C 0.0716(3) 0.7898(2) 0.65493(19) 0.0589(11) Uani 0.739(5) 1 d D U P C 1
H24A H 0.028191 0.804282 0.617214 0.071 Uiso 0.739(5) 1 calc R U P C 1
C25A C 0.0301(4) 0.7475(3) 0.6935(3) 0.0658(13) Uani 0.739(5) 1 d D U P C 1
H25A H -0.041440 0.732563 0.682019 0.079 Uiso 0.739(5) 1 calc R U P C 1
C26A C 0.0933(3) 0.7275(3) 0.7482(2) 0.0562(11) Uani 0.739(5) 1 d D U P C 1
H26A H 0.065821 0.698554 0.774860 0.067 Uiso 0.739(5) 1 calc R U P C 1
C27A C 0.1973(3) 0.75007(19) 0.7642(2) 0.0449(9) Uani 0.739(5) 1 d D U P C 1
H27A H 0.239321 0.737393 0.802706 0.054 Uiso 0.739(5) 1 calc R U P C 1
C27B C 0.2295(9) 0.7650(6) 0.7895(5) 0.049(2) Uani 0.261(5) 1 d D U P C 2
H27B H 0.284106 0.774335 0.824460 0.059 Uiso 0.261(5) 1 calc R U P C 2
C22B C 0.2424(11) 0.7836(14) 0.7337(6) 0.043(2) Uani 0.261(5) 1 d D U P C 2
C21B C 0.3469(13) 0.8080(12) 0.7283(10) 0.039(3) Uani 0.261(5) 1 d D U P C 2
H21C H 0.389229 0.830689 0.765622 0.046 Uiso 0.261(5) 1 calc R U P C 2
H21D H 0.341190 0.843021 0.694736 0.046 Uiso 0.261(5) 1 calc R U P C 2
C23B C 0.1562(7) 0.7769(6) 0.6848(5) 0.046(2) Uani 0.261(5) 1 d D U P C 2
H23B H 0.161936 0.795054 0.647348 0.055 Uiso 0.261(5) 1 calc R U P C 2
C24B C 0.0619(10) 0.7449(10) 0.6881(7) 0.063(3) Uani 0.261(5) 1 d D U P C 2
H24B H 0.005424 0.739059 0.653463 0.076 Uiso 0.261(5) 1 calc R U P C 2
C25B C 0.0527(10) 0.7217(9) 0.7433(6) 0.065(3) Uani 0.261(5) 1 d D U P C 2
H25B H -0.010219 0.698430 0.746583 0.078 Uiso 0.261(5) 1 calc R U P C 2
C26B C 0.1346(8) 0.7322(6) 0.7937(6) 0.064(2) Uani 0.261(5) 1 d D U P C 2
H26B H 0.126739 0.717183 0.831549 0.077 Uiso 0.261(5) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 Mg2 2.9715(9) . ?
Mg1 O2 1.9831(15) . ?
Mg1 O1 2.0184(15) . ?
Mg1 C17 2.179(2) . ?
Mg1 C21A 2.174(8) . ?
Mg1 C22A 2.858(7) . ?
Mg1 C22B 2.86(2) . ?
Mg1 C21B 2.22(2) . ?
Mg2 O2 2.0359(15) . ?
Mg2 O1 1.9998(15) . ?
Mg2 C44 2.179(2) . ?
Mg2 C48 2.155(2) . ?
O2 C28 1.355(2) . ?
O1 C1 1.354(2) . ?
N1 C17 1.368(3) . ?
N1 C6 1.445(3) . ?
N1 C15 1.390(3) . ?
N3 C44 1.361(3) . ?
N3 C33 1.436(2) . ?
N3 C42 1.386(3) . ?
N2 C17 1.351(3) . ?
N2 C16 1.386(3) . ?
N2 C18 1.485(3) . ?
N4 C44 1.352(3) . ?
N4 C43 1.389(3) . ?
N4 C45 1.478(3) . ?
C1 C2 1.417(3) . ?
C1 C6 1.405(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.388(3) . ?
C32 C33 1.386(3) . ?
C28 C33 1.412(3) . ?
C28 C29 1.412(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.539(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(3) . ?
C30 C29 1.398(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(3) . ?
C5 C4 1.389(3) . ?
C31 C38 1.539(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.343(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C7 C9 1.529(3) . ?
C7 C8 1.534(3) . ?
C7 C10 1.539(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.340(3) . ?
C34 C29 1.545(3) . ?
C34 C35 1.532(3) . ?
C34 C36 1.532(3) . ?
C34 C37 1.530(3) . ?
C43 H43 0.9500 . ?
C45 H45 1.0000 . ?
C45 C46 1.513(3) . ?
C45 C47 1.526(3) . ?
C54 H54 0.9500 . ?
C54 C49 1.403(3) . ?
C54 C53 1.384(3) . ?
C4 C11 1.535(3) . ?
C49 C48 1.478(3) . ?
C49 C50 1.403(3) . ?
C38 C41 1.532(4) . ?
C38 C39 1.540(3) . ?
C38 C40 1.532(3) . ?
C16 H16 0.9500 . ?
C18 H18 1.0000 . ?
C18 C20 1.508(3) . ?
C18 C19 1.523(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C52 1.387(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.390(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C51 1.374(4) . ?
C51 H51 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C11 C12A 1.619(5) . ?
C11 C13A 1.494(5) . ?
C11 C14A 1.479(5) . ?
C11 C14B 1.483(10) . ?
C11 C12B 1.433(9) . ?
C11 C13B 1.671(8) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C56 1.459(13) . ?
C56 C57 1.350(9) . ?
C56 C61 1.429(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.506(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.396(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.333(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.358(10) . ?
C61 H61 0.9500 . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.476(5) . ?
C22A C23A 1.393(5) . ?
C22A C27A 1.399(5) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.386(5) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.390(7) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.375(6) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.385(5) . ?
C27A H27A 0.9500 . ?
C27B H27B 0.9500 . ?
C27B C22B 1.390(12) . ?
C27B C26B 1.409(11) . ?
C22B C21B 1.482(14) . ?
C22B C23B 1.386(12) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C23B H23B 0.9500 . ?
C23B C24B 1.391(12) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.381(13) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.385(12) . ?
C26B H26B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mg1 Mg2 43.01(4) . . ?
O2 Mg1 O1 83.56(6) . . ?
O2 Mg1 C17 111.30(7) . . ?
O2 Mg1 C21A 130.40(15) . . ?
O2 Mg1 C22A 160.74(13) . . ?
O2 Mg1 C22B 161.0(4) . . ?
O2 Mg1 C21B 133.3(4) . . ?
O1 Mg1 Mg2 42.07(4) . . ?
O1 Mg1 C17 85.80(7) . . ?
O1 Mg1 C21A 122.52(18) . . ?
O1 Mg1 C22A 109.02(11) . . ?
O1 Mg1 C22B 111.9(3) . . ?
O1 Mg1 C21B 115.2(6) . . ?
C17 Mg1 Mg2 92.67(6) . . ?
C17 Mg1 C22A 84.76(13) . . ?
C17 Mg1 C22B 81.8(4) . . ?
C17 Mg1 C21B 112.4(4) . . ?
C21A Mg1 Mg2 151.34(17) . . ?
C21A Mg1 C17 111.96(16) . . ?
C21A Mg1 C22A 30.42(16) . . ?
C22A Mg1 Mg2 151.06(11) . . ?
C22B Mg1 Mg2 153.9(3) . . ?
C21B Mg1 Mg2 146.4(6) . . ?
C21B Mg1 C22B 30.7(5) . . ?
O2 Mg2 Mg1 41.64(4) . . ?
O2 Mg2 C44 85.83(7) . . ?
O2 Mg2 C48 120.86(8) . . ?
O1 Mg2 Mg1 42.55(4) . . ?
O1 Mg2 O2 82.69(6) . . ?
O1 Mg2 C44 111.52(7) . . ?
O1 Mg2 C48 126.98(8) . . ?
C44 Mg2 Mg1 92.90(6) . . ?
C48 Mg2 Mg1 146.55(7) . . ?
C48 Mg2 C44 116.58(8) . . ?
Mg1 O2 Mg2 95.35(6) . . ?
C28 O2 Mg1 143.50(13) . . ?
C28 O2 Mg2 114.21(12) . . ?
Mg2 O1 Mg1 95.38(6) . . ?
C1 O1 Mg1 116.33(12) . . ?
C1 O1 Mg2 140.74(12) . . ?
C17 N1 C6 125.49(17) . . ?
C17 N1 C15 110.76(17) . . ?
C15 N1 C6 123.44(17) . . ?
C44 N3 C33 124.39(17) . . ?
C44 N3 C42 111.33(17) . . ?
C42 N3 C33 124.03(17) . . ?
C17 N2 C16 111.64(18) . . ?
C17 N2 C18 126.19(18) . . ?
C16 N2 C18 121.97(18) . . ?
C44 N4 C43 111.50(17) . . ?
C44 N4 C45 125.26(18) . . ?
C43 N4 C45 123.09(17) . . ?
O1 C1 C2 122.01(18) . . ?
O1 C1 C6 120.16(18) . . ?
C6 C1 C2 117.82(17) . . ?
N3 C44 Mg2 115.89(13) . . ?
N4 C44 Mg2 137.65(15) . . ?
N4 C44 N3 103.93(17) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C33 C32 C31 121.06(19) . . ?
O2 C28 C33 119.66(17) . . ?
O2 C28 C29 122.60(17) . . ?
C33 C28 C29 117.71(17) . . ?
N1 C17 Mg1 116.59(14) . . ?
N2 C17 Mg1 138.39(15) . . ?
N2 C17 N1 103.99(17) . . ?
C1 C2 C7 122.43(18) . . ?
C3 C2 C1 118.12(18) . . ?
C3 C2 C7 119.43(18) . . ?
C31 C30 H30 118.0 . . ?
C31 C30 C29 124.09(19) . . ?
C29 C30 H30 118.0 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.65(19) . . ?
C32 C31 C30 116.75(18) . . ?
C32 C31 C38 119.33(19) . . ?
C30 C31 C38 123.92(19) . . ?
C1 C6 N1 121.20(17) . . ?
C5 C6 N1 116.75(18) . . ?
C5 C6 C1 122.05(19) . . ?
C32 C33 N3 117.19(18) . . ?
C32 C33 C28 122.06(18) . . ?
C28 C33 N3 120.75(17) . . ?
N3 C42 H42 126.7 . . ?
C43 C42 N3 106.60(19) . . ?
C43 C42 H42 126.7 . . ?
C2 C3 H3 117.9 . . ?
C4 C3 C2 124.2(2) . . ?
C4 C3 H3 117.9 . . ?
C2 C7 C10 111.08(19) . . ?
C9 C7 C2 109.64(17) . . ?
C9 C7 C8 106.5(2) . . ?
C9 C7 C10 110.2(2) . . ?
C8 C7 C2 112.17(18) . . ?
C8 C7 C10 107.07(19) . . ?
N1 C15 H15 126.5 . . ?
C16 C15 N1 106.91(19) . . ?
C16 C15 H15 126.5 . . ?
C35 C34 C29 110.99(18) . . ?
C35 C34 C36 110.12(19) . . ?
C36 C34 C29 109.97(18) . . ?
C37 C34 C29 111.84(18) . . ?
C37 C34 C35 107.40(19) . . ?
C37 C34 C36 106.38(18) . . ?
N4 C43 H43 126.7 . . ?
C42 C43 N4 106.63(18) . . ?
C42 C43 H43 126.7 . . ?
N4 C45 H45 108.2 . . ?
N4 C45 C46 111.47(17) . . ?
N4 C45 C47 109.67(17) . . ?
C46 C45 H45 108.2 . . ?
C46 C45 C47 110.9(2) . . ?
C47 C45 H45 108.2 . . ?
C28 C29 C34 120.93(17) . . ?
C30 C29 C28 118.31(18) . . ?
C30 C29 C34 120.76(18) . . ?
C49 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C53 C54 C49 122.0(2) . . ?
C5 C4 C11 121.5(2) . . ?
C3 C4 C5 117.05(19) . . ?
C3 C4 C11 121.4(2) . . ?
C54 C49 C48 122.2(2) . . ?
C50 C49 C54 115.9(2) . . ?
C50 C49 C48 121.9(2) . . ?
C31 C38 C39 109.11(18) . . ?
C41 C38 C31 109.80(19) . . ?
C41 C38 C39 109.1(2) . . ?
C40 C38 C31 112.20(19) . . ?
C40 C38 C41 108.1(2) . . ?
C40 C38 C39 108.4(2) . . ?
N2 C16 H16 126.7 . . ?
C15 C16 N2 106.68(18) . . ?
C15 C16 H16 126.7 . . ?
N2 C18 H18 107.9 . . ?
N2 C18 C20 112.05(18) . . ?
N2 C18 C19 109.35(19) . . ?
C20 C18 H18 107.9 . . ?
C20 C18 C19 111.6(2) . . ?
C19 C18 H18 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C54 C53 H53 119.7 . . ?
C54 C53 C52 120.5(2) . . ?
C52 C53 H53 119.7 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Mg2 C48 H48A 109.6 . . ?
Mg2 C48 H48B 109.6 . . ?
C49 C48 Mg2 110.26(15) . . ?
C49 C48 H48A 109.6 . . ?
C49 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C49 C50 H50 119.0 . . ?
C51 C50 C49 122.0(2) . . ?
C51 C50 H50 119.0 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C53 C52 H52 120.5 . . ?
C51 C52 C53 119.0(2) . . ?
C51 C52 H52 120.5 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.5(2) . . ?
C52 C51 H51 119.7 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C11 C12A 106.7(2) . . ?
C4 C11 C13B 106.6(3) . . ?
C13A C11 C4 110.3(2) . . ?
C13A C11 C12A 105.9(3) . . ?
C14A C11 C4 113.6(2) . . ?
C14A C11 C12A 105.5(4) . . ?
C14A C11 C13A 114.1(4) . . ?
C14B C11 C4 109.5(4) . . ?
C14B C11 C13B 103.2(8) . . ?
C12B C11 C4 114.9(4) . . ?
C12B C11 C14B 119.4(8) . . ?
C12B C11 C13B 101.4(7) . . ?
C11 C12A H12A 109.5 . . ?
C11 C12A H12B 109.5 . . ?
C11 C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11 C13A H13A 109.5 . . ?
C11 C13A H13B 109.5 . . ?
C11 C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C11 C14A H14A 109.5 . . ?
C11 C14A H14B 109.5 . . ?
C11 C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C11 C14B H14D 109.5 . . ?
C11 C14B H14E 109.5 . . ?
C11 C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C11 C12B H12D 109.5 . . ?
C11 C12B H12E 109.5 . . ?
C11 C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11 C13B H13D 109.5 . . ?
C11 C13B H13E 109.5 . . ?
C11 C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
C57 C56 C55 128.4(10) . . ?
C57 C56 C61 132.0(9) . . ?
C61 C56 C55 99.6(9) . . ?
C56 C57 H57 121.8 . . ?
C56 C57 C58 116.5(8) . . ?
C58 C57 H57 121.8 . . ?
C57 C58 H58 123.5 . . ?
C59 C58 C57 113.1(8) . . ?
C59 C58 H58 123.5 . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.6(9) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 113.0 . . ?
C59 C60 C61 134.0(11) . . ?
C61 C60 H60 113.0 . . ?
C56 C61 H61 128.1 . . ?
C60 C61 C56 103.8(10) . . ?
C60 C61 H61 128.1 . . ?
Mg1 C21A H21A 111.5 . . ?
Mg1 C21A H21B 111.5 . . ?
H21A C21A H21B 109.3 . . ?
C22A C21A Mg1 101.4(5) . . ?
C22A C21A H21A 111.5 . . ?
C22A C21A H21B 111.5 . . ?
C21A C22A Mg1 48.2(4) . . ?
C23A C22A Mg1 111.3(4) . . ?
C23A C22A C21A 121.9(4) . . ?
C23A C22A C27A 115.6(4) . . ?
C27A C22A Mg1 104.9(4) . . ?
C27A C22A C21A 122.1(5) . . ?
C22A C23A H23A 118.9 . . ?
C24A C23A C22A 122.2(4) . . ?
C24A C23A H23A 118.9 . . ?
C23A C24A H24A 120.0 . . ?
C23A C24A C25A 119.9(4) . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A H25A 120.2 . . ?
C26A C25A C24A 119.6(4) . . ?
C26A C25A H25A 120.2 . . ?
C25A C26A H26A 120.3 . . ?
C25A C26A C27A 119.4(4) . . ?
C27A C26A H26A 120.3 . . ?
C22A C27A H27A 118.4 . . ?
C26A C27A C22A 123.1(4) . . ?
C26A C27A H27A 118.4 . . ?
C22B C27B H27B 120.3 . . ?
C22B C27B C26B 119.4(11) . . ?
C26B C27B H27B 120.3 . . ?
C27B C22B Mg1 109.7(12) . . ?
C27B C22B C21B 119.4(13) . . ?
C21B C22B Mg1 49.9(12) . . ?
C23B C22B Mg1 108.2(12) . . ?
C23B C22B C27B 118.0(11) . . ?
C23B C22B C21B 122.5(13) . . ?
Mg1 C21B H21C 111.9 . . ?
Mg1 C21B H21D 111.9 . . ?
C22B C21B Mg1 99.4(15) . . ?
C22B C21B H21C 111.9 . . ?
C22B C21B H21D 111.9 . . ?
H21C C21B H21D 109.6 . . ?
C22B C23B H23B 118.5 . . ?
C22B C23B C24B 123.0(11) . . ?
C24B C23B H23B 118.5 . . ?
C23B C24B H24B 120.9 . . ?
C25B C24B C23B 118.1(11) . . ?
C25B C24B H24B 120.9 . . ?
C24B C25B H25B 119.8 . . ?
C24B C25B C26B 120.4(12) . . ?
C26B C25B H25B 119.8 . . ?
C27B C26B H26B 119.7 . . ?
C25B C26B C27B 120.6(11) . . ?
C25B C26B H26B 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O2 C28 C33 86.5(3) . . . . ?
Mg1 O2 C28 C29 -95.2(3) . . . . ?
Mg1 O1 C1 C2 124.63(17) . . . . ?
Mg1 O1 C1 C6 -54.0(2) . . . . ?
Mg1 C21A C22A C23A -91.1(7) . . . . ?
Mg1 C21A C22A C27A 81.2(7) . . . . ?
Mg1 C22A C23A C24A 117.3(3) . . . . ?
Mg1 C22A C27A C26A -119.8(4) . . . . ?
Mg1 C22B C23B C24B 117.7(12) . . . . ?
Mg2 O2 C28 C33 -54.7(2) . . . . ?
Mg2 O2 C28 C29 123.62(18) . . . . ?
Mg2 O1 C1 C2 -94.9(2) . . . . ?
Mg2 O1 C1 C6 86.5(3) . . . . ?
O2 C28 C33 N3 -2.6(3) . . . . ?
O2 C28 C33 C32 177.43(19) . . . . ?
O2 C28 C29 C30 -177.72(19) . . . . ?
O2 C28 C29 C34 2.9(3) . . . . ?
O1 C1 C2 C3 178.63(18) . . . . ?
O1 C1 C2 C7 0.2(3) . . . . ?
O1 C1 C6 N1 -0.3(3) . . . . ?
O1 C1 C6 C5 -179.65(18) . . . . ?
N1 C15 C16 N2 0.2(2) . . . . ?
N3 C42 C43 N4 0.8(2) . . . . ?
C1 C2 C3 C4 1.6(3) . . . . ?
C1 C2 C7 C9 66.4(3) . . . . ?
C1 C2 C7 C8 -175.46(19) . . . . ?
C1 C2 C7 C10 -55.7(3) . . . . ?
C44 N3 C33 C32 -134.2(2) . . . . ?
C44 N3 C33 C28 45.8(3) . . . . ?
C44 N3 C42 C43 -0.3(2) . . . . ?
C44 N4 C43 C42 -1.1(2) . . . . ?
C44 N4 C45 C46 -12.8(3) . . . . ?
C44 N4 C45 C47 110.3(2) . . . . ?
C32 C31 C38 C41 -55.0(3) . . . . ?
C32 C31 C38 C39 64.6(3) . . . . ?
C32 C31 C38 C40 -175.3(2) . . . . ?
C17 N1 C6 C1 39.0(3) . . . . ?
C17 N1 C6 C5 -141.6(2) . . . . ?
C17 N1 C15 C16 -0.1(2) . . . . ?
C17 N2 C16 C15 -0.4(2) . . . . ?
C17 N2 C18 C20 -13.4(3) . . . . ?
C17 N2 C18 C19 110.9(2) . . . . ?
C2 C1 C6 N1 -178.94(17) . . . . ?
C2 C1 C6 C5 1.7(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C2 C3 C4 C11 -179.0(2) . . . . ?
C30 C31 C38 C41 125.5(2) . . . . ?
C30 C31 C38 C39 -114.9(2) . . . . ?
C30 C31 C38 C40 5.3(3) . . . . ?
C5 C4 C11 C12A -46.0(3) . . . . ?
C5 C4 C11 C13A 68.7(4) . . . . ?
C5 C4 C11 C14A -161.8(4) . . . . ?
C5 C4 C11 C14B -118.5(7) . . . . ?
C5 C4 C11 C12B 19.0(7) . . . . ?
C5 C4 C11 C13B 130.5(5) . . . . ?
C31 C32 C33 N3 -179.05(19) . . . . ?
C31 C32 C33 C28 0.9(3) . . . . ?
C31 C30 C29 C28 -0.2(3) . . . . ?
C31 C30 C29 C34 179.1(2) . . . . ?
C6 N1 C17 Mg1 -15.8(2) . . . . ?
C6 N1 C17 N2 173.72(17) . . . . ?
C6 N1 C15 C16 -174.08(18) . . . . ?
C6 C1 C2 C3 -2.7(3) . . . . ?
C6 C1 C2 C7 178.78(18) . . . . ?
C6 C5 C4 C3 -1.8(3) . . . . ?
C6 C5 C4 C11 177.9(2) . . . . ?
C33 N3 C44 Mg2 -20.8(2) . . . . ?
C33 N3 C44 N4 174.03(17) . . . . ?
C33 N3 C42 C43 -174.73(18) . . . . ?
C33 C32 C31 C30 -0.4(3) . . . . ?
C33 C32 C31 C38 -179.9(2) . . . . ?
C33 C28 C29 C30 0.7(3) . . . . ?
C33 C28 C29 C34 -178.72(19) . . . . ?
C42 N3 C44 Mg2 164.81(13) . . . . ?
C42 N3 C44 N4 -0.4(2) . . . . ?
C42 N3 C33 C32 39.5(3) . . . . ?
C42 N3 C33 C28 -140.5(2) . . . . ?
C3 C2 C7 C9 -112.1(2) . . . . ?
C3 C2 C7 C8 6.1(3) . . . . ?
C3 C2 C7 C10 125.9(2) . . . . ?
C3 C4 C11 C12A 133.7(3) . . . . ?
C3 C4 C11 C13A -111.6(3) . . . . ?
C3 C4 C11 C14A 17.9(5) . . . . ?
C3 C4 C11 C14B 61.2(8) . . . . ?
C3 C4 C11 C12B -161.3(7) . . . . ?
C3 C4 C11 C13B -49.8(6) . . . . ?
C7 C2 C3 C4 -179.9(2) . . . . ?
C15 N1 C17 Mg1 170.36(13) . . . . ?
C15 N1 C17 N2 -0.1(2) . . . . ?
C15 N1 C6 C1 -147.85(19) . . . . ?
C15 N1 C6 C5 31.5(3) . . . . ?
C43 N4 C44 Mg2 -159.11(18) . . . . ?
C43 N4 C44 N3 0.9(2) . . . . ?
C43 N4 C45 C46 172.00(18) . . . . ?
C43 N4 C45 C47 -64.9(3) . . . . ?
C45 N4 C44 Mg2 25.2(3) . . . . ?
C45 N4 C44 N3 -174.74(17) . . . . ?
C45 N4 C43 C42 174.63(18) . . . . ?
C29 C28 C33 N3 178.92(18) . . . . ?
C29 C28 C33 C32 -1.0(3) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C29 C30 C31 C38 179.6(2) . . . . ?
C54 C49 C48 Mg2 92.3(2) . . . . ?
C54 C49 C50 C51 2.7(3) . . . . ?
C54 C53 C52 C51 0.4(4) . . . . ?
C4 C5 C6 N1 -178.73(19) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C49 C54 C53 C52 2.0(4) . . . . ?
C49 C50 C51 C52 -0.4(4) . . . . ?
C16 N2 C17 Mg1 -166.87(17) . . . . ?
C16 N2 C17 N1 0.3(2) . . . . ?
C16 N2 C18 C20 172.08(19) . . . . ?
C16 N2 C18 C19 -63.6(3) . . . . ?
C18 N2 C17 Mg1 18.2(3) . . . . ?
C18 N2 C17 N1 -174.67(18) . . . . ?
C18 N2 C16 C15 174.87(19) . . . . ?
C35 C34 C29 C28 -62.3(3) . . . . ?
C35 C34 C29 C30 118.4(2) . . . . ?
C53 C54 C49 C48 177.9(2) . . . . ?
C53 C54 C49 C50 -3.5(3) . . . . ?
C53 C52 C51 C50 -1.2(4) . . . . ?
C36 C34 C29 C28 59.8(3) . . . . ?
C36 C34 C29 C30 -119.5(2) . . . . ?
C48 C49 C50 C51 -178.7(2) . . . . ?
C37 C34 C29 C28 177.8(2) . . . . ?
C37 C34 C29 C30 -1.6(3) . . . . ?
C50 C49 C48 Mg2 -86.3(2) . . . . ?
C55 C56 C57 C58 176.8(9) . . . . ?
C55 C56 C61 C60 -178.3(11) . . . . ?
C56 C57 C58 C59 3.8(12) . . . . ?
C57 C56 C61 C60 3.4(18) . . . . ?
C57 C58 C59 C60 -1.3(14) . . . . ?
C58 C59 C60 C61 -1(2) . . . . ?
C59 C60 C61 C56 0(2) . . . . ?
C61 C56 C57 C58 -5.4(16) . . . . ?
C21A C22A C23A C24A 170.4(6) . . . . ?
C21A C22A C27A C26A -169.5(6) . . . . ?
C22A C23A C24A C25A 0.4(6) . . . . ?
C23A C22A C27A C26A 3.2(8) . . . . ?
C23A C24A C25A C26A 0.7(7) . . . . ?
C24A C25A C26A C27A 0.2(7) . . . . ?
C25A C26A C27A C22A -2.3(8) . . . . ?
C27A C22A C23A C24A -2.3(8) . . . . ?
C27B C22B C21B Mg1 92(2) . . . . ?
C27B C22B C23B C24B -7(3) . . . . ?
C22B C27B C26B C25B -3(2) . . . . ?
C22B C23B C24B C25B 3(2) . . . . ?
C21B C22B C23B C24B 171.2(19) . . . . ?
C23B C22B C21B Mg1 -87(2) . . . . ?
C23B C24B C25B C26B 2(2) . . . . ?
C24B C25B C26B C27B -2(2) . . . . ?
C26B C27B C22B Mg1 -117.0(9) . . . . ?
C26B C27B C22B C21B -171.3(17) . . . . ?
