# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_1-Ce
_database_code_depnum_ccdc_archive 'CCDC 1992248'
loop_
_audit_author_name
_audit_author_address
'Philip cobb'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-03-23 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_1-Ce                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02077 Ang.
RESPONSE: Low bond precision is due to the low quality of data.
;
# Added during the CSD deposition process: Monday 23 March 2020 02:30 PM
# end Validation Reply Form

_manchester_internal_diff_code   rdpm163
_manchester_internal_coll_client FO/JJL
_manchester_internal_coll_user   FO/JJL
_manchester_internal_coll_date   1/10/18
_manchester_internal_process_date 1/10/18
_manchester_internal_process_user FO/JJL
_manchester_internal_solution_date 1/10/18
_manchester_internal_solution_user FO/JJL
_manchester_internal_refinement_date 28/11/18
_manchester_internal_refinement_user JJL
_manchester_internal_validation_date 5/11/19
_manchester_internal_validation_user PJC
_manchester_internal_archive_date ?
_manchester_internal_archive_user ?
_refine_special_details          
;Twin law 0 0 1 0 1 0 -1 0 0 was used which refined to a BASF value of 0.027(2).

Chemically equivalent C-C bond and 1,2 distances in all Htp molecules were restrained 
to be approximately equal. The Htp molecules at P1 was restrained to be approximately flat.

Similarity thermal restraints were applied to the Htp molecule at P1

Hydrogen atoms of the BH4 were identified in the diff map.
The B-H bond and H-H distances of the BH4 molecule were restrained to approximately  
1.15 and 1.95 A respectively.,Twin
;
_audit_creation_date             2019-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Ce(Htp)2(BH4)]2'
_chemical_formula_moiety         'C48 H88 B2 Ce2 P4'
_chemical_formula_sum            'C48 H88 B2 Ce2 P4'
_chemical_formula_weight         1090.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         Ce2B4P4C48
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/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'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.647(3)
_cell_length_b                   12.9366(9)
_cell_length_c                   20.2887(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.935(10)
_cell_angle_gamma                90
_cell_volume                     5416.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1218
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.0830
_cell_measurement_theta_min      4.0010
_shelx_estimated_absorpt_T_max   0.347
_shelx_estimated_absorpt_T_min   0.209
_exptl_absorpt_coefficient_mu    14.134
_exptl_absorpt_correction_T_max  0.565
_exptl_absorpt_correction_T_min  0.244
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.7b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 8 0 0.0522
-2 -4 11 0.0555
12 -3 2 0.0522
-2 -7 -8 0.0666
3 8 -3 0.0601
-13 3 3 0.0274
0 3 13 0.0433
2 -5 -11 0.0547
5 0 -12 0.0604

_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.095
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
5.0001 8.0000 -0.0000 0.3296 0.9671 -0.0540
-2.0010 -3.9999 11.0000 0.6074 -0.7323 -0.1825
12.0002 -3.0000 2.0000 -0.0417 -0.0465 -0.9788
-1.9993 -7.0001 -8.0000 -0.8616 -0.5935 0.0087
3.0003 8.0000 -3.0000 0.1269 0.9861 0.1331
-13.0006 3.0001 3.0000 0.3979 -0.0987 0.9691
-0.0011 3.0001 12.9999 1.0466 0.0040 -0.0960
2.0010 -5.0001 -10.9999 -1.0020 -0.2082 -0.1488
5.0012 -0.0001 -11.9999 -0.8659 0.4167 -0.1580

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23912
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.003
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -11.00   1.00    1.50    --  -44.20 -57.00  30.00   80
  2  ω    -78.00   8.00   1.00    1.50    --  -44.20  57.00-120.00   86
  3  ω   -128.00  28.00   1.00    1.50    --  -44.20 -19.00  60.00  156
  4  ω   -133.00-104.00   1.00    1.50    --  -44.20 -57.00  30.00   29
  5  ω    -80.00  45.00   1.00    1.50    --  -44.20  76.00 -60.00  125
  6  ω    -71.00 -28.00   1.00    7.00    -- -110.00  76.00  30.00   43
  7  ω   -150.00 -37.00   1.00    7.00    -- -110.00  76.00-150.00  113
  8  ω   -193.00 -37.00   1.00    7.00    -- -110.00   0.00-180.00  156
  9  ω   -143.00 -49.00   1.00    7.00    -- -110.00  76.00 -90.00   94
 10  ω   -197.00 -80.00   1.00    7.00    -- -110.00 -57.00 -30.00  117
 11  ω   -188.00 -31.00   1.00    7.00    -- -110.00  19.00 -30.00  157
 12  ω   -149.00 -75.00   1.00    7.00    -- -110.00  76.00  30.00   74
 13  ω   -148.00 -21.00   1.00    7.00    -- -110.00  76.00 120.00  127
 14  ω   -150.00 -24.00   1.00    7.00    -- -110.00  76.00  60.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0042474000
_diffrn_orient_matrix_UB_12      0.0438503000
_diffrn_orient_matrix_UB_13      0.0703902000
_diffrn_orient_matrix_UB_21      0.0262139000
_diffrn_orient_matrix_UB_22      0.1044990000
_diffrn_orient_matrix_UB_23      -0.0238042000
_diffrn_orient_matrix_UB_31      -0.0697111000
_diffrn_orient_matrix_UB_32      0.0368188000
_diffrn_orient_matrix_UB_33      -0.0158877000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3538
_reflns_number_total             4950
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.460
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4950
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0925
_refine_ls_restrained_S_all      1.083
_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)+(0.1355P)²+8.8064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2215
_refine_ls_wR_factor_ref         0.2417
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.974(2)
 0.026(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H,H,H,H) groups, All C(H,H,H) groups
3. Restrained distances
 B1-H1D = B1-H1B = B1-H1A = B1-H1C
 1.15 with sigma of 0.01
 H1D-H1B = H1D-H1C = H1A-H1B = H1A-H1D = H1C-H1B = H1C-H1A
 1.95 with sigma of 0.01
 C2-C1 \\sim C3-C2 \\sim C4-C3 \\sim C14-C13 \\sim C15-C14 \\sim C16-C15
 with sigma of 0.01
 C15-C13 \\sim C16-C14 \\sim C4-C2 \\sim C3-C1
 with sigma of 0.02
4. Restrained planarity
 P1, C1, C2, C3, C4
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
6.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C14(H14), C15(H15)
6.b Idealised Me refined as rotating group:
 C00M(H00A,H00B,H00C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.250000 0.78607(7) 0.500000 0.0642(4) Uani 1 2 d S T P . .
Ce2 Ce 0.250000 0.45136(7) 0.500000 0.0572(3) Uani 1 2 d S T P . .
P1 P 0.3496(3) 0.9608(3) 0.5098(2) 0.0879(13) Uani 1 1 d . . . . .
P2 P 0.10104(19) 0.4520(2) 0.47541(15) 0.0614(8) Uani 1 1 d . . . . .
C00M C 0.0808(10) 0.4434(15) 0.6280(7) 0.093(5) Uani 1 1 d . . . . .
H00A H 0.114771 0.495672 0.623901 0.139 Uiso 1 1 calc GR . . . .
H00B H 0.070612 0.435286 0.674556 0.139 Uiso 1 1 calc GR . . . .
H00C H 0.041819 0.465361 0.602882 0.139 Uiso 1 1 calc GR . . . .
C1 C 0.3447(7) 0.8910(9) 0.5833(7) 0.078(3) Uani 1 1 d D U . . .
C2 C 0.3700(6) 0.7965(8) 0.5714(5) 0.076(3) Uani 1 1 d D U . . .
H2 H 0.379446 0.747633 0.608689 0.091 Uiso 1 1 calc R . . . .
C3 C 0.3882(7) 0.7728(8) 0.5103(5) 0.078(3) Uani 1 1 d D U . . .
H3 H 0.412860 0.708695 0.499722 0.093 Uiso 1 1 calc R . . . .
C4 C 0.3836(7) 0.8558(9) 0.4693(6) 0.070(3) Uani 1 1 d D U . . .
C5 C 0.3262(10) 0.9348(12) 0.6522(7) 0.087(5) Uani 1 1 d . . . . .
C6 C 0.2783(15) 0.8711(16) 0.6862(11) 0.143(10) Uani 1 1 d . . . . .
H6A H 0.239508 0.862429 0.657551 0.215 Uiso 1 1 calc GR . . . .
H6B H 0.266440 0.905457 0.727169 0.215 Uiso 1 1 calc GR . . . .
H6C H 0.297077 0.803254 0.696537 0.215 Uiso 1 1 calc GR . . . .
C7 C 0.3922(14) 0.939(3) 0.6923(10) 0.170(13) Uani 1 1 d . . . . .
H7A H 0.402667 0.869941 0.709611 0.255 Uiso 1 1 calc GR . . . .
H7B H 0.388849 0.987612 0.729004 0.255 Uiso 1 1 calc GR . . . .
H7C H 0.426493 0.961636 0.663354 0.255 Uiso 1 1 calc GR . . . .
C8 C 0.3009(15) 1.0451(13) 0.6444(11) 0.137(10) Uani 1 1 d . . . . .
H8A H 0.323043 1.079169 0.608311 0.206 Uiso 1 1 calc GR . . . .
H8B H 0.309394 1.083349 0.685443 0.206 Uiso 1 1 calc GR . . . .
H8C H 0.254202 1.043542 0.634288 0.206 Uiso 1 1 calc GR . . . .
C9 C 0.4212(8) 0.8537(11) 0.4078(7) 0.078(4) Uani 1 1 d . . . . .
C10 C 0.4072(10) 0.7686(17) 0.3606(10) 0.113(7) Uani 1 1 d . . . . .
H10A H 0.412435 0.702083 0.383207 0.170 Uiso 1 1 calc GR . . . .
H10B H 0.437260 0.772466 0.324308 0.170 Uiso 1 1 calc GR . . . .
H10C H 0.362580 0.775053 0.342948 0.170 Uiso 1 1 calc GR . . . .
C11 C 0.4931(10) 0.8601(17) 0.4270(10) 0.111(7) Uani 1 1 d . . . . .
H11A H 0.501303 0.922676 0.453177 0.166 Uiso 1 1 calc GR . . . .
H11B H 0.518430 0.862477 0.387095 0.166 Uiso 1 1 calc GR . . . .
H11C H 0.505654 0.799165 0.453164 0.166 Uiso 1 1 calc GR . . . .
C12 C 0.4093(13) 0.9615(16) 0.3703(9) 0.114(7) Uani 1 1 d . . . . .
H12A H 0.363087 0.978877 0.370234 0.171 Uiso 1 1 calc GR . . . .
H12B H 0.423188 0.955466 0.324735 0.171 Uiso 1 1 calc GR . . . .
H12C H 0.434324 1.016016 0.392963 0.171 Uiso 1 1 calc GR . . . .
C13 C 0.1293(6) 0.3514(8) 0.5290(5) 0.063(3) Uani 1 1 d D . . . .
C14 C 0.1655(7) 0.2816(7) 0.4963(5) 0.071(4) Uani 1 1 d D . . . .
H14 H 0.177826 0.213011 0.515643 0.085 Uiso 1 1 calc R . . . .
C15 C 0.1738(7) 0.3048(8) 0.4317(5) 0.071(4) Uani 1 1 d D . . . .
H15 H 0.193163 0.254050 0.400793 0.085 Uiso 1 1 calc R . . . .
C16 C 0.1417(7) 0.3903(9) 0.4092(6) 0.066(3) Uani 1 1 d D . . . .
C17 C 0.1045(7) 0.3402(11) 0.6010(6) 0.064(3) Uani 1 1 d . . . . .
C18 C 0.0454(12) 0.2703(18) 0.5961(9) 0.120(8) Uani 1 1 d . . . . .
H18A H 0.007952 0.310032 0.579219 0.180 Uiso 1 1 calc GR . . . .
H18B H 0.036317 0.242923 0.639847 0.180 Uiso 1 1 calc GR . . . .
H18C H 0.053746 0.212927 0.566003 0.180 Uiso 1 1 calc GR . . . .
C19 C 0.1547(11) 0.2952(18) 0.6469(8) 0.116(7) Uani 1 1 d . . . . .
H19A H 0.163743 0.223862 0.633739 0.175 Uiso 1 1 calc GR . . . .
H19B H 0.138944 0.295832 0.691875 0.175 Uiso 1 1 calc GR . . . .
H19C H 0.194493 0.336261 0.645151 0.175 Uiso 1 1 calc GR . . . .
C20 C 0.1291(8) 0.4221(11) 0.3372(6) 0.071(4) Uani 1 1 d . . . . .
C21 C 0.0683(9) 0.3615(12) 0.3133(7) 0.086(5) Uani 1 1 d . . . . .
H21A H 0.075993 0.287293 0.319154 0.129 Uiso 1 1 calc GR . . . .
H21B H 0.059166 0.376356 0.266578 0.129 Uiso 1 1 calc GR . . . .
H21C H 0.031262 0.382561 0.339108 0.129 Uiso 1 1 calc GR . . . .
C22 C 0.1849(8) 0.3957(13) 0.2931(7) 0.083(4) Uani 1 1 d . . . . .
H22A H 0.194925 0.321870 0.296960 0.125 Uiso 1 1 calc GR . . . .
H22B H 0.223141 0.436282 0.306654 0.125 Uiso 1 1 calc GR . . . .
H22C H 0.172541 0.411986 0.247183 0.125 Uiso 1 1 calc GR . . . .
C23 C 0.1140(9) 0.5363(11) 0.3289(7) 0.079(4) Uani 1 1 d . . . . .
H23A H 0.092021 0.547794 0.285969 0.119 Uiso 1 1 calc GR . . . .
H23B H 0.154473 0.576023 0.331277 0.119 Uiso 1 1 calc GR . . . .
H23C H 0.085882 0.558892 0.364070 0.119 Uiso 1 1 calc GR . . . .
B1 B 0.2300(5) 0.6132(8) 0.5964(7) 0.049(3) Uani 1 1 d D . . . .
H1A H 0.197(3) 0.628(6) 0.548(2) 0.074 Uiso 1 1 d DR . . . .
H1B H 0.215(4) 0.534(3) 0.621(4) 0.074 Uiso 1 1 d DR . . . .
H1C H 0.2850(14) 0.608(6) 0.581(4) 0.074 Uiso 1 1 d DR . . . .
H1D H 0.224(4) 0.682(4) 0.634(3) 0.074 Uiso 1 1 d DR . . . .