C26B C27B C22B C23B 7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.172
_oxdiff_exptl_absorpt_empirical_full_min 0.517
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_pla21054_refinalized
_database_code_depnum_ccdc_archive 'CCDC 2121207'
loop_
_audit_author_name
_audit_author_address
'Amy Kynman'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_audit_creation_date             2021-11-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H116 Mg2 N8 O4, C6 H14, C6 H12'
_chemical_formula_sum            'C92 H142 Mg2 N8 O4'
_chemical_formula_weight         1472.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mg2 O4 N8 C80 H120'
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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.91760(10)
_cell_length_b                   17.0140(3)
_cell_length_c                   19.2571(3)
_cell_angle_alpha                99.0740(10)
_cell_angle_beta                 98.3570(10)
_cell_angle_gamma                91.4750(10)
_cell_volume                     4449.56(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38418
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      77.0280
_cell_measurement_theta_min      2.6450
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1612
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0848
-1 0 0 0.0659
0 1 1 0.0467
0 -1 -1 0.0620
-1 -1 -2 0.0817
-2 0 1 0.0561
2 0 -1 0.0791
0 -2 1 0.0710
0 2 -1 0.0830
-2 1 2 0.0548
0 1 2 0.0315
-2 -2 12 0.0102
1 1 -12 0.0685

_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0003 0.0006 -0.0009 0.0318 -0.0550 -0.0923
-1.0003 -0.0006 0.0009 -0.0318 0.0550 0.0923
0.0017 1.0041 0.9973 0.0603 -0.1017 0.0605
-0.0017 -1.0041 -0.9973 -0.0603 0.1017 -0.0605
-1.0027 -1.0084 -1.9968 -0.0724 0.2328 0.0084
-1.9999 0.0026 1.0021 -0.0832 0.0338 0.2081
1.9999 -0.0026 -1.0021 0.0832 -0.0338 -0.2081
-0.0012 -1.9969 1.0063 -0.1797 -0.0250 -0.0507
0.0012 1.9969 -1.0063 0.1797 0.0250 0.0507
-1.9982 1.0066 1.9994 -0.0229 -0.0679 0.2686
0.0024 1.0078 1.9977 0.0407 -0.1778 0.0840
-1.7051 -2.3010 12.4696 -0.4870 -0.7944 0.3630
0.7697 0.5192 -12.3964 0.3135 0.8861 -0.3413

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            91809
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.498
_diffrn_reflns_theta_min         2.633
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00  14.00   0.50    1.16    --  -47.95 102.00 126.00  190
  2  ω      8.00  83.00   0.50    1.16    --   47.95-102.00  23.00  150
  3  ω    -81.00 -13.00   0.50    4.64    --  -86.25 102.00 126.00  136
  4  ω   -159.00 -85.00   0.50    4.64    --  -86.25-102.00  23.00  148
  5  ω     35.00 107.00   0.50    4.64    --  107.75-102.00  23.00  144
  6  ω    106.00 178.00   0.50    4.64    --  107.75 102.00 126.00  144
  7  ω   -119.00 -82.00   0.50    1.16    --  -47.95 -57.00 -60.00   74
  8  ω    -22.00  28.00   0.50    1.16    --  -47.95  19.00 -90.00  100
  9  ω   -119.00 -82.00   0.50    1.16    --  -47.95 -57.00 -90.00   74
 10  ω    -22.00  28.00   0.50    1.16    --  -47.95  19.00  60.00  100
 11  ω   -119.00 -82.00   0.50    1.16    --  -47.95 -57.00 -30.00   74
 12  ω    -22.00  28.00   0.50    1.16    --  -47.95  19.00 -30.00  100
 13  ω   -120.00 -87.00   0.50    1.16    --  -47.95-125.00-120.00   66
 14  ω   -120.00 -87.00   0.50    1.16    --  -47.95-125.00  90.00   66
 15  ω     82.00 119.00   0.50    1.16    --   47.95  57.00 120.00   74
 16  ω    -23.00  63.00   0.50    1.16    --   47.95 -57.00  90.00  172
 17  ω     82.00 119.00   0.50    1.16    --   47.95  57.00 150.00   74
 18  ω    -26.00  24.00   0.50    1.16    --   47.95 -19.00 120.00  100
 19  ω   -159.00 -91.00   0.50    4.64    --  -86.25 -61.00 120.00  136
 20  ω    -49.00 -14.00   0.50    4.64    --  -86.25  45.00  60.00   70
 21  ω    -49.00 -14.00   0.50    4.64    --  -86.25  45.00  90.00   70
 22  ω     95.00 178.00   0.50    4.64    --  107.75 125.00-150.00  166
 23  ω    110.00 136.00   0.50    4.64    --  107.75  15.00 120.00   52
 24  ω    102.00 174.00   0.50    4.64    --  107.75  77.00  90.00  144
 25  ω     36.00  64.00   0.50    4.64    --  107.75 -61.00  30.00   56
 26  ω     39.00 106.00   0.50    4.64    --  107.75 -98.00 -58.76  134
 27  ω     95.00 145.00   0.50    4.64    --  107.75 125.00   0.00  100
 28  ω     35.00  73.00   0.50    4.64    --  107.75 -61.00-180.00   76
 29  ω     62.00 106.00   0.50    4.64    --  107.75 -94.00 120.00   88
 30  ω     35.00  85.00   0.50    4.64    --  107.75-125.00 -90.00  100
 31  ω     36.00  63.00   0.50    4.64    --  107.75 -94.00  60.00   54
 32  ω     69.00 106.00   0.50    4.64    --  107.75 -94.00  60.00   74
 33  ω     57.00 102.00   0.50    4.64    --  107.75 -94.00 -90.00   90
 34  ω    151.00 178.00   0.50    4.64    --  107.75  15.00 120.00   54
 35  ω     36.00 105.00   0.50    4.64    --  107.75 -94.00-180.00  138
 36  ω     35.00  89.00   0.50    4.64    --  107.75-125.00 150.00  108
 37  ω     51.00  77.00   0.50    4.64    --  107.75 -94.00  90.00   52
 38  ω     38.00  69.00   0.50    4.64    --  107.75 -94.00 -30.00   62
 39  ω     39.00  65.00   0.50    4.64    --  107.75-125.00-180.00   52
 40  ω     98.00 176.00   0.50    4.64    --  107.75  62.00 163.19  156
 41  ω     95.00 123.00   0.50    4.64    --  107.75 125.00 -60.00   56
 42  ω     64.00 102.00   0.50    4.64    --  107.75 -94.00 150.00   76
 43  ω     41.00  73.00   0.50    4.64    --  107.75 -61.00  60.00   64
 44  ω     37.00  84.00   0.50    4.64    --  107.75-125.00 -60.00   94
 45  ω     48.00  89.00   0.50    4.64    --  107.75-125.00 -30.00   82
 46  ω     40.00 100.00   0.50    4.64    --  107.75 -94.00  30.00  120
 47  ω    133.00 162.00   0.50    4.64    --  107.75 125.00 -60.00   58
 48  ω    120.00 177.00   0.50    4.64    --  107.75  45.00  60.00  114
 49  ω     37.00 108.00   0.50    4.64    --  107.75-125.00  30.00  142
 50  ω     81.00 106.00   0.50    4.64    --  107.75 -94.00 -30.00   50
 51  ω     35.00  60.00   0.50    4.64    --  107.75 -94.00 150.00   50
 52  ω     80.00 106.00   0.50    4.64    --  107.75 -94.00  90.00   52
 53  ω     96.00 159.00   0.50    4.64    --  107.75 125.00  90.00  126
 54  ω    109.00 178.00   0.50    4.64    --  107.75  61.00-150.00  138
 55  ω    104.00 134.00   0.50    4.64    --  107.75 125.00  60.00   60
 56  ω     53.00 106.00   0.50    4.64    --  107.75 -94.00-150.00  106
 57  ω     62.00 106.00   0.50    4.64    --  107.75 -94.00-120.00   88
 58  ω     36.00  66.00   0.50    4.64    --  107.75 -77.00 -90.00   60
 59  ω     93.00 130.00   0.50    4.64    --  107.75 -77.00 -90.00   74
 60  ω     40.00  67.00   0.50    4.64    --  107.75 -61.00 120.00   54
 61  ω    126.00 152.00   0.50    4.64    --  107.75  77.00 150.00   52
 62  ω    125.00 178.00   0.50    4.64    --  107.75  61.00-180.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0316996000
_diffrn_orient_matrix_UB_12      0.0798836000
_diffrn_orient_matrix_UB_13      -0.0199787000
_diffrn_orient_matrix_UB_21      -0.0550008000
_diffrn_orient_matrix_UB_22      -0.0257298000
_diffrn_orient_matrix_UB_23      -0.0759754000
_diffrn_orient_matrix_UB_31      -0.0922943000
_diffrn_orient_matrix_UB_32      0.0372206000
_diffrn_orient_matrix_UB_33      0.0233595000
_diffrn_radiation_collimation    .
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15741
_reflns_number_total             18131
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1077
_refine_ls_number_reflns         18131
_refine_ls_number_restraints     284
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.053
_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)+(0.0510P)²+2.6857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1238
_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
 C89-C90 = C90-C91 = C91-C92 = C92-C93 = C93-C94
 1.52 with sigma of 0.02
 C90-C92 = C91-C93
 2.54 with sigma of 0.04
 C89-C91 = C92-C94
 2.53 with sigma of 0.04
 C64-C72 \\sim C64-C71
 with sigma of 0.02
 C77-C79 \\sim C74-C78
 with sigma of 0.04
 C72-C77 \\sim C71-C74
 with sigma of 0.02
 C72-C76 \\sim C71-C75
 with sigma of 0.02
 C72-C79 \\sim C71-C78
 with sigma of 0.02
 C77-C76 \\sim C74-C75
 with sigma of 0.04
 C76-C79 \\sim C75-C78
 with sigma of 0.04
 C64-C77 \\sim C64-C74
 with sigma of 0.04
 C64-C76 \\sim C64-C75
 with sigma of 0.04
 C64-C79 \\sim C64-C78
 with sigma of 0.04
 C89-C90 \\sim C90-C91 \\sim C91-C92 \\sim C92-C93 \\sim C93-C94
 with sigma of 0.02
 C89-C91 \\sim C91-C93 \\sim C90-C92 \\sim C92-C94
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C89 \\sim C90 \\sim C88 \\sim C91 \\sim C95 \\sim C92 \\sim C86 \\sim C93 \\sim
C87 \\sim C94 \\sim C73: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
Uanis(C89) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C91)
\\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C86) \\sim Ueq,
Uanis(C93) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C73)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C74, C77, C75, C76, C72, C71, C78, C79
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C89, C90, C91, C92, C93, C94
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C71)=1-FVAR(1)
 Sof(C72)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C76)=Sof(H76A)=Sof(H76B)=
 Sof(H76C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=FVAR(1)
 Fixed Sof: H89A(0.5) H89B(0.5) H89C(0.5) C90(0.5) H90A(0.5) H90B(0.5)
 C91(0.5) H91A(0.5) H91B(0.5) C92(0.5) H92A(0.5) H92B(0.5) C93(0.5) H93A(0.5)
 H93B(0.5) C94(0.5) H94A(0.5) H94B(0.5) H94C(0.5) C87(0.5) H87A(0.5) H87B(0.5)
 C88(0.5) H88(0.5) C86(0.5) H86A(0.5) H86B(0.5) C95(0.5) H95A(0.5) H95B(0.5)
 C73(0.5) H73A(0.5) H73B(0.5) H73C(0.5)
6.a Ternary CH refined with riding coordinates:
 C58(H58), C83(H83), C38(H38), C18(H18)
6.b Secondary CH2 refined with riding coordinates:
 C02K(H02A,H02B), C02L(H02C,H02D), C02N(H02H,H02I), C02O(H02J,H02K), C90(H90A,
 H90B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B), C87(H87A,H87B),
 C86(H86A,H86B), C95(H95A,H95B)
6.c Aromatic/amide H refined with riding coordinates:
 C55(H55), C3(H3), C5(H5), C45(H45), C56(H56), C25(H25), C43(H43), C80(H80),
 C23(H23), C81(H81), C35(H35), C65(H65), C36(H36), C15(H15), C16(H16), C63(H63),
  C88(H88)
6.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C48(H48A,H48B,H48C),
 C59(H59A,H59B,H59C), C84(H84A,H84B,H84C), C12(H12A,H12B,H12C), C85(H85A,H85B,
 H85C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C60(H60A,H60B,H60C), C69(H69A,
 H69B,H69C), C50(H50A,H50B,H50C), C49(H49A,H49B,H49C), C29(H29A,H29B,H29C),
 C28(H28A,H28B,H28C), C40(H40A,H40B,H40C), C68(H68A,H68B,H68C), C39(H39A,H39B,
 H39C), C70(H70A,H70B,H70C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C19(H19A,
 H19B,H19C), C54(H54A,H54B,H54C), C53(H53A,H53B,H53C), C33(H33A,H33B,H33C),
 C20(H20A,H20B,H20C), C34(H34A,H34B,H34C), C52(H52A,H52B,H52C), C02M(H02E,H02F,
 H02G), C02Q(H02L,H02M,H02N), C77(H77A,H77B,H77C), C76(H76A,H76B,H76C),
 C79(H79A,H79B,H79C), C74(H74A,H74B,H74C), C78(H78A,H78B,H78C), C75(H75A,H75B,
 H75C), C89(H89A,H89B,H89C), C94(H94A,H94B,H94C), C73(H73A,H73B,H73C)
;
_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
Mg2 Mg 0.47757(3) 0.71540(3) 0.24736(3) 0.01658(10) Uani 1 1 d . . . . .
Mg1 Mg 0.26194(3) 0.76088(3) 0.24406(3) 0.01677(10) Uani 1 1 d . . . . .
O1 O 0.38319(7) 0.80145(6) 0.21304(5) 0.0172(2) Uani 1 1 d . . . . .
O2 O 0.34471(7) 0.65895(6) 0.22296(6) 0.0188(2) Uani 1 1 d . . . . .
O4 O 0.21339(7) 0.87121(6) 0.26194(5) 0.0184(2) Uani 1 1 d . . . . .
O3 O 0.53710(7) 0.61863(6) 0.27890(6) 0.0207(2) Uani 1 1 d . . . . .
N6 N 0.50273(8) 0.89166(7) 0.33107(6) 0.0171(2) Uani 1 1 d . . . . .
N8 N 0.27741(9) 0.63830(8) 0.35043(7) 0.0206(3) Uani 1 1 d . . . . .
N7 N 0.25752(9) 0.74992(8) 0.41462(7) 0.0207(3) Uani 1 1 d . . . . .
N1 N 0.04153(9) 0.77792(8) 0.19588(7) 0.0210(3) Uani 1 1 d . . . . .
N4 N 0.68219(9) 0.67765(8) 0.20711(7) 0.0206(3) Uani 1 1 d . . . . .
N5 N 0.55298(9) 0.81937(8) 0.40956(7) 0.0189(2) Uani 1 1 d . . . . .
N3 N 0.62028(9) 0.74057(8) 0.12484(7) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.07266(9) 0.67429(9) 0.12620(8) 0.0283(3) Uani 1 1 d . . . . .
C41 C 0.40903(10) 0.87632(9) 0.20878(8) 0.0172(3) Uani 1 1 d . . . . .
C57 C 0.51728(10) 0.81376(9) 0.33936(8) 0.0174(3) Uani 1 1 d . . . . .
C1 C 0.12859(10) 0.89342(9) 0.27709(8) 0.0176(3) Uani 1 1 d . . . . .
C2 C 0.11437(10) 0.96934(9) 0.31795(8) 0.0186(3) Uani 1 1 d . . . . .
C82 C 0.26265(10) 0.71700(9) 0.34631(8) 0.0191(3) Uani 1 1 d . . . . .
C46 C 0.47361(10) 0.92158(9) 0.26547(8) 0.0180(3) Uani 1 1 d . . . . .
C6 C 0.04284(10) 0.84434(9) 0.25216(8) 0.0190(3) Uani 1 1 d . . . . .
C55 C 0.52891(10) 0.94286(9) 0.39548(8) 0.0201(3) Uani 1 1 d . . . . .
H55 H 0.524690 0.999125 0.403403 0.024 Uiso 1 1 calc R U . . .
C3 C 0.02480(11) 0.98288(9) 0.34093(8) 0.0203(3) Uani 1 1 d . . . . .
H3 H 0.017836 1.032194 0.370230 0.024 Uiso 1 1 calc R U . . .
C5 C -0.04503(10) 0.85962(9) 0.27702(8) 0.0207(3) Uani 1 1 d . . . . .
H5 H -0.098615 0.822119 0.261708 0.025 Uiso 1 1 calc R U . . .
C45 C 0.50962(10) 0.99752(9) 0.26229(8) 0.0204(3) Uani 1 1 d . . . . .
H45 H 0.556988 1.023876 0.299836 0.024 Uiso 1 1 calc R U . . .
C66 C 0.27907(10) 0.57384(9) 0.29244(9) 0.0228(3) Uani 1 1 d . . . . .
C37 C 0.60253(10) 0.71936(9) 0.18705(8) 0.0195(3) Uani 1 1 d . . . . .
C61 C 0.31899(10) 0.58517(9) 0.23117(9) 0.0209(3) Uani 1 1 d . . . . .
C7 C 0.19447(11) 1.03661(9) 0.33118(8) 0.0201(3) Uani 1 1 d . . . . .
C21 C 0.62892(10) 0.60644(9) 0.29860(8) 0.0199(3) Uani 1 1 d . . . . .
C26 C 0.70407(11) 0.64187(9) 0.26992(8) 0.0207(3) Uani 1 1 d . . . . .
C56 C 0.56116(11) 0.89756(10) 0.44409(8) 0.0219(3) Uani 1 1 d . . . . .
H56 H 0.585080 0.915651 0.492932 0.026 Uiso 1 1 calc R U . . .
C4 C -0.05567(10) 0.92827(9) 0.32350(8) 0.0211(3) Uani 1 1 d . . . . .
C44 C 0.47766(11) 1.03557(9) 0.20525(9) 0.0227(3) Uani 1 1 d . . . . .
C58 C 0.58614(11) 0.75091(10) 0.44367(8) 0.0228(3) Uani 1 1 d . . . . .
H58 H 0.562974 0.700961 0.409881 0.027 Uiso 1 1 calc R U . . .
C42 C 0.37646(10) 0.91433(9) 0.14941(8) 0.0205(3) Uani 1 1 d . . . . .
C22 C 0.66042(11) 0.55495(10) 0.34912(9) 0.0234(3) Uani 1 1 d . . . . .
C17 C 0.11337(11) 0.72602(9) 0.18451(8) 0.0218(3) Uani 1 1 d . . . . .
C25 C 0.80223(11) 0.63993(10) 0.29749(9) 0.0231(3) Uani 1 1 d . . . . .
H25 H 0.849338 0.668547 0.278859 0.028 Uiso 1 1 calc R U . . .
C43 C 0.41081(11) 0.99259(10) 0.15076(8) 0.0228(3) Uani 1 1 d . . . . .
H43 H 0.386886 1.018245 0.111795 0.027 Uiso 1 1 calc R U . . .
C80 C 0.28178(11) 0.62465(10) 0.42003(9) 0.0254(3) Uani 1 1 d . . . . .
H80 H 0.292149 0.575188 0.436236 0.030 Uiso 1 1 calc R U . . .
C47 C 0.29973(11) 0.87810(10) 0.08422(8) 0.0241(3) Uani 1 1 d . . . . .
C23 C 0.75942(11) 0.55377(10) 0.37430(9) 0.0261(3) Uani 1 1 d . . . . .
H23 H 0.778769 0.521398 0.409313 0.031 Uiso 1 1 calc R U . . .
C24 C 0.83218(11) 0.59718(10) 0.35136(9) 0.0254(3) Uani 1 1 d . . . . .
C81 C 0.26865(11) 0.69426(10) 0.46000(9) 0.0252(3) Uani 1 1 d . . . . .
H81 H 0.267238 0.703592 0.509793 0.030 Uiso 1 1 calc R U . . .
C11 C -0.15004(11) 0.94471(10) 0.35431(9) 0.0241(3) Uani 1 1 d . . . . .
C83 C 0.23671(11) 0.83389(9) 0.43684(8) 0.0225(3) Uani 1 1 d . . . . .
H83 H 0.241164 0.862733 0.395925 0.027 Uiso 1 1 calc R U . . .
C35 C 0.74513(12) 0.67281(11) 0.15702(9) 0.0274(3) Uani 1 1 d . . . . .
H35 H 0.804412 0.646219 0.158680 0.033 Uiso 1 1 calc R U . . .
C38 C 0.55710(11) 0.78961(10) 0.08299(8) 0.0241(3) Uani 1 1 d . . . . .
H38 H 0.495715 0.796400 0.104116 0.029 Uiso 1 1 calc R U . . .
C9 C 0.22209(12) 1.05010(10) 0.25962(9) 0.0257(3) Uani 1 1 d . . . . .
H9A H 0.247917 1.001376 0.236490 0.039 Uiso 1 1 calc R U . . .
H9B H 0.271661 1.093848 0.267537 0.039 Uiso 1 1 calc R U . . .
H9C H 0.164348 1.063717 0.229088 0.039 Uiso 1 1 calc R U . . .
C65 C 0.24290(12) 0.50009(10) 0.30206(10) 0.0292(4) Uani 1 1 d . . . . .
H65 H 0.212361 0.496294 0.342513 0.035 Uiso 1 1 calc R U . . .
C62 C 0.32782(11) 0.51554(10) 0.18047(9) 0.0266(3) Uani 1 1 d . . . . .
C36 C 0.70649(12) 0.71269(11) 0.10595(9) 0.0287(4) Uani 1 1 d . . . . .
H36 H 0.733300 0.720291 0.064712 0.034 Uiso 1 1 calc R U . . .
C27 C 0.58636(12) 0.49878(10) 0.37164(10) 0.0273(3) Uani 1 1 d . . . . .
C10 C 0.16058(12) 1.11567(10) 0.36744(10) 0.0282(3) Uani 1 1 d . . . . .
H10A H 0.103377 1.131442 0.337710 0.042 Uiso 1 1 calc R U . . .
H10B H 0.212972 1.156951 0.373834 0.042 Uiso 1 1 calc R U . . .
H10C H 0.143718 1.109154 0.413943 0.042 Uiso 1 1 calc R U . . .
C8 C 0.28635(11) 1.01592(10) 0.37786(9) 0.0252(3) Uani 1 1 d . . . . .
H8A H 0.271055 1.010309 0.424981 0.038 Uiso 1 1 calc R U . . .
H8B H 0.336748 1.058560 0.382708 0.038 Uiso 1 1 calc R U . . .
H8C H 0.309911 0.965684 0.355683 0.038 Uiso 1 1 calc R U . . .
C48 C 0.28725(12) 0.78680(11) 0.06938(9) 0.0291(4) Uani 1 1 d . . . . .
H48A H 0.259895 0.768108 0.108320 0.044 Uiso 1 1 calc R U . . .
H48B H 0.350660 0.764063 0.065727 0.044 Uiso 1 1 calc R U . . .
H48C H 0.243229 0.769931 0.024605 0.044 Uiso 1 1 calc R U . . .
C59 C 0.69698(12) 0.75309(11) 0.45765(9) 0.0291(4) Uani 1 1 d . . . . .
H59A H 0.722376 0.751419 0.412598 0.044 Uiso 1 1 calc R U . . .
H59B H 0.718332 0.706985 0.479508 0.044 Uiso 1 1 calc R U . . .
H59C H 0.721452 0.802256 0.489838 0.044 Uiso 1 1 calc R U . . .
C84 C 0.31243(12) 0.87216(11) 0.49865(9) 0.0293(4) Uani 1 1 d . . . . .
H84A H 0.298409 0.928118 0.512514 0.044 Uiso 1 1 calc R U . . .
H84B H 0.377109 0.869126 0.484243 0.044 Uiso 1 1 calc R U . . .
H84C H 0.310632 0.843919 0.539071 0.044 Uiso 1 1 calc R U . . .
C15 C -0.03977(11) 0.75885(11) 0.14429(10) 0.0313(4) Uani 1 1 d . . . . .
H15 H -0.097940 0.786911 0.140465 0.038 Uiso 1 1 calc R U . . .
C12 C -0.13291(12) 0.93602(11) 0.43322(9) 0.0302(4) Uani 1 1 d . . . . .
H12A H -0.082030 0.975155 0.458987 0.045 Uiso 1 1 calc R U . . .
H12B H -0.112482 0.882157 0.437854 0.045 Uiso 1 1 calc R U . . .
H12C H -0.193281 0.945193 0.453217 0.045 Uiso 1 1 calc R U . . .
C31 C 0.93923(12) 0.59740(11) 0.38569(10) 0.0317(4) Uani 1 1 d . . . . .
C67 C 0.37584(12) 0.51272(10) 0.11233(9) 0.0288(4) Uani 1 1 d . . . . .
C85 C 0.13324(12) 0.83964(11) 0.45438(9) 0.0285(3) Uani 1 1 d . . . . .
H85A H 0.126959 0.811436 0.494237 0.043 Uiso 1 1 calc R U . . .
H85B H 0.087005 0.815397 0.412693 0.043 Uiso 1 1 calc R U . . .
H85C H 0.119396 0.895774 0.467470 0.043 Uiso 1 1 calc R U . . .
C13 C -0.18099(13) 1.02927(11) 0.34709(10) 0.0327(4) Uani 1 1 d . . . . .
H13A H -0.243461 1.037736 0.364219 0.049 Uiso 1 1 calc R U . . .
H13B H -0.187616 1.035941 0.297013 0.049 Uiso 1 1 calc R U . . .
H13C H -0.131666 1.068155 0.375406 0.049 Uiso 1 1 calc R U . . .
C14 C -0.23377(11) 0.88601(12) 0.31622(10) 0.0337(4) Uani 1 1 d . . . . .
H14A H -0.216834 0.831602 0.321950 0.050 Uiso 1 1 calc R U . . .
H14B H -0.245073 0.890031 0.265503 0.050 Uiso 1 1 calc R U . . .
H14C H -0.292897 0.898890 0.336885 0.050 Uiso 1 1 calc R U . . .
C51 C 0.51803(13) 1.11962(10) 0.20283(10) 0.0287(4) Uani 1 1 d . . . . .
C60 C 0.54253(13) 0.74950(11) 0.51138(9) 0.0315(4) Uani 1 1 d . . . . .
H60A H 0.562781 0.798699 0.544847 0.047 Uiso 1 1 calc R U . . .
H60B H 0.565222 0.703576 0.532976 0.047 Uiso 1 1 calc R U . . .
H60C H 0.471439 0.745327 0.499977 0.047 Uiso 1 1 calc R U . . .
C69 C 0.38430(13) 0.59172(11) 0.08449(10) 0.0318(4) Uani 1 1 d . . . . .
H69A H 0.320297 0.614586 0.078437 0.048 Uiso 1 1 calc R U . . .
H69B H 0.408182 0.582269 0.038607 0.048 Uiso 1 1 calc R U . . .
H69C H 0.429845 0.628872 0.118621 0.048 Uiso 1 1 calc R U . . .
C50 C 0.20012(12) 0.91067(12) 0.09564(9) 0.0316(4) Uani 1 1 d . . . . .
H50A H 0.151551 0.889489 0.054334 0.047 Uiso 1 1 calc R U . . .
H50B H 0.204411 0.968985 0.101431 0.047 Uiso 1 1 calc R U . . .
H50C H 0.180959 0.894297 0.138437 0.047 Uiso 1 1 calc R U . . .
C49 C 0.32582(13) 0.90337(12) 0.01545(9) 0.0322(4) Uani 1 1 d . . . . .
H49A H 0.393076 0.890610 0.010745 0.048 Uiso 1 1 calc R U . . .
H49B H 0.319028 0.960854 0.017610 0.048 Uiso 1 1 calc R U . . .
H49C H 0.281929 0.874682 -0.025661 0.048 Uiso 1 1 calc R U . . .
C16 C -0.02085(12) 0.69366(12) 0.10106(10) 0.0355(4) Uani 1 1 d . . . . .
H16 H -0.063068 0.665968 0.060964 0.043 Uiso 1 1 calc R U . . .
C29 C 0.53330(13) 0.44439(11) 0.30533(11) 0.0345(4) Uani 1 1 d . . . . .
H29A H 0.489472 0.405993 0.319669 0.052 Uiso 1 1 calc R U . . .
H29B H 0.580973 0.415725 0.279561 0.052 Uiso 1 1 calc R U . . .
H29C H 0.495535 0.476679 0.274381 0.052 Uiso 1 1 calc R U . . .
C28 C 0.51079(13) 0.54457(11) 0.41004(10) 0.0319(4) Uani 1 1 d . . . . .
H28A H 0.478195 0.580018 0.379643 0.048 Uiso 1 1 calc R U . . .
H28B H 0.543213 0.576243 0.454639 0.048 Uiso 1 1 calc R U . . .
H28C H 0.462633 0.506754 0.420406 0.048 Uiso 1 1 calc R U . . .
C63 C 0.29416(13) 0.44232(10) 0.19504(11) 0.0344(4) Uani 1 1 d . . . . .
H63 H 0.301710 0.395890 0.162131 0.041 Uiso 1 1 calc R U . . .
C40 C 0.60590(13) 0.87174(11) 0.08813(10) 0.0335(4) Uani 1 1 d . . . . .
H40A H 0.666524 0.866586 0.067881 0.050 Uiso 1 1 calc R U . . .
H40B H 0.620300 0.896843 0.138163 0.050 Uiso 1 1 calc R U . . .
H40C H 0.562330 0.904738 0.061675 0.050 Uiso 1 1 calc R U . . .
C18 C 0.11781(12) 0.60178(11) 0.09706(10) 0.0354(4) Uani 1 1 d . . . . .
H18 H 0.188731 0.607479 0.116485 0.043 Uiso 1 1 calc R U . . .
C68 C 0.47939(13) 0.48290(13) 0.12668(11) 0.0374(4) Uani 1 1 d . . . . .
H68A H 0.518565 0.520389 0.164771 0.056 Uiso 1 1 calc R U . . .
H68B H 0.509275 0.479082 0.083293 0.056 Uiso 1 1 calc R U . . .
H68C H 0.476164 0.430286 0.141086 0.056 Uiso 1 1 calc R U . . .
C39 C 0.53068(13) 0.74627(12) 0.00671(9) 0.0324(4) Uani 1 1 d . . . . .
H39A H 0.480564 0.774766 -0.019044 0.049 Uiso 1 1 calc R U . . .
H39B H 0.505897 0.691906 0.007021 0.049 Uiso 1 1 calc R U . . .
H39C H 0.588612 0.744266 -0.016873 0.049 Uiso 1 1 calc R U . . .
C70 C 0.31891(15) 0.45287(12) 0.05058(11) 0.0404(5) Uani 1 1 d . . . . .
H70A H 0.324421 0.398771 0.061739 0.061 Uiso 1 1 calc R U . . .
H70B H 0.345846 0.456047 0.006773 0.061 Uiso 1 1 calc R U . . .
H70C H 0.250299 0.465771 0.044013 0.061 Uiso 1 1 calc R U . . .
C64 C 0.25059(13) 0.43237(10) 0.25386(12) 0.0363(4) Uani 1 1 d D . . . .
C30 C 0.63590(14) 0.44547(13) 0.42175(12) 0.0416(5) Uani 1 1 d . . . . .
H30A H 0.586763 0.410220 0.434421 0.062 Uiso 1 1 calc R U . . .
H30B H 0.669917 0.478746 0.464975 0.062 Uiso 1 1 calc R U . . .
H30C H 0.682737 0.413319 0.397946 0.062 Uiso 1 1 calc R U . . .
C32 C 1.00730(12) 0.63739(14) 0.34413(12) 0.0421(5) Uani 1 1 d . . . . .
H32A H 0.999601 0.609248 0.295019 0.063 Uiso 1 1 calc R U . . .
H32B H 1.074807 0.635371 0.366700 0.063 Uiso 1 1 calc R U . . .
H32C H 0.990927 0.693077 0.344175 0.063 Uiso 1 1 calc R U . . .
C19 C 0.07475(14) 0.53012(12) 0.12279(14) 0.0496(6) Uani 1 1 d . . . . .
H19A H 0.088458 0.537262 0.174836 0.074 Uiso 1 1 calc R U . . .
H19B H 0.103899 0.481545 0.102605 0.074 Uiso 1 1 calc R U . . .
H19C H 0.004260 0.525540 0.107454 0.074 Uiso 1 1 calc R U . . .
C54 C 0.52180(18) 1.17306(12) 0.27482(11) 0.0447(5) Uani 1 1 d . . . . .
H54A H 0.541672 1.227661 0.270866 0.067 Uiso 1 1 calc R U . . .
H54B H 0.568834 1.153334 0.310249 0.067 Uiso 1 1 calc R U . . .
H54C H 0.457322 1.172499 0.289553 0.067 Uiso 1 1 calc R U . . .
C53 C 0.45517(18) 1.15884(12) 0.14762(12) 0.0474(5) Uani 1 1 d . . . . .
H53A H 0.387720 1.158076 0.156751 0.071 Uiso 1 1 calc R U . . .
H53B H 0.458134 1.129549 0.099950 0.071 Uiso 1 1 calc R U . . .
H53C H 0.479244 1.214099 0.150659 0.071 Uiso 1 1 calc R U . . .
C33 C 0.95132(15) 0.64329(16) 0.46144(12) 0.0508(6) Uani 1 1 d . . . . .
H33A H 0.933405 0.698439 0.460256 0.076 Uiso 1 1 calc R U . . .
H33B H 1.019198 0.642843 0.483738 0.076 Uiso 1 1 calc R U . . .
H33C H 0.909110 0.618039 0.488990 0.076 Uiso 1 1 calc R U . . .
C20 C 0.10789(15) 0.59430(15) 0.01694(11) 0.0501(6) Uani 1 1 d . . . . .
H20A H 0.038970 0.586874 -0.003637 0.075 Uiso 1 1 calc R U . . .
H20B H 0.142809 0.548342 -0.001880 0.075 Uiso 1 1 calc R U . . .
H20C H 0.135456 0.642849 0.004452 0.075 Uiso 1 1 calc R U . . .
C34 C 0.97038(14) 0.51176(14) 0.38723(15) 0.0519(6) Uani 1 1 d . . . . .
H34A H 0.930771 0.485850 0.416072 0.078 Uiso 1 1 calc R U . . .
H34B H 1.039089 0.512703 0.407973 0.078 Uiso 1 1 calc R U . . .
H34C H 0.961175 0.482035 0.338639 0.078 Uiso 1 1 calc R U . . .
C52 C 0.62082(16) 1.11361(14) 0.18339(16) 0.0551(6) Uani 1 1 d . . . . .
H52A H 0.648078 1.167081 0.182557 0.083 Uiso 1 1 calc R U . . .
H52B H 0.618092 1.080984 0.136355 0.083 Uiso 1 1 calc R U . . .
H52C H 0.662040 1.088924 0.218840 0.083 Uiso 1 1 calc R U . . .
C72 C 0.2038(4) 0.3514(3) 0.2621(3) 0.0460(12) Uani 0.721(7) 1 d D . P A 1
C02K C 0.79065(18) 0.31871(15) 0.24462(13) 0.0542(6) Uani 1 1 d . . . . .
H02A H 0.810956 0.373896 0.268007 0.065 Uiso 1 1 calc R U . . .
H02B H 0.723422 0.307794 0.252974 0.065 Uiso 1 1 calc R U . . .
C02L C 0.79120(17) 0.31260(15) 0.16448(13) 0.0520(5) Uani 1 1 d . . . . .
H02C H 0.858195 0.324644 0.156240 0.062 Uiso 1 1 calc R U . . .
H02D H 0.772328 0.257112 0.141277 0.062 Uiso 1 1 calc R U . . .
C02M C 0.7519(2) 0.45540(15) 0.15319(15) 0.0593(6) Uani 1 1 d . . . . .
H02E H 0.709249 0.487274 0.124847 0.089 Uiso 1 1 calc R U . . .
H02F H 0.819423 0.465094 0.146500 0.089 Uiso 1 1 calc R U . . .
H02G H 0.745997 0.470504 0.203593 0.089 Uiso 1 1 calc R U . . .
C02N C 0.72295(17) 0.36862(15) 0.12967(14) 0.0546(6) Uani 1 1 d . . . . .
H02H H 0.720252 0.355850 0.077440 0.065 Uiso 1 1 calc R U . . .
H02I H 0.656720 0.358743 0.140488 0.065 Uiso 1 1 calc R U . . .
C02O C 0.8572(2) 0.26147(19) 0.27880(16) 0.0671(7) Uani 1 1 d . . . . .
H02J H 0.840014 0.206590 0.253296 0.080 Uiso 1 1 calc R U . . .
H02K H 0.925195 0.274882 0.273628 0.080 Uiso 1 1 calc R U . . .
C02Q C 0.8507(3) 0.2640(2) 0.35690(17) 0.0928(11) Uani 1 1 d . . . . .
H02L H 0.787530 0.240435 0.361858 0.139 Uiso 1 1 calc R U . . .
H02M H 0.857351 0.319478 0.381106 0.139 Uiso 1 1 calc R U . . .
H02N H 0.902834 0.233801 0.378288 0.139 Uiso 1 1 calc R U . . .
C77 C 0.2757(5) 0.2868(3) 0.2487(3) 0.0574(13) Uani 0.721(7) 1 d D . P A 1
H77A H 0.334449 0.298650 0.284117 0.086 Uiso 0.721(7) 1 calc R U P A 1
H77B H 0.292913 0.285172 0.200930 0.086 Uiso 0.721(7) 1 calc R U P A 1
H77C H 0.246067 0.235062 0.252420 0.086 Uiso 0.721(7) 1 calc R U P A 1
C76 C 0.1760(3) 0.35139(19) 0.3360(2) 0.0690(15) Uani 0.721(7) 1 d D . P A 1
H76A H 0.150382 0.298142 0.339274 0.103 Uiso 0.721(7) 1 calc R U P A 1
H76B H 0.126284 0.390131 0.344053 0.103 Uiso 0.721(7) 1 calc R U P A 1
H76C H 0.233662 0.365933 0.372053 0.103 Uiso 0.721(7) 1 calc R U P A 1
C79 C 0.1107(3) 0.3320(2) 0.2070(4) 0.0684(13) Uani 0.721(7) 1 d D . P A 1
H79A H 0.127228 0.329273 0.158987 0.103 Uiso 0.721(7) 1 calc R U P A 1
H79B H 0.064624 0.373836 0.215343 0.103 Uiso 0.721(7) 1 calc R U P A 1
H79C H 0.081088 0.280633 0.211833 0.103 Uiso 0.721(7) 1 calc R U P A 1
C74 C 0.2639(15) 0.2832(9) 0.2144(10) 0.076(5) Uani 0.279(7) 1 d D . P A 2
H74A H 0.245037 0.230527 0.224009 0.113 Uiso 0.279(7) 1 calc R U P A 2
H74B H 0.334888 0.288544 0.218290 0.113 Uiso 0.279(7) 1 calc R U P A 2
H74C H 0.234274 0.289078 0.166243 0.113 Uiso 0.279(7) 1 calc R U P A 2
C78 C 0.1190(7) 0.3434(6) 0.2626(9) 0.067(4) Uani 0.279(7) 1 d D . P A 2
H78A H 0.090148 0.354659 0.215909 0.101 Uiso 0.279(7) 1 calc R U P A 2
H78B H 0.098874 0.382657 0.300009 0.101 Uiso 0.279(7) 1 calc R U P A 2
H78C H 0.096935 0.289816 0.268042 0.101 Uiso 0.279(7) 1 calc R U P A 2
C75 C 0.2729(9) 0.3376(6) 0.3438(6) 0.081(4) Uani 0.279(7) 1 d D . P A 2
H75A H 0.252571 0.284887 0.352583 0.121 Uiso 0.279(7) 1 calc R U P A 2
H75B H 0.250263 0.378877 0.378302 0.121 Uiso 0.279(7) 1 calc R U P A 2
H75C H 0.343944 0.342199 0.348661 0.121 Uiso 0.279(7) 1 calc R U P A 2
C71 C 0.2289(9) 0.3480(8) 0.2686(8) 0.050(3) Uani 0.279(7) 1 d D . P A 2
C89 C 0.1741(3) 0.1940(3) 0.03640(19) 0.1014(13) Uani 1 1 d D U . . .
H89A H 0.196409 0.151082 0.003171 0.152 Uiso 0.5 1 calc R U P B 1
H89B H 0.214735 0.198328 0.083017 0.152 Uiso 0.5 1 calc R U P B 1
H89C H 0.178972 0.244434 0.018367 0.152 Uiso 0.5 1 calc R U P B 1
C90 C 0.0669(4) 0.1751(4) 0.0438(3) 0.0649(16) Uani 0.5 1 d D U P C 1
H90A H 0.038928 0.224867 0.064164 0.078 Uiso 0.5 1 calc R U P C 1
H90B H 0.029963 0.157081 -0.004344 0.078 Uiso 0.5 1 calc R U P C 1
C91 C 0.0526(3) 0.1123(3) 0.0895(3) 0.0485(10) Uani 0.5 1 d D U P C 1
H91A H 0.091031 0.066720 0.073183 0.058 Uiso 0.5 1 calc R U P C 1
H91B H 0.083303 0.134728 0.138562 0.058 Uiso 0.5 1 calc R U P C 1
C92 C -0.0413(5) 0.0804(5) 0.0945(4) 0.0557(16) Uani 0.5 1 d D U P C 1
H92A H -0.066099 0.049383 0.046993 0.067 Uiso 0.5 1 calc R U P C 1
H92B H -0.082833 0.126541 0.100875 0.067 Uiso 0.5 1 calc R U P C 1
C93 C -0.0622(6) 0.0304(6) 0.1462(4) 0.107(3) Uani 0.5 1 d D U P C 1
H93A H -0.007556 -0.005371 0.151568 0.128 Uiso 0.5 1 calc R U P C 1
H93B H -0.059039 0.066192 0.192360 0.128 Uiso 0.5 1 calc R U P C 1
C94 C -0.1505(5) -0.0190(7) 0.1369(6) 0.064(2) Uani 0.5 1 d D U P C 1
H94A H -0.163566 -0.047596 0.087890 0.096 Uiso 0.5 1 calc R U P C 1
H94B H -0.204766 0.014607 0.146394 0.096 Uiso 0.5 1 calc R U P C 1
H94C H -0.143021 -0.057392 0.169953 0.096 Uiso 0.5 1 calc R U P C 1
C87 C -0.0464(6) 0.0344(6) 0.0970(5) 0.082(2) Uani 0.5 1 d . U P C 2
H87A H -0.070886 0.018691 0.045603 0.099 Uiso 0.5 1 calc R U P C 2
H87B H 0.020103 0.015296 0.105806 0.099 Uiso 0.5 1 calc R U P C 2
C88 C 0.1314(5) 0.1485(4) 0.0756(4) 0.0833(18) Uani 0.5 1 d . U P C 2
H88 H 0.162841 0.112238 0.103133 0.100 Uiso 0.5 1 calc R U P C 2
C86 C -0.0407(5) 0.1238(5) 0.1143(4) 0.0664(17) Uani 0.5 1 d . U P C 2
H86A H -0.013678 0.139958 0.165157 0.080 Uiso 0.5 1 calc R U P C 2
H86B H -0.107301 0.143215 0.106979 0.080 Uiso 0.5 1 calc R U P C 2
C95 C 0.0239(5) 0.1656(5) 0.0680(5) 0.091(2) Uani 0.5 1 d . U P C 2
H95A H -0.004465 0.149678 0.017322 0.109 Uiso 0.5 1 calc R U P C 2
H95B H 0.018546 0.223909 0.080015 0.109 Uiso 0.5 1 calc R U P C 2
C73 C -0.1094(8) -0.0066(7) 0.1377(6) 0.082(3) Uani 0.5 1 d . U P C 2
H73A H -0.177855 -0.001596 0.118846 0.122 Uiso 0.5 1 calc R U P C 2
H73B H -0.096752 0.017760 0.187988 0.122 Uiso 0.5 1 calc R U P C 2
H73C H -0.095088 -0.063163 0.133163 0.122 Uiso 0.5 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg2 Mg1 3.1127(6) . ?
Mg2 O1 2.1114(11) . ?
Mg2 O2 2.0189(11) . ?
Mg2 O3 2.0014(11) . ?
Mg2 C57 2.2310(16) . ?
Mg2 C37 2.2324(15) . ?
Mg1 O1 2.0110(11) . ?
Mg1 O2 2.1252(11) . ?
Mg1 O4 2.0070(11) . ?
Mg1 C82 2.2120(16) . ?
Mg1 C17 2.2306(15) . ?
O1 C41 1.3328(18) . ?
O2 C61 1.3359(18) . ?
O4 C1 1.3073(18) . ?
O3 C21 1.3104(18) . ?
N6 C57 1.3765(19) . ?
N6 C46 1.4434(18) . ?
N6 C55 1.3933(19) . ?
N8 C82 1.3728(19) . ?
N8 C66 1.440(2) . ?
N8 C80 1.389(2) . ?
N7 C82 1.359(2) . ?
N7 C81 1.383(2) . ?
N7 C83 1.474(2) . ?
N1 C6 1.4349(19) . ?
N1 C17 1.370(2) . ?
N1 C15 1.388(2) . ?
N4 C37 1.3728(19) . ?
N4 C26 1.436(2) . ?
N4 C35 1.389(2) . ?
N5 C57 1.3583(19) . ?
N5 C56 1.384(2) . ?
N5 C58 1.4773(19) . ?
N3 C37 1.3581(19) . ?
N3 C38 1.471(2) . ?
N3 C36 1.378(2) . ?
N2 C17 1.354(2) . ?
N2 C16 1.388(2) . ?
N2 C18 1.468(2) . ?
C41 C46 1.417(2) . ?
C41 C42 1.424(2) . ?
C1 C2 1.437(2) . ?
C1 C6 1.417(2) . ?
C2 C3 1.395(2) . ?
C2 C7 1.542(2) . ?
C46 C45 1.387(2) . ?
C6 C5 1.393(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.340(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.380(2) . ?
C45 H45 0.9500 . ?
C45 C44 1.386(2) . ?
C66 C61 1.412(2) . ?
C66 C65 1.389(2) . ?
C61 C62 1.432(2) . ?
C7 C9 1.532(2) . ?
C7 C10 1.534(2) . ?
C7 C8 1.535(2) . ?
C21 C26 1.415(2) . ?
C21 C22 1.439(2) . ?
C26 C25 1.395(2) . ?
C56 H56 0.9500 . ?
C4 C11 1.533(2) . ?
C44 C43 1.393(2) . ?
C44 C51 1.533(2) . ?
C58 H58 1.0000 . ?
C58 C59 1.525(2) . ?
C58 C60 1.519(2) . ?
C42 C43 1.398(2) . ?
C42 C47 1.558(2) . ?
C22 C23 1.394(2) . ?
C22 C27 1.541(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.381(2) . ?
C43 H43 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.339(2) . ?
C47 C48 1.535(2) . ?
C47 C50 1.538(2) . ?
C47 C49 1.543(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(2) . ?
C24 C31 1.539(2) . ?
C81 H81 0.9500 . ?
C11 C12 1.535(2) . ?
C11 C13 1.534(2) . ?
C11 C14 1.534(2) . ?
C83 H83 1.0000 . ?
C83 C84 1.519(2) . ?
C83 C85 1.528(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.339(2) . ?
C38 H38 1.0000 . ?
C38 C40 1.520(2) . ?
C38 C39 1.524(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C65 H65 0.9500 . ?
C65 C64 1.378(3) . ?
C62 C67 1.552(2) . ?
C62 C63 1.403(2) . ?
C36 H36 0.9500 . ?
C27 C29 1.533(3) . ?
C27 C28 1.532(2) . ?
C27 C30 1.531(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.334(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C31 C32 1.536(3) . ?
C31 C33 1.526(3) . ?
C31 C34 1.534(3) . ?
C67 C69 1.531(3) . ?
C67 C68 1.542(2) . ?
C67 C70 1.543(2) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C51 C54 1.527(3) . ?
C51 C53 1.525(3) . ?
C51 C52 1.532(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C16 H16 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C63 H63 0.9500 . ?
C63 C64 1.391(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.527(3) . ?
C18 C20 1.514(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C64 C72 1.550(5) . ?
C64 C71 1.538(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C72 C77 1.522(5) . ?
C72 C76 1.528(6) . ?
C72 C79 1.542(6) . ?
C02K H02A 0.9900 . ?
C02K H02B 0.9900 . ?
C02K C02L 1.531(3) . ?
C02K C02O 1.521(4) . ?
C02L H02C 0.9900 . ?
C02L H02D 0.9900 . ?
C02L C02N 1.524(3) . ?
C02M H02E 0.9800 . ?
C02M H02F 0.9800 . ?
C02M H02G 0.9800 . ?
C02M C02N 1.501(4) . ?
C02N H02H 0.9900 . ?
C02N H02I 0.9900 . ?
C02O H02J 0.9900 . ?
C02O H02K 0.9900 . ?
C02O C02Q 1.514(4) . ?
C02Q H02L 0.9800 . ?
C02Q H02M 0.9800 . ?
C02Q H02N 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 C71 1.535(14) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C71 1.517(13) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C71 1.526(14) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C89 C90 1.549(5) . ?
C89 C88 1.346(8) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.514(6) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.424(7) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.463(7) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.443(7) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C86 1.502(10) . ?
C87 C73 1.488(13) . ?
C88 H88 0.9500 . ?
C88 C95 1.523(10) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C95 1.583(12) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg2 Mg1 39.77(3) . . ?
O1 Mg2 C57 80.89(5) . . ?
O1 Mg2 C37 105.51(5) . . ?
O2 Mg2 Mg1 42.62(3) . . ?
O2 Mg2 O1 74.89(4) . . ?
O2 Mg2 C57 123.14(5) . . ?
O2 Mg2 C37 132.64(5) . . ?
O3 Mg2 Mg1 127.14(4) . . ?
O3 Mg2 O1 166.20(5) . . ?
O3 Mg2 O2 91.48(5) . . ?
O3 Mg2 C57 105.54(5) . . ?
O3 Mg2 C37 85.18(5) . . ?
C57 Mg2 Mg1 88.18(4) . . ?
C57 Mg2 C37 103.07(6) . . ?
C37 Mg2 Mg1 141.93(4) . . ?
O1 Mg1 Mg2 42.20(3) . . ?
O1 Mg1 O2 74.74(4) . . ?
O1 Mg1 C82 122.79(5) . . ?
O1 Mg1 C17 131.64(5) . . ?
O2 Mg1 Mg2 40.04(3) . . ?
O2 Mg1 C82 81.56(5) . . ?
O2 Mg1 C17 105.21(5) . . ?
O4 Mg1 Mg2 126.75(3) . . ?
O4 Mg1 O1 91.75(4) . . ?
O4 Mg1 O2 166.23(5) . . ?
O4 Mg1 C82 104.25(5) . . ?
O4 Mg1 C17 85.63(5) . . ?
C82 Mg1 Mg2 88.51(4) . . ?
C82 Mg1 C17 104.47(6) . . ?
C17 Mg1 Mg2 141.45(4) . . ?
Mg1 O1 Mg2 98.03(5) . . ?
C41 O1 Mg2 125.82(8) . . ?
C41 O1 Mg1 128.10(9) . . ?
Mg2 O2 Mg1 97.34(5) . . ?
C61 O2 Mg2 128.35(9) . . ?
C61 O2 Mg1 125.21(9) . . ?
C1 O4 Mg1 129.01(9) . . ?
C21 O3 Mg2 128.95(10) . . ?
C57 N6 C46 127.34(12) . . ?
C57 N6 C55 110.85(12) . . ?
C55 N6 C46 121.56(12) . . ?
C82 N8 C66 127.47(13) . . ?
C82 N8 C80 110.84(13) . . ?
C80 N8 C66 121.42(13) . . ?
C82 N7 C81 111.96(13) . . ?
C82 N7 C83 123.87(13) . . ?
C81 N7 C83 124.07(13) . . ?
C17 N1 C6 128.10(12) . . ?
C17 N1 C15 111.16(13) . . ?
C15 N1 C6 120.74(13) . . ?
C37 N4 C26 128.26(12) . . ?
C37 N4 C35 110.85(13) . . ?
C35 N4 C26 120.89(13) . . ?
C57 N5 C56 111.90(12) . . ?
C57 N5 C58 123.93(13) . . ?
C56 N5 C58 124.01(13) . . ?
C37 N3 C38 124.51(12) . . ?
C37 N3 C36 112.16(13) . . ?
C36 N3 C38 123.30(13) . . ?
C17 N2 C16 112.04(14) . . ?
C17 N2 C18 124.14(14) . . ?
C16 N2 C18 123.56(14) . . ?
O1 C41 C46 119.24(13) . . ?
O1 C41 C42 123.79(13) . . ?
C46 C41 C42 116.97(13) . . ?
N6 C57 Mg2 120.31(10) . . ?
N5 C57 Mg2 136.18(11) . . ?
N5 C57 N6 103.46(12) . . ?
O4 C1 C2 123.23(13) . . ?
O4 C1 C6 121.74(13) . . ?
C6 C1 C2 115.01(13) . . ?
C1 C2 C7 120.16(12) . . ?
C3 C2 C1 118.99(13) . . ?
C3 C2 C7 120.70(13) . . ?
N8 C82 Mg1 120.22(11) . . ?
N7 C82 Mg1 136.21(11) . . ?
N7 C82 N8 103.43(13) . . ?
C41 C46 N6 121.23(13) . . ?
C45 C46 N6 116.37(13) . . ?
C45 C46 C41 122.36(13) . . ?
C1 C6 N1 120.54(13) . . ?
C5 C6 N1 116.36(13) . . ?
C5 C6 C1 123.00(14) . . ?
N6 C55 H55 126.6 . . ?
C56 C55 N6 106.88(13) . . ?
C56 C55 H55 126.6 . . ?
C2 C3 H3 117.9 . . ?
C2 C3 C4 124.14(14) . . ?
C4 C3 H3 117.9 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.19(14) . . ?
C4 C5 H5 119.4 . . ?
C46 C45 H45 119.4 . . ?
C44 C45 C46 121.12(14) . . ?
C44 C45 H45 119.4 . . ?
C61 C66 N8 121.37(13) . . ?
C65 C66 N8 115.88(15) . . ?
C65 C66 C61 122.70(15) . . ?
N4 C37 Mg2 117.54(10) . . ?
N3 C37 Mg2 137.97(11) . . ?
N3 C37 N4 103.26(12) . . ?
O2 C61 C66 119.19(13) . . ?
O2 C61 C62 123.82(14) . . ?
C66 C61 C62 116.98(14) . . ?
C9 C7 C2 109.04(12) . . ?
C9 C7 C10 107.62(13) . . ?
C9 C7 C8 108.21(13) . . ?
C10 C7 C2 112.14(12) . . ?
C10 C7 C8 107.75(13) . . ?
C8 C7 C2 111.91(12) . . ?
O3 C21 C26 121.85(14) . . ?
O3 C21 C22 122.80(13) . . ?
C26 C21 C22 115.34(13) . . ?
C21 C26 N4 120.53(13) . . ?
C25 C26 N4 116.50(13) . . ?
C25 C26 C21 122.86(14) . . ?
N5 C56 H56 126.5 . . ?
C55 C56 N5 106.90(13) . . ?
C55 C56 H56 126.5 . . ?
C3 C4 C11 121.48(14) . . ?
C5 C4 C3 116.31(13) . . ?
C5 C4 C11 122.21(14) . . ?
C45 C44 C43 116.59(14) . . ?
C45 C44 C51 120.35(15) . . ?
C43 C44 C51 123.03(14) . . ?
N5 C58 H58 108.0 . . ?
N5 C58 C59 110.03(13) . . ?
N5 C58 C60 110.84(13) . . ?
C59 C58 H58 108.0 . . ?
C60 C58 H58 108.0 . . ?
C60 C58 C59 111.78(13) . . ?
C41 C42 C47 125.47(14) . . ?
C43 C42 C41 118.19(14) . . ?
C43 C42 C47 116.21(13) . . ?
C21 C22 C27 120.33(13) . . ?
C23 C22 C21 118.88(14) . . ?
C23 C22 C27 120.71(14) . . ?
N1 C17 Mg1 117.36(10) . . ?
N2 C17 Mg1 137.57(11) . . ?
N2 C17 N1 103.24(13) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.21(14) . . ?
C24 C25 H25 119.4 . . ?
C44 C43 C42 124.57(14) . . ?
C44 C43 H43 117.7 . . ?
C42 C43 H43 117.7 . . ?
N8 C80 H80 126.4 . . ?
C81 C80 N8 107.18(14) . . ?
C81 C80 H80 126.4 . . ?
C48 C47 C42 115.90(13) . . ?
C48 C47 C50 107.48(14) . . ?
C48 C47 C49 106.16(14) . . ?
C50 C47 C42 108.69(13) . . ?
C50 C47 C49 107.75(13) . . ?
C49 C47 C42 110.55(13) . . ?
C22 C23 H23 117.9 . . ?
C22 C23 C24 124.28(15) . . ?
C24 C23 H23 117.9 . . ?
C25 C24 C23 116.40(14) . . ?
C25 C24 C31 122.50(15) . . ?
C23 C24 C31 121.09(15) . . ?
N7 C81 H81 126.7 . . ?
C80 C81 N7 106.58(14) . . ?
C80 C81 H81 126.7 . . ?
C4 C11 C12 108.77(13) . . ?
C4 C11 C13 110.40(13) . . ?
C4 C11 C14 111.90(13) . . ?
C13 C11 C12 109.49(14) . . ?
C13 C11 C14 107.96(14) . . ?
C14 C11 C12 108.27(14) . . ?
N7 C83 H83 108.0 . . ?
N7 C83 C84 110.19(13) . . ?
N7 C83 C85 110.16(13) . . ?
C84 C83 H83 108.0 . . ?
C84 C83 C85 112.44(13) . . ?
C85 C83 H83 108.0 . . ?
N4 C35 H35 126.5 . . ?
C36 C35 N4 107.06(14) . . ?
C36 C35 H35 126.5 . . ?
N3 C38 H38 108.0 . . ?
N3 C38 C40 109.95(13) . . ?
N3 C38 C39 109.59(13) . . ?
C40 C38 H38 108.0 . . ?
C40 C38 C39 113.23(14) . . ?
C39 C38 H38 108.0 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C66 C65 H65 119.5 . . ?
C64 C65 C66 121.07(17) . . ?
C64 C65 H65 119.5 . . ?
C61 C62 C67 126.02(15) . . ?
C63 C62 C61 117.36(16) . . ?
C63 C62 C67 116.55(15) . . ?
N3 C36 H36 126.7 . . ?
C35 C36 N3 106.65(14) . . ?
C35 C36 H36 126.7 . . ?
C29 C27 C22 109.16(14) . . ?
C28 C27 C22 112.16(14) . . ?
C28 C27 C29 108.62(14) . . ?
C30 C27 C22 111.80(14) . . ?
C30 C27 C29 107.68(16) . . ?
C30 C27 C28 107.26(15) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N1 C15 H15 126.5 . . ?
C16 C15 N1 107.08(14) . . ?
C16 C15 H15 126.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C32 C31 C24 111.61(15) . . ?
C33 C31 C24 109.23(15) . . ?
C33 C31 C32 108.35(17) . . ?
C33 C31 C34 109.58(18) . . ?
C34 C31 C24 110.31(15) . . ?
C34 C31 C32 107.72(16) . . ?
C69 C67 C62 116.04(14) . . ?
C69 C67 C68 107.31(15) . . ?
C69 C67 C70 106.46(15) . . ?
C68 C67 C62 109.04(15) . . ?
C68 C67 C70 107.02(14) . . ?
C70 C67 C62 110.55(15) . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C54 C51 C44 110.80(14) . . ?
C54 C51 C52 109.46(18) . . ?
C53 C51 C44 111.60(15) . . ?
C53 C51 C54 107.57(16) . . ?
C53 C51 C52 108.81(18) . . ?
C52 C51 C44 108.56(14) . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N2 C16 H16 126.8 . . ?
C15 C16 N2 106.47(14) . . ?
C15 C16 H16 126.8 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C62 C63 H63 117.4 . . ?
C64 C63 C62 125.15(16) . . ?
C64 C63 H63 117.4 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C18 H18 107.8 . . ?
N2 C18 C19 109.41(16) . . ?
N2 C18 C20 109.77(17) . . ?
C19 C18 H18 107.8 . . ?
C20 C18 H18 107.8 . . ?
C20 C18 C19 114.12(17) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C65 C64 C63 116.56(16) . . ?
C65 C64 C72 120.8(3) . . ?
C65 C64 C71 122.9(6) . . ?
C63 C64 C72 122.4(3) . . ?
C63 C64 C71 119.8(6) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C77 C72 C64 108.8(4) . . ?
C77 C72 C76 108.5(5) . . ?
C77 C72 C79 109.4(5) . . ?
C76 C72 C64 112.7(4) . . ?
C76 C72 C79 108.0(4) . . ?
C79 C72 C64 109.2(4) . . ?
H02A C02K H02B 107.7 . . ?
C02L C02K H02A 108.9 . . ?
C02L C02K H02B 108.9 . . ?
C02O C02K H02A 108.9 . . ?
C02O C02K H02B 108.9 . . ?
C02O C02K C02L 113.4(2) . . ?
C02K C02L H02C 108.8 . . ?
C02K C02L H02D 108.8 . . ?
H02C C02L H02D 107.7 . . ?