_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 P1 3.058(5) 2_556 ?
Ce1 P1 3.058(5) . ?
Ce1 C1 2.881(12) 2_556 ?
Ce1 C1 2.881(12) . ?
Ce1 C2 2.831(11) 2_556 ?
Ce1 C2 2.831(11) . ?
Ce1 C3 2.859(14) 2_556 ?
Ce1 C3 2.859(14) . ?
Ce1 C4 2.988(14) . ?
Ce1 C4 2.988(14) 2_556 ?
Ce1 B1 3.008(13) . ?
Ce1 B1 3.008(13) 2_556 ?
Ce1 H1A 2.53(8) . ?
Ce2 P2 3.099(4) . ?
Ce2 P2 3.099(4) 2_556 ?
Ce2 C13 2.887(12) . ?
Ce2 C13 2.887(12) 2_556 ?
Ce2 C14 2.804(13) 2_556 ?
Ce2 C14 2.804(13) . ?
Ce2 C15 2.801(12) 2_556 ?
Ce2 C15 2.801(12) . ?
Ce2 C16 2.956(13) 2_556 ?
Ce2 C16 2.956(13) . ?
Ce2 B1 2.904(12) . ?
Ce2 B1 2.903(12) 2_556 ?
P1 C1 1.749(14) . ?
P1 C4 1.747(14) . ?
P2 C13 1.781(12) . ?
P2 C16 1.794(13) . ?
C00M H00A 0.9800 . ?
C00M H00B 0.9800 . ?
C00M H00C 0.9800 . ?
C00M C17 1.53(2) . ?
C1 C2 1.355(9) . ?
C1 C5 1.569(19) . ?
C2 H2 1.0000 . ?
C2 C3 1.342(9) . ?
C3 H3 1.0000 . ?
C3 C4 1.361(9) . ?
C4 C9 1.49(2) . ?
C5 C6 1.48(3) . ?
C5 C7 1.56(3) . ?
C5 C8 1.52(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.48(2) . ?
C9 C11 1.52(3) . ?
C9 C12 1.60(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.359(9) . ?
C13 C17 1.571(17) . ?
C14 H14 1.0000 . ?
C14 C15 1.361(9) . ?
C15 H15 1.0000 . ?
C15 C16 1.361(9) . ?
C16 C20 1.531(16) . ?
C17 C18 1.52(2) . ?
C17 C19 1.49(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.54(2) . ?
C20 C22 1.52(2) . ?
C20 C23 1.519(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
B1 H1A 1.187(9) . ?
B1 H1B 1.184(9) . ?
B1 H1C 1.186(9) . ?
B1 H1D 1.182(9) . ?

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
P1 Ce1 P1 84.64(18) . 2_556 ?
P1 Ce1 H1A 108.8(16) 2_556 . ?
P1 Ce1 H1A 150.5(6) . . ?
C1 Ce1 P1 34.1(3) 2_556 2_556 ?
C1 Ce1 P1 34.1(3) . . ?
C1 Ce1 P1 97.5(2) 2_556 . ?
C1 Ce1 P1 97.5(2) . 2_556 ?
C1 Ce1 C1 123.8(5) 2_556 . ?
C1 Ce1 C4 50.7(4) 2_556 2_556 ?
C1 Ce1 C4 110.4(3) . 2_556 ?
C1 Ce1 C4 110.4(4) 2_556 . ?
C1 Ce1 C4 50.7(4) . . ?
C1 Ce1 B1 94.3(3) 2_556 2_556 ?
C1 Ce1 B1 128.8(3) . 2_556 ?
C1 Ce1 B1 94.3(3) . . ?
C1 Ce1 B1 128.8(3) 2_556 . ?
C1 Ce1 H1A 108.3(9) 2_556 . ?
C1 Ce1 H1A 116.6(7) . . ?
C2 Ce1 P1 125.0(2) . 2_556 ?
C2 Ce1 P1 125.0(2) 2_556 . ?
C2 Ce1 P1 50.0(3) 2_556 2_556 ?
C2 Ce1 P1 50.0(3) . . ?
C2 Ce1 C1 27.4(2) . . ?
C2 Ce1 C1 147.4(4) . 2_556 ?
C2 Ce1 C1 147.4(4) 2_556 . ?
C2 Ce1 C1 27.4(2) 2_556 2_556 ?
C2 Ce1 C2 174.6(4) 2_556 . ?
C2 Ce1 C3 153.5(2) . 2_556 ?
C2 Ce1 C3 27.27(19) 2_556 2_556 ?
C2 Ce1 C3 153.5(2) 2_556 . ?
C2 Ce1 C3 27.27(19) . . ?
C2 Ce1 C4 45.1(3) . . ?
C2 Ce1 C4 45.1(3) 2_556 2_556 ?
C2 Ce1 C4 132.7(3) 2_556 . ?
C2 Ce1 C4 132.7(3) . 2_556 ?
C2 Ce1 B1 80.8(3) . . ?
C2 Ce1 B1 103.4(3) 2_556 . ?
C2 Ce1 B1 80.8(3) 2_556 2_556 ?
C2 Ce1 B1 103.4(3) . 2_556 ?
C2 Ce1 H1A 102.9(7) . . ?
C2 Ce1 H1A 81.6(8) 2_556 . ?
C3 Ce1 P1 135.8(2) . 2_556 ?
C3 Ce1 P1 135.8(2) 2_556 . ?
C3 Ce1 P1 51.1(2) . . ?
C3 Ce1 P1 51.1(2) 2_556 2_556 ?
C3 Ce1 C1 136.7(3) 2_556 . ?
C3 Ce1 C1 47.9(3) . . ?
C3 Ce1 C1 136.7(3) . 2_556 ?
C3 Ce1 C1 47.9(3) 2_556 2_556 ?
C3 Ce1 C3 173.1(4) . 2_556 ?
C3 Ce1 C4 26.8(2) . . ?
C3 Ce1 C4 158.3(3) . 2_556 ?
C3 Ce1 C4 26.8(2) 2_556 2_556 ?
C3 Ce1 C4 158.3(3) 2_556 . ?
C3 Ce1 B1 81.1(3) 2_556 . ?
C3 Ce1 B1 93.8(3) 2_556 2_556 ?
C3 Ce1 B1 81.1(3) . 2_556 ?
C3 Ce1 B1 93.8(3) . . ?
C3 Ce1 H1A 62.3(12) 2_556 . ?
C3 Ce1 H1A 111.5(13) . . ?
C4 Ce1 P1 112.7(3) 2_556 . ?
C4 Ce1 P1 33.6(3) 2_556 2_556 ?
C4 Ce1 P1 112.7(3) . 2_556 ?
C4 Ce1 P1 33.6(3) . . ?
C4 Ce1 C4 144.8(5) . 2_556 ?
C4 Ce1 B1 86.6(3) 2_556 . ?
C4 Ce1 B1 120.5(3) . . ?
C4 Ce1 B1 86.6(3) . 2_556 ?
C4 Ce1 B1 120.5(3) 2_556 2_556 ?
C4 Ce1 H1A 137.7(14) . . ?
C4 Ce1 H1A 75.4(17) 2_556 . ?
B1 Ce1 P1 119.0(3) 2_556 . ?
B1 Ce1 P1 127.9(2) 2_556 2_556 ?
B1 Ce1 P1 127.9(2) . . ?
B1 Ce1 P1 119.0(3) . 2_556 ?
B1 Ce1 B1 83.9(5) 2_556 . ?
B1 Ce1 H1A 22.7(5) . . ?
B1 Ce1 H1A 73.9(18) 2_556 . ?
P2 Ce2 P2 179.70(12) 2_556 . ?
C13 Ce2 P2 145.8(2) . 2_556 ?
C13 Ce2 P2 34.4(2) 2_556 2_556 ?
C13 Ce2 P2 34.4(2) . . ?
C13 Ce2 P2 145.8(2) 2_556 . ?
C13 Ce2 C13 126.8(4) . 2_556 ?
C13 Ce2 C16 50.7(3) . . ?
C13 Ce2 C16 50.7(3) 2_556 2_556 ?
C13 Ce2 C16 113.2(3) 2_556 . ?
C13 Ce2 C16 113.2(3) . 2_556 ?
C13 Ce2 B1 127.1(3) 2_556 . ?
C13 Ce2 B1 92.4(3) 2_556 2_556 ?
C13 Ce2 B1 92.5(3) . . ?
C13 Ce2 B1 127.1(3) . 2_556 ?
C14 Ce2 P2 52.0(3) 2_556 2_556 ?
C14 Ce2 P2 128.3(3) . 2_556 ?
C14 Ce2 P2 128.3(3) 2_556 . ?
C14 Ce2 P2 52.0(3) . . ?
C14 Ce2 C13 27.6(2) . . ?
C14 Ce2 C13 100.6(4) . 2_556 ?
C14 Ce2 C13 27.6(2) 2_556 2_556 ?
C14 Ce2 C13 100.6(4) 2_556 . ?
C14 Ce2 C14 76.9(5) . 2_556 ?
C14 Ce2 C16 105.3(3) . 2_556 ?
C14 Ce2 C16 105.3(3) 2_556 . ?
C14 Ce2 C16 46.9(3) . . ?
C14 Ce2 C16 46.9(3) 2_556 2_556 ?
C14 Ce2 B1 118.7(3) 2_556 2_556 ?
C14 Ce2 B1 130.5(3) . 2_556 ?
C14 Ce2 B1 130.5(3) 2_556 . ?
C14 Ce2 B1 118.7(3) . . ?
C15 Ce2 P2 128.3(3) . 2_556 ?
C15 Ce2 P2 128.3(3) 2_556 . ?
C15 Ce2 P2 52.0(3) . . ?
C15 Ce2 P2 52.0(3) 2_556 2_556 ?
C15 Ce2 C13 94.0(3) . 2_556 ?
C15 Ce2 C13 47.4(3) 2_556 2_556 ?
C15 Ce2 C13 94.0(3) 2_556 . ?
C15 Ce2 C13 47.4(3) . . ?
C15 Ce2 C14 79.7(4) . 2_556 ?
C15 Ce2 C14 28.1(2) 2_556 2_556 ?
C15 Ce2 C14 79.7(4) 2_556 . ?
C15 Ce2 C14 28.1(2) . . ?
C15 Ce2 C15 94.8(4) 2_556 . ?
C15 Ce2 C16 27.2(2) . . ?
C15 Ce2 C16 121.9(4) 2_556 . ?
C15 Ce2 C16 121.9(4) . 2_556 ?
C15 Ce2 C16 27.2(2) 2_556 2_556 ?
C15 Ce2 B1 104.2(3) . 2_556 ?
C15 Ce2 B1 137.0(3) 2_556 2_556 ?
C15 Ce2 B1 104.2(3) 2_556 . ?
C15 Ce2 B1 137.0(3) . . ?
C16 Ce2 P2 34.4(3) 2_556 2_556 ?
C16 Ce2 P2 145.8(3) . 2_556 ?
C16 Ce2 P2 145.8(3) 2_556 . ?
C16 Ce2 P2 34.4(3) . . ?
C16 Ce2 C16 149.0(4) 2_556 . ?
B1 Ce2 P2 93.0(2) 2_556 . ?
B1 Ce2 P2 86.8(2) 2_556 2_556 ?
B1 Ce2 P2 93.0(2) . 2_556 ?
B1 Ce2 P2 86.8(2) . . ?
B1 Ce2 C16 84.0(3) . 2_556 ?
B1 Ce2 C16 119.4(3) . . ?
B1 Ce2 C16 84.0(3) 2_556 . ?
B1 Ce2 C16 119.4(3) 2_556 2_556 ?
B1 Ce2 B1 87.7(5) 2_556 . ?
C1 P1 Ce1 67.4(4) . . ?
C4 P1 Ce1 71.0(4) . . ?
C4 P1 C1 92.0(6) . . ?
C13 P2 Ce2 66.3(4) . . ?
C13 P2 C16 88.9(5) . . ?
C16 P2 Ce2 68.5(4) . . ?
H00A C00M H00B 109.5 . . ?
H00A C00M H00C 109.5 . . ?
H00B C00M H00C 109.5 . . ?
C17 C00M H00A 109.5 . . ?
C17 C00M H00B 109.5 . . ?
C17 C00M H00C 109.5 . . ?
P1 C1 Ce1 78.5(4) . . ?
C2 C1 Ce1 74.2(6) . . ?
C2 C1 P1 106.3(8) . . ?
C2 C1 C5 126.4(12) . . ?
C5 C1 Ce1 120.8(10) . . ?
C5 C1 P1 126.6(9) . . ?
Ce1 C2 H2 120.1 . . ?
C1 C2 Ce1 78.3(6) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 Ce1 77.5(7) . . ?
C3 C2 C1 119.5(9) . . ?
C3 C2 H2 120.1 . . ?
Ce1 C3 H3 123.3 . . ?
C2 C3 Ce1 75.2(7) . . ?
C2 C3 H3 123.3 . . ?
C2 C3 C4 111.6(9) . . ?
C4 C3 Ce1 81.9(9) . . ?
C4 C3 H3 123.3 . . ?
P1 C4 Ce1 75.4(5) . . ?
C3 C4 Ce1 71.3(8) . . ?
C3 C4 P1 110.3(9) . . ?
C3 C4 C9 118.0(12) . . ?
C9 C4 Ce1 132.7(9) . . ?
C9 C4 P1 129.5(9) . . ?
C6 C5 C1 113.7(13) . . ?
C6 C5 C7 111.2(19) . . ?
C6 C5 C8 109.8(19) . . ?
C7 C5 C1 103.9(16) . . ?
C8 C5 C1 109.7(13) . . ?
C8 C5 C7 108.2(19) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 C11 108.3(12) . . ?
C4 C9 C12 107.8(13) . . ?
C10 C9 C4 117.4(15) . . ?
C10 C9 C11 111.9(15) . . ?
C10 C9 C12 108.4(15) . . ?
C11 C9 C12 101.9(16) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2 C13 Ce2 79.4(4) . . ?
C14 C13 Ce2 72.8(7) . . ?
C14 C13 P2 111.2(7) . . ?
C14 C13 C17 126.5(10) . . ?
C17 C13 Ce2 122.8(8) . . ?
C17 C13 P2 121.7(9) . . ?
Ce2 C14 H14 122.3 . . ?
C13 C14 Ce2 79.6(7) . . ?
C13 C14 H14 122.3 . . ?
C13 C14 C15 114.4(8) . . ?
C15 C14 Ce2 75.8(7) . . ?
C15 C14 H14 122.3 . . ?
Ce2 C15 H15 121.7 . . ?
C14 C15 Ce2 76.1(7) . . ?
C14 C15 H15 121.7 . . ?
C16 C15 Ce2 82.8(8) . . ?
C16 C15 C14 115.2(8) . . ?
C16 C15 H15 121.7 . . ?
P2 C16 Ce2 77.2(4) . . ?
C15 C16 Ce2 70.0(7) . . ?
C15 C16 P2 110.3(7) . . ?
C15 C16 C20 127.0(11) . . ?
C20 C16 Ce2 128.5(9) . . ?
C20 C16 P2 121.8(9) . . ?
C00M C17 C13 111.8(11) . . ?
C18 C17 C00M 106.1(15) . . ?
C18 C17 C13 106.3(11) . . ?
C19 C17 C00M 110.0(14) . . ?
C19 C17 C13 112.1(13) . . ?
C19 C17 C18 110.5(16) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 C21 105.9(11) . . ?
C22 C20 C16 113.2(13) . . ?
C22 C20 C21 109.0(12) . . ?
C23 C20 C16 113.2(11) . . ?
C23 C20 C21 107.3(14) . . ?
C23 C20 C22 108.0(12) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Ce1 B1 H1A 55(4) . . ?
Ce1 B1 H1B 164(4) . . ?
Ce1 B1 H1C 74(4) . . ?
Ce1 B1 H1D 83(4) . . ?
Ce2 B1 Ce1 94.2(4) . . ?
Ce2 B1 H1A 70(4) . . ?
Ce2 B1 H1B 73(4) . . ?
Ce2 B1 H1C 68(4) . . ?
Ce2 B1 H1D 177(4) . . ?
H1A B1 H1B 109.4(11) . . ?
H1A B1 H1C 109.1(10) . . ?
H1A B1 H1D 109.5(10) . . ?
H1B B1 H1C 109.5(10) . . ?
H1B B1 H1D 109.8(11) . . ?
H1C B1 H1D 109.5(11) . . ?