C02N C02L C02K 113.6(2) . . ?
C02N C02L H02C 108.8 . . ?
C02N C02L H02D 108.8 . . ?
H02E C02M H02F 109.5 . . ?
H02E C02M H02G 109.5 . . ?
H02F C02M H02G 109.5 . . ?
C02N C02M H02E 109.5 . . ?
C02N C02M H02F 109.5 . . ?
C02N C02M H02G 109.5 . . ?
C02L C02N H02H 108.7 . . ?
C02L C02N H02I 108.7 . . ?
C02M C02N C02L 114.2(2) . . ?
C02M C02N H02H 108.7 . . ?
C02M C02N H02I 108.7 . . ?
H02H C02N H02I 107.6 . . ?
C02K C02O H02J 109.0 . . ?
C02K C02O H02K 109.0 . . ?
H02J C02O H02K 107.8 . . ?
C02Q C02O C02K 112.8(3) . . ?
C02Q C02O H02J 109.0 . . ?
C02Q C02O H02K 109.0 . . ?
C02O C02Q H02L 109.5 . . ?
C02O C02Q H02M 109.5 . . ?
C02O C02Q H02N 109.5 . . ?
H02L C02Q H02M 109.5 . . ?
H02L C02Q H02N 109.5 . . ?
H02M C02Q H02N 109.5 . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C72 C76 H76A 109.5 . . ?
C72 C76 H76B 109.5 . . ?
C72 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C79 H79A 109.5 . . ?
C72 C79 H79B 109.5 . . ?
C72 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C71 C78 H78A 109.5 . . ?
C71 C78 H78B 109.5 . . ?
C71 C78 H78C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C71 C75 H75A 109.5 . . ?
C71 C75 H75B 109.5 . . ?
C71 C75 H75C 109.5 . . ?
C74 C71 C64 112.3(11) . . ?
C78 C71 C64 102.9(8) . . ?
C78 C71 C74 111.1(13) . . ?
C78 C71 C75 108.8(11) . . ?
C75 C71 C64 111.9(9) . . ?
C75 C71 C74 109.6(12) . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
C89 C90 H90A 108.6 . . ?
C89 C90 H90B 108.6 . . ?
H90A C90 H90B 107.5 . . ?
C91 C90 C89 114.8(4) . . ?
C91 C90 H90A 108.6 . . ?
C91 C90 H90B 108.6 . . ?
C90 C91 H91A 106.8 . . ?
C90 C91 H91B 106.8 . . ?
H91A C91 H91B 106.6 . . ?
C92 C91 C90 122.1(5) . . ?
C92 C91 H91A 106.8 . . ?
C92 C91 H91B 106.8 . . ?
C91 C92 H92A 106.1 . . ?
C91 C92 H92B 106.1 . . ?
C91 C92 C93 125.1(6) . . ?
H92A C92 H92B 106.3 . . ?
C93 C92 H92A 106.1 . . ?
C93 C92 H92B 106.1 . . ?
C92 C93 H93A 106.7 . . ?
C92 C93 H93B 106.7 . . ?
H93A C93 H93B 106.6 . . ?
C94 C93 C92 122.6(7) . . ?
C94 C93 H93A 106.7 . . ?
C94 C93 H93B 106.7 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
H87A C87 H87B 107.5 . . ?
C86 C87 H87A 108.5 . . ?
C86 C87 H87B 108.5 . . ?
C73 C87 H87A 108.5 . . ?
C73 C87 H87B 108.5 . . ?
C73 C87 C86 115.3(8) . . ?
C89 C88 H88 126.1 . . ?
C89 C88 C95 107.8(6) . . ?
C95 C88 H88 126.1 . . ?
C87 C86 H86A 108.8 . . ?
C87 C86 H86B 108.8 . . ?
C87 C86 C95 113.9(7) . . ?
H86A C86 H86B 107.7 . . ?
C95 C86 H86A 108.8 . . ?
C95 C86 H86B 108.8 . . ?
C88 C95 C86 117.3(6) . . ?
C88 C95 H95A 108.0 . . ?
C88 C95 H95B 108.0 . . ?
C86 C95 H95A 108.0 . . ?
C86 C95 H95B 108.0 . . ?
H95A C95 H95B 107.2 . . ?
C87 C73 H73A 109.5 . . ?
C87 C73 H73B 109.5 . . ?
C87 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg2 O1 C41 C46 -44.30(17) . . . . ?
Mg2 O1 C41 C42 134.79(12) . . . . ?
Mg2 O2 C61 C66 96.35(15) . . . . ?
Mg2 O2 C61 C62 -84.77(17) . . . . ?
Mg2 O3 C21 C26 -31.4(2) . . . . ?
Mg2 O3 C21 C22 150.20(12) . . . . ?
Mg1 O1 C41 C46 97.40(14) . . . . ?
Mg1 O1 C41 C42 -83.50(16) . . . . ?
Mg1 O2 C61 C66 -42.92(18) . . . . ?
Mg1 O2 C61 C62 135.97(12) . . . . ?
Mg1 O4 C1 C2 151.73(11) . . . . ?
Mg1 O4 C1 C6 -30.2(2) . . . . ?
O1 C41 C46 N6 -7.4(2) . . . . ?
O1 C41 C46 C45 174.80(13) . . . . ?
O1 C41 C42 C43 -178.48(13) . . . . ?
O1 C41 C42 C47 5.7(2) . . . . ?
O2 C61 C62 C67 5.7(2) . . . . ?
O2 C61 C62 C63 -177.50(15) . . . . ?
O4 C1 C2 C3 -169.99(14) . . . . ?
O4 C1 C2 C7 14.5(2) . . . . ?
O4 C1 C6 N1 -15.2(2) . . . . ?
O4 C1 C6 C5 168.57(14) . . . . ?
O3 C21 C26 N4 -14.1(2) . . . . ?
O3 C21 C26 C25 169.91(15) . . . . ?
O3 C21 C22 C23 -171.39(15) . . . . ?
O3 C21 C22 C27 12.0(2) . . . . ?
N6 C46 C45 C44 -172.56(13) . . . . ?
N6 C55 C56 N5 -0.99(16) . . . . ?
N8 C66 C61 O2 -8.3(2) . . . . ?
N8 C66 C61 C62 172.69(13) . . . . ?
N8 C66 C65 C64 -172.73(16) . . . . ?
N8 C80 C81 N7 -0.69(17) . . . . ?
N1 C6 C5 C4 -170.56(14) . . . . ?
N1 C15 C16 N2 -0.9(2) . . . . ?
N4 C26 C25 C24 -170.71(15) . . . . ?
N4 C35 C36 N3 -0.7(2) . . . . ?
C41 C46 C45 C44 5.3(2) . . . . ?
C41 C42 C43 C44 2.3(2) . . . . ?
C41 C42 C47 C48 -23.7(2) . . . . ?
C41 C42 C47 C50 97.45(18) . . . . ?
C41 C42 C47 C49 -144.49(15) . . . . ?
C57 N6 C46 C41 34.3(2) . . . . ?
C57 N6 C46 C45 -147.81(14) . . . . ?
C57 N6 C55 C56 0.84(16) . . . . ?
C57 N5 C56 C55 0.86(17) . . . . ?
C57 N5 C58 C59 104.30(16) . . . . ?
C57 N5 C58 C60 -131.55(15) . . . . ?
C1 C2 C3 C4 -3.6(2) . . . . ?
C1 C2 C7 C9 53.62(18) . . . . ?
C1 C2 C7 C10 172.71(13) . . . . ?
C1 C2 C7 C8 -66.06(18) . . . . ?
C1 C6 C5 C4 5.8(2) . . . . ?
C2 C1 C6 N1 163.03(13) . . . . ?
C2 C1 C6 C5 -13.2(2) . . . . ?
C2 C3 C4 C5 -4.2(2) . . . . ?
C2 C3 C4 C11 176.13(14) . . . . ?
C82 N8 C66 C61 36.5(2) . . . . ?
C82 N8 C66 C65 -146.03(15) . . . . ?
C82 N8 C80 C81 0.75(17) . . . . ?
C82 N7 C81 C80 0.42(18) . . . . ?
C82 N7 C83 C84 -129.13(15) . . . . ?
C82 N7 C83 C85 106.25(16) . . . . ?
C46 N6 C57 Mg2 -7.95(18) . . . . ?
C46 N6 C57 N5 174.03(12) . . . . ?
C46 N6 C55 C56 -173.87(12) . . . . ?
C46 C41 C42 C43 0.6(2) . . . . ?
C46 C41 C42 C47 -175.14(13) . . . . ?
C46 C45 C44 C43 -2.3(2) . . . . ?
C46 C45 C44 C51 179.76(14) . . . . ?
C6 N1 C17 Mg1 -14.7(2) . . . . ?
C6 N1 C17 N2 178.01(15) . . . . ?
C6 N1 C15 C16 -178.02(16) . . . . ?
C6 C1 C2 C3 11.8(2) . . . . ?
C6 C1 C2 C7 -163.70(13) . . . . ?
C6 C5 C4 C3 3.2(2) . . . . ?
C6 C5 C4 C11 -177.12(14) . . . . ?
C55 N6 C57 Mg2 177.72(9) . . . . ?
C55 N6 C57 N5 -0.31(15) . . . . ?
C55 N6 C46 C41 -151.93(13) . . . . ?
C55 N6 C46 C45 25.97(19) . . . . ?
C3 C2 C7 C9 -121.78(15) . . . . ?
C3 C2 C7 C10 -2.7(2) . . . . ?
C3 C2 C7 C8 118.53(15) . . . . ?
C3 C4 C11 C12 -72.38(19) . . . . ?
C3 C4 C11 C13 47.8(2) . . . . ?
C3 C4 C11 C14 168.05(15) . . . . ?
C5 C4 C11 C12 107.98(17) . . . . ?
C5 C4 C11 C13 -131.86(16) . . . . ?
C5 C4 C11 C14 -11.6(2) . . . . ?
C45 C44 C43 C42 -1.5(2) . . . . ?
C45 C44 C51 C54 -44.7(2) . . . . ?
C45 C44 C51 C53 -164.53(16) . . . . ?
C45 C44 C51 C52 75.6(2) . . . . ?
C66 N8 C82 Mg1 -10.11(19) . . . . ?
C66 N8 C82 N7 173.54(13) . . . . ?
C66 N8 C80 C81 -173.68(13) . . . . ?
C66 C61 C62 C67 -175.44(15) . . . . ?
C66 C61 C62 C63 1.4(2) . . . . ?
C66 C65 C64 C63 -1.4(3) . . . . ?
C66 C65 C64 C72 -175.7(3) . . . . ?
C66 C65 C64 C71 168.6(6) . . . . ?
C37 N4 C26 C21 36.0(2) . . . . ?
C37 N4 C26 C25 -147.82(16) . . . . ?
C37 N4 C35 C36 1.2(2) . . . . ?
C37 N3 C38 C40 108.67(17) . . . . ?
C37 N3 C38 C39 -126.27(16) . . . . ?
C37 N3 C36 C35 -0.1(2) . . . . ?
C61 C66 C65 C64 4.7(3) . . . . ?
C61 C62 C67 C69 -20.9(2) . . . . ?
C61 C62 C67 C68 100.36(19) . . . . ?
C61 C62 C67 C70 -142.25(17) . . . . ?
C61 C62 C63 C64 1.8(3) . . . . ?
C7 C2 C3 C4 171.82(14) . . . . ?
C21 C26 C25 C24 5.4(3) . . . . ?
C21 C22 C23 C24 -2.9(3) . . . . ?
C21 C22 C27 C29 57.15(19) . . . . ?
C21 C22 C27 C28 -63.3(2) . . . . ?
C21 C22 C27 C30 176.19(16) . . . . ?
C26 N4 C37 Mg2 -11.6(2) . . . . ?
C26 N4 C37 N3 178.75(14) . . . . ?
C26 N4 C35 C36 -178.75(15) . . . . ?
C26 C21 C22 C23 10.1(2) . . . . ?
C26 C21 C22 C27 -166.49(15) . . . . ?
C26 C25 C24 C23 2.5(2) . . . . ?
C26 C25 C24 C31 -176.65(16) . . . . ?
C56 N5 C57 Mg2 -177.87(11) . . . . ?
C56 N5 C57 N6 -0.33(15) . . . . ?
C56 N5 C58 C59 -70.76(18) . . . . ?
C56 N5 C58 C60 53.39(19) . . . . ?
C58 N5 C57 Mg2 6.5(2) . . . . ?
C58 N5 C57 N6 -175.92(12) . . . . ?
C58 N5 C56 C55 176.44(13) . . . . ?
C42 C41 C46 N6 173.41(12) . . . . ?
C42 C41 C46 C45 -4.4(2) . . . . ?
C22 C21 C26 N4 164.33(14) . . . . ?
C22 C21 C26 C25 -11.6(2) . . . . ?
C22 C23 C24 C25 -3.7(3) . . . . ?
C22 C23 C24 C31 175.53(16) . . . . ?
C17 N1 C6 C1 38.5(2) . . . . ?
C17 N1 C6 C5 -145.02(16) . . . . ?
C17 N1 C15 C16 1.5(2) . . . . ?
C17 N2 C16 C15 -0.1(2) . . . . ?
C17 N2 C18 C19 98.38(19) . . . . ?
C17 N2 C18 C20 -135.67(18) . . . . ?
C25 C24 C31 C32 -10.2(2) . . . . ?
C25 C24 C31 C33 109.6(2) . . . . ?
C25 C24 C31 C34 -129.89(19) . . . . ?
C43 C44 C51 C54 137.47(17) . . . . ?
C43 C44 C51 C53 17.6(2) . . . . ?
C43 C44 C51 C52 -102.3(2) . . . . ?
C43 C42 C47 C48 160.49(14) . . . . ?
C43 C42 C47 C50 -78.40(17) . . . . ?
C43 C42 C47 C49 39.67(18) . . . . ?
C80 N8 C82 Mg1 175.88(10) . . . . ?
C80 N8 C82 N7 -0.47(16) . . . . ?
C80 N8 C66 C61 -150.07(15) . . . . ?
C80 N8 C66 C65 27.4(2) . . . . ?
C47 C42 C43 C44 178.47(14) . . . . ?
C23 C22 C27 C29 -119.42(17) . . . . ?
C23 C22 C27 C28 120.14(17) . . . . ?
C23 C22 C27 C30 -0.4(2) . . . . ?
C23 C24 C31 C32 170.67(17) . . . . ?
C23 C24 C31 C33 -69.5(2) . . . . ?
C23 C24 C31 C34 51.0(2) . . . . ?
C81 N7 C82 Mg1 -175.41(12) . . . . ?
C81 N7 C82 N8 0.03(16) . . . . ?
C81 N7 C83 C84 54.72(19) . . . . ?
C81 N7 C83 C85 -69.91(18) . . . . ?
C83 N7 C82 Mg1 8.0(2) . . . . ?
C83 N7 C82 N8 -176.54(13) . . . . ?
C83 N7 C81 C80 176.98(14) . . . . ?
C35 N4 C37 Mg2 168.43(11) . . . . ?
C35 N4 C37 N3 -1.18(17) . . . . ?
C35 N4 C26 C21 -144.09(16) . . . . ?
C35 N4 C26 C25 32.1(2) . . . . ?
C38 N3 C37 Mg2 16.3(3) . . . . ?
C38 N3 C37 N4 -177.48(14) . . . . ?
C38 N3 C36 C35 178.20(15) . . . . ?
C65 C66 C61 O2 174.35(14) . . . . ?
C65 C66 C61 C62 -4.6(2) . . . . ?
C65 C64 C72 C77 -136.1(4) . . . . ?
C65 C64 C72 C76 -15.7(5) . . . . ?
C65 C64 C72 C79 104.4(4) . . . . ?
C65 C64 C71 C74 -167.5(10) . . . . ?
C65 C64 C71 C78 73.0(11) . . . . ?
C65 C64 C71 C75 -43.7(12) . . . . ?
C62 C63 C64 C65 -1.9(3) . . . . ?
C62 C63 C64 C72 172.3(3) . . . . ?
C62 C63 C64 C71 -172.1(6) . . . . ?
C36 N3 C37 Mg2 -165.41(14) . . . . ?
C36 N3 C37 N4 0.76(18) . . . . ?
C36 N3 C38 C40 -69.4(2) . . . . ?
C36 N3 C38 C39 55.7(2) . . . . ?
C27 C22 C23 C24 173.68(16) . . . . ?
C15 N1 C6 C1 -141.99(16) . . . . ?
C15 N1 C6 C5 34.5(2) . . . . ?
C15 N1 C17 Mg1 165.75(12) . . . . ?
C15 N1 C17 N2 -1.51(18) . . . . ?
C67 C62 C63 C64 178.95(18) . . . . ?
C51 C44 C43 C42 176.38(15) . . . . ?
C16 N2 C17 Mg1 -162.17(15) . . . . ?
C16 N2 C17 N1 1.0(2) . . . . ?
C16 N2 C18 C19 -75.2(2) . . . . ?
C16 N2 C18 C20 50.7(2) . . . . ?
C63 C62 C67 C69 162.22(16) . . . . ?
C63 C62 C67 C68 -76.51(19) . . . . ?
C63 C62 C67 C70 40.9(2) . . . . ?
C63 C64 C72 C77 49.9(6) . . . . ?
C63 C64 C72 C76 170.4(3) . . . . ?
C63 C64 C72 C79 -69.5(4) . . . . ?
C63 C64 C71 C74 2.1(14) . . . . ?
C63 C64 C71 C78 -117.4(9) . . . . ?
C63 C64 C71 C75 125.9(9) . . . . ?
C18 N2 C17 Mg1 23.6(3) . . . . ?
C18 N2 C17 N1 -173.32(16) . . . . ?
C18 N2 C16 C15 174.26(18) . . . . ?
C02K C02L C02N C02M 66.4(3) . . . . ?
C02L C02K C02O C02Q -176.0(2) . . . . ?
C02O C02K C02L C02N 178.8(2) . . . . ?
C89 C90 C91 C92 -171.7(6) . . . . ?
C89 C88 C95 C86 -175.4(6) . . . . ?
C90 C91 C92 C93 -169.0(8) . . . . ?
C91 C92 C93 C94 -161.5(10) . . . . ?
C87 C86 C95 C88 -62.8(9) . . . . ?
C73 C87 C86 C95 -177.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.516
_oxdiff_exptl_absorpt_empirical_full_min 0.401
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_pla21011_refinalized
_database_code_depnum_ccdc_archive 'CCDC 2217133'
loop_
_audit_author_name
_audit_author_address
'Amy Kynman'
;UC Berkeley
United States of America
;
_audit_update_record             
;
2022-11-02 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Ce(BF4)(CpMe4)2(THF)
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H68 B2 Ce2 F8 O2, C7 H8'
_chemical_formula_sum            'C51 H76 B2 Ce2 F8 O2'
_chemical_formula_weight         1174.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         CeC22H34FO
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.8809(2)
_cell_length_b                   10.2164(2)
_cell_length_c                   15.0376(3)
_cell_angle_alpha                94.808(2)
_cell_angle_beta                 103.253(2)
_cell_angle_gamma                105.252(2)
_cell_volume                     1266.08(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15868
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      28.6120
_cell_measurement_theta_min      2.3110
_shelx_estimated_absorpt_T_max   0.723
_shelx_estimated_absorpt_T_min   0.597
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             596
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 2 0.1182
0 1 -2 0.1520
1 -2 -2 0.1205
-1 2 2 0.1421
0 -1 -2 0.1088
0 1 2 0.1107
5 -11 12 0.1320
-5 11 -12 0.1524
0 -14 0 0.1405
0 14 0 0.1489
-5 -9 -8 0.1158
5 9 8 0.1320
7 0 13 0.1037
6 6 11 0.1212
-7 0 -13 0.0843
7 -7 14 0.1048
-8 -8 1 0.1224
-10 -5 -1 0.1111
-11 6 -6 0.1092
8 8 -1 0.1377
10 5 1 0.1249
0 14 -6 0.1551
11 -5 6 0.1039
-9 0 18 0.0947
9 0 -18 0.1081
10 -10 -10 0.1122
-10 10 10 0.1259
-7 14 0 0.1507
7 -8 -16 0.1063
0 -5 20 0.0977
0 -3 -20 0.0898
9 0 10 0.0954
11 0 1 0.1072
11 -7 5 0.1012
-12 0 1 0.0976
11 0 -12 0.1009
7 8 -14 0.1319
12 -8 -6 0.1054
11 -4 -13 0.0928
6 -3 -20 0.0855
-5 2 21 0.0938

_exptl_crystal_recrystallization_method Toluene/THF
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.188
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 -1.0000 2.0000 0.0613 -0.0272 0.0907
0.0000 1.0000 -2.0000 -0.0613 0.0272 -0.0907
1.0000 -2.0000 -2.0000 -0.1263 0.0603 0.1064
-1.0000 2.0000 2.0000 0.1263 -0.0603 -0.1064
-0.0000 -1.0000 -2.0000 -0.0777 0.0994 0.0347
0.0000 1.0000 2.0000 0.0777 -0.0994 -0.0347
5.2762 -11.3275 11.9203 0.1085 -0.3646 0.9248
-5.2673 11.3494 -11.8960 -0.1078 0.3624 -0.9258
0.3455 -13.7919 -0.4914 -0.1439 0.4875 0.8612
-0.3674 13.8049 0.4385 0.1431 -0.4846 -0.8629
-4.5391 -8.6044 -8.0795 -0.1679 0.9072 0.3856
4.5714 8.5399 8.1437 0.1683 -0.9094 -0.3804
7.0669 0.0431 13.2855 0.1767 -0.9528 0.2469
5.8020 5.5608 10.6151 0.1801 -0.9725 -0.1479
-7.0848 0.0981 -13.3265 -0.1762 0.9503 -0.2565
7.0480 -7.0320 13.6244 0.1313 -0.7067 0.6952
-8.1000 -7.7198 1.0996 0.3021 0.8524 0.4267
-9.6222 -4.9280 -0.6330 0.3262 0.9208 0.2137
-10.8787 5.5875 -5.8167 0.2829 0.7996 -0.5297
8.0401 7.8091 -1.1584 -0.3010 -0.8493 -0.4337
9.5878 5.0060 0.5871 -0.3258 -0.9196 -0.2195
-0.1502 13.7610 -6.3354 -0.1014 -0.2850 -0.9531
10.9097 -5.4327 5.7552 -0.2850 -0.8056 0.5194
-8.6956 0.0620 18.1398 0.9821 0.0771 0.1720
8.7207 -0.1313 -18.1183 -0.9829 -0.0772 -0.1672
9.7889 -9.8432 -9.9580 -0.8220 -0.0650 0.5658
-9.7901 9.8381 9.9660 0.8222 0.0651 -0.5654
-6.8832 13.6894 -0.2432 0.3816 0.0306 -0.9238
7.4823 -7.7380 -15.8979 -0.9180 0.2202 0.3299
0.4628 -4.9646 20.0282 0.6367 -0.4892 0.5961
0.4569 -2.7630 -19.5900 -0.7219 0.6852 -0.0970
8.9257 0.0731 9.6118 -0.0258 -0.9773 0.2103
11.4828 0.0401 1.0245 -0.4278 -0.8965 0.1151
10.8791 -7.4414 4.7731 -0.3344 -0.6997 0.6314
-11.8698 0.2629 1.0955 0.5196 0.8476 -0.1078
11.3904 -0.0007 -11.9972 -0.8769 -0.4761 -0.0656
7.2234 7.5251 -13.6398 -0.7041 -0.3828 -0.5981
11.6634 -8.3647 -5.5813 -0.7334 -0.3977 0.5513
11.2331 -4.1200 -13.1405 -0.9440 -0.2795 0.1753
5.5772 -3.4823 -19.8219 -0.9426 0.3338 -0.0091
-5.1011 1.7756 20.5466 0.9346 -0.3309 0.1306

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28653
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.056
_diffrn_reflns_theta_min         2.091
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  40.00   0.50    8.66    --    4.95-102.00  86.00  108
  2  ω    -25.00  28.00   0.50    8.66    --    4.95 -77.00-150.00  106
  3  ω    -18.00  25.00   0.50    8.66    --    4.95  77.00 150.00   86
  4  ω    -25.00  28.00   0.50    8.66    --    4.95 -77.00 -60.00  106
  5  ω    -18.00  25.00   0.50    8.66    --    4.95  77.00-120.00   86
  6  ω     -7.00  38.00   0.50    8.66    --    4.95 -99.00 120.00   90
  7  ω     -7.00  38.00   0.50    8.66    --    4.95 -99.00 -90.00   90
  8  ω    -25.00  28.00   0.50    8.66    --    4.95 -77.00   0.00  106
  9  ω    -18.00  25.00   0.50    8.66    --    4.95  77.00 -30.00   86
 10  ω    -69.00   3.00   0.50    8.66    --    4.95 -19.00 -60.00  144
 11  ω     -7.00  28.00   0.50    8.66    --   -5.34 -99.00  90.00   70
 12  ω    -81.00   3.00   0.50    8.66    --   -5.34 -19.00-150.00  168
 13  ω     -7.00  28.00   0.50    8.66    --   -5.34 -99.00-180.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0403829000
_diffrn_orient_matrix_UB_12      0.0081866000
_diffrn_orient_matrix_UB_13      0.0347525000
_diffrn_orient_matrix_UB_21      -0.0751276000
_diffrn_orient_matrix_UB_22      -0.0360993000
_diffrn_orient_matrix_UB_23      -0.0316375000
_diffrn_orient_matrix_UB_31      0.0089898000
_diffrn_orient_matrix_UB_32      -0.0627158000
_diffrn_orient_matrix_UB_33      0.0140082000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          
'Disorder found on each THF bound to Ce center, modelled using SADI and RIGU restraints, and a Cp ligand, modelled using SADI, RIGU, DELU, ISOR, SIMU restraints. Toluene found disordered across inversion symmetry element, modelled SIMU, SADI, ISOR, RIGU with half occupancy making total 1 occupancy across the symmetry element. Model not resonable in abscence of these constraints.'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5745
_reflns_number_total             6635
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.598
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6635
_refine_ls_number_restraints     646
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      0.965
_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)+(0.0213P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0746
_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
 C26-C25
 1.51 with sigma of 0.02
 C14B-C10B \\sim C10B-C11B
 with sigma of 0.02
 C15B-C11B \\sim C18B-C14B
 with sigma of 0.02
 C14A-C13A \\sim C14B-C13B \\sim C12A-C11A \\sim C12B-C11B
 with sigma of 0.02
 C12B-C11B \\sim C14B-C13B
 with sigma of 0.02
 C14B-C10B \\sim C14A-C10A \\sim C10B-C11B \\sim C11A-C10A
 with sigma of 0.02
 C12A-C13A \\sim C13B-C12B
 with sigma of 0.02
 C17B-C13B \\sim C16B-C12B
 with sigma of 0.02
 C17A-C13A \\sim C17B-C13B \\sim C18B-C14B \\sim C14A-C18A \\sim C15B-C11B
\\sim C15A-C11A \\sim C16B-
 C12B \\sim C10-C12A
 with sigma of 0.02
 Ce1-C14A \\sim Ce1-C13A \\sim Ce1-C14B \\sim Ce1-C10A \\sim Ce1-C11A \\sim
Ce1-C11B \\sim Ce1-C12B ~
 Ce1-C13B \\sim Ce1-C12A \\sim Ce1-C10B
 with sigma of 0.02
 Ce1-C11A \\sim Ce1-C11B
 with sigma of 0.02
 C10-C12A \\sim C16B-C12B \\sim C15A-C11A \\sim C15B-C11B \\sim C14A-C18A \\sim
C18B-C14B \\sim C17A-
 C13A \\sim C17B-C13B
 with sigma of 0.02
 C11-C20B \\sim C19A-C20A
 with sigma of 0.02
 C22B-C21B \\sim C22A-C21A
 with sigma of 0.02
 C21B-C20B \\sim C21A-C20A
 with sigma of 0.02
 Ce1-O1B \\sim Ce1-O1A
 with sigma of 0.02
 C22B-C20B \\sim C22A-C20A
 with sigma of 0.04
 Ce1-C11 \\sim Ce1-C19A
 with sigma of 0.04
 Ce1-C22B \\sim Ce1-C22A
 with sigma of 0.04
 O1B-C21B \\sim O1A-C21A
 with sigma of 0.04
 O1B-C20B \\sim O1A-C20A
 with sigma of 0.04
 O1B-C11 \\sim O1A-C19A
 with sigma of 0.02
 O1B-C22B \\sim O1A-C22A
 with sigma of 0.02
 C11-C22B \\sim C19A-C22A
 with sigma of 0.04
 C11-C21B \\sim C19A-C21A
 with sigma of 0.04
3. Rigid bond restraints
 C14A, C18A, C13A, C17A, C14B, C18B, C13B, C17B, C12A, C10, C16B, C12B, C11A,
 C11B, C15A, C15B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C18B, C18A, C14A, C14B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C18B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C11B \\sim C11A \\sim C10A \\sim C10B \\sim C14A \\sim C14B \\sim C13A \\sim
C13B \\sim C12B \\sim C12A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C18A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
C26 \\sim C30 \\sim C25 \\sim C31 \\sim C29 \\sim C28 \\sim C27: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O1A \\sim C22A \\sim C22B \\sim C21A \\sim C21B \\sim C20B \\sim C20A \\sim C11
\\sim C19A \\sim O1B: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
Uanis(C15B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C18B) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C17A) \\sim Ueq,
Uanis(C17B) \\sim Ueq, Uanis(C16B) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C15A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C17A) \\sim Ueq, Uanis(C17B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C18B) \\sim Ueq, Uanis(C18A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C18B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Rigid body (RIGU) restrains
 C10B, C10A, C11B, C11A, C12B, C12A, C13B, C13A, C14B, C14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18A, C18B, C17A, C17B, C10, C16B, C15A, C15B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1A, O1B, C22A, C22B, C21A, C21B, C20B, C20A, C11, C19A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C13A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C14A)=Sof(C10)=
 Sof(H10A)=Sof(H10C)=Sof(H10D)=Sof(C12A)=Sof(C18A)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=Sof(C10A)=Sof(H10E)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=
 Sof(C11A)=1-FVAR(1)
 Sof(C11B)=Sof(C10B)=Sof(H10B)=Sof(C15B)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C12B)=Sof(C13B)=Sof(C14B)=Sof(C16B)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C17B)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=FVAR(1)
 Sof(O1A)=Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=
 Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C19A)=Sof(H19A)=Sof(H19B)=1-FVAR(2)
 Sof(O1B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C22B)=Sof(H22A)=Sof(H22B)=Sof(C21B)=
 Sof(H21A)=Sof(H21B)=Sof(C20B)=Sof(H20A)=Sof(H20B)=FVAR(2)
 Fixed Sof: C26(0.5) C27(0.5) H27(0.5) C28(0.5) H28(0.5) C31(0.5) H31(0.5)
 C30(0.5) H30(0.5) C29(0.5) H29(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C22B(H22A,H22B), C21B(H21A,H21B), C20B(H20A,H20B), C22A(H22C,
 H22D), C21A(H21C,H21D), C20A(H20C,H20D), C19A(H19A,H19B)
7.b Aromatic/amide H refined with riding coordinates:
 C10B(H10B), C10A(H10E), C1(H1), C27(H27), C28(H28), C31(H31), C30(H30),
 C29(H29)
7.c Fitted hexagon refined as free rotating group:
 C26(C27,C28,C31,C30,C29)
7.d Idealised Me refined as rotating group:
 C15B(H15A,H15B,H15C), C16B(H16A,H16B,H16C), C18B(H18A,H18B,H18C), C17B(H17A,
 H17B,H17C), C17A(H17D,H17E,H17F), C10(H10A,H10C,H10D), C18A(H18D,H18E,H18F),
 C15A(H15D,H15E,H15F), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C),
 C8(H8A,H8B,H8C), 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 0.39602(2) 0.58286(2) 0.30607(2) 0.03345(6) Uani 1 1 d D . . . .