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 P1 C1 C2 69.6(7) . . . . ?
Ce1 P1 C1 C5 -120.0(14) . . . . ?
Ce1 P1 C4 C3 -63.3(10) . . . . ?
Ce1 P1 C4 C9 133.9(14) . . . . ?
Ce1 C1 C2 C3 68.3(10) . . . . ?
Ce1 C1 C5 C6 35(2) . . . . ?
Ce1 C1 C5 C7 155.7(14) . . . . ?
Ce1 C1 C5 C8 -88.9(17) . . . . ?
Ce1 C2 C3 C4 74.9(11) . . . . ?
Ce1 C3 C4 P1 65.9(8) . . . . ?
Ce1 C3 C4 C9 -129.1(12) . . . . ?
Ce1 C4 C9 C10 -30(2) . . . . ?
Ce1 C4 C9 C11 -158.3(11) . . . . ?
Ce1 C4 C9 C12 92.2(15) . . . . ?
Ce2 P2 C13 C14 -66.7(9) . . . . ?
Ce2 P2 C13 C17 122.1(10) . . . . ?
Ce2 P2 C16 C15 62.8(9) . . . . ?
Ce2 P2 C16 C20 -127.6(12) . . . . ?
Ce2 C13 C14 C15 -69.1(11) . . . . ?
Ce2 C13 C17 C00M 72.9(14) . . . . ?
Ce2 C13 C17 C18 -171.9(12) . . . . ?
Ce2 C13 C17 C19 -51.1(16) . . . . ?
Ce2 C14 C15 C16 -75.0(11) . . . . ?
Ce2 C15 C16 P2 -67.3(8) . . . . ?
Ce2 C15 C16 C20 123.8(14) . . . . ?
Ce2 C16 C20 C21 176.4(10) . . . . ?
Ce2 C16 C20 C22 57.0(15) . . . . ?
Ce2 C16 C20 C23 -66.4(16) . . . . ?
P1 C1 C2 Ce1 -72.6(6) . . . . ?
P1 C1 C2 C3 -4.4(13) . . . . ?
P1 C1 C5 C6 133.4(18) . . . . ?
P1 C1 C5 C7 -105.5(18) . . . . ?
P1 C1 C5 C8 10(2) . . . . ?
P1 C4 C9 C10 -138.9(14) . . . . ?
P1 C4 C9 C11 93.2(16) . . . . ?
P1 C4 C9 C12 -16.3(19) . . . . ?
P2 C13 C14 Ce2 70.9(7) . . . . ?
P2 C13 C14 C15 1.8(16) . . . . ?
P2 C13 C17 C00M -25.1(16) . . . . ?
P2 C13 C17 C18 90.1(15) . . . . ?
P2 C13 C17 C19 -149.1(13) . . . . ?
P2 C16 C20 C21 -84.4(14) . . . . ?
P2 C16 C20 C22 156.2(11) . . . . ?
P2 C16 C20 C23 32.8(18) . . . . ?
C1 P1 C4 Ce1 65.3(5) . . . . ?
C1 P1 C4 C3 2.0(11) . . . . ?
C1 P1 C4 C9 -160.8(14) . . . . ?
C1 C2 C3 Ce1 -68.7(9) . . . . ?
C1 C2 C3 C4 6.2(17) . . . . ?
C2 C1 C5 C6 -58(2) . . . . ?
C2 C1 C5 C7 63(2) . . . . ?
C2 C1 C5 C8 178.5(16) . . . . ?
C2 C3 C4 Ce1 -70.5(10) . . . . ?
C2 C3 C4 P1 -4.7(15) . . . . ?
C2 C3 C4 C9 160.4(12) . . . . ?
C3 C4 C9 C10 59(2) . . . . ?
C3 C4 C9 C11 -68.4(17) . . . . ?
C3 C4 C9 C12 -178.0(14) . . . . ?
C4 P1 C1 Ce1 -68.5(5) . . . . ?
C4 P1 C1 C2 1.1(8) . . . . ?
C4 P1 C1 C5 171.6(14) . . . . ?
C5 C1 C2 Ce1 116.9(14) . . . . ?
C5 C1 C2 C3 -174.8(15) . . . . ?
C13 P2 C16 Ce2 -64.8(4) . . . . ?
C13 P2 C16 C15 -2.1(11) . . . . ?
C13 P2 C16 C20 167.5(12) . . . . ?
C13 C14 C15 Ce2 71.4(11) . . . . ?
C13 C14 C15 C16 -3.6(19) . . . . ?
C14 C13 C17 C00M 165.1(14) . . . . ?
C14 C13 C17 C18 -79.6(18) . . . . ?
C14 C13 C17 C19 41(2) . . . . ?
C14 C15 C16 Ce2 70.9(11) . . . . ?
C14 C15 C16 P2 3.6(16) . . . . ?
C14 C15 C16 C20 -165.3(14) . . . . ?
C15 C16 C20 C21 83.3(18) . . . . ?
C15 C16 C20 C22 -36(2) . . . . ?
C15 C16 C20 C23 -159.4(15) . . . . ?
C16 P2 C13 Ce2 66.9(5) . . . . ?
C16 P2 C13 C14 0.2(11) . . . . ?
C16 P2 C13 C17 -171.0(11) . . . . ?
C17 C13 C14 Ce2 -118.4(12) . . . . ?
C17 C13 C14 C15 172.5(12) . . . . ?

_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_frame_time 0.5s
_manchester_internal_coll_frame_width 0.5
_manchester_internal_coll_type   custom
_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 2.128
_oxdiff_exptl_absorpt_empirical_full_min 0.517
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.974(2)
2 0.026(2)
_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_1-Sm
_database_code_depnum_ccdc_archive 'CCDC 1992251'
loop_
_audit_author_name
_audit_author_address
'Philip cobb'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-03-23 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_manchester_internal_diff_code   ldpm85
_manchester_internal_coll_client JJL
_manchester_internal_coll_user   JJL
_manchester_internal_coll_date   5/12/18
_manchester_internal_process_date 5/12/18
_manchester_internal_process_user JJL
_manchester_internal_solution_date 5/12/18
_manchester_internal_solution_user JJL
_manchester_internal_refinement_date 5/12/18
_manchester_internal_refinement_user JJL
_manchester_internal_validation_date 7/11/19
_manchester_internal_validation_user PJC
_manchester_internal_archive_date ?
_manchester_internal_archive_user ?
_refine_special_details          
;
The tert-butyl groups centred at C17 and C21 is disordered over two orientations. The 
occupancies of the two were allowed to freely refine, converging at a final ratio of 
0.75:0.25 and 0.81:0.19 respectively.
Chemically equivalent C-C bond distances and 1,2 and 1,3 C-C distances within all 
tert-butyl groups were restrained to be approximately equal.

Chemically equivalent 1,2 C-C distances in all Htp molecules were restrained to be 
approximately equal. Chemically equivalent C-C bond distances within all Htp molecules
were restrained to be approximately 1.39 A.

Hydrogen atoms of the BH4 were identified in the diff map.
The B-H bond distances within the BH4 fragments were restrained to be 
approximately 1.15 A. All chemically equivalent H-H distances within the BH4
molecule were refined to be approximately equal.

Enhanced rigid bond, and similarity thermal restraints were applied to all atoms within
all the Htp molecules to aid refinement.

;
_audit_creation_date             2019-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Sm(Htp)2(BH4)]2'
_chemical_formula_moiety         'C48 H88 B2 P4 Sm2'
_chemical_formula_sum            'C48 H88 B2 P4 Sm2'
_chemical_formula_weight         1111.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24BSmP2
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/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'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.4242(11)
_cell_length_b                   12.8734(9)
_cell_length_c                   20.6935(18)
_cell_angle_alpha                90
_cell_angle_beta                 94.177(7)
_cell_angle_gamma                90
_cell_volume                     5426.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2609
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      57.0130
_cell_measurement_theta_min      3.9760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.394
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.7b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 5 -6 0.0356
-9 6 -1 0.0739
1 -8 5 0.0290
11 2 6 0.0432
-10 -4 -6 0.0332
-3 4 12 0.0580
3 -4 -11 0.0255

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.086
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
9.0000 5.0000 -6.0000 0.5843 -0.3488 -0.7174
-9.0000 6.0000 -1.0000 -0.5956 0.3871 -0.6978
1.0000 -8.0000 5.0000 0.0789 -0.0542 1.0274
11.0001 2.0000 6.0000 0.9694 0.2520 -0.0360
-10.0001 -4.0000 -6.0000 -0.9244 -0.3617 0.2572
-2.9998 3.9999 12.0000 0.1182 1.0153 -0.0939
2.9998 -3.9999 -11.0000 -0.0948 -0.9507 0.1230