F4 F 0.46979(19) 0.29666(15) 0.51964(10) 0.0382(3) Uani 1 1 d . . . . .
F3 F 0.3315(2) 0.42688(15) 0.57069(10) 0.0399(4) Uani 1 1 d . . . . .
F1 F 0.34127(19) 0.41584(15) 0.41908(10) 0.0396(3) Uani 1 1 d . . . . .
F2 F 0.1937(2) 0.23078(15) 0.46702(12) 0.0471(4) Uani 1 1 d . . . . .
C11B C 0.4601(13) 0.3487(8) 0.2372(8) 0.035(2) Uani 0.653(18) 1 d D U P A 1
C10B C 0.5484(12) 0.4575(11) 0.1997(7) 0.040(2) Uani 0.653(18) 1 d D U P A 1
H10B H 0.662748 0.494147 0.216248 0.047 Uiso 0.653(18) 1 calc R U P A 1
C15B C 0.5284(17) 0.2639(11) 0.3038(9) 0.037(2) Uani 0.653(18) 1 d D U P A 1
H15A H 0.636611 0.317693 0.340719 0.055 Uiso 0.653(18) 1 calc R U P A 1
H15B H 0.535220 0.180941 0.269222 0.055 Uiso 0.653(18) 1 calc R U P A 1
H15C H 0.457774 0.238007 0.344751 0.055 Uiso 0.653(18) 1 calc R U P A 1
C12B C 0.2954(10) 0.3237(7) 0.1918(5) 0.0380(15) Uani 0.653(18) 1 d D U P A 1
B1 B 0.3296(4) 0.3389(3) 0.4932(2) 0.0359(6) Uani 1 1 d . . . . .
C13B C 0.2845(11) 0.4168(9) 0.1274(4) 0.0457(17) Uani 0.653(18) 1 d D U P A 1
C14B C 0.4397(14) 0.5025(9) 0.1342(5) 0.0453(18) Uani 0.653(18) 1 d D U P A 1
C16B C 0.1587(10) 0.2057(10) 0.2012(7) 0.060(2) Uani 0.653(18) 1 d D U P A 1
H16A H 0.170681 0.197022 0.266716 0.090 Uiso 0.653(18) 1 calc R U P A 1
H16B H 0.161445 0.120487 0.167444 0.090 Uiso 0.653(18) 1 calc R U P A 1
H16C H 0.055205 0.223271 0.175656 0.090 Uiso 0.653(18) 1 calc R U P A 1
C18B C 0.4854(18) 0.6190(9) 0.0800(6) 0.072(3) Uani 0.653(18) 1 d D U P A 1
H18A H 0.461226 0.699853 0.106105 0.107 Uiso 0.653(18) 1 calc R U P A 1
H18B H 0.423307 0.590733 0.015193 0.107 Uiso 0.653(18) 1 calc R U P A 1
H18C H 0.601216 0.641528 0.083776 0.107 Uiso 0.653(18) 1 calc R U P A 1
C17B C 0.1360(13) 0.4081(13) 0.0506(5) 0.076(3) Uani 0.653(18) 1 d D U P A 1
H17A H 0.038439 0.370210 0.070978 0.114 Uiso 0.653(18) 1 calc R U P A 1
H17B H 0.134451 0.348318 -0.004354 0.114 Uiso 0.653(18) 1 calc R U P A 1
H17C H 0.139290 0.500068 0.035437 0.114 Uiso 0.653(18) 1 calc R U P A 1
C13A C 0.338(2) 0.4642(19) 0.1197(7) 0.047(3) Uani 0.347(18) 1 d D U P A 2
C17A C 0.212(3) 0.484(2) 0.0389(9) 0.081(5) Uani 0.347(18) 1 d D U P A 2
H17D H 0.104406 0.426629 0.039325 0.121 Uiso 0.347(18) 1 calc R U P A 2
H17E H 0.236035 0.456917 -0.019121 0.121 Uiso 0.347(18) 1 calc R U P A 2
H17F H 0.213529 0.580481 0.044288 0.121 Uiso 0.347(18) 1 calc R U P A 2
C14A C 0.503(2) 0.5364(16) 0.1472(8) 0.041(3) Uani 0.347(18) 1 d D U P A 2
C10 C 0.1585(18) 0.2417(17) 0.1650(17) 0.067(5) Uani 0.347(18) 1 d D U P A 2
H10A H 0.162923 0.212273 0.225720 0.100 Uiso 0.347(18) 1 calc R U P A 2
H10C H 0.146984 0.163209 0.119203 0.100 Uiso 0.347(18) 1 calc R U P A 2
H10D H 0.065747 0.277634 0.146943 0.100 Uiso 0.347(18) 1 calc R U P A 2
C12A C 0.3121(18) 0.3524(15) 0.1700(10) 0.042(3) Uani 0.347(18) 1 d D U P A 2
C18A C 0.580(3) 0.6567(19) 0.1027(13) 0.072(5) Uani 0.347(18) 1 d D U P A 2
H18D H 0.545405 0.736421 0.119809 0.108 Uiso 0.347(18) 1 calc R U P A 2
H18E H 0.546836 0.630998 0.035279 0.108 Uiso 0.347(18) 1 calc R U P A 2
H18F H 0.698328 0.679809 0.124333 0.108 Uiso 0.347(18) 1 calc R U P A 2
C10A C 0.584(2) 0.472(2) 0.2145(11) 0.033(3) Uani 0.347(18) 1 d D U P A 2
H10E H 0.695491 0.500136 0.245379 0.039 Uiso 0.347(18) 1 calc R U P A 2
C15A C 0.499(3) 0.249(2) 0.2852(16) 0.038(4) Uani 0.347(18) 1 d D U P A 2
H15D H 0.604363 0.287112 0.330443 0.057 Uiso 0.347(18) 1 calc R U P A 2
H15E H 0.500366 0.168747 0.245445 0.057 Uiso 0.347(18) 1 calc R U P A 2
H15F H 0.414543 0.222214 0.317753 0.057 Uiso 0.347(18) 1 calc R U P A 2
C11A C 0.465(2) 0.3567(16) 0.2268(15) 0.034(3) Uani 0.347(18) 1 d D U P A 2
C1 C 0.0987(4) 0.6072(3) 0.2199(2) 0.0440(7) Uani 1 1 d . . . . .
H1 H 0.055742 0.556410 0.159277 0.053 Uiso 1 1 calc R U . . .
C5 C 0.1959(4) 0.7449(3) 0.24194(19) 0.0410(6) Uani 1 1 d . . . . .
C4 C 0.2320(3) 0.7806(3) 0.33935(18) 0.0368(6) Uani 1 1 d . . . . .
C3 C 0.1586(4) 0.6646(3) 0.37573(19) 0.0396(6) Uani 1 1 d . . . . .
C2 C 0.0751(3) 0.5567(3) 0.3011(2) 0.0417(6) Uani 1 1 d . . . . .
C7 C 0.1542(4) 0.6617(3) 0.4743(2) 0.0505(7) Uani 1 1 d . . . . .
H7A H 0.151418 0.569838 0.489572 0.076 Uiso 1 1 calc R U . . .
H7B H 0.057434 0.684023 0.483261 0.076 Uiso 1 1 calc R U . . .
H7C H 0.250856 0.729214 0.514616 0.076 Uiso 1 1 calc R U . . .
C6 C -0.0309(4) 0.4178(3) 0.3092(3) 0.0599(9) Uani 1 1 d . . . . .
H6A H -0.091409 0.368150 0.247288 0.090 Uiso 1 1 calc R U . . .
H6B H -0.106696 0.430397 0.344976 0.090 Uiso 1 1 calc R U . . .
H6C H 0.037009 0.364951 0.340508 0.090 Uiso 1 1 calc R U . . .
C9 C 0.2349(5) 0.8384(3) 0.1721(2) 0.0580(9) Uani 1 1 d . . . . .
H9A H 0.274677 0.934102 0.202601 0.087 Uiso 1 1 calc R U . . .
H9B H 0.137119 0.826040 0.122255 0.087 Uiso 1 1 calc R U . . .
H9C H 0.318216 0.815407 0.146316 0.087 Uiso 1 1 calc R U . . .
C8 C 0.3152(4) 0.9197(3) 0.3967(2) 0.0504(8) Uani 1 1 d . . . . .
H8A H 0.410155 0.915266 0.443351 0.076 Uiso 1 1 calc R U . . .
H8B H 0.240337 0.948274 0.427419 0.076 Uiso 1 1 calc R U . . .
H8C H 0.349208 0.986334 0.356671 0.076 Uiso 1 1 calc R U . . .
C26 C 0.6199(7) 0.9736(10) 0.0098(6) 0.051(2) Uani 0.5 1 d DG U P B -1
C27 C 0.5951(7) 1.0869(10) 0.0555(6) 0.055(3) Uani 0.5 1 d G U P B -1
H27 H 0.683017 1.152212 0.099103 0.066 Uiso 0.5 1 calc R U P B -1
C28 C 0.4417(9) 1.1047(11) 0.0374(6) 0.061(3) Uani 0.5 1 d G U P B -1
H28 H 0.424746 1.182166 0.068700 0.073 Uiso 0.5 1 calc R U P B -1
C31 C 0.3130(7) 1.0091(13) -0.0263(7) 0.062(3) Uani 0.5 1 d G U P B -1
H31 H 0.208179 1.021309 -0.038684 0.074 Uiso 0.5 1 calc R U P B -1
C30 C 0.3378(8) 0.8958(12) -0.0721(7) 0.067(3) Uani 0.5 1 d G U P B -1
H30 H 0.249882 0.830500 -0.115667 0.080 Uiso 0.5 1 calc R U P B -1
C29 C 0.4912(9) 0.8780(10) -0.0540(6) 0.052(2) Uani 0.5 1 d G U P B -1
H29 H 0.508152 0.800544 -0.085266 0.062 Uiso 0.5 1 calc R U P B -1
C25 C 0.7871(10) 0.9564(9) 0.0298(6) 0.072(2) Uani 0.5 1 d D U P B -1
H25A H 0.860896 1.034575 0.013428 0.108 Uiso 0.5 1 calc R U P B -1
H25B H 0.784322 0.871288 -0.006713 0.108 Uiso 0.5 1 calc R U P B -1
H25C H 0.824809 0.952043 0.095756 0.108 Uiso 0.5 1 calc R U P B -1
O1B O 0.6424(15) 0.7864(9) 0.3073(17) 0.041(4) Uani 0.447(15) 1 d D U P A 1
C11 C 0.7948(15) 0.7852(11) 0.2849(12) 0.059(3) Uani 0.447(15) 1 d D U P A 1
H11A H 0.771716 0.728254 0.223974 0.071 Uiso 0.447(15) 1 calc R U P A 1
H11B H 0.858882 0.745178 0.332054 0.071 Uiso 0.447(15) 1 calc R U P A 1
C22B C 0.6622(13) 0.9270(10) 0.3445(7) 0.042(2) Uani 0.447(15) 1 d D U P A 1
H22A H 0.581005 0.962564 0.305239 0.051 Uiso 0.447(15) 1 calc R U P A 1
H22B H 0.646669 0.931793 0.407700 0.051 Uiso 0.447(15) 1 calc R U P A 1
C21B C 0.8227(19) 1.0079(15) 0.3468(13) 0.094(5) Uani 0.447(15) 1 d D U P A 1
H21A H 0.893446 1.026292 0.410477 0.113 Uiso 0.447(15) 1 calc R U P A 1
H21B H 0.819841 1.096886 0.326025 0.113 Uiso 0.447(15) 1 calc R U P A 1
C20B C 0.8869(11) 0.9272(8) 0.2826(8) 0.050(2) Uani 0.447(15) 1 d D U P A 1
H20A H 0.863693 0.950959 0.219371 0.060 Uiso 0.447(15) 1 calc R U P A 1
H20B H 1.004746 0.942445 0.306242 0.060 Uiso 0.447(15) 1 calc R U P A 1
O1A O 0.6411(13) 0.7888(9) 0.3043(14) 0.045(3) Uani 0.553(15) 1 d D U P A 2
C22A C 0.6408(13) 0.9298(10) 0.3113(13) 0.097(4) Uani 0.553(15) 1 d D U P A 2
H22C H 0.614303 0.957167 0.369187 0.116 Uiso 0.553(15) 1 calc R U P A 2
H22D H 0.557823 0.941482 0.258569 0.116 Uiso 0.553(15) 1 calc R U P A 2
C21A C 0.7982(11) 1.0150(9) 0.3107(7) 0.054(2) Uani 0.553(15) 1 d D U P A 2
H21C H 0.832229 1.099462 0.356660 0.065 Uiso 0.553(15) 1 calc R U P A 2
H21D H 0.798541 1.040979 0.248804 0.065 Uiso 0.553(15) 1 calc R U P A 2
C20A C 0.9099(8) 0.9232(7) 0.3367(9) 0.062(3) Uani 0.553(15) 1 d D U P A 2
H20C H 0.991974 0.937193 0.300849 0.075 Uiso 0.553(15) 1 calc R U P A 2
H20D H 0.966455 0.946090 0.403379 0.075 Uiso 0.553(15) 1 calc R U P A 2
C19A C 0.8099(11) 0.7849(10) 0.3155(8) 0.055(2) Uani 0.553(15) 1 d D U P A 2
H19A H 0.840831 0.733274 0.366052 0.066 Uiso 0.553(15) 1 calc R U P A 2
H19B H 0.821402 0.739387 0.257667 0.066 Uiso 0.553(15) 1 calc R U 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 F4 2.6571(15) 2_666 ?
Ce1 F3 2.7204(15) 2_666 ?
Ce1 F1 2.5425(14) . ?
Ce1 C11B 2.774(8) . ?
Ce1 C10B 2.755(7) . ?
Ce1 C12B 2.837(6) . ?
Ce1 C13B 2.865(6) . ?
Ce1 C14B 2.788(6) . ?
Ce1 C13A 2.833(10) . ?
Ce1 C14A 2.815(11) . ?
Ce1 C12A 2.802(11) . ?
Ce1 C10A 2.782(12) . ?
Ce1 C11A 2.784(13) . ?
Ce1 C1 2.747(3) . ?
Ce1 C5 2.804(2) . ?
Ce1 C4 2.858(3) . ?
Ce1 C3 2.834(3) . ?
Ce1 C2 2.775(3) . ?
Ce1 O1B 2.587(9) . ?
Ce1 O1A 2.606(7) . ?
F4 B1 1.407(3) . ?
F3 B1 1.405(3) . ?
F1 B1 1.424(3) . ?
F2 B1 1.356(3) . ?
C11B C10B 1.419(8) . ?
C11B C15B 1.505(8) . ?
C11B C12B 1.409(8) . ?
C10B H10B 0.9500 . ?
C10B C14B 1.410(8) . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
C12B C13B 1.419(7) . ?
C12B C16B 1.511(8) . ?
C13B C14B 1.401(8) . ?
C13B C17B 1.518(7) . ?
C14B C18B 1.518(8) . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C13A C17A 1.516(11) . ?
C13A C14A 1.406(12) . ?
C13A C12A 1.420(13) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C14A C18A 1.528(12) . ?
C14A C10A 1.414(12) . ?
C10 H10A 0.9800 . ?
C10 H10C 0.9800 . ?
C10 H10D 0.9800 . ?
C10 C12A 1.508(12) . ?
C12A C11A 1.416(13) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C10A H10E 0.9500 . ?
C10A C11A 1.414(13) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C15A C11A 1.511(13) . ?
C1 H1 0.9500 . ?
C1 C5 1.409(4) . ?
C1 C2 1.402(4) . ?
C5 C4 1.420(4) . ?
C5 C9 1.515(4) . ?
C4 C3 1.412(4) . ?
C4 C8 1.503(4) . ?
C3 C2 1.417(4) . ?
C3 C7 1.494(4) . ?
C2 C6 1.514(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C26 C27 1.3900 . ?
C26 C29 1.3900 . ?
C26 C25 1.506(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O1B C11 1.472(11) . ?
O1B C22B 1.446(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C20B 1.474(11) . ?
C22B H22A 0.9900 . ?
C22B H22B 0.9900 . ?
C22B C21B 1.439(12) . ?
C21B H21A 0.9900 . ?
C21B H21B 0.9900 . ?
C21B C20B 1.517(13) . ?
C20B H20A 0.9900 . ?
C20B H20B 0.9900 . ?
O1A C22A 1.436(10) . ?
O1A C19A 1.482(11) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C21A 1.441(10) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C20A 1.546(9) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C19A 1.422(10) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F4 Ce1 F3 49.06(5) 2_666 2_666 ?
F4 Ce1 C11B 121.4(2) 2_666 . ?
F4 Ce1 C10B 124.3(2) 2_666 . ?
F4 Ce1 C12B 142.01(16) 2_666 . ?
F4 Ce1 C13B 169.21(15) 2_666 . ?
F4 Ce1 C14B 147.8(2) 2_666 . ?
F4 Ce1 C13A 165.1(4) 2_666 . ?
F4 Ce1 C14A 136.7(4) 2_666 . ?
F4 Ce1 C12A 149.8(4) 2_666 . ?
F4 Ce1 C10A 117.7(4) 2_666 . ?
F4 Ce1 C11A 123.9(4) 2_666 . ?
F4 Ce1 C1 118.13(7) 2_666 . ?
F4 Ce1 C5 101.49(7) 2_666 . ?
F4 Ce1 C4 73.60(6) 2_666 . ?
F4 Ce1 C3 71.65(7) 2_666 . ?
F4 Ce1 C2 98.71(7) 2_666 . ?
F3 Ce1 C11B 75.2(2) 2_666 . ?
F3 Ce1 C10B 76.2(2) 2_666 . ?
F3 Ce1 C12B 102.65(16) 2_666 . ?
F3 Ce1 C13B 120.87(15) 2_666 . ?
F3 Ce1 C14B 104.2(2) 2_666 . ?
F3 Ce1 C13A 118.1(3) 2_666 . ?
F3 Ce1 C14A 95.8(3) 2_666 . ?
F3 Ce1 C12A 105.8(3) 2_666 . ?
F3 Ce1 C10A 70.1(4) 2_666 . ?
F3 Ce1 C11A 76.7(4) 2_666 . ?
F3 Ce1 C1 166.05(8) 2_666 . ?
F3 Ce1 C5 146.07(7) 2_666 . ?
F3 Ce1 C4 121.74(6) 2_666 . ?
F3 Ce1 C3 118.14(7) 2_666 . ?
F3 Ce1 C2 138.13(7) 2_666 . ?
F1 Ce1 F4 68.34(5) . 2_666 ?
F1 Ce1 F3 66.49(5) . 2_666 ?
F1 Ce1 C11B 74.8(2) . . ?
F1 Ce1 C10B 102.3(2) . . ?
F1 Ce1 C12B 77.33(17) . . ?
F1 Ce1 C13B 105.2(2) . . ?
F1 Ce1 C14B 122.44(16) . . ?
F1 Ce1 C13A 116.1(4) . . ?
F1 Ce1 C14A 126.5(3) . . ?
F1 Ce1 C12A 87.0(4) . . ?
F1 Ce1 C10A 101.8(4) . . ?
F1 Ce1 C11A 78.7(5) . . ?
F1 Ce1 C1 105.22(8) . . ?
F1 Ce1 C5 123.89(7) . . ?
F1 Ce1 C4 104.97(7) . . ?
F1 Ce1 C3 77.91(7) . . ?
F1 Ce1 C2 77.48(7) . . ?
F1 Ce1 O1B 132.9(5) . . ?
F1 Ce1 O1A 134.0(5) . . ?
C11B Ce1 C12B 29.06(17) . . ?
C11B Ce1 C13B 47.8(2) . . ?
C11B Ce1 C14B 49.0(3) . . ?
C11B Ce1 C5 137.0(2) . . ?
C11B Ce1 C4 161.9(2) . . ?
C11B Ce1 C3 140.8(2) . . ?
C11B Ce1 C2 115.9(2) . . ?
C10B Ce1 C11B 29.75(19) . . ?
C10B Ce1 C12B 47.9(2) . . ?
C10B Ce1 C13B 47.3(2) . . ?
C10B Ce1 C14B 29.46(18) . . ?
C10B Ce1 C5 124.8(2) . . ?
C10B Ce1 C4 151.7(2) . . ?
C10B Ce1 C3 163.3(2) . . ?
C10B Ce1 C2 134.2(2) . . ?
C12B Ce1 C13B 28.80(15) . . ?
C12B Ce1 C4 132.88(17) . . ?
C14B Ce1 C12B 48.18(18) . . ?
C14B Ce1 C13B 28.66(17) . . ?
C14B Ce1 C5 95.76(18) . . ?
C14B Ce1 C4 124.15(17) . . ?
C14B Ce1 C3 137.7(2) . . ?
C13A Ce1 C4 116.7(3) . . ?
C13A Ce1 C3 122.7(3) . . ?
C14A Ce1 C13A 28.8(3) . . ?
C14A Ce1 C4 125.8(3) . . ?
C14A Ce1 C3 145.2(3) . . ?
C12A Ce1 C13A 29.2(3) . . ?
C12A Ce1 C14A 48.0(3) . . ?
C12A Ce1 C5 106.9(3) . . ?
C12A Ce1 C4 131.9(3) . . ?
C12A Ce1 C3 121.4(3) . . ?
C10A Ce1 C13A 48.3(4) . . ?
C10A Ce1 C14A 29.3(3) . . ?
C10A Ce1 C12A 48.8(4) . . ?
C10A Ce1 C11A 29.4(3) . . ?
C10A Ce1 C5 128.5(3) . . ?
C10A Ce1 C4 153.2(4) . . ?
C10A Ce1 C3 170.0(4) . . ?
C11A Ce1 C13A 47.9(5) . . ?
C11A Ce1 C14A 47.8(5) . . ?
C11A Ce1 C12A 29.4(3) . . ?
C11A Ce1 C5 134.6(4) . . ?
C11A Ce1 C4 161.3(4) . . ?
C11A Ce1 C3 143.3(4) . . ?
C1 Ce1 C11B 114.4(2) . . ?
C1 Ce1 C10B 117.3(2) . . ?
C1 Ce1 C12B 85.68(17) . . ?
C1 Ce1 C13B 71.39(17) . . ?
C1 Ce1 C14B 89.7(2) . . ?
C1 Ce1 C13A 75.3(3) . . ?
C1 Ce1 C14A 98.1(3) . . ?
C1 Ce1 C12A 84.2(3) . . ?
C1 Ce1 C10A 123.6(4) . . ?
C1 Ce1 C11A 113.6(4) . . ?
C1 Ce1 C5 29.39(9) . . ?
C1 Ce1 C4 47.75(8) . . ?
C1 Ce1 C3 47.97(8) . . ?
C1 Ce1 C2 29.42(9) . . ?
C5 Ce1 C12B 111.09(17) . . ?
C5 Ce1 C13B 89.28(16) . . ?
C5 Ce1 C13A 87.7(3) . . ?
C5 Ce1 C14A 99.3(3) . . ?
C5 Ce1 C4 29.02(8) . . ?
C5 Ce1 C3 48.05(8) . . ?
C4 Ce1 C13B 116.96(15) . . ?
C3 Ce1 C12B 117.11(19) . . ?
C3 Ce1 C13B 116.25(19) . . ?
C3 Ce1 C4 28.72(8) . . ?
C2 Ce1 C12B 88.97(18) . . ?
C2 Ce1 C13B 87.9(2) . . ?
C2 Ce1 C14B 113.0(2) . . ?
C2 Ce1 C13A 96.1(3) . . ?
C2 Ce1 C14A 123.3(3) . . ?
C2 Ce1 C12A 92.4(3) . . ?
C2 Ce1 C10A 140.8(4) . . ?
C2 Ce1 C11A 117.3(4) . . ?
C2 Ce1 C5 48.63(8) . . ?
C2 Ce1 C4 47.93(8) . . ?
C2 Ce1 C3 29.24(8) . . ?
O1B Ce1 F4 72.4(5) . 2_666 ?
O1B Ce1 F3 68.4(5) . 2_666 ?
O1B Ce1 C11B 106.0(3) . . ?
O1B Ce1 C10B 79.2(4) . . ?
O1B Ce1 C12B 126.0(4) . . ?
O1B Ce1 C13B 108.9(5) . . ?
O1B Ce1 C14B 81.2(5) . . ?
O1B Ce1 C1 115.8(4) . . ?
O1B Ce1 C5 88.3(4) . . ?
O1B Ce1 C4 87.5(2) . . ?
O1B Ce1 C3 113.1(2) . . ?
O1B Ce1 C2 134.3(3) . . ?
O1A Ce1 F3 69.4(4) . 2_666 ?
O1A Ce1 C13A 95.7(6) . . ?
O1A Ce1 C14A 70.1(5) . . ?
O1A Ce1 C12A 117.7(5) . . ?
O1A Ce1 C10A 74.5(5) . . ?
O1A Ce1 C11A 103.6(5) . . ?
O1A Ce1 C1 114.9(4) . . ?
O1A Ce1 C5 87.5(3) . . ?
O1A Ce1 C4 87.1(2) . . ?
O1A Ce1 C3 113.0(3) . . ?
O1A Ce1 C2 133.7(3) . . ?
B1 F4 Ce1 104.31(15) . 2_666 ?
B1 F3 Ce1 101.43(14) . 2_666 ?
B1 F1 Ce1 170.87(16) . . ?
C10B C11B Ce1 74.4(4) . . ?
C10B C11B C15B 127.0(10) . . ?
C15B C11B Ce1 119.1(7) . . ?
C12B C11B Ce1 78.0(4) . . ?
C12B C11B C10B 106.9(7) . . ?
C12B C11B C15B 125.7(9) . . ?
Ce1 C10B H10B 114.3 . . ?
C11B C10B Ce1 75.9(4) . . ?
C11B C10B H10B 125.3 . . ?
C14B C10B Ce1 76.6(4) . . ?
C14B C10B C11B 109.4(7) . . ?
C14B C10B H10B 125.3 . . ?
C11B C15B H15A 109.5 . . ?
C11B C15B H15B 109.5 . . ?
C11B C15B H15C 109.5 . . ?
H15A C15B H15B 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C11B C12B Ce1 73.0(4) . . ?
C11B C12B C13B 107.8(6) . . ?
C11B C12B C16B 125.4(6) . . ?
C13B C12B Ce1 76.7(3) . . ?
C13B C12B C16B 126.3(6) . . ?
C16B C12B Ce1 122.6(6) . . ?
F4 B1 F1 109.1(2) . . ?
F3 B1 F4 105.2(2) . . ?
F3 B1 F1 108.5(2) . . ?
F2 B1 F4 111.9(2) . . ?
F2 B1 F3 112.2(3) . . ?
F2 B1 F1 109.7(2) . . ?
C12B C13B Ce1 74.5(4) . . ?
C12B C13B C17B 125.7(6) . . ?
C14B C13B Ce1 72.6(4) . . ?
C14B C13B C12B 109.1(5) . . ?
C14B C13B C17B 124.2(6) . . ?
C17B C13B Ce1 128.2(5) . . ?
C10B C14B Ce1 74.0(4) . . ?
C10B C14B C18B 125.8(7) . . ?
C13B C14B Ce1 78.7(4) . . ?
C13B C14B C10B 106.7(6) . . ?
C13B C14B C18B 127.4(7) . . ?
C18B C14B Ce1 114.7(5) . . ?
C12B C16B H16A 109.5 . . ?
C12B C16B H16B 109.5 . . ?
C12B C16B H16C 109.5 . . ?