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13541
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         4.047
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  42.00   1.00    5.00    --   44.80  30.00   0.00   25
  2  ω    -40.00 -13.00   1.00    5.00    --   44.80  30.00   0.00   27
  3  ω    -45.00 131.00   1.00    5.00    --   44.80  10.00  90.00  176
  4  ω     83.00 128.00   1.00    5.00    --   44.80  30.00   0.00   45
  5  ω     91.00 155.00   1.00   10.00    --  108.00  50.00 -90.00   64
  6  ω     71.00 196.00   1.00   10.00    --  108.00  50.00   0.00  125
  7  ω     46.00  81.00   1.00   10.00    --  108.00  50.00 -90.00   35
  8  ω    129.00 193.00   1.00   10.00    --  108.00  10.00 120.00   64
  9  ω     77.00 103.00   1.00   10.00    --  108.00   0.00-180.00   26
 10  ω    124.00 152.00   1.00   10.00    --  108.00   0.00-180.00   28
 11  ω     19.00  71.00   1.00   10.00    --  108.00  40.00   0.00   52
 12  ω     88.00 191.00   1.00   10.00    --  108.00  40.00   0.00  103
 13  ω     19.00 113.00   1.00   10.00    --  108.00  10.00 120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0728276000
_diffrn_orient_matrix_UB_12      0.0138848000
_diffrn_orient_matrix_UB_13      0.0234265000
_diffrn_orient_matrix_UB_21      -0.0204507000
_diffrn_orient_matrix_UB_22      0.0446106000
_diffrn_orient_matrix_UB_23      0.0646255000
_diffrn_orient_matrix_UB_31      0.0008742000
_diffrn_orient_matrix_UB_32      -0.1101314000
_diffrn_orient_matrix_UB_33      0.0291019000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2640
_reflns_number_total             4784
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4784
_refine_ls_number_restraints     799
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0809
_refine_ls_restrained_S_all      1.039
_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)+(0.1357P)²+9.3267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2104
_refine_ls_wR_factor_ref         0.2508
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H,H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 C15-C14 = C16-C15 = C14-C13 = C2-C1 = C3-C2 = C4-C3
 1.39 with sigma of 0.01
 B1-H1A = B1-H1B = B1-H1D = B1-H1C
 1.15 with sigma of 0.02
 C17-C13 \\sim C21-C16 \\sim C5-C1 \\sim C9-C4
 with sigma of 0.02
 C20A-C17 \\sim C18A-C17 \\sim C18-C17 \\sim C20-C17 \\sim C19A-C17 \\sim
C19-C17 \\sim C23-C21 \\sim C24-
 C21 \\sim C22-C21 \\sim C9-C12 \\sim C9-C10 \\sim C9-C11 \\sim C8-C5 \\sim
C7-C5 \\sim C6-C5 \\sim C23A-C21 ~
 C22A-C21 \\sim C24A-C21
 with sigma of 0.02
 C8-C7 \\sim C7-C6 \\sim C8-C6 \\sim C12-C11 \\sim C11-C10 \\sim C12-C10 \\sim
C20A-C19A \\sim C20A-C18A ~
 C19A-C18A \\sim C20-C18 \\sim C20-C19 \\sim C19-C18 \\sim C23-C22 \\sim
C24-C22 \\sim C24-C23 \\sim C24A-
 C23A \\sim C24A-C22A \\sim C23A-C22A
 with sigma of 0.02
 H1D-H1A \\sim H1C-H1A \\sim H1A-H1B \\sim H1D-H1B \\sim H1C-H1B \\sim H1C-H1D
 with sigma of 0.02
 C4-C2 \\sim C3-C1 \\sim C15-C13 \\sim C16-C14
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C23 \\sim C22A \\sim C21 \\sim C24A \\sim C24 \\sim C23A \\sim C22 \\sim C16
\\sim C15 \\sim C14 \\sim P2 \\sim C13 \\sim C19 \\sim C20A \\sim C19A \\sim
C17 \\sim C18 \\sim C18A \\sim C20 \\sim C8 \\sim C5 \\sim C6 \\sim C7 \\sim
C12 \\sim C9 \\sim C10 \\sim C11 \\sim C4 \\sim C2 \\sim C3 \\sim C1 \\sim P1:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 P2, C23, C22A, C21, C24A, C24, C23A, C22, C16, C15, C14, P2, C13, C19, C20A,
 C19A, C17, C18, C18A, C20, C8, C5, C6, C7, C12, C9, C10, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
 Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(2)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C14(H14), C15(H15)
6.b Me refined with riding coordinates:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C22A(H22D,H22E,
 H22F), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F)
6.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F),
 C20A(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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
Sm1 Sm 0.250000 0.80112(7) 0.000000 0.0721(4) Uani 1 2 d S T P . .
Sm2 Sm 0.250000 0.45958(8) 0.000000 0.0832(4) Uani 1 2 d S T P . .
P1 P 0.27464(16) 0.7980(3) 0.1473(2) 0.0817(10) Uani 1 1 d . U . . .
P2 P 0.2614(3) 0.2888(4) 0.0999(3) 0.1284(17) Uani 1 1 d . U . . .
C1 C 0.2205(5) 0.8973(10) 0.1192(7) 0.084(3) Uani 1 1 d D U . . .
C2 C 0.2526(5) 0.9667(9) 0.0809(7) 0.084(3) Uani 1 1 d D U . . .
H2 H 0.233381 1.033787 0.067623 0.101 Uiso 1 1 calc R . . . .
C3 C 0.3181(5) 0.9449(9) 0.0762(7) 0.083(3) Uani 1 1 d D U . . .
H3 H 0.348254 0.994816 0.058503 0.099 Uiso 1 1 calc R . . . .
C4 C 0.3401(5) 0.8574(9) 0.1099(7) 0.082(3) Uani 1 1 d D U . . .
C5 C 0.1516(5) 0.9113(10) 0.1417(6) 0.095(3) Uani 1 1 d D U . . .
C6 C 0.1219(7) 0.8082(10) 0.1631(8) 0.119(5) Uani 1 1 d D U . . .
H6A H 0.113733 0.763784 0.126106 0.179 Uiso 1 1 calc GR . . . .
H6B H 0.081397 0.821596 0.182368 0.179 Uiso 1 1 calc GR . . . .
H6C H 0.152090 0.774697 0.194189 0.179 Uiso 1 1 calc GR . . . .
C7 C 0.1046(7) 0.9610(13) 0.0921(7) 0.129(5) Uani 1 1 d D U . . .
H7A H 0.121454 1.027353 0.080209 0.194 Uiso 1 1 calc GR . . . .
H7B H 0.062876 0.970124 0.109859 0.194 Uiso 1 1 calc GR . . . .
H7C H 0.099454 0.917290 0.054504 0.194 Uiso 1 1 calc GR . . . .
C8 C 0.1570(8) 0.9784(13) 0.2024(8) 0.137(6) Uani 1 1 d D U . . .
H8A H 0.179492 0.940448 0.237242 0.205 Uiso 1 1 calc GR . . . .
H8B H 0.113887 0.996758 0.214046 0.205 Uiso 1 1 calc GR . . . .
H8C H 0.181190 1.040431 0.194150 0.205 Uiso 1 1 calc GR . . . .
C9 C 0.4121(5) 0.8295(9) 0.1238(6) 0.090(3) Uani 1 1 d D U . . .
C10 C 0.4199(6) 0.7161(9) 0.1434(8) 0.107(4) Uani 1 1 d D U . . .
H10A H 0.389876 0.699961 0.175642 0.160 Uiso 1 1 calc GR . . . .
H10B H 0.464042 0.703948 0.160900 0.160 Uiso 1 1 calc GR . . . .
H10C H 0.410569 0.672674 0.106165 0.160 Uiso 1 1 calc GR . . . .
C11 C 0.4553(7) 0.8485(11) 0.0680(7) 0.106(4) Uani 1 1 d D U . . .