H16A C16B H16B 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C14B C18B H18A 109.5 . . ?
C14B C18B H18B 109.5 . . ?
C14B C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C13B C17B H17A 109.5 . . ?
C13B C17B H17B 109.5 . . ?
C13B C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C17A C13A Ce1 125.2(9) . . ?
C14A C13A Ce1 74.9(6) . . ?
C14A C13A C17A 126.7(12) . . ?
C14A C13A C12A 108.0(9) . . ?
C12A C13A Ce1 74.2(6) . . ?
C12A C13A C17A 124.4(12) . . ?
C13A C17A H17D 109.5 . . ?
C13A C17A H17E 109.5 . . ?
C13A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C13A C14A Ce1 76.3(6) . . ?
C13A C14A C18A 123.6(12) . . ?
C13A C14A C10A 109.1(11) . . ?
C18A C14A Ce1 120.6(10) . . ?
C10A C14A Ce1 74.1(7) . . ?
C10A C14A C18A 127.0(13) . . ?
H10A C10 H10C 109.5 . . ?
H10A C10 H10D 109.5 . . ?
H10C C10 H10D 109.5 . . ?
C12A C10 H10A 109.5 . . ?
C12A C10 H10C 109.5 . . ?
C12A C10 H10D 109.5 . . ?
C13A C12A Ce1 76.6(6) . . ?
C13A C12A C10 129.6(12) . . ?
C10 C12A Ce1 116.8(10) . . ?
C11A C12A Ce1 74.6(7) . . ?
C11A C12A C13A 107.0(12) . . ?
C11A C12A C10 123.4(13) . . ?
C14A C18A H18D 109.5 . . ?
C14A C18A H18E 109.5 . . ?
C14A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
Ce1 C10A H10E 113.9 . . ?
C14A C10A Ce1 76.6(7) . . ?
C14A C10A H10E 126.7 . . ?
C14A C10A C11A 106.7(14) . . ?
C11A C10A Ce1 75.4(7) . . ?
C11A C10A H10E 126.7 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C11A C15A H15D 109.5 . . ?
C11A C15A H15E 109.5 . . ?
C11A C15A H15F 109.5 . . ?
C12A C11A Ce1 76.0(7) . . ?
C12A C11A C15A 125.6(17) . . ?
C10A C11A Ce1 75.2(7) . . ?
C10A C11A C12A 109.2(14) . . ?
C10A C11A C15A 125.0(17) . . ?
C15A C11A Ce1 119.2(15) . . ?
Ce1 C1 H1 113.0 . . ?
C5 C1 Ce1 77.54(16) . . ?
C5 C1 H1 125.2 . . ?
C2 C1 Ce1 76.39(16) . . ?
C2 C1 H1 125.2 . . ?
C2 C1 C5 109.6(3) . . ?
C1 C5 Ce1 73.07(15) . . ?
C1 C5 C4 106.8(2) . . ?
C1 C5 C9 125.1(3) . . ?
C4 C5 Ce1 77.61(14) . . ?
C4 C5 C9 127.8(3) . . ?
C9 C5 Ce1 120.3(2) . . ?
C5 C4 Ce1 73.37(15) . . ?
C5 C4 C8 128.1(3) . . ?
C3 C4 Ce1 74.70(15) . . ?
C3 C4 C5 108.3(2) . . ?
C3 C4 C8 123.2(3) . . ?
C8 C4 Ce1 123.60(19) . . ?
C4 C3 Ce1 76.58(16) . . ?
C4 C3 C2 108.0(2) . . ?
C4 C3 C7 125.6(3) . . ?
C2 C3 Ce1 73.06(16) . . ?
C2 C3 C7 126.0(3) . . ?
C7 C3 Ce1 121.73(18) . . ?
C1 C2 Ce1 74.19(17) . . ?
C1 C2 C3 107.3(3) . . ?
C1 C2 C6 127.5(3) . . ?
C3 C2 Ce1 77.70(17) . . ?
C3 C2 C6 125.1(3) . . ?
C6 C2 Ce1 118.08(19) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C27 C26 C29 120.0 . . ?
C27 C26 C25 119.3(5) . . ?
C29 C26 C25 120.7(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C31 120.0 . . ?
C31 C28 H28 120.0 . . ?
C28 C31 H31 120.0 . . ?
C30 C31 C28 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C26 C29 H29 120.0 . . ?
C30 C29 C26 120.0 . . ?
C30 C29 H29 120.0 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 O1B Ce1 129.4(7) . . ?
C22B O1B Ce1 123.7(7) . . ?
C22B O1B C11 106.3(8) . . ?
O1B C11 H11A 109.9 . . ?
O1B C11 H11B 109.9 . . ?
O1B C11 C20B 108.9(8) . . ?
H11A C11 H11B 108.3 . . ?
C20B C11 H11A 109.9 . . ?
C20B C11 H11B 109.9 . . ?
O1B C22B H22A 110.0 . . ?
O1B C22B H22B 110.0 . . ?
H22A C22B H22B 108.4 . . ?
C21B C22B O1B 108.3(8) . . ?
C21B C22B H22A 110.0 . . ?
C21B C22B H22B 110.0 . . ?
C22B C21B H21A 110.2 . . ?
C22B C21B H21B 110.2 . . ?
C22B C21B C20B 107.7(9) . . ?
H21A C21B H21B 108.5 . . ?
C20B C21B H21A 110.2 . . ?
C20B C21B H21B 110.2 . . ?
C11 C20B C21B 101.3(8) . . ?
C11 C20B H20A 111.5 . . ?
C11 C20B H20B 111.5 . . ?
C21B C20B H20A 111.5 . . ?
C21B C20B H20B 111.5 . . ?
H20A C20B H20B 109.3 . . ?
C22A O1A Ce1 124.7(7) . . ?
C22A O1A C19A 108.3(7) . . ?
C19A O1A Ce1 125.9(7) . . ?
O1A C22A H22C 109.8 . . ?
O1A C22A H22D 109.8 . . ?
O1A C22A C21A 109.2(8) . . ?
H22C C22A H22D 108.3 . . ?
C21A C22A H22C 109.8 . . ?
C21A C22A H22D 109.8 . . ?
C22A C21A H21C 111.0 . . ?
C22A C21A H21D 111.0 . . ?
C22A C21A C20A 103.8(7) . . ?
H21C C21A H21D 109.0 . . ?
C20A C21A H21C 111.0 . . ?
C20A C21A H21D 111.0 . . ?
C21A C20A H20C 110.3 . . ?
C21A C20A H20D 110.3 . . ?
H20C C20A H20D 108.6 . . ?
C19A C20A C21A 107.0(6) . . ?
C19A C20A H20C 110.3 . . ?
C19A C20A H20D 110.3 . . ?
O1A C19A H19A 110.3 . . ?
O1A C19A H19B 110.3 . . ?
C20A C19A O1A 107.1(7) . . ?
C20A C19A H19A 110.3 . . ?
C20A C19A H19B 110.3 . . ?
H19A C19A H19B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 F4 B1 F3 1.6(2) 2_666 . . . ?
Ce1 F4 B1 F1 117.87(18) 2_666 . . . ?
Ce1 F4 B1 F2 -120.5(2) 2_666 . . . ?
Ce1 F3 B1 F4 -1.6(2) 2_666 . . . ?
Ce1 F3 B1 F1 -118.24(18) 2_666 . . . ?
Ce1 F3 B1 F2 120.35(18) 2_666 . . . ?
Ce1 C11B C10B C14B -70.0(6) . . . . ?
Ce1 C11B C12B C13B 69.4(5) . . . . ?
Ce1 C11B C12B C16B -118.3(8) . . . . ?
Ce1 C10B C14B C13B -72.6(5) . . . . ?
Ce1 C10B C14B C18B 109.2(7) . . . . ?
Ce1 C12B C13B C14B 64.9(5) . . . . ?
Ce1 C12B C13B C17B -126.2(7) . . . . ?
Ce1 C13B C14B C10B 69.2(5) . . . . ?
Ce1 C13B C14B C18B -112.6(8) . . . . ?
Ce1 C13A C14A C18A -117.9(14) . . . . ?
Ce1 C13A C14A C10A 67.5(9) . . . . ?
Ce1 C13A C12A C10 113.9(15) . . . . ?
Ce1 C13A C12A C11A -69.0(9) . . . . ?
Ce1 C14A C10A C11A 70.0(10) . . . . ?
Ce1 C12A C11A C10A -68.6(11) . . . . ?
Ce1 C12A C11A C15A 116(2) . . . . ?
Ce1 C10A C11A C12A 69.1(10) . . . . ?
Ce1 C10A C11A C15A -115.6(19) . . . . ?
Ce1 C1 C5 C4 -70.97(19) . . . . ?
Ce1 C1 C5 C9 115.5(3) . . . . ?
Ce1 C1 C2 C3 71.3(2) . . . . ?
Ce1 C1 C2 C6 -113.5(3) . . . . ?
Ce1 C5 C4 C3 -67.11(19) . . . . ?
Ce1 C5 C4 C8 120.0(3) . . . . ?
Ce1 C4 C3 C2 -66.87(19) . . . . ?
Ce1 C4 C3 C7 119.6(3) . . . . ?
Ce1 C3 C2 C1 -68.9(2) . . . . ?
Ce1 C3 C2 C6 115.8(3) . . . . ?
Ce1 O1B C11 C20B 171.8(13) . . . . ?
Ce1 O1B C22B C21B 171.2(13) . . . . ?
Ce1 O1A C22A C21A 178.3(10) . . . . ?
Ce1 O1A C19A C20A -163.6(10) . . . . ?
C11B C10B C14B Ce1 69.5(6) . . . . ?
C11B C10B C14B C13B -3.1(9) . . . . ?
C11B C10B C14B C18B 178.7(8) . . . . ?
C11B C12B C13B Ce1 -66.9(5) . . . . ?
C11B C12B C13B C14B -2.0(8) . . . . ?
C11B C12B C13B C17B 166.9(7) . . . . ?
C10B C11B C12B Ce1 -69.4(6) . . . . ?
C10B C11B C12B C13B 0.0(9) . . . . ?
C10B C11B C12B C16B 172.3(8) . . . . ?
C15B C11B C10B Ce1 -114.9(10) . . . . ?
C15B C11B C10B C14B 175.1(9) . . . . ?
C15B C11B C12B Ce1 117.3(11) . . . . ?
C15B C11B C12B C13B -173.3(10) . . . . ?
C15B C11B C12B C16B -1.0(15) . . . . ?
C12B C11B C10B Ce1 71.9(6) . . . . ?
C12B C11B C10B C14B 1.9(10) . . . . ?
C12B C13B C14B Ce1 -66.1(5) . . . . ?
C12B C13B C14B C10B 3.1(8) . . . . ?
C12B C13B C14B C18B -178.7(7) . . . . ?
C16B C12B C13B Ce1 120.9(9) . . . . ?
C16B C12B C13B C14B -174.2(8) . . . . ?
C16B C12B C13B C17B -5.3(12) . . . . ?
C17B C13B C14B Ce1 124.8(7) . . . . ?
C17B C13B C14B C10B -165.9(7) . . . . ?
C17B C13B C14B C18B 12.2(12) . . . . ?
C13A C14A C10A Ce1 -69.0(9) . . . . ?
C13A C14A C10A C11A 1.0(16) . . . . ?
C13A C12A C11A Ce1 70.4(9) . . . . ?
C13A C12A C11A C10A 1.9(17) . . . . ?
C13A C12A C11A C15A -173.5(18) . . . . ?
C17A C13A C14A Ce1 122.9(13) . . . . ?
C17A C13A C14A C18A 5(2) . . . . ?
C17A C13A C14A C10A -169.6(13) . . . . ?
C17A C13A C12A Ce1 -122.1(12) . . . . ?
C17A C13A C12A C10 -8(2) . . . . ?
C17A C13A C12A C11A 168.8(13) . . . . ?
C14A C13A C12A Ce1 67.8(9) . . . . ?
C14A C13A C12A C10 -178.3(14) . . . . ?
C14A C13A C12A C11A -1.2(15) . . . . ?
C14A C10A C11A Ce1 -70.9(9) . . . . ?
C14A C10A C11A C12A -1.8(17) . . . . ?
C14A C10A C11A C15A 173.6(18) . . . . ?
C10 C12A C11A Ce1 -112.3(13) . . . . ?
C10 C12A C11A C10A 179.2(14) . . . . ?
C10 C12A C11A C15A 4(3) . . . . ?
C12A C13A C14A Ce1 -67.4(8) . . . . ?
C12A C13A C14A C18A 174.7(13) . . . . ?
C12A C13A C14A C10A 0.1(15) . . . . ?
C18A C14A C10A Ce1 116.6(14) . . . . ?
C18A C14A C10A C11A -173.4(14) . . . . ?
C1 C5 C4 Ce1 67.81(19) . . . . ?
C1 C5 C4 C3 0.7(3) . . . . ?
C1 C5 C4 C8 -172.2(3) . . . . ?
C5 C1 C2 Ce1 -71.2(2) . . . . ?
C5 C1 C2 C3 0.1(3) . . . . ?
C5 C1 C2 C6 175.2(3) . . . . ?
C5 C4 C3 Ce1 66.23(19) . . . . ?
C5 C4 C3 C2 -0.6(3) . . . . ?
C5 C4 C3 C7 -174.2(3) . . . . ?
C4 C3 C2 Ce1 69.24(19) . . . . ?
C4 C3 C2 C1 0.3(3) . . . . ?
C4 C3 C2 C6 -174.9(3) . . . . ?
C2 C1 C5 Ce1 70.5(2) . . . . ?
C2 C1 C5 C4 -0.5(3) . . . . ?
C2 C1 C5 C9 -174.0(3) . . . . ?
C7 C3 C2 Ce1 -117.3(3) . . . . ?
C7 C3 C2 C1 173.8(3) . . . . ?
C7 C3 C2 C6 -1.5(5) . . . . ?
C9 C5 C4 Ce1 -118.9(3) . . . . ?
C9 C5 C4 C3 174.0(3) . . . . ?
C9 C5 C4 C8 1.1(5) . . . . ?
C8 C4 C3 Ce1 -120.4(3) . . . . ?
C8 C4 C3 C2 172.7(3) . . . . ?
C8 C4 C3 C7 -0.8(4) . . . . ?
C26 C27 C28 C31 0.0 . . . . ?
C27 C26 C29 C30 0.0 . . . . ?
C27 C28 C31 C30 0.0 . . . . ?
C28 C31 C30 C29 0.0 . . . . ?
C31 C30 C29 C26 0.0 . . . . ?
C29 C26 C27 C28 0.0 . . . . ?
C25 C26 C27 C28 179.7(6) . . . . ?
C25 C26 C29 C30 -179.7(6) . . . . ?
O1B C11 C20B C21B 25.9(16) . . . . ?
O1B C22B C21B C20B 18(2) . . . . ?
C11 O1B C22B C21B -1(2) . . . . ?
C22B O1B C11 C20B -16.3(19) . . . . ?
C22B C21B C20B C11 -26.6(16) . . . . ?
O1A C22A C21A C20A -18.9(15) . . . . ?
C22A O1A C19A C20A 4.8(18) . . . . ?
C22A C21A C20A C19A 21.9(12) . . . . ?
C21A C20A C19A O1A -16.3(14) . . . . ?
C19A O1A C22A C21A 9.7(19) . . . . ?

_olex2_exptl_crystal_mounting_method 'Fomblin with a glass fiber loop'
_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 1.341
_oxdiff_exptl_absorpt_empirical_full_min 0.714
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_pla21004_refinalized
_database_code_depnum_ccdc_archive 'CCDC 2121206'
loop_
_audit_author_name
_audit_author_address
'Amy Kynman'
;UC Berkeley
United States of America
;
_audit_update_record             
;
2022-01-04 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_audit_creation_date             2021-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        5-Ce
_chemical_formula_moiety         'C23 H34 Ce F3 O4 S'
_chemical_formula_sum            'C23 H34 Ce F3 O4 S'
_chemical_formula_weight         603.68
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ce1 S1 O5 F3 C25 H35'
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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           9
_space_group_name_H-M_alt        'I 1 a 1'
_space_group_name_Hall           'I -2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'

_cell_length_a                   17.5622(3)
_cell_length_b                   9.40990(10)
_cell_length_c                   16.2878(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.821(2)
_cell_angle_gamma                90
_cell_volume                     2547.78(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21575
_cell_measurement_temperature    99.99(11)
_cell_measurement_theta_max      29.4540
_cell_measurement_theta_min      2.4800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -7 -19 0.1349
25 1 -8 0.1806
8 -12 3 0.1250
-8 12 -3 0.1250
0 11 13 0.1250
-3 -11 -12 0.1327
14 -9 -14 0.1214
24 -2 -9 0.1827
-22 -4 -1 0.1550
-13 6 -12 0.1349
1 9 -16 0.1084
11 9 -16 0.1266
4 13 0 0.1148
-4 1 23 0.0896
-24 -3 10 0.1677
-11 -9 16 0.0969
6 -8 15 0.0825
18 -3 -20 0.1242

_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.203
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.1085 -6.7288 -19.4565 -0.6774 -0.7139 0.1776
24.6220 1.3791 -7.7024 -0.1800 -0.1889 -0.9654
8.2640 -11.9904 3.3607 0.4710 -0.8673 -0.1608
-8.2640 11.9904 -3.3607 -0.4710 0.8673 0.1608
-0.3909 10.7768 12.7854 0.3186 0.9001 -0.2972
-2.5614 -10.6898 -11.9057 -0.3045 -0.8603 0.4089
14.1885 -8.9733 -14.2959 -0.3197 -0.9024 -0.2889
24.4477 -1.9148 -8.6906 -0.1524 -0.4289 -0.8904
-21.7006 -4.2450 -1.3239 -0.1287 -0.1363 0.9823
-12.7221 5.6803 -12.3486 -0.7584 0.3613 0.5424
1.0595 8.9080 -16.4031 -0.9017 0.4302 -0.0438
10.7747 9.2370 -15.6446 -0.8025 0.3832 -0.4574
4.2734 13.0527 -0.1389 -0.2592 0.8765 -0.4057
-4.0001 1.3794 22.5232 0.9213 0.3815 -0.0757
-24.1027 -2.5528 9.9108 0.3058 0.1274 0.9435
-11.2793 -9.1984 15.5243 0.7926 -0.3778 0.4786
5.7197 -7.7519 15.1992 0.8751 -0.4176 -0.2445
17.5584 -2.9292 -19.8035 -0.6665 -0.5689 -0.4818

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28412
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.870
_diffrn_reflns_theta_min         2.450
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_details      ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0075481000
_diffrn_orient_matrix_UB_12      -0.0218671000
_diffrn_orient_matrix_UB_13      0.0435827000
_diffrn_orient_matrix_UB_21      -0.0080779000
_diffrn_orient_matrix_UB_22      0.0699134000
_diffrn_orient_matrix_UB_23      0.0112217000
_diffrn_orient_matrix_UB_31      -0.0412188000
_diffrn_orient_matrix_UB_32      -0.0176885000
_diffrn_orient_matrix_UB_33      -0.0095980000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.704
_reflns_number_gt                5948
_reflns_number_total             6338
_reflns_odcompleteness_completeness 99.96
_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 1.171.40.77a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.912
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Flack x determined using 2516 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.033(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         6338
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      0.928
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1200
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C19(H19A,H19B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C3(H3)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.48799(2) 0.05078(3) 0.50157(2) 0.03441(12) Uani 1 1 d . . . . .
S1 S 0.55447(13) 0.36632(18) 0.49594(13) 0.0473(4) Uani 1 1 d . . . . .
O4 O 0.5477(4) -0.0534(4) 0.3925(4) 0.0406(12) Uani 1 1 d . . . . .
F1 F 0.6984(4) 0.2669(8) 0.5711(6) 0.098(3) Uani 1 1 d . . . . .
C14 C 0.3385(6) -0.0451(7) 0.4000(7) 0.0427(18) Uani 1 1 d . . . . .
C13 C 0.3520(5) 0.0712(9) 0.3521(5) 0.0432(16) Uani 1 1 d . . . . .
C11 C 0.3369(4) 0.1607(8) 0.4778(5) 0.0430(14) Uani 1 1 d . . . . .
O1 O 0.5288(4) 0.3053(6) 0.5655(4) 0.0499(12) Uani 1 1 d . . . . .
C15 C 0.3284(5) 0.2620(9) 0.5447(5) 0.0511(17) Uani 1 1 d . . . . .
H15A H 0.326465 0.209935 0.594696 0.077 Uiso 1 1 calc R U . . .
H15B H 0.279753 0.315751 0.521405 0.077 Uiso 1 1 calc R U . . .
H15C H 0.373638 0.325481 0.561208 0.077 Uiso 1 1 calc R U . . .
F2 F 0.6788(6) 0.4780(9) 0.6098(7) 0.094(3) Uani 1 1 d . . . . .
C21 C 0.6133(5) -0.2377(10) 0.3458(6) 0.060(2) Uani 1 1 d . . . . .
H21A H 0.655065 -0.262425 0.399392 0.072 Uiso 1 1 calc R U . . .
H21B H 0.605852 -0.316010 0.305193 0.072 Uiso 1 1 calc R U . . .
C12 C 0.3500(4) 0.1972(9) 0.3984(5) 0.0439(15) Uani 1 1 d . . . . .
C17 C 0.3614(7) 0.0653(11) 0.2624(7) 0.055(2) Uani 1 1 d . . . . .
H17A H 0.408626 0.117310 0.262930 0.083 Uiso 1 1 calc R U . . .
H17B H 0.314994 0.106691 0.220643 0.083 Uiso 1 1 calc R U . . .
H17C H 0.366683 -0.031888 0.247056 0.083 Uiso 1 1 calc R U . . .
C22 C 0.5358(5) -0.2006(8) 0.3618(5) 0.0465(15) Uani 1 1 d . . . . .
H22A H 0.490388 -0.208077 0.308784 0.056 Uiso 1 1 calc R U . . .
H22B H 0.526655 -0.262575 0.405297 0.056 Uiso 1 1 calc R U . . .
C10 C 0.3296(4) 0.0102(10) 0.4774(5) 0.0446(15) Uani 1 1 d . . . . .
H10 H 0.320510 -0.043614 0.521227 0.054 Uiso 1 1 calc R U . . .
O2 O 0.5448(4) 0.2596(5) 0.4288(4) 0.0544(13) Uani 1 1 d . . . . .
F3 F 0.6929(6) 0.4427(7) 0.4852(8) 0.095(3) Uani 1 1 d . . . . .
O3 O 0.5255(5) 0.5035(7) 0.4675(5) 0.0673(18) Uani 1 1 d . . . . .
C19 C 0.6075(5) 0.0119(11) 0.3593(6) 0.0510(17) Uani 1 1 d . . . . .
H19A H 0.653238 0.045348 0.406666 0.061 Uiso 1 1 calc R U . . .
H19B H 0.584278 0.091718 0.321862 0.061 Uiso 1 1 calc R U . . .
C20 C 0.6330(5) -0.1039(12) 0.3085(6) 0.057(2) Uani 1 1 d . . . . .
H20A H 0.603294 -0.097146 0.247054 0.069 Uiso 1 1 calc R U . . .
H20B H 0.690127 -0.098128 0.316628 0.069 Uiso 1 1 calc R U . . .
C016 C 0.6619(7) 0.3902(11) 0.5434(8) 0.069(3) Uani 1 1 d . . . . .
C16 C 0.3490(6) 0.3473(10) 0.3655(6) 0.058(2) Uani 1 1 d . . . . .
H16A H 0.376984 0.350690 0.323664 0.088 Uiso 1 1 calc R U . . .
H16B H 0.375070 0.409248 0.413083 0.088 Uiso 1 1 calc R U . . .
H16C H 0.294377 0.377429 0.338715 0.088 Uiso 1 1 calc R U . . .
C18 C 0.3267(6) -0.1996(11) 0.3712(6) 0.055(2) Uani 1 1 d . . . . .
H18A H 0.319177 -0.205425 0.310247 0.083 Uiso 1 1 calc R U . . .
H18B H 0.280135 -0.237136 0.382343 0.083 Uiso 1 1 calc R U . . .
H18C H 0.373248 -0.253674 0.402822 0.083 Uiso 1 1 calc R U . . .
C2 C 0.4933(4) -0.1785(8) 0.6147(5) 0.0438(15) Uani 1 1 d . . . . .
C3 C 0.5655(5) -0.1833(8) 0.5937(5) 0.0453(16) Uani 1 1 d . . . . .
H3 H 0.578101 -0.251530 0.558768 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4310(5) -0.2943(11) 0.5960(7) 0.066(3) Uani 1 1 d . . . . .
H7A H 0.380054 -0.254469 0.594016 0.099 Uiso 1 1 calc R U . . .
H7B H 0.446798 -0.364802 0.640910 0.099 Uiso 1 1 calc R U . . .
H7C H 0.426234 -0.337372 0.541171 0.099 Uiso 1 1 calc R U . . .
C1 C 0.4977(6) -0.0553(7) 0.6655(5) 0.0427(17) Uani 1 1 d . . . . .
C4 C 0.5740(5) 0.0110(9) 0.6774(5) 0.0462(16) Uani 1 1 d . . . . .
C9 C 0.6146(5) -0.0707(9) 0.6331(6) 0.0455(18) Uani 1 1 d . . . . .
C8 C 0.4395(8) -0.0113(16) 0.7111(8) 0.075(3) Uani 1 1 d . . . . .
H8A H 0.437203 0.090487 0.713016 0.113 Uiso 1 1 calc R U . . .
H8B H 0.457003 -0.048363 0.769102 0.113 Uiso 1 1 calc R U . . .
H8C H 0.387038 -0.048066 0.680228 0.113 Uiso 1 1 calc R U . . .
C5 C 0.6994(7) -0.0469(14) 0.6317(9) 0.077(4) Uani 1 1 d . . . . .
H5A H 0.699779 -0.050904 0.572918 0.116 Uiso 1 1 calc R U . . .
H5B H 0.734118 -0.119291 0.665328 0.116 Uiso 1 1 calc R U . . .
H5C H 0.717981 0.044714 0.655847 0.116 Uiso 1 1 calc R U . . .
C6 C 0.6058(9) 0.1351(11) 0.7366(7) 0.080(4) Uani 1 1 d . . . . .
H6A H 0.644800 0.185223 0.717767 0.120 Uiso 1 1 calc R U . . .
H6B H 0.630561 0.101455 0.794732 0.120 Uiso 1 1 calc R U . . .
H6C H 0.562228 0.197890 0.734960 0.120 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O4 2.533(6) . ?
Ce1 C14 2.764(8) . ?
Ce1 C13 2.814(8) . ?
Ce1 C11 2.756(7) . ?
Ce1 O1 2.618(6) . ?
Ce1 C10 2.707(8) . ?
Ce1 O2 2.651(6) . ?
Ce1 C2 2.820(7) . ?
Ce1 C3 2.764(7) . ?
Ce1 C1 2.803(8) . ?
Ce1 C4 2.799(7) . ?
Ce1 C9 2.787(8) . ?
S1 O1 1.466(6) . ?
S1 O2 1.454(6) . ?
S1 O3 1.410(8) . ?
S1 C016 1.807(12) . ?
O4 C22 1.465(9) . ?
O4 C19 1.463(10) . ?
F1 C016 1.331(13) . ?
C14 C13 1.407(12) . ?
C14 C10 1.419(15) . ?
C14 C18 1.521(12) . ?
C13 C12 1.411(12) . ?
C13 C17 1.525(14) . ?
C11 C15 1.492(11) . ?
C11 C12 1.426(11) . ?
C11 C10 1.422(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
F2 C016 1.316(15) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.508(12) . ?
C21 C20 1.486(16) . ?
C12 C16 1.508(12) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C10 H10 0.9300 . ?
F3 C016 1.332(15) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.521(13) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C2 C3 1.418(11) . ?
C2 C7 1.504(10) . ?
C2 C1 1.412(11) . ?
C3 H3 0.9300 . ?
C3 C9 1.386(12) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C1 C4 1.433(13) . ?
C1 C8 1.503(13) . ?
C4 C9 1.398(14) . ?
C4 C6 1.502(12) . ?
C9 C5 1.513(15) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 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
O4 Ce1 C14 89.0(3) . . ?
O4 Ce1 C13 81.2(2) . . ?
O4 Ce1 C11 130.1(2) . . ?
O4 Ce1 O1 120.73(18) . . ?
O4 Ce1 C10 118.8(2) . . ?
O4 Ce1 O2 70.88(16) . . ?
O4 Ce1 C2 103.21(19) . . ?
O4 Ce1 C3 80.2(2) . . ?
O4 Ce1 C1 128.2(2) . . ?
O4 Ce1 C4 117.2(2) . . ?
O4 Ce1 C9 88.4(3) . . ?
C14 Ce1 C13 29.2(3) . . ?
C14 Ce1 C2 88.0(2) . . ?
C14 Ce1 C1 102.0(3) . . ?
C14 Ce1 C4 131.6(3) . . ?
C14 Ce1 C9 134.0(2) . . ?
C13 Ce1 C2 117.2(2) . . ?
C11 Ce1 C14 49.7(3) . . ?
C11 Ce1 C13 48.9(2) . . ?
C11 Ce1 C2 101.9(2) . . ?
C11 Ce1 C3 131.2(2) . . ?
C11 Ce1 C1 91.6(2) . . ?
C11 Ce1 C4 111.8(2) . . ?
C11 Ce1 C9 139.0(3) . . ?
O1 Ce1 C14 128.5(2) . . ?
O1 Ce1 C13 109.2(2) . . ?
O1 Ce1 C11 80.8(2) . . ?
O1 Ce1 C10 108.9(2) . . ?
O1 Ce1 O2 53.52(18) . . ?
O1 Ce1 C2 119.5(2) . . ?
O1 Ce1 C3 119.3(2) . . ?
O1 Ce1 C1 91.3(2) . . ?
O1 Ce1 C4 74.1(2) . . ?
O1 Ce1 C9 91.2(2) . . ?
C10 Ce1 C14 30.0(3) . . ?
C10 Ce1 C13 48.6(3) . . ?
C10 Ce1 C11 30.2(2) . . ?
C10 Ce1 C2 78.6(2) . . ?
C10 Ce1 C3 105.7(3) . . ?
C10 Ce1 C1 80.3(3) . . ?
C10 Ce1 C4 108.6(3) . . ?
C10 Ce1 C9 125.5(3) . . ?
O2 Ce1 C14 113.3(2) . . ?
O2 Ce1 C13 84.2(2) . . ?
O2 Ce1 C11 98.2(2) . . ?
O2 Ce1 C10 123.8(2) . . ?
O2 Ce1 C2 157.2(2) . . ?
O2 Ce1 C3 130.0(2) . . ?
O2 Ce1 C1 140.7(2) . . ?
O2 Ce1 C4 113.6(2) . . ?
O2 Ce1 C9 109.0(2) . . ?
C3 Ce1 C14 105.7(2) . . ?
C3 Ce1 C13 131.0(3) . . ?
C3 Ce1 C2 29.4(2) . . ?
C3 Ce1 C1 48.0(2) . . ?
C3 Ce1 C4 47.9(2) . . ?
C3 Ce1 C9 28.9(3) . . ?
C1 Ce1 C13 128.5(3) . . ?
C1 Ce1 C2 29.1(2) . . ?
C4 Ce1 C13 157.2(3) . . ?
C4 Ce1 C2 48.4(2) . . ?
C4 Ce1 C1 29.6(3) . . ?
C9 Ce1 C13 159.6(3) . . ?
C9 Ce1 C2 48.2(3) . . ?
C9 Ce1 C1 48.2(3) . . ?
C9 Ce1 C4 29.0(3) . . ?
O1 S1 Ce1 53.7(2) . . ?
O1 S1 C016 104.9(5) . . ?
O2 S1 Ce1 55.0(2) . . ?
O2 S1 O1 108.7(3) . . ?
O2 S1 C016 105.1(5) . . ?
O3 S1 Ce1 139.7(4) . . ?
O3 S1 O1 116.4(4) . . ?
O3 S1 O2 116.3(4) . . ?
O3 S1 C016 104.0(5) . . ?
C016 S1 Ce1 116.3(3) . . ?
C22 O4 Ce1 124.0(5) . . ?
C19 O4 Ce1 127.3(5) . . ?
C19 O4 C22 108.1(6) . . ?
C13 C14 Ce1 77.3(5) . . ?
C13 C14 C10 107.1(7) . . ?
C13 C14 C18 127.1(10) . . ?
C10 C14 Ce1 72.8(5) . . ?
C10 C14 C18 125.6(9) . . ?
C18 C14 Ce1 120.4(6) . . ?
C14 C13 Ce1 73.5(5) . . ?
C14 C13 C12 108.7(8) . . ?
C14 C13 C17 126.3(8) . . ?
C12 C13 Ce1 75.8(4) . . ?
C12 C13 C17 124.8(8) . . ?
C17 C13 Ce1 120.1(6) . . ?
C15 C11 Ce1 117.1(5) . . ?
C12 C11 Ce1 77.8(4) . . ?
C12 C11 C15 126.3(7) . . ?
C10 C11 Ce1 73.0(4) . . ?
C10 C11 C15 127.5(7) . . ?
C10 C11 C12 106.1(7) . . ?
S1 O1 Ce1 99.4(3) . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H21A C21 H21B 109.2 . . ?
C22 C21 H21A 111.3 . . ?
C22 C21 H21B 111.3 . . ?
C20 C21 H21A 111.3 . . ?
C20 C21 H21B 111.3 . . ?
C20 C21 C22 102.5(7) . . ?
C13 C12 Ce1 75.2(4) . . ?
C13 C12 C11 108.7(7) . . ?
C13 C12 C16 126.6(8) . . ?
C11 C12 Ce1 72.6(4) . . ?
C11 C12 C16 124.1(8) . . ?
C16 C12 Ce1 125.3(6) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C22 C21 103.9(6) . . ?
O4 C22 H22A 111.0 . . ?
O4 C22 H22B 111.0 . . ?
C21 C22 H22A 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
Ce1 C10 H10 112.9 . . ?
C14 C10 Ce1 77.2(5) . . ?
C14 C10 C11 109.5(7) . . ?
C14 C10 H10 125.3 . . ?
C11 C10 Ce1 76.8(4) . . ?
C11 C10 H10 125.3 . . ?
S1 O2 Ce1 98.3(3) . . ?
O4 C19 H19A 110.6 . . ?
O4 C19 H19B 110.6 . . ?
O4 C19 C20 105.8(7) . . ?
H19A C19 H19B 108.7 . . ?
C20 C19 H19A 110.6 . . ?
C20 C19 H19B 110.6 . . ?
C21 C20 C19 103.7(7) . . ?
C21 C20 H20A 111.0 . . ?
C21 C20 H20B 111.0 . . ?
C19 C20 H20A 111.0 . . ?
C19 C20 H20B 111.0 . . ?
H20A C20 H20B 109.0 . . ?
F1 C016 S1 111.0(7) . . ?
F1 C016 F3 107.5(10) . . ?
F2 C016 S1 111.0(9) . . ?
F2 C016 F1 108.2(11) . . ?
F2 C016 F3 108.4(9) . . ?
F3 C016 S1 110.6(9) . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C2 Ce1 73.1(4) . . ?
C3 C2 C7 125.3(8) . . ?
C7 C2 Ce1 123.6(5) . . ?
C1 C2 Ce1 74.8(4) . . ?
C1 C2 C3 106.4(7) . . ?
C1 C2 C7 127.8(8) . . ?
Ce1 C3 H3 113.0 . . ?
C2 C3 Ce1 77.5(4) . . ?
C2 C3 H3 125.2 . . ?
C9 C3 Ce1 76.5(5) . . ?
C9 C3 C2 109.6(7) . . ?
C9 C3 H3 125.2 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C1 Ce1 76.1(4) . . ?
C2 C1 C4 108.1(7) . . ?
C2 C1 C8 126.7(10) . . ?
C4 C1 Ce1 75.0(4) . . ?
C4 C1 C8 124.6(9) . . ?
C8 C1 Ce1 122.0(6) . . ?
C1 C4 Ce1 75.4(4) . . ?
C1 C4 C6 124.3(9) . . ?
C9 C4 Ce1 75.0(5) . . ?
C9 C4 C1 107.5(7) . . ?
C9 C4 C6 127.8(10) . . ?
C6 C4 Ce1 121.3(6) . . ?
C3 C9 Ce1 74.6(4) . . ?
C3 C9 C4 108.4(8) . . ?
C3 C9 C5 125.0(10) . . ?
C4 C9 Ce1 76.0(5) . . ?
C4 C9 C5 126.5(9) . . ?
C5 C9 Ce1 118.2(6) . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C5 H5A 109.5 . . ?
C9 C5 H5B 109.5 . . ?
C9 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 S1 C016 F1 2.8(10) . . . . ?
Ce1 S1 C016 F2 -117.6(8) . . . . ?
Ce1 S1 C016 F3 122.0(7) . . . . ?
Ce1 O4 C22 C21 -147.3(6) . . . . ?
Ce1 O4 C19 C20 170.4(5) . . . . ?
Ce1 C14 C13 C12 -68.3(6) . . . . ?
Ce1 C14 C13 C17 115.6(9) . . . . ?
Ce1 C14 C10 C11 70.9(5) . . . . ?
Ce1 C13 C12 C11 -65.5(5) . . . . ?
Ce1 C13 C12 C16 123.2(8) . . . . ?
Ce1 C11 C12 C13 67.1(5) . . . . ?
Ce1 C11 C12 C16 -121.3(8) . . . . ?
Ce1 C11 C10 C14 -71.1(6) . . . . ?
Ce1 C2 C3 C9 70.5(6) . . . . ?
Ce1 C2 C1 C4 -68.8(5) . . . . ?
Ce1 C2 C1 C8 119.8(9) . . . . ?
Ce1 C3 C9 C4 69.1(6) . . . . ?
Ce1 C3 C9 C5 -113.9(9) . . . . ?
Ce1 C1 C4 C9 -68.8(6) . . . . ?
Ce1 C1 C4 C6 118.1(8) . . . . ?
Ce1 C4 C9 C3 -68.2(6) . . . . ?
Ce1 C4 C9 C5 114.9(9) . . . . ?
O4 C19 C20 C21 -22.9(9) . . . . ?
C14 C13 C12 Ce1 66.7(6) . . . . ?
C14 C13 C12 C11 1.3(9) . . . . ?
C14 C13 C12 C16 -170.1(8) . . . . ?
C13 C14 C10 Ce1 -70.4(6) . . . . ?
C13 C14 C10 C11 0.5(9) . . . . ?
O1 S1 O2 Ce1 0.0(4) . . . . ?
O1 S1 C016 F1 59.3(9) . . . . ?
O1 S1 C016 F2 -61.1(9) . . . . ?
O1 S1 C016 F3 178.6(7) . . . . ?
C15 C11 C12 Ce1 114.8(7) . . . . ?
C15 C11 C12 C13 -178.1(7) . . . . ?
C15 C11 C12 C16 -6.5(12) . . . . ?
C15 C11 C10 Ce1 -111.5(7) . . . . ?
C15 C11 C10 C14 177.4(7) . . . . ?
C12 C11 C10 Ce1 71.4(5) . . . . ?
C12 C11 C10 C14 0.3(8) . . . . ?
C17 C13 C12 Ce1 -117.1(9) . . . . ?
C17 C13 C12 C11 177.5(8) . . . . ?
C17 C13 C12 C16 6.2(14) . . . . ?
C22 O4 C19 C20 -1.3(9) . . . . ?
C22 C21 C20 C19 37.5(8) . . . . ?
C10 C14 C13 Ce1 67.2(6) . . . . ?
C10 C14 C13 C12 -1.0(10) . . . . ?
C10 C14 C13 C17 -177.2(8) . . . . ?
C10 C11 C12 Ce1 -68.1(5) . . . . ?
C10 C11 C12 C13 -0.9(8) . . . . ?
C10 C11 C12 C16 170.6(8) . . . . ?
O2 S1 O1 Ce1 0.1(4) . . . . ?
O2 S1 C016 F1 -55.2(10) . . . . ?
O2 S1 C016 F2 -175.6(8) . . . . ?
O2 S1 C016 F3 64.0(8) . . . . ?
O3 S1 O1 Ce1 133.7(4) . . . . ?
O3 S1 O2 Ce1 -133.8(4) . . . . ?
O3 S1 C016 F1 -177.9(9) . . . . ?
O3 S1 C016 F2 61.7(9) . . . . ?
O3 S1 C016 F3 -58.7(9) . . . . ?
C19 O4 C22 C21 24.7(8) . . . . ?
C20 C21 C22 O4 -38.6(8) . . . . ?
C016 S1 O1 Ce1 -111.9(4) . . . . ?
C016 S1 O2 Ce1 111.8(4) . . . . ?
C18 C14 C13 Ce1 -118.7(10) . . . . ?
C18 C14 C13 C12 173.1(8) . . . . ?
C18 C14 C13 C17 -3.1(15) . . . . ?
C18 C14 C10 Ce1 115.4(9) . . . . ?
C18 C14 C10 C11 -173.8(8) . . . . ?
C2 C3 C9 Ce1 -71.2(5) . . . . ?
C2 C3 C9 C4 -2.1(9) . . . . ?
C2 C3 C9 C5 174.9(8) . . . . ?
C2 C1 C4 Ce1 69.6(5) . . . . ?
C2 C1 C4 C9 0.8(9) . . . . ?
C2 C1 C4 C6 -172.3(8) . . . . ?
C3 C2 C1 Ce1 66.8(5) . . . . ?
C3 C2 C1 C4 -2.0(8) . . . . ?
C3 C2 C1 C8 -173.4(8) . . . . ?
C7 C2 C3 Ce1 119.6(7) . . . . ?
C7 C2 C3 C9 -169.9(8) . . . . ?
C7 C2 C1 Ce1 -121.0(8) . . . . ?
C7 C2 C1 C4 170.2(7) . . . . ?
C7 C2 C1 C8 -1.2(13) . . . . ?
C1 C2 C3 Ce1 -68.0(5) . . . . ?
C1 C2 C3 C9 2.5(8) . . . . ?
C1 C4 C9 Ce1 69.0(5) . . . . ?
C1 C4 C9 C3 0.8(9) . . . . ?
C1 C4 C9 C5 -176.1(8) . . . . ?
C8 C1 C4 Ce1 -118.8(8) . . . . ?
C8 C1 C4 C9 172.4(8) . . . . ?
C8 C1 C4 C6 -0.7(13) . . . . ?
C6 C4 C9 Ce1 -118.2(9) . . . . ?
C6 C4 C9 C3 173.6(8) . . . . ?
C6 C4 C9 C5 -3.3(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details ?
_oxdiff_exptl_absorpt_empirical_full_max 1.419
_oxdiff_exptl_absorpt_empirical_full_min 0.691

# start Validation Reply Form
_vrf_PLAT129_pla21004_refinalized 
;
PROBLEM: Unusual Space Group Specified ..................       I1a1 Check 
RESPONSE: The other space groups suggested by PLATON were

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

data_and1014_0m
_database_code_depnum_ccdc_archive 'CCDC 2121208'
loop_
_audit_author_name
_audit_author_address
'Amy Kynman'
;UC Berkeley
United States of America
;
_audit_update_record             
;
2022-01-04 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_audit_creation_date             2021-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        3-Ce
_chemical_formula_moiety         'C36 H52 Ce2 Cl2'
_chemical_formula_sum            'C36 H52 Ce2 Cl2'
_chemical_formula_weight         835.91
_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 0.0024 0.0017 '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 -0.5314 2.7561 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1384 0.1673 '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                   8.5165(4)
_cell_length_b                   10.4652(4)
_cell_length_c                   19.4321(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.0320(10)
_cell_angle_gamma                90
_cell_volume                     1730.83(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      3.37
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    2.943
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1681 before and 0.1038 after correction.
The Ratio of minimum to maximum transmission is 0.7866.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22581
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         27.869
_diffrn_reflns_theta_min         2.151
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   synchrotron
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           0.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3576
_reflns_number_total             3819
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.157
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.342
_refine_ls_extinction_coef       0.0146(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0846P)²+0.2903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1239
_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:
 C9(H9), C1(H1)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C5(H5A,H5B,
 H5C), C17(H17A,H17B,H17C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C11(H11A,
 H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.91510(2) 0.38030(2) 0.08196(2) 0.01037(14) Uani 1 1 d . . . . .
Cl2 Cl 1.20138(8) 0.47968(7) 0.03428(4) 0.0146(2) Uani 1 1 d . . . . .
C19 C 0.7354(4) 0.6996(3) 0.12781(17) 0.0215(7) Uani 1 1 d . . . . .
H19A H 0.809520 0.769869 0.136544 0.032 Uiso 1 1 calc R U . . .
H19B H 0.633418 0.721647 0.146402 0.032 Uiso 1 1 calc R U . . .
H19C H 0.722920 0.685149 0.078085 0.032 Uiso 1 1 calc R U . . .
C14 C 0.9978(5) 0.0639(4) 0.17318(19) 0.0245(8) Uani 1 1 d . . . . .
H14A H 1.096619 0.105381 0.187760 0.037 Uiso 1 1 calc R U . . .
H14B H 1.015045 -0.028143 0.168196 0.037 Uiso 1 1 calc R U . . .
H14C H 0.918933 0.078831 0.207827 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7073(4) 0.4685(3) 0.17389(16) 0.0159(7) Uani 1 1 d . . . . .
C13 C 0.9405(5) 0.1187(3) 0.1053(2) 0.0166(8) Uani 1 1 d . . . . .
C7 C 0.9515(4) 0.5586(3) 0.19066(15) 0.0137(6) Uani 1 1 d . . . . .
C4 C 1.0369(4) 0.1452(3) 0.0482(2) 0.0166(7) Uani 1 1 d . . . . .
C3 C 0.7804(5) 0.1381(3) 0.0831(2) 0.0166(7) Uani 1 1 d . . . . .
C15 C 0.6393(5) 0.1022(4) 0.1236(3) 0.0233(9) Uani 1 1 d . . . . .
H15A H 0.666152 0.108025 0.172974 0.035 Uiso 1 1 calc R U . . .
H15B H 0.607480 0.014590 0.112146 0.035 Uiso 1 1 calc R U . . .
H15C H 0.552554 0.160833 0.112064 0.035 Uiso 1 1 calc R U . . .
C5 C 1.2126(6) 0.1317(3) 0.0489(3) 0.0247(10) Uani 1 1 d . . . . .
H5A H 1.259262 0.210558 0.031668 0.037 Uiso 1 1 calc R U . . .
H5B H 1.241078 0.059967 0.019487 0.037 Uiso 1 1 calc R U . . .
H5C H 1.252012 0.115896 0.096156 0.037 Uiso 1 1 calc R U . . .
C9 C 0.8045(5) 0.3807(3) 0.2106(2) 0.0165(8) Uani 1 1 d . . . . .
H9 H 0.773536 0.298744 0.226223 0.020 Uiso 1 1 calc R U . . .
C2 C 0.7784(4) 0.1779(3) 0.01355(16) 0.0164(6) Uani 1 1 d . . . . .
C8 C 0.9559(4) 0.4353(3) 0.22029(15) 0.0144(6) Uani 1 1 d . . . . .
C17 C 0.6338(4) 0.2052(3) -0.03069(17) 0.0212(7) Uani 1 1 d . . . . .
H17A H 0.568615 0.268247 -0.007757 0.032 Uiso 1 1 calc R U . . .
H17B H 0.573881 0.126053 -0.037887 0.032 Uiso 1 1 calc R U . . .
H17C H 0.664723 0.238920 -0.075263 0.032 Uiso 1 1 calc R U . . .
C6 C 0.7974(4) 0.5800(3) 0.16220(16) 0.0154(6) Uani 1 1 d . . . . .
C12 C 0.5373(4) 0.4497(4) 0.15188(18) 0.0260(8) Uani 1 1 d . . . . .
H12A H 0.527839 0.445668 0.101523 0.039 Uiso 1 1 calc R U . . .
H12B H 0.474958 0.521363 0.168407 0.039 Uiso 1 1 calc R U . . .
H12C H 0.498746 0.369751 0.171416 0.039 Uiso 1 1 calc R U . . .
C10 C 1.0842(4) 0.6537(4) 0.19551(19) 0.0208(7) Uani 1 1 d . . . . .
H10A H 1.169212 0.625514 0.166376 0.031 Uiso 1 1 calc R U . . .
H10B H 1.123579 0.659782 0.243399 0.031 Uiso 1 1 calc R U . . .
H10C H 1.046193 0.737549 0.179911 0.031 Uiso 1 1 calc R U . . .
C11 C 1.0946(5) 0.3778(3) 0.2589(2) 0.0219(9) Uani 1 1 d . . . . .
H11A H 1.069850 0.289778 0.271938 0.033 Uiso 1 1 calc R U . . .
H11B H 1.118654 0.428176 0.300447 0.033 Uiso 1 1 calc R U . . .
H11C H 1.185714 0.377830 0.229486 0.033 Uiso 1 1 calc R U . . .
C1 C 0.9366(4) 0.1826(3) -0.00762(16) 0.0151(6) Uani 1 1 d . . . . .
H1 H 0.969318 0.206943 -0.051989 0.018 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Cl2 2.8364(8) . ?
Ce1 Cl2 2.8415(7) 3_765 ?
Ce1 C18 2.720(3) . ?
Ce1 C13 2.782(3) . ?
Ce1 C7 2.827(3) . ?
Ce1 C4 2.758(4) . ?
Ce1 C3 2.783(3) . ?
Ce1 C9 2.703(4) . ?
Ce1 C2 2.738(3) . ?
Ce1 C8 2.759(3) . ?
Ce1 C6 2.813(3) . ?
Ce1 C1 2.714(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C6 1.506(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C13 1.504(5) . ?
C18 C9 1.413(5) . ?
C18 C6 1.420(5) . ?
C18 C12 1.508(5) . ?
C13 C4 1.431(6) . ?
C13 C3 1.430(5) . ?
C7 C8 1.413(4) . ?
C7 C6 1.424(4) . ?
C7 C10 1.506(5) . ?
C4 C5 1.502(6) . ?
C4 C1 1.411(5) . ?
C3 C15 1.507(6) . ?
C3 C2 1.414(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.417(5) . ?
C2 C17 1.504(4) . ?
C2 C1 1.424(4) . ?
C8 C11 1.503(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C1 H1 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ce1 Cl2 80.28(2) . 3_765 ?
C18 Ce1 Cl2 97.48(7) . 3_765 ?
C18 Ce1 Cl2 132.61(7) . . ?
C18 Ce1 C13 105.99(12) . . ?
C18 Ce1 C7 48.87(9) . . ?
C18 Ce1 C4 135.88(11) . . ?
C18 Ce1 C3 91.48(11) . . ?
C18 Ce1 C2 107.81(10) . . ?
C18 Ce1 C8 49.58(9) . . ?
C18 Ce1 C6 29.67(10) . . ?
C13 Ce1 Cl2 110.56(9) . . ?
C13 Ce1 Cl2 131.29(9) . 3_765 ?
C13 Ce1 C7 121.47(11) . . ?
C13 Ce1 C3 29.78(11) . . ?
C13 Ce1 C6 131.91(12) . . ?
C7 Ce1 Cl2 106.23(6) . 3_765 ?
C7 Ce1 Cl2 85.94(6) . . ?
C4 Ce1 Cl2 113.22(8) . 3_765 ?
C4 Ce1 Cl2 85.08(8) . . ?
C4 Ce1 C13 29.93(12) . . ?
C4 Ce1 C7 137.26(10) . . ?
C4 Ce1 C3 49.31(11) . . ?
C4 Ce1 C8 112.51(10) . . ?
C4 Ce1 C6 159.88(10) . . ?
C3 Ce1 Cl2 110.10(8) . 3_765 ?
C3 Ce1 Cl2 134.10(8) . . ?
C3 Ce1 C7 129.03(10) . . ?
C3 Ce1 C6 121.14(11) . . ?
C9 Ce1 Cl2 129.31(8) . . ?
C9 Ce1 Cl2 127.68(8) . 3_765 ?
C9 Ce1 C18 30.21(10) . . ?
C9 Ce1 C13 83.02(11) . . ?
C9 Ce1 C7 48.75(9) . . ?
C9 Ce1 C4 111.59(10) . . ?
C9 Ce1 C3 80.60(10) . . ?
C9 Ce1 C2 107.11(10) . . ?
C9 Ce1 C8 30.05(10) . . ?
C9 Ce1 C6 48.97(9) . . ?
C9 Ce1 C1 128.91(9) . . ?
C2 Ce1 Cl2 83.25(7) . 3_765 ?
C2 Ce1 Cl2 118.72(7) . . ?
C2 Ce1 C13 49.26(11) . . ?
C2 Ce1 C7 155.06(9) . . ?
C2 Ce1 C4 49.58(10) . . ?
C2 Ce1 C3 29.66(10) . . ?
C2 Ce1 C8 132.16(9) . . ?
C2 Ce1 C6 133.62(9) . . ?
C8 Ce1 Cl2 134.04(7) . 3_765 ?
C8 Ce1 Cl2 99.31(7) . . ?
C8 Ce1 C13 92.31(11) . . ?
C8 Ce1 C7 29.27(9) . . ?
C8 Ce1 C3 102.72(11) . . ?
C8 Ce1 C6 48.70(9) . . ?
C6 Ce1 Cl2 103.65(7) . . ?
C6 Ce1 Cl2 86.34(7) . 3_765 ?
C6 Ce1 C7 29.25(9) . . ?
C1 Ce1 Cl2 85.00(7) . 3_765 ?
C1 Ce1 Cl2 89.51(7) . . ?
C1 Ce1 C18 137.74(10) . . ?
C1 Ce1 C13 49.30(11) . . ?
C1 Ce1 C7 166.95(9) . . ?
C1 Ce1 C4 29.88(10) . . ?
C1 Ce1 C3 49.31(10) . . ?
C1 Ce1 C2 30.27(9) . . ?
C1 Ce1 C8 140.81(9) . . ?
C1 Ce1 C6 162.78(9) . . ?
Ce1 Cl2 Ce1 99.72(2) . 3_765 ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C6 C19 H19A 109.5 . . ?
C6 C19 H19B 109.5 . . ?
C6 C19 H19C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
C9 C18 Ce1 74.2(2) . . ?
C9 C18 C6 107.8(3) . . ?
C9 C18 C12 126.7(3) . . ?
C6 C18 Ce1 78.81(18) . . ?
C6 C18 C12 125.5(3) . . ?
C12 C18 Ce1 114.2(2) . . ?
C14 C13 Ce1 122.6(2) . . ?
C4 C13 Ce1 74.11(18) . . ?
C4 C13 C14 125.3(3) . . ?
C3 C13 Ce1 75.14(17) . . ?
C3 C13 C14 126.5(4) . . ?
C3 C13 C4 107.8(4) . . ?
C8 C7 Ce1 72.67(17) . . ?
C8 C7 C6 108.2(3) . . ?
C8 C7 C10 124.7(3) . . ?
C6 C7 Ce1 74.83(17) . . ?
C6 C7 C10 126.9(3) . . ?
C10 C7 Ce1 123.0(2) . . ?
C13 C4 Ce1 75.96(18) . . ?
C13 C4 C5 124.9(4) . . ?
C5 C4 Ce1 117.7(2) . . ?
C1 C4 Ce1 73.33(18) . . ?
C1 C4 C13 107.5(3) . . ?
C1 C4 C5 127.5(4) . . ?
C13 C3 Ce1 75.08(17) . . ?
C13 C3 C15 125.2(4) . . ?
C15 C3 Ce1 124.6(2) . . ?
C2 C3 Ce1 73.42(18) . . ?
C2 C3 C13 108.0(3) . . ?
C2 C3 C15 126.2(4) . . ?
C3 C15 H15A 109.5 . . ?
C3 C15 H15B 109.5 . . ?
C3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Ce1 C9 H9 113.8 . . ?
C18 C9 Ce1 75.6(2) . . ?
C18 C9 H9 125.7 . . ?
C18 C9 C8 108.6(3) . . ?
C8 C9 Ce1 77.2(2) . . ?
C8 C9 H9 125.7 . . ?
C3 C2 Ce1 76.92(18) . . ?
C3 C2 C17 125.7(3) . . ?
C3 C2 C1 107.9(3) . . ?
C17 C2 Ce1 117.2(2) . . ?
C1 C2 Ce1 73.93(17) . . ?
C1 C2 C17 126.3(3) . . ?
C7 C8 Ce1 78.06(17) . . ?
C7 C8 C9 107.7(3) . . ?
C7 C8 C11 125.3(3) . . ?
C9 C8 Ce1 72.8(2) . . ?
C9 C8 C11 126.9(3) . . ?
C11 C8 Ce1 118.2(2) . . ?
C2 C17 H17A 109.5 . . ?
C2 C17 H17B 109.5 . . ?
C2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C6 Ce1 119.9(2) . . ?
C18 C6 Ce1 71.52(18) . . ?
C18 C6 C19 124.9(3) . . ?
C18 C6 C7 107.7(3) . . ?
C7 C6 Ce1 75.92(17) . . ?
C7 C6 C19 127.4(3) . . ?
C18 C12 H12A 109.5 . . ?
C18 C12 H12B 109.5 . . ?
C18 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Ce1 C1 H1 114.0 . . ?
C4 C1 Ce1 76.79(19) . . ?
C4 C1 C2 108.8(3) . . ?
C4 C1 H1 125.6 . . ?
C2 C1 Ce1 75.81(18) . . ?
C2 C1 H1 125.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 C18 C9 C8 70.8(3) . . . . ?
Ce1 C18 C6 C19 114.0(3) . . . . ?
Ce1 C18 C6 C7 -67.9(2) . . . . ?
Ce1 C13 C4 C5 114.1(3) . . . . ?
Ce1 C13 C4 C1 -67.1(2) . . . . ?
Ce1 C13 C3 C15 -122.0(3) . . . . ?
Ce1 C13 C3 C2 66.6(2) . . . . ?
Ce1 C7 C8 C9 -67.4(2) . . . . ?
Ce1 C7 C8 C11 116.2(3) . . . . ?
Ce1 C7 C6 C19 -117.0(3) . . . . ?
Ce1 C7 C6 C18 65.0(2) . . . . ?
Ce1 C4 C1 C2 -69.8(2) . . . . ?
Ce1 C3 C2 C17 -114.2(3) . . . . ?
Ce1 C3 C2 C1 68.1(2) . . . . ?
Ce1 C9 C8 C7 71.0(2) . . . . ?
Ce1 C9 C8 C11 -112.7(3) . . . . ?
Ce1 C2 C1 C4 70.4(2) . . . . ?
C14 C13 C4 Ce1 -119.0(3) . . . . ?
C14 C13 C4 C5 -4.9(5) . . . . ?
C14 C13 C4 C1 173.9(3) . . . . ?
C14 C13 C3 Ce1 119.8(3) . . . . ?
C14 C13 C3 C15 -2.2(5) . . . . ?
C14 C13 C3 C2 -173.6(3) . . . . ?
C18 C9 C8 Ce1 -69.8(3) . . . . ?
C18 C9 C8 C7 1.2(4) . . . . ?