H11A H 0.438987 0.808844 0.031015 0.159 Uiso 1 1 calc GR . . . .
H11B H 0.499480 0.827682 0.080706 0.159 Uiso 1 1 calc GR . . . .
H11C H 0.454557 0.921060 0.057250 0.159 Uiso 1 1 calc GR . . . .
C12 C 0.4377(8) 0.8964(12) 0.1803(7) 0.116(5) Uani 1 1 d D U . . .
H12A H 0.457049 0.958387 0.164275 0.173 Uiso 1 1 calc GR . . . .
H12B H 0.470263 0.858491 0.206551 0.173 Uiso 1 1 calc GR . . . .
H12C H 0.402148 0.914748 0.205951 0.173 Uiso 1 1 calc GR . . . .
C13 C 0.2201(6) 0.3918(10) 0.1297(9) 0.107(3) Uani 1 1 d D U . . .
C14 C 0.2616(6) 0.4778(9) 0.1367(8) 0.111(3) Uani 1 1 d D U . . .
H14 H 0.251202 0.541117 0.160202 0.134 Uiso 1 1 calc R . . . .
C15 C 0.3213(5) 0.4528(9) 0.1210(7) 0.096(3) Uani 1 1 d D U . . .
H15 H 0.357104 0.502517 0.130092 0.115 Uiso 1 1 calc R . . . .
C16 C 0.3349(7) 0.3589(9) 0.0934(9) 0.103(3) Uani 1 1 d D U . . .
C17 C 0.1593(6) 0.3965(10) 0.1658(7) 0.110(3) Uani 1 1 d D U . . .
C21 C 0.4038(6) 0.3194(10) 0.0840(8) 0.113(3) Uani 1 1 d D U . . .
B1 B 0.1615(9) 0.6371(11) 0.0134(9) 0.086(5) Uani 1 1 d D . . . .
H1D H 0.141(3) 0.708(4) -0.015(4) 0.129 Uiso 1 1 d DR . . . .
H1A H 0.1998(7) 0.596(4) -0.015(2) 0.129 Uiso 1 1 d DR . . . .
H1B H 0.120(2) 0.581(4) 0.022(4) 0.129 Uiso 1 1 d DR . . . .
H1C H 0.185(3) 0.664(7) 0.062(2) 0.129 Uiso 1 1 d DR . . . .
C18 C 0.1229(10) 0.2894(12) 0.1557(12) 0.116(5) Uani 0.754(17) 1 d D U . A 1
H18A H 0.119272 0.272267 0.110412 0.174 Uiso 0.754(17) 1 calc GR . . A 1
H18B H 0.079783 0.294390 0.171123 0.174 Uiso 0.754(17) 1 calc GR . . A 1
H18C H 0.147313 0.236230 0.179320 0.174 Uiso 0.754(17) 1 calc GR . . A 1
C19 C 0.1778(11) 0.3984(17) 0.2384(8) 0.118(5) Uani 0.754(17) 1 d D U . A 1
H19A H 0.209697 0.345127 0.249196 0.177 Uiso 0.754(17) 1 calc GR . . A 1
H19B H 0.139402 0.386185 0.261422 0.177 Uiso 0.754(17) 1 calc GR . . A 1
H19C H 0.196076 0.464928 0.250423 0.177 Uiso 0.754(17) 1 calc GR . . A 1
C20 C 0.1090(10) 0.4776(13) 0.1481(11) 0.121(6) Uani 0.754(17) 1 d D U . A 1
H20A H 0.129839 0.544419 0.147277 0.182 Uiso 0.754(17) 1 calc GR . . A 1
H20B H 0.076673 0.478121 0.179497 0.182 Uiso 0.754(17) 1 calc GR . . A 1
H20C H 0.088164 0.462545 0.106045 0.182 Uiso 0.754(17) 1 calc GR . . A 1
C22 C 0.4018(10) 0.2113(12) 0.0543(11) 0.130(5) Uani 0.810(16) 1 d D U . B 1
H22A H 0.378495 0.165221 0.080922 0.196 Uiso 0.810(16) 1 calc R . . B 1
H22B H 0.379936 0.214157 0.011670 0.196 Uiso 0.810(16) 1 calc R . . B 1
H22C H 0.445829 0.186328 0.051509 0.196 Uiso 0.810(16) 1 calc R . . B 1
C23 C 0.4416(11) 0.3119(17) 0.1500(8) 0.132(6) Uani 0.810(16) 1 d D U . B 1
H23A H 0.418392 0.267320 0.177629 0.198 Uiso 0.810(16) 1 calc R . . B 1
H23B H 0.484463 0.283876 0.144922 0.198 Uiso 0.810(16) 1 calc R . . B 1
H23C H 0.445713 0.379867 0.168934 0.198 Uiso 0.810(16) 1 calc R . . B 1
C24 C 0.4407(10) 0.3896(14) 0.0410(11) 0.125(5) Uani 0.810(16) 1 d D U . B 1
H24A H 0.442594 0.458447 0.058908 0.187 Uiso 0.810(16) 1 calc R . . B 1
H24B H 0.484519 0.363638 0.038319 0.187 Uiso 0.810(16) 1 calc R . . B 1
H24C H 0.418626 0.391468 -0.001520 0.187 Uiso 0.810(16) 1 calc R . . B 1
C18A C 0.098(2) 0.365(4) 0.125(3) 0.117(7) Uani 0.246(17) 1 d D U . A 2
H18D H 0.088177 0.415722 0.091716 0.176 Uiso 0.246(17) 1 calc GR . . A 2
H18E H 0.061679 0.359773 0.151837 0.176 Uiso 0.246(17) 1 calc GR . . A 2
H18F H 0.104874 0.298489 0.105167 0.176 Uiso 0.246(17) 1 calc GR . . A 2
C19A C 0.167(3) 0.329(4) 0.2253(19) 0.113(6) Uani 0.246(17) 1 d D U . A 2
H19D H 0.158103 0.257750 0.213274 0.169 Uiso 0.246(17) 1 calc GR . . A 2
H19E H 0.135876 0.350558 0.255573 0.169 Uiso 0.246(17) 1 calc GR . . A 2
H19F H 0.210460 0.334836 0.245023 0.169 Uiso 0.246(17) 1 calc GR . . A 2
C20A C 0.1463(13) 0.5076(19) 0.189(2) 0.121(6) Uani 0.246(17) 1 d D U . A 2
H20D H 0.178125 0.525294 0.223900 0.182 Uiso 0.246(17) 1 calc GR . . A 2
H20E H 0.103052 0.511411 0.204240 0.182 Uiso 0.246(17) 1 calc GR . . A 2
H20F H 0.149769 0.555360 0.153964 0.182 Uiso 0.246(17) 1 calc GR . . A 2
C22A C 0.417(3) 0.226(4) 0.128(3) 0.124(7) Uani 0.190(16) 1 d D U . B 2
H22D H 0.408794 0.244031 0.171509 0.186 Uiso 0.190(16) 1 calc R . . B 2
H22E H 0.388856 0.169674 0.113382 0.186 Uiso 0.190(16) 1 calc R . . B 2
H22F H 0.462094 0.204947 0.126402 0.186 Uiso 0.190(16) 1 calc R . . B 2
C23A C 0.4539(13) 0.403(2) 0.105(4) 0.121(7) Uani 0.190(16) 1 d D U . B 2
H23D H 0.446553 0.425104 0.148484 0.181 Uiso 0.190(16) 1 calc R . . B 2
H23E H 0.497397 0.374825 0.104645 0.181 Uiso 0.190(16) 1 calc R . . B 2
H23F H 0.449197 0.460938 0.076319 0.181 Uiso 0.190(16) 1 calc R . . B 2
C24A C 0.418(4) 0.287(6) 0.0157(16) 0.127(7) Uani 0.190(16) 1 d D U . B 2
H24D H 0.409626 0.344689 -0.013257 0.190 Uiso 0.190(16) 1 calc R . . B 2
H24E H 0.462594 0.265615 0.015060 0.190 Uiso 0.190(16) 1 calc R . . B 2
H24F H 0.389355 0.230342 0.002040 0.190 Uiso 0.190(16) 1 calc R . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 P1 3.054(4) . ?
Sm1 P1 3.054(4) 2 ?
Sm1 C1 2.863(13) 2 ?
Sm1 C1 2.863(13) . ?
Sm1 C2 2.708(13) . ?
Sm1 C2 2.708(13) 2 ?
Sm1 C3 2.744(12) . ?
Sm1 C3 2.744(12) 2 ?
Sm1 C4 2.911(13) 2 ?
Sm1 C4 2.911(13) . ?
Sm1 B1 2.806(16) 2 ?
Sm1 B1 2.806(16) . ?
Sm1 H1D 2.53(7) . ?
Sm1 H1C 2.60(9) . ?
Sm2 P2 3.016(6) 2 ?
Sm2 P2 3.016(6) . ?
Sm2 C13 2.930(18) . ?
Sm2 C13 2.930(18) 2 ?
Sm2 C14 2.831(17) 2 ?
Sm2 C14 2.831(17) . ?
Sm2 C15 2.805(14) . ?
Sm2 C15 2.805(14) 2 ?
Sm2 C16 2.817(16) 2 ?
Sm2 C16 2.817(16) . ?
Sm2 B1 2.939(16) 2 ?
Sm2 B1 2.939(16) . ?
Sm2 H1A 2.05(4) . ?
Sm2 H1A 2.05(4) 2 ?
P1 C1 1.761(13) . ?
P1 C4 1.767(13) . ?
P2 C13 1.711(15) . ?
P2 C16 1.764(15) . ?
C1 C2 1.389(9) . ?
C1 C5 1.526(13) . ?
C2 H2 0.9800 . ?
C2 C3 1.377(9) . ?
C3 H3 0.9800 . ?
C3 C4 1.382(9) . ?
C4 C9 1.521(13) . ?
C5 C6 1.538(13) . ?
C5 C7 1.495(12) . ?
C5 C8 1.522(12) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.521(12) . ?
C9 C11 1.522(12) . ?
C9 C12 1.515(12) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.396(9) . ?
C13 C17 1.495(15) . ?
C14 H14 0.9800 . ?
C14 C15 1.324(9) . ?
C15 H15 0.9800 . ?
C15 C16 1.375(9) . ?
C16 C21 1.522(14) . ?
C17 C18 1.573(13) . ?
C17 C19 1.522(14) . ?
C17 C20 1.492(13) . ?
C17 C18A 1.519(15) . ?
C17 C19A 1.507(15) . ?
C17 C20A 1.539(14) . ?
C21 C22 1.520(13) . ?
C21 C23 1.521(13) . ?
C21 C24 1.508(13) . ?
C21 C22A 1.520(15) . ?
C21 C23A 1.526(15) . ?
C21 C24A 1.520(15) . ?
B1 H1D 1.15(2) . ?
B1 H1A 1.14(2) . ?
B1 H1B 1.14(2) . ?
B1 H1C 1.15(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Sm1 P1 178.48(14) 2 . ?
P1 Sm1 H1D 101.3(15) . . ?
P1 Sm1 H1D 77.9(16) 2 . ?
P1 Sm1 H1C 115.7(6) 2 . ?
P1 Sm1 H1C 63.2(6) . . ?
C1 Sm1 P1 34.4(3) 2 2 ?
C1 Sm1 P1 146.7(3) . 2 ?
C1 Sm1 P1 146.7(3) 2 . ?
C1 Sm1 P1 34.4(3) . . ?
C1 Sm1 C1 128.8(5) 2 . ?
C1 Sm1 C4 51.7(4) . . ?
C1 Sm1 C4 113.9(4) . 2 ?
C1 Sm1 C4 113.9(4) 2 . ?
C1 Sm1 C4 51.7(4) 2 2 ?
C1 Sm1 H1D 94.2(17) . . ?
C1 Sm1 H1D 109.7(14) 2 . ?
C1 Sm1 H1C 150.1(6) 2 . ?
C1 Sm1 H1C 73.7(9) . . ?
C2 Sm1 P1 53.0(3) 2 2 ?
C2 Sm1 P1 128.5(3) . 2 ?
C2 Sm1 P1 53.0(3) . . ?
C2 Sm1 P1 128.5(3) 2 . ?
C2 Sm1 C1 101.3(4) 2 . ?
C2 Sm1 C1 28.7(2) 2 2 ?
C2 Sm1 C1 28.7(2) . . ?
C2 Sm1 C1 101.3(4) . 2 ?
C2 Sm1 C2 76.2(5) 2 . ?
C2 Sm1 C3 29.3(2) . . ?
C2 Sm1 C3 79.1(4) . 2 ?
C2 Sm1 C3 79.1(4) 2 . ?
C2 Sm1 C3 29.3(2) 2 2 ?
C2 Sm1 C4 105.7(4) . 2 ?
C2 Sm1 C4 48.6(3) 2 2 ?
C2 Sm1 C4 48.6(3) . . ?
C2 Sm1 C4 105.7(4) 2 . ?
C2 Sm1 B1 132.0(4) . 2 ?
C2 Sm1 B1 121.0(4) . . ?
C2 Sm1 B1 121.0(4) 2 2 ?
C2 Sm1 B1 132.0(4) 2 . ?
C2 Sm1 H1D 115.3(16) . . ?
C2 Sm1 H1D 108.7(8) 2 . ?
C2 Sm1 H1C 102.4(9) . . ?
C2 Sm1 H1C 148.4(13) 2 . ?
C3 Sm1 P1 128.5(3) . 2 ?
C3 Sm1 P1 52.8(3) . . ?
C3 Sm1 P1 52.8(3) 2 2 ?
C3 Sm1 P1 128.5(3) 2 . ?
C3 Sm1 C1 94.3(4) 2 . ?
C3 Sm1 C1 48.9(3) 2 2 ?
C3 Sm1 C1 48.9(3) . . ?
C3 Sm1 C1 94.3(4) . 2 ?
C3 Sm1 C3 95.2(5) . 2 ?
C3 Sm1 C4 28.1(2) . . ?
C3 Sm1 C4 28.1(2) 2 2 ?
C3 Sm1 C4 123.1(4) . 2 ?
C3 Sm1 C4 123.1(4) 2 . ?
C3 Sm1 B1 105.2(4) . 2 ?
C3 Sm1 B1 105.2(4) 2 . ?
C3 Sm1 B1 138.9(5) . . ?
C3 Sm1 B1 138.9(5) 2 2 ?
C3 Sm1 H1D 81.1(6) 2 . ?
C3 Sm1 H1D 142.8(17) . . ?
C3 Sm1 H1C 119.2(13) 2 . ?
C3 Sm1 H1C 115.2(6) . . ?
C4 Sm1 P1 34.4(3) 2 2 ?
C4 Sm1 P1 146.3(3) 2 . ?
C4 Sm1 P1 146.3(3) . 2 ?
C4 Sm1 P1 34.4(3) . . ?
C4 Sm1 C4 151.2(4) 2 . ?
C4 Sm1 H1D 135.7(15) . . ?
C4 Sm1 H1D 61.4(10) 2 . ?
C4 Sm1 H1C 95.5(7) . . ?
C4 Sm1 H1C 103.9(10) 2 . ?
B1 Sm1 P1 87.2(4) . . ?
B1 Sm1 P1 91.6(4) . 2 ?
B1 Sm1 P1 87.2(4) 2 2 ?
B1 Sm1 P1 91.6(4) 2 . ?
B1 Sm1 C1 126.0(5) 2 . ?
B1 Sm1 C1 93.6(4) . . ?
B1 Sm1 C1 93.6(4) 2 2 ?
B1 Sm1 C1 126.0(4) . 2 ?
B1 Sm1 C4 119.0(4) 2 2 ?
B1 Sm1 C4 119.0(4) . . ?
B1 Sm1 C4 83.7(4) 2 . ?
B1 Sm1 C4 83.7(4) . 2 ?
B1 Sm1 B1 82.4(7) 2 . ?
B1 Sm1 H1D 101.4(11) 2 . ?
B1 Sm1 H1D 24.1(5) . . ?
B1 Sm1 H1C 83.9(16) 2 . ?
B1 Sm1 H1C 24.1(5) . . ?
H1D Sm1 H1C 42.6(8) . . ?
P2 Sm2 P2 86.4(2) 2 . ?
P2 Sm2 H1A 120.6(9) 2 . ?
P2 Sm2 H1A 120.6(9) . 2 ?
P2 Sm2 H1A 138.0(14) 2 2 ?
P2 Sm2 H1A 138.0(14) . . ?
C13 Sm2 P2 33.4(3) 2 2 ?
C13 Sm2 P2 113.6(3) . 2 ?
C13 Sm2 P2 33.4(3) . . ?
C13 Sm2 P2 113.6(3) 2 . ?
C13 Sm2 C13 145.3(5) 2 . ?
C13 Sm2 B1 88.5(4) 2 2 ?
C13 Sm2 B1 119.3(4) . 2 ?
C13 Sm2 B1 119.3(4) 2 . ?
C13 Sm2 B1 88.5(4) . . ?
C13 Sm2 H1A 105.1(14) . . ?
C13 Sm2 H1A 104.6(13) . 2 ?
C13 Sm2 H1A 104.6(13) 2 . ?
C13 Sm2 H1A 105.1(14) 2 2 ?
C14 Sm2 P2 51.6(3) 2 2 ?
C14 Sm2 P2 137.9(3) 2 . ?
C14 Sm2 P2 137.9(3) . 2 ?
C14 Sm2 P2 51.6(3) . . ?
C14 Sm2 C13 28.0(2) 2 2 ?
C14 Sm2 C13 28.0(2) . . ?
C14 Sm2 C13 158.8(3) 2 . ?
C14 Sm2 C13 158.8(3) . 2 ?
C14 Sm2 C14 170.5(5) 2 . ?
C14 Sm2 B1 91.3(4) 2 . ?
C14 Sm2 B1 91.3(4) . 2 ?
C14 Sm2 B1 81.3(4) . . ?
C14 Sm2 B1 81.3(4) 2 2 ?
C14 Sm2 H1A 94.9(12) . . ?
C14 Sm2 H1A 94.9(12) 2 2 ?
C14 Sm2 H1A 76.9(13) 2 . ?
C14 Sm2 H1A 76.9(13) . 2 ?
C15 Sm2 P2 126.8(3) . 2 ?
C15 Sm2 P2 126.8(3) 2 . ?
C15 Sm2 P2 49.9(3) 2 2 ?
C15 Sm2 P2 49.9(3) . . ?
C15 Sm2 C13 132.8(3) 2 . ?
C15 Sm2 C13 132.8(3) . 2 ?
C15 Sm2 C13 45.7(3) . . ?
C15 Sm2 C13 45.7(3) 2 2 ?
C15 Sm2 C14 27.2(2) 2 2 ?
C15 Sm2 C14 153.5(2) . 2 ?
C15 Sm2 C14 27.2(2) . . ?
C15 Sm2 C14 153.5(2) 2 . ?
C15 Sm2 C15 176.4(5) 2 . ?
C15 Sm2 C16 148.4(4) 2 . ?
C15 Sm2 C16 28.3(2) . . ?
C15 Sm2 C16 148.4(4) . 2 ?
C15 Sm2 C16 28.3(2) 2 2 ?
C15 Sm2 B1 102.8(4) 2 2 ?
C15 Sm2 B1 102.8(4) . . ?
C15 Sm2 B1 80.0(4) . 2 ?
C15 Sm2 B1 80.0(4) 2 . ?
C15 Sm2 H1A 112.6(9) . . ?
C15 Sm2 H1A 70.7(9) . 2 ?
C15 Sm2 H1A 112.6(9) 2 2 ?
C15 Sm2 H1A 70.7(9) 2 . ?
C16 Sm2 P2 35.0(3) 2 2 ?
C16 Sm2 P2 35.0(3) . . ?
C16 Sm2 P2 98.5(3) 2 . ?
C16 Sm2 P2 98.5(3) . 2 ?
C16 Sm2 C13 109.4(4) 2 . ?
C16 Sm2 C13 52.6(4) . . ?
C16 Sm2 C13 109.4(4) . 2 ?
C16 Sm2 C13 52.6(4) 2 2 ?
C16 Sm2 C14 49.5(3) . . ?
C16 Sm2 C14 136.6(4) 2 . ?
C16 Sm2 C14 49.5(3) 2 2 ?
C16 Sm2 C14 136.6(4) . 2 ?
C16 Sm2 C16 125.2(5) . 2 ?
C16 Sm2 B1 94.1(4) . 2 ?
C16 Sm2 B1 130.2(4) 2 2 ?
C16 Sm2 B1 94.1(4) 2 . ?
C16 Sm2 B1 130.2(4) . . ?
C16 Sm2 H1A 90.9(7) 2 . ?
C16 Sm2 H1A 90.9(7) . 2 ?
C16 Sm2 H1A 140.9(9) 2 2 ?
C16 Sm2 H1A 140.9(9) . . ?
B1 Sm2 P2 127.9(4) 2 . ?
B1 Sm2 P2 127.9(4) . 2 ?
B1 Sm2 P2 121.3(4) . . ?
B1 Sm2 P2 121.3(4) 2 2 ?
B1 Sm2 B1 77.9(7) 2 . ?
B1 Sm2 H1A 16.7(14) . . ?
B1 Sm2 H1A 16.7(14) 2 2 ?
B1 Sm2 H1A 67.8(12) . 2 ?
B1 Sm2 H1A 67.8(12) 2 . ?
H1A Sm2 H1A 61.6(16) . 2 ?
C1 P1 Sm1 66.8(5) . . ?
C1 P1 C4 91.0(6) . . ?
C4 P1 Sm1 68.4(4) . . ?
C13 P2 Sm2 70.5(6) . . ?
C13 P2 C16 94.4(6) . . ?
C16 P2 Sm2 66.3(6) . . ?
P1 C1 Sm1 78.7(4) . . ?
C2 C1 Sm1 69.5(7) . . ?
C2 C1 P1 110.2(7) . . ?
C2 C1 C5 125.6(11) . . ?
C5 C1 Sm1 124.8(9) . . ?
C5 C1 P1 123.8(9) . . ?
Sm1 C2 H2 122.1 . . ?
C1 C2 Sm1 81.8(8) . . ?
C1 C2 H2 122.1 . . ?
C3 C2 Sm1 76.8(7) . . ?
C3 C2 C1 114.2(8) . . ?
C3 C2 H2 122.1 . . ?
Sm1 C3 H3 122.2 . . ?
C2 C3 Sm1 73.9(7) . . ?
C2 C3 H3 122.2 . . ?
C2 C3 C4 114.4(8) . . ?
C4 C3 Sm1 82.7(7) . . ?
C4 C3 H3 122.2 . . ?
P1 C4 Sm1 77.2(4) . . ?
C3 C4 Sm1 69.2(7) . . ?
C3 C4 P1 110.2(7) . . ?
C3 C4 C9 124.2(10) . . ?
C9 C4 Sm1 129.5(9) . . ?
C9 C4 P1 124.5(9) . . ?
C1 C5 C6 112.1(11) . . ?
C7 C5 C1 113.6(11) . . ?
C7 C5 C6 108.7(9) . . ?
C7 C5 C8 109.2(10) . . ?
C8 C5 C1 107.8(11) . . ?
C8 C5 C6 105.0(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 C11 115.1(11) . . ?
C10 C9 C4 111.0(10) . . ?