C18 C9 C8 C11 177.6(3) . . . . ?
C13 C4 C1 Ce1 68.9(2) . . . . ?
C13 C4 C1 C2 -0.9(4) . . . . ?
C13 C3 C2 Ce1 -67.7(2) . . . . ?
C13 C3 C2 C17 178.1(3) . . . . ?
C13 C3 C2 C1 0.3(4) . . . . ?
C4 C13 C3 Ce1 -67.5(2) . . . . ?
C4 C13 C3 C15 170.5(3) . . . . ?
C4 C13 C3 C2 -0.9(4) . . . . ?
C3 C13 C4 Ce1 68.2(2) . . . . ?
C3 C13 C4 C5 -177.7(3) . . . . ?
C3 C13 C4 C1 1.1(4) . . . . ?
C3 C2 C1 Ce1 -70.1(2) . . . . ?
C3 C2 C1 C4 0.3(4) . . . . ?
C15 C3 C2 Ce1 121.0(3) . . . . ?
C15 C3 C2 C17 6.8(5) . . . . ?
C15 C3 C2 C1 -170.9(3) . . . . ?
C5 C4 C1 Ce1 -112.4(3) . . . . ?
C5 C4 C1 C2 177.8(3) . . . . ?
C9 C18 C6 Ce1 69.2(2) . . . . ?
C9 C18 C6 C19 -176.8(3) . . . . ?
C9 C18 C6 C7 1.3(4) . . . . ?
C8 C7 C6 Ce1 -65.6(2) . . . . ?
C8 C7 C6 C19 177.4(3) . . . . ?
C8 C7 C6 C18 -0.6(3) . . . . ?
C17 C2 C1 Ce1 112.2(3) . . . . ?
C17 C2 C1 C4 -177.4(3) . . . . ?
C6 C18 C9 Ce1 -72.4(2) . . . . ?
C6 C18 C9 C8 -1.6(4) . . . . ?
C6 C7 C8 Ce1 67.0(2) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C6 C7 C8 C11 -176.8(3) . . . . ?
C12 C18 C9 Ce1 108.7(3) . . . . ?
C12 C18 C9 C8 179.5(3) . . . . ?
C12 C18 C6 Ce1 -111.8(3) . . . . ?
C12 C18 C6 C19 2.2(5) . . . . ?
C12 C18 C6 C7 -179.8(3) . . . . ?
C10 C7 C8 Ce1 -118.6(3) . . . . ?
C10 C7 C8 C9 174.1(3) . . . . ?
C10 C7 C8 C11 -2.4(5) . . . . ?
C10 C7 C6 Ce1 120.2(3) . . . . ?
C10 C7 C6 C19 3.1(5) . . . . ?
C10 C7 C6 C18 -174.9(3) . . . . ?

_olex2_submission_original_sample_id AND1014
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT974_and1014_0m          
;
PROBLEM: Check Calcd Negative Resid. Density on       Ce1      -1.58 eA-3  
RESPONSE: As cerium is a very heavy element, it is not unusual for there to be 
residual electron density at the metal
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pla21044_refinalized
_database_code_depnum_ccdc_archive 'CCDC 2121209'
loop_
_audit_author_name
_audit_author_address
'Amy Kynman'
;UC Berkeley
United States of America
;
_audit_update_record             
;
2022-01-04 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_audit_creation_date             2021-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        3-La
_chemical_formula_moiety         '2(C22 H34 Cl La O)'
_chemical_formula_sum            'C44 H68 Cl2 La2 O2'
_chemical_formula_weight         977.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'La C25 H25 Cl'
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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   11.3760(4)
_cell_length_b                   15.3980(7)
_cell_length_c                   12.4103(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.155(3)
_cell_angle_gamma                90
_cell_volume                     2173.44(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12724
_cell_measurement_temperature    99.99(14)
_cell_measurement_theta_max      74.0010
_cell_measurement_theta_min      4.5510
_shelx_estimated_absorpt_T_max   0.631
_shelx_estimated_absorpt_T_min   0.281
_exptl_absorpt_coefficient_mu    16.351
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -9 -2 0.0681
2 4 -7 0.0295
-2 -4 7 0.0295
-7 3 1 0.0157
7 -3 -1 0.0157
3 -2 -7 0.0365
-1 9 4 0.0212
-6 1 -5 0.0313

_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.031
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.3617 -9.1502 -1.8931 -0.4108 0.7558 0.5099
2.4449 3.9788 -6.9556 -0.1266 0.2343 -0.9639
-2.4449 -3.9788 6.9556 0.1266 -0.2343 0.9639
-7.0886 2.7048 0.7112 0.8942 0.3706 0.2513
7.0886 -2.7048 -0.7112 -0.8942 -0.3706 -0.2513
3.1615 -2.3020 -7.1087 -0.6153 0.4716 -0.6317
-1.2564 8.8327 3.5141 0.7818 -0.5999 -0.1700
-5.5279 1.0773 -5.1504 0.5081 0.8290 -0.2338

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1585
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40521
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.498
_diffrn_reflns_theta_min         4.577
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -28.00   0.50    3.05    --  -47.70 -70.00 -99.00  182
  2  ω    -68.00  25.00   0.50    3.05    --  -47.70  70.00  31.00  186
  3  ω    -24.00  68.00   0.50    3.05    --   47.70 -70.00 -99.00  184
  4  ω     28.00 120.00   0.50    3.05    --   47.70  70.00  31.00  184
  5  ω    -88.00 -13.00   0.50   10.00    --  -86.25  70.00  31.00  150
  6  ω   -159.00 -66.00   0.50   10.00    --  -86.25 -70.00 -99.00  186
  7  ω     88.00 178.00   0.50   10.00    --  107.75  70.00  31.00  180
  8  ω     35.00  90.00   0.50   10.00    --  107.75 -70.00 -99.00  110
  9  ω   -119.00 -82.00   0.50    3.05    --  -47.70 -57.00 -30.00   74
 10  ω    -63.00  25.00   0.50    3.05    --  -47.70  57.00-180.00  176
 11  ω   -119.00 -82.00   0.50    3.05    --  -47.70 -57.00 -60.00   74
 12  ω    -27.00  24.00   0.50    3.05    --   47.70 -19.00 -30.00  102
 13  ω     34.00  95.00   0.50    3.05    --   47.70-125.00 -90.00  122
 14  ω    -27.00  24.00   0.50    3.05    --   47.70 -19.00-180.00  102
 15  ω   -159.00-101.00   0.50   10.00    --  -86.25 -77.00 -30.00  116
 16  ω     35.00 106.00   0.50   10.00    --  107.75 -94.00   0.00  142
 17  ω     35.00  73.00   0.50   10.00    --  107.75 -61.00-180.00   76
 18  ω    101.00 178.00   0.50   10.00    --  107.75  77.00 -60.00  154
 19  ω     35.00 108.00   0.50   10.00    --  107.75-110.00  89.86  146
 20  ω     35.00 106.00   0.50   10.00    --  107.75 -94.00 -30.00  142
 21  ω     35.00 106.00   0.50   10.00    --  107.75 -97.00 -66.63  142
 22  ω     95.00 178.00   0.50   10.00    --  107.75  30.00-120.00  166
 23  ω     95.00 178.00   0.50   10.00    --  107.75 125.00  60.00  166
 24  ω     95.00 178.00   0.50   10.00    --  107.75  45.00   0.00  166
 25  ω     95.00 178.00   0.50   10.00    --  107.75 125.00  90.00  166
 26  ω     35.00 106.00   0.50   10.00    --  107.75 -94.00  30.00  142
 27  ω    101.00 178.00   0.50   10.00    --  107.75  77.00 -90.00  154
 28  ω     94.00 115.50   0.50   10.00    --  107.75  15.00-180.00   43
 29  ω     35.00  71.00   0.50   10.00    --  107.75-100.00 120.18   72
 30  ω     81.00 106.00   0.50   10.00    --  107.75-100.00 120.18   50
 31  ω     36.00  63.00   0.50   10.00    --  107.75 -94.00-150.00   54
 32  ω     65.00  91.00   0.50   10.00    --  107.75 -94.00-150.00   52
 33  ω     69.00 101.00   0.50   10.00    --  107.75-125.00 -30.00   64
 34  ω     43.00  72.00   0.50   10.00    --  107.75 -61.00-150.00   58
 35  ω     36.00  95.00   0.50   10.00    --  107.75-125.00  90.00  118
 36  ω     42.00  68.00   0.50   10.00    --  107.75 -61.00  90.00   52
 37  ω     56.00 106.00   0.50   10.00    --  107.75 -94.00-180.00  100
 38  ω     97.00 178.00   0.50   10.00    --  107.75  15.00 -90.00  162
 39  ω     99.00 145.00   0.50   10.00    --  107.75 125.00 120.00   92
 40  ω     38.00  64.00   0.50   10.00    --  107.75 -94.00-120.00   52
 41  ω     79.00 105.00   0.50   10.00    --  107.75 -94.00-120.00   52
 42  ω     96.00 167.00   0.50   10.00    --  107.75  15.00 -30.00  142
 43  ω     45.00 105.00   0.50   10.00    --  107.75 -94.00 150.00  120
 44  ω     40.00  72.00   0.50   10.00    --  107.75 -61.00-120.00   64
 45  ω     36.00  73.00   0.50   10.00    --  107.75 -61.00 150.00   74
 46  ω     75.00 107.00   0.50   10.00    --  107.75-105.00-106.36   64
 47  ω    123.00 149.00   0.50   10.00    --  107.75  77.00-180.00   52
 48  ω     61.00  87.00   0.50   10.00    --  107.75-125.00  30.00   52
 49  ω     36.00  72.00   0.50   10.00    --  107.75 -61.00  60.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0988245000
_diffrn_orient_matrix_UB_12      0.0660080000
_diffrn_orient_matrix_UB_13      0.0212235000
_diffrn_orient_matrix_UB_21      -0.0779717000
_diffrn_orient_matrix_UB_22      -0.0445631000
_diffrn_orient_matrix_UB_23      -0.0865879000
_diffrn_orient_matrix_UB_31      -0.0499449000
_diffrn_orient_matrix_UB_32      -0.0606889000
_diffrn_orient_matrix_UB_33      0.0863043000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3661
_reflns_number_total             4453
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.057
_refine_diff_density_min         -1.551
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.136
_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)+(0.0706P)²+2.8834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1422
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C1(H1)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C),
 C6(H6A,H6B,H6C), C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C7(H7A,H7B,H7C)
;
_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 0.43878(3) 0.37575(2) 0.39659(2) 0.03401(14) Uani 1 1 d . . . . .
Cl1 Cl 0.45045(12) 0.56103(11) 0.39486(10) 0.0389(3) Uani 1 1 d . . . . .
O1 O 0.4176(4) 0.2548(3) 0.5414(3) 0.0452(11) Uani 1 1 d . . . . .
C4 C 0.1812(5) 0.3564(4) 0.3928(5) 0.0369(14) Uani 1 1 d . . . . .
C10 C 0.5641(5) 0.3205(5) 0.2161(5) 0.0441(16) Uani 1 1 d . . . . .
H10 H 0.515320 0.305764 0.155819 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6785(5) 0.3971(4) 0.3338(5) 0.0363(14) Uani 1 1 d . . . . .
C5 C 0.2253(5) 0.2793(4) 0.3497(5) 0.0362(13) Uani 1 1 d . . . . .
C1 C 0.2778(5) 0.3000(4) 0.2507(5) 0.0395(15) Uani 1 1 d . . . . .
H1 H 0.314799 0.259840 0.204180 0.047 Uiso 1 1 calc R U . . .
C8 C 0.1002(6) 0.3609(5) 0.4876(5) 0.0471(17) Uani 1 1 d . . . . .
H8A H 0.136284 0.330442 0.549223 0.071 Uiso 1 1 calc R U . . .
H8B H 0.024974 0.333469 0.468376 0.071 Uiso 1 1 calc R U . . .
H8C H 0.086857 0.421829 0.506839 0.071 Uiso 1 1 calc R U . . .
C17 C 0.7544(6) 0.4677(5) 0.3817(5) 0.0452(16) Uani 1 1 d . . . . .
H17A H 0.744922 0.520832 0.339001 0.068 Uiso 1 1 calc R U . . .
H17B H 0.836865 0.449369 0.381523 0.068 Uiso 1 1 calc R U . . .
H17C H 0.730784 0.478837 0.455983 0.068 Uiso 1 1 calc R U . . .
C2 C 0.2660(6) 0.3908(4) 0.2322(5) 0.0419(16) Uani 1 1 d . . . . .
C14 C 0.6130(5) 0.4029(5) 0.2362(5) 0.0399(15) Uani 1 1 d . . . . .
C9 C 0.2078(6) 0.1892(5) 0.3928(5) 0.0464(16) Uani 1 1 d . . . . .
H9A H 0.273934 0.152345 0.372155 0.070 Uiso 1 1 calc R U . . .
H9B H 0.134469 0.165006 0.362879 0.070 Uiso 1 1 calc R U . . .
H9C H 0.203682 0.191319 0.471578 0.070 Uiso 1 1 calc R U . . .
C3 C 0.2043(5) 0.4255(4) 0.3205(5) 0.0371(14) Uani 1 1 d . . . . .
C16 C 0.7347(6) 0.2761(6) 0.4726(5) 0.0518(18) Uani 1 1 d . . . . .
H16A H 0.689462 0.289747 0.536758 0.078 Uiso 1 1 calc R U . . .
H16B H 0.812556 0.303128 0.478813 0.078 Uiso 1 1 calc R U . . .
H16C H 0.743566 0.212999 0.466327 0.078 Uiso 1 1 calc R U . . .
C6 C 0.2994(6) 0.4393(5) 0.1324(5) 0.0465(16) Uani 1 1 d . . . . .
H6A H 0.340542 0.492928 0.152920 0.070 Uiso 1 1 calc R U . . .
H6B H 0.228242 0.453720 0.090267 0.070 Uiso 1 1 calc R U . . .
H6C H 0.351040 0.403058 0.089062 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6710(5) 0.3106(5) 0.3739(5) 0.0392(14) Uani 1 1 d . . . . .
C18 C 0.6083(6) 0.4796(5) 0.1614(5) 0.0509(18) Uani 1 1 d . . . . .
H18A H 0.566159 0.463513 0.094706 0.076 Uiso 1 1 calc R U . . .
H18B H 0.688505 0.497654 0.144527 0.076 Uiso 1 1 calc R U . . .
H18C H 0.567300 0.527727 0.196116 0.076 Uiso 1 1 calc R U . . .
C11 C 0.5987(6) 0.2627(4) 0.2999(5) 0.0406(14) Uani 1 1 d . . . . .
C15 C 0.5744(7) 0.1661(5) 0.3021(6) 0.0555(19) Uani 1 1 d . . . . .
H15A H 0.622752 0.138883 0.359010 0.083 Uiso 1 1 calc R U . . .
H15B H 0.593685 0.140589 0.232320 0.083 Uiso 1 1 calc R U . . .
H15C H 0.491091 0.156240 0.316512 0.083 Uiso 1 1 calc R U . . .
C7 C 0.1584(6) 0.5169(4) 0.3248(5) 0.0447(16) Uani 1 1 d . . . . .
H7A H 0.111921 0.524443 0.389728 0.067 Uiso 1 1 calc R U . . .
H7B H 0.108776 0.528244 0.260836 0.067 Uiso 1 1 calc R U . . .
H7C H 0.224572 0.557685 0.326474 0.067 Uiso 1 1 calc R U . . .
C19 C 0.3565(6) 0.2770(6) 0.6391(5) 0.0544(19) Uani 1 1 d . . . . .
H19A H 0.274700 0.255162 0.636085 0.065 Uiso 1 1 calc R U . . .
H19B H 0.354997 0.340752 0.649642 0.065 Uiso 1 1 calc R U . . .
C20 C 0.4253(7) 0.2339(7) 0.7275(6) 0.073(3) Uani 1 1 d . . . . .
H20A H 0.378453 0.227849 0.793485 0.088 Uiso 1 1 calc R U . . .
H20B H 0.498770 0.265774 0.744943 0.088 Uiso 1 1 calc R U . . .
C22 C 0.4716(7) 0.1687(6) 0.5609(6) 0.061(2) Uani 1 1 d . . . . .
H22A H 0.557003 0.170750 0.547381 0.073 Uiso 1 1 calc R U . . .
H22B H 0.435159 0.124583 0.512818 0.073 Uiso 1 1 calc R U . . .
C21 C 0.4500(7) 0.1468(7) 0.6771(7) 0.075(3) Uani 1 1 d . . . . .
H21A H 0.520084 0.119213 0.711127 0.090 Uiso 1 1 calc R U . . .
H21B H 0.381907 0.107242 0.683636 0.090 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 Cl1 2.8561(18) . ?
La1 O1 2.603(4) . ?
La1 C4 2.945(6) . ?
La1 C10 2.811(6) . ?
La1 C13 2.870(6) . ?
La1 C5 2.896(6) . ?
La1 C1 2.804(6) . ?
La1 C2 2.814(6) . ?
La1 C14 2.867(6) . ?
La1 C3 2.914(6) . ?
La1 C12 2.846(6) . ?
La1 C11 2.806(6) . ?
O1 C19 1.450(8) . ?
O1 C22 1.479(9) . ?
C4 C5 1.400(9) . ?
C4 C8 1.510(9) . ?
C4 C3 1.420(9) . ?
C10 H10 0.9500 . ?
C10 C14 1.406(10) . ?
C10 C11 1.418(9) . ?
C13 C17 1.503(9) . ?
C13 C14 1.412(8) . ?
C13 C12 1.426(9) . ?
C5 C1 1.413(9) . ?
C5 C9 1.503(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.423(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C2 C3 1.418(9) . ?
C2 C6 1.501(9) . ?
C14 C18 1.503(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C3 C7 1.502(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C12 1.507(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C12 C11 1.426(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C11 C15 1.513(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.491(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.509(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.506(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 La1 C4 98.46(13) . . ?
Cl1 La1 C13 80.72(14) . . ?
Cl1 La1 C5 123.35(13) . . ?
Cl1 La1 C14 79.41(15) . . ?
Cl1 La1 C3 77.13(14) . . ?
O1 La1 Cl1 136.46(10) . . ?
O1 La1 C4 80.38(16) . . ?
O1 La1 C10 112.88(18) . . ?
O1 La1 C13 111.79(16) . . ?
O1 La1 C5 71.52(15) . . ?
O1 La1 C1 94.58(17) . . ?
O1 La1 C2 119.11(17) . . ?
O1 La1 C14 131.18(17) . . ?
O1 La1 C3 108.37(16) . . ?
O1 La1 C12 85.12(16) . . ?
O1 La1 C11 85.47(17) . . ?
C10 La1 Cl1 105.79(16) . . ?
C10 La1 C4 118.50(18) . . ?
C10 La1 C13 47.04(18) . . ?
C10 La1 C5 96.96(19) . . ?
C10 La1 C2 78.76(19) . . ?
C10 La1 C14 28.7(2) . . ?
C10 La1 C3 107.28(17) . . ?
C10 La1 C12 47.73(17) . . ?
C13 La1 C4 163.30(17) . . ?
C13 La1 C5 143.30(17) . . ?
C13 La1 C3 138.61(17) . . ?
C5 La1 C4 27.72(18) . . ?
C5 La1 C3 46.47(18) . . ?
C1 La1 Cl1 116.15(14) . . ?
C1 La1 C4 46.43(18) . . ?
C1 La1 C10 72.22(19) . . ?
C1 La1 C13 118.96(18) . . ?
C1 La1 C5 28.64(17) . . ?
C1 La1 C2 29.34(18) . . ?
C1 La1 C14 93.67(18) . . ?
C1 La1 C3 47.03(19) . . ?
C1 La1 C12 112.64(18) . . ?
C1 La1 C11 83.47(19) . . ?
C2 La1 Cl1 86.82(14) . . ?
C2 La1 C4 46.88(19) . . ?
C2 La1 C13 116.56(18) . . ?
C2 La1 C5 47.59(18) . . ?
C2 La1 C14 88.11(19) . . ?
C2 La1 C3 28.61(18) . . ?
C2 La1 C12 126.40(18) . . ?
C14 La1 C4 134.83(17) . . ?
C14 La1 C13 28.49(16) . . ?
C14 La1 C5 121.58(17) . . ?
C14 La1 C3 112.18(18) . . ?
C3 La1 C4 28.04(18) . . ?
C12 La1 Cl1 107.95(15) . . ?
C12 La1 C4 152.67(19) . . ?
C12 La1 C13 28.89(18) . . ?
C12 La1 C5 125.15(19) . . ?
C12 La1 C14 47.67(18) . . ?
C12 La1 C3 154.99(17) . . ?
C11 La1 Cl1 125.88(14) . . ?
C11 La1 C4 125.75(18) . . ?
C11 La1 C10 29.25(19) . . ?
C11 La1 C13 47.71(18) . . ?
C11 La1 C5 98.29(18) . . ?
C11 La1 C2 100.97(19) . . ?
C11 La1 C14 48.0(2) . . ?
C11 La1 C3 128.45(18) . . ?
C11 La1 C12 29.22(18) . . ?
La1 Cl1 La1 109.54(5) . 3_666 ?
C19 O1 La1 117.4(4) . . ?
C19 O1 C22 106.2(5) . . ?
C22 O1 La1 135.3(4) . . ?
C5 C4 La1 74.2(3) . . ?
C5 C4 C8 124.5(6) . . ?
C5 C4 C3 108.7(6) . . ?
C8 C4 La1 127.2(4) . . ?
C3 C4 La1 74.8(3) . . ?
C3 C4 C8 125.6(6) . . ?
La1 C10 H10 113.8 . . ?
C14 C10 La1 77.9(4) . . ?
C14 C10 H10 125.3 . . ?
C14 C10 C11 109.5(6) . . ?
C11 C10 La1 75.2(3) . . ?
C11 C10 H10 125.3 . . ?
C17 C13 La1 121.1(4) . . ?
C14 C13 La1 75.6(4) . . ?
C14 C13 C17 125.7(6) . . ?
C14 C13 C12 108.9(6) . . ?
C12 C13 La1 74.6(3) . . ?
C12 C13 C17 125.1(5) . . ?
C4 C5 La1 78.1(4) . . ?
C4 C5 C1 107.6(6) . . ?
C4 C5 C9 126.6(6) . . ?
C1 C5 La1 72.1(3) . . ?
C1 C5 C9 125.4(6) . . ?
C9 C5 La1 121.2(4) . . ?
La1 C1 H1 111.8 . . ?
C5 C1 La1 79.3(3) . . ?
C5 C1 H1 125.6 . . ?
C5 C1 C2 108.8(6) . . ?
C2 C1 La1 75.7(3) . . ?
C2 C1 H1 125.6 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 C2 La1 74.9(3) . . ?
C1 C2 C6 126.8(6) . . ?
C3 C2 La1 79.6(3) . . ?
C3 C2 C1 107.0(6) . . ?
C3 C2 C6 125.9(6) . . ?
C6 C2 La1 117.0(4) . . ?
C10 C14 La1 73.4(3) . . ?
C10 C14 C13 107.2(6) . . ?
C10 C14 C18 126.2(6) . . ?
C13 C14 La1 75.9(3) . . ?
C13 C14 C18 126.2(6) . . ?
C18 C14 La1 121.8(4) . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C3 La1 77.2(3) . . ?
C4 C3 C7 127.6(6) . . ?
C2 C3 La1 71.8(3) . . ?
C2 C3 C4 107.9(6) . . ?
C2 C3 C7 123.9(6) . . ?
C7 C3 La1 123.5(4) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C13 C12 La1 76.5(3) . . ?
C13 C12 C16 125.6(6) . . ?
C16 C12 La1 118.4(4) . . ?
C11 C12 La1 73.8(3) . . ?
C11 C12 C13 107.3(5) . . ?
C11 C12 C16 127.1(7) . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C11 La1 75.6(4) . . ?
C10 C11 C12 107.2(6) . . ?
C10 C11 C15 125.6(6) . . ?
C12 C11 La1 76.9(3) . . ?
C12 C11 C15 126.9(6) . . ?
C15 C11 La1 118.8(4) . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C19 H19A 110.8 . . ?
O1 C19 H19B 110.8 . . ?
O1 C19 C20 104.9(6) . . ?
H19A C19 H19B 108.8 . . ?
C20 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
C19 C20 H20A 111.6 . . ?
C19 C20 H20B 111.6 . . ?
C19 C20 C21 101.0(7) . . ?
H20A C20 H20B 109.4 . . ?
C21 C20 H20A 111.6 . . ?
C21 C20 H20B 111.6 . . ?
O1 C22 H22A 110.4 . . ?
O1 C22 H22B 110.4 . . ?
O1 C22 C21 106.4(7) . . ?
H22A C22 H22B 108.6 . . ?
C21 C22 H22A 110.4 . . ?
C21 C22 H22B 110.4 . . ?
C20 C21 H21A 111.1 . . ?
C20 C21 H21B 111.1 . . ?
C22 C21 C20 103.5(7) . . ?
C22 C21 H21A 111.1 . . ?
C22 C21 H21B 111.1 . . ?
H21A C21 H21B 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O1 C19 C20 -139.7(5) . . . . ?
La1 O1 C22 C21 161.5(5) . . . . ?
La1 C4 C5 C1 -66.6(4) . . . . ?
La1 C4 C5 C9 120.3(6) . . . . ?
La1 C4 C3 C2 65.8(4) . . . . ?
La1 C4 C3 C7 -122.6(6) . . . . ?
La1 C10 C14 C13 69.0(4) . . . . ?
La1 C10 C14 C18 -117.7(6) . . . . ?
La1 C10 C11 C12 -71.1(4) . . . . ?
La1 C10 C11 C15 115.3(6) . . . . ?
La1 C13 C14 C10 -67.3(4) . . . . ?
La1 C13 C14 C18 119.3(6) . . . . ?
La1 C13 C12 C16 -115.5(6) . . . . ?
La1 C13 C12 C11 68.0(4) . . . . ?
La1 C5 C1 C2 -70.8(4) . . . . ?
La1 C1 C2 C3 -73.9(4) . . . . ?
La1 C1 C2 C6 112.7(6) . . . . ?
La1 C2 C3 C4 -69.5(4) . . . . ?
La1 C2 C3 C7 118.6(6) . . . . ?
La1 C12 C11 C10 70.2(4) . . . . ?
La1 C12 C11 C15 -116.4(6) . . . . ?
O1 C19 C20 C21 -42.3(7) . . . . ?
O1 C22 C21 C20 -20.2(8) . . . . ?
C4 C5 C1 La1 70.7(4) . . . . ?
C4 C5 C1 C2 0.0(7) . . . . ?
C13 C12 C11 La1 -69.9(4) . . . . ?
C13 C12 C11 C10 0.3(7) . . . . ?
C13 C12 C11 C15 173.8(6) . . . . ?
C5 C4 C3 La1 -67.0(4) . . . . ?
C5 C4 C3 C2 -1.2(7) . . . . ?
C5 C4 C3 C7 170.4(6) . . . . ?
C5 C1 C2 La1 73.2(4) . . . . ?
C5 C1 C2 C3 -0.7(7) . . . . ?
C5 C1 C2 C6 -174.1(6) . . . . ?
C1 C2 C3 La1 70.6(4) . . . . ?
C1 C2 C3 C4 1.1(7) . . . . ?
C1 C2 C3 C7 -170.8(6) . . . . ?
C8 C4 C5 La1 -124.6(6) . . . . ?
C8 C4 C5 C1 168.8(6) . . . . ?
C8 C4 C5 C9 -4.4(10) . . . . ?
C8 C4 C3 La1 125.2(6) . . . . ?
C8 C4 C3 C2 -169.0(6) . . . . ?
C8 C4 C3 C7 2.6(10) . . . . ?
C17 C13 C14 La1 -118.2(6) . . . . ?
C17 C13 C14 C10 174.5(6) . . . . ?
C17 C13 C14 C18 1.1(10) . . . . ?
C17 C13 C12 La1 117.5(6) . . . . ?
C17 C13 C12 C16 2.0(10) . . . . ?
C17 C13 C12 C11 -174.5(6) . . . . ?
C14 C10 C11 La1 71.1(4) . . . . ?
C14 C10 C11 C12 0.0(7) . . . . ?
C14 C10 C11 C15 -173.6(6) . . . . ?
C14 C13 C12 La1 -68.5(4) . . . . ?
C14 C13 C12 C16 176.0(6) . . . . ?
C14 C13 C12 C11 -0.5(7) . . . . ?
C9 C5 C1 La1 -116.0(6) . . . . ?
C9 C5 C1 C2 173.2(6) . . . . ?
C3 C4 C5 La1 67.4(4) . . . . ?
C3 C4 C5 C1 0.7(7) . . . . ?
C3 C4 C5 C9 -172.4(5) . . . . ?
C16 C12 C11 La1 113.7(6) . . . . ?
C16 C12 C11 C10 -176.2(6) . . . . ?
C16 C12 C11 C15 -2.7(10) . . . . ?
C6 C2 C3 La1 -115.9(6) . . . . ?
C6 C2 C3 C4 174.6(6) . . . . ?
C6 C2 C3 C7 2.7(10) . . . . ?
C12 C13 C14 La1 67.8(4) . . . . ?
C12 C13 C14 C10 0.5(7) . . . . ?
C12 C13 C14 C18 -172.8(6) . . . . ?
C11 C10 C14 La1 -69.3(4) . . . . ?
C11 C10 C14 C13 -0.3(7) . . . . ?
C11 C10 C14 C18 173.0(6) . . . . ?
C19 O1 C22 C21 -5.8(8) . . . . ?
C19 C20 C21 C22 37.6(8) . . . . ?
C22 O1 C19 C20 30.3(8) . . . . ?