C10 C9 C11 107.6(9) . . ?
C12 C9 C4 106.6(11) . . ?
C12 C9 C10 108.4(10) . . ?
C12 C9 C11 107.9(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2 C13 Sm2 76.1(6) . . ?
C14 C13 Sm2 72.1(10) . . ?
C14 C13 P2 109.9(9) . . ?
C14 C13 C17 115.9(12) . . ?
C17 C13 Sm2 133.0(11) . . ?
C17 C13 P2 131.4(10) . . ?
Sm2 C14 H14 124.0 . . ?
C13 C14 Sm2 79.9(10) . . ?
C13 C14 H14 124.0 . . ?
C15 C14 Sm2 75.3(9) . . ?
C15 C14 C13 110.2(9) . . ?
C15 C14 H14 124.0 . . ?
Sm2 C15 H15 118.9 . . ?
C14 C15 Sm2 77.5(9) . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.3(10) . . ?
C16 C15 Sm2 76.3(9) . . ?
C16 C15 H15 118.9 . . ?
P2 C16 Sm2 78.7(6) . . ?
C15 C16 Sm2 75.3(8) . . ?
C15 C16 P2 102.6(8) . . ?
C15 C16 C21 124.3(12) . . ?
C21 C16 Sm2 126.5(11) . . ?
C21 C16 P2 129.7(9) . . ?
C13 C17 C18 107.4(12) . . ?
C13 C17 C19 109.7(14) . . ?
C13 C17 C18A 113(3) . . ?
C13 C17 C19A 110(3) . . ?
C13 C17 C20A 111.3(13) . . ?
C19 C17 C18 103.1(10) . . ?
C20 C17 C13 119.1(14) . . ?
C20 C17 C18 105.7(10) . . ?
C20 C17 C19 110.4(11) . . ?
C18A C17 C20A 105.8(13) . . ?
C19A C17 C18A 109.2(14) . . ?
C19A C17 C20A 106.9(13) . . ?
C16 C21 C23A 109.5(16) . . ?
C22 C21 C16 111.1(13) . . ?
C22 C21 C23 107.6(10) . . ?
C23 C21 C16 108.6(14) . . ?
C24 C21 C16 112.5(13) . . ?
C24 C21 C22 108.1(11) . . ?
C24 C21 C23 108.9(11) . . ?
C22A C21 C16 108(3) . . ?
C22A C21 C23A 107.3(14) . . ?
C24A C21 C16 117(3) . . ?
C24A C21 C22A 107.5(14) . . ?
C24A C21 C23A 107.3(14) . . ?
Sm1 B1 Sm2 99.8(6) . . ?
Sm1 B1 H1D 64(3) . . ?
Sm1 B1 H1A 80(3) . . ?
Sm1 B1 H1B 170(3) . . ?
Sm1 B1 H1C 68(5) . . ?
Sm2 B1 H1D 140(3) . . ?
Sm2 B1 H1A 31(3) . . ?
Sm2 B1 H1B 90(3) . . ?
Sm2 B1 H1C 96(3) . . ?
H1D B1 H1A 109.7(18) . . ?
H1D B1 H1B 109.2(18) . . ?
H1D B1 H1C 109.0(18) . . ?
H1A B1 H1B 109.6(18) . . ?
H1A B1 H1C 109.6(18) . . ?
H1B B1 H1C 109.8(18) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C21 C22A H22D 109.5 . . ?
C21 C22A H22E 109.5 . . ?
C21 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21 C23A H23D 109.5 . . ?
C21 C23A H23E 109.5 . . ?
C21 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21 C24A H24D 109.5 . . ?
C21 C24A H24E 109.5 . . ?
C21 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 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
Sm1 P1 C1 C2 -63.0(9) . . . . ?
Sm1 P1 C1 C5 124.6(12) . . . . ?
Sm1 P1 C4 C3 61.9(9) . . . . ?
Sm1 P1 C4 C9 -129.5(12) . . . . ?
Sm1 C1 C2 C3 -71.5(11) . . . . ?
Sm1 C1 C5 C6 72.5(13) . . . . ?
Sm1 C1 C5 C7 -51.3(13) . . . . ?
Sm1 C1 C5 C8 -172.4(9) . . . . ?
Sm1 C2 C3 C4 -74.0(11) . . . . ?
Sm1 C3 C4 P1 -67.0(7) . . . . ?
Sm1 C3 C4 C9 124.4(13) . . . . ?
Sm1 C4 C9 C10 -73.0(13) . . . . ?
Sm1 C4 C9 C11 49.5(14) . . . . ?
Sm1 C4 C9 C12 169.1(9) . . . . ?
Sm2 P2 C13 C14 -64.7(12) . . . . ?
Sm2 P2 C13 C17 135.8(18) . . . . ?
Sm2 P2 C16 C15 72.0(10) . . . . ?
Sm2 P2 C16 C21 -128.4(17) . . . . ?
Sm2 C13 C14 C15 -70.1(13) . . . . ?
Sm2 C13 C17 C18 95.2(13) . . . . ?
Sm2 C13 C17 C19 -153.4(12) . . . . ?
Sm2 C13 C17 C20 -24.8(19) . . . . ?
Sm2 C13 C17 C18A 45(2) . . . . ?
Sm2 C13 C17 C19A 167(2) . . . . ?
Sm2 C13 C17 C20A -74(2) . . . . ?
Sm2 C14 C15 C16 -64.8(14) . . . . ?
Sm2 C15 C16 P2 -74.5(8) . . . . ?
Sm2 C15 C16 C21 124.4(16) . . . . ?
Sm2 C16 C21 C22 -84.9(14) . . . . ?
Sm2 C16 C21 C23 157.0(11) . . . . ?
Sm2 C16 C21 C24 36.4(17) . . . . ?
Sm2 C16 C21 C22A -150(3) . . . . ?
Sm2 C16 C21 C23A 93(3) . . . . ?
Sm2 C16 C21 C24A -29(3) . . . . ?
P1 C1 C2 Sm1 68.9(8) . . . . ?
P1 C1 C2 C3 -2.6(16) . . . . ?
P1 C1 C5 C6 -27.8(16) . . . . ?
P1 C1 C5 C7 -151.6(11) . . . . ?
P1 C1 C5 C8 87.3(13) . . . . ?
P1 C4 C9 C10 29.7(15) . . . . ?
P1 C4 C9 C11 152.2(10) . . . . ?
P1 C4 C9 C12 -88.2(13) . . . . ?
P2 C13 C14 Sm2 67.3(10) . . . . ?
P2 C13 C14 C15 -3(2) . . . . ?
P2 C13 C17 C18 -17(2) . . . . ?
P2 C13 C17 C19 94.2(18) . . . . ?
P2 C13 C17 C20 -137.2(16) . . . . ?
P2 C13 C17 C18A -68(3) . . . . ?
P2 C13 C17 C19A 55(3) . . . . ?
P2 C13 C17 C20A 173(2) . . . . ?
P2 C16 C21 C22 22(2) . . . . ?
P2 C16 C21 C23 -95.8(17) . . . . ?
P2 C16 C21 C24 143.6(15) . . . . ?
P2 C16 C21 C22A -43(3) . . . . ?
P2 C16 C21 C23A -160(3) . . . . ?
P2 C16 C21 C24A 78(4) . . . . ?
C1 P1 C4 Sm1 -64.5(5) . . . . ?
C1 P1 C4 C3 -2.6(11) . . . . ?
C1 P1 C4 C9 166.0(12) . . . . ?
C1 C2 C3 Sm1 74.6(11) . . . . ?
C1 C2 C3 C4 0.6(18) . . . . ?
C2 C1 C5 C6 160.9(13) . . . . ?
C2 C1 C5 C7 37.1(18) . . . . ?
C2 C1 C5 C8 -84.0(16) . . . . ?
C2 C3 C4 Sm1 68.6(10) . . . . ?
C2 C3 C4 P1 1.7(16) . . . . ?
C2 C3 C4 C9 -167.0(13) . . . . ?
C3 C4 C9 C10 -163.3(13) . . . . ?
C3 C4 C9 C11 -40.8(18) . . . . ?
C3 C4 C9 C12 78.8(16) . . . . ?
C4 P1 C1 Sm1 65.9(5) . . . . ?
C4 P1 C1 C2 2.9(11) . . . . ?
C4 P1 C1 C5 -169.5(12) . . . . ?
C5 C1 C2 Sm1 -118.8(13) . . . . ?
C5 C1 C2 C3 169.7(12) . . . . ?
C13 P2 C16 Sm2 -66.5(7) . . . . ?
C13 P2 C16 C15 5.5(13) . . . . ?
C13 P2 C16 C21 165.0(17) . . . . ?
C13 C14 C15 Sm2 73.2(14) . . . . ?
C13 C14 C15 C16 8(2) . . . . ?
C14 C13 C17 C18 -175.7(15) . . . . ?
C14 C13 C17 C19 -64.3(19) . . . . ?
C14 C13 C17 C20 64(2) . . . . ?
C14 C13 C17 C18A 134(3) . . . . ?
C14 C13 C17 C19A -104(3) . . . . ?
C14 C13 C17 C20A 15(3) . . . . ?
C14 C15 C16 Sm2 65.4(15) . . . . ?
C14 C15 C16 P2 -9(2) . . . . ?
C14 C15 C16 C21 -170.1(16) . . . . ?
C15 C16 C21 C22 178.0(16) . . . . ?
C15 C16 C21 C23 60(2) . . . . ?
C15 C16 C21 C24 -61(2) . . . . ?
C15 C16 C21 C22A 113(3) . . . . ?
C15 C16 C21 C23A -4(4) . . . . ?
C15 C16 C21 C24A -126(4) . . . . ?
C16 P2 C13 Sm2 63.0(7) . . . . ?
C16 P2 C13 C14 -1.7(15) . . . . ?
C16 P2 C13 C17 -161.2(17) . . . . ?
C17 C13 C14 Sm2 -129.7(14) . . . . ?
C17 C13 C14 C15 160.1(14) . . . . ?

_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_frame_time 3s
_manchester_internal_coll_frame_width 0.5
_manchester_internal_coll_type   custom
_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 2.315
_oxdiff_exptl_absorpt_empirical_full_min 0.477
_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_1-La
_database_code_depnum_ccdc_archive 'CCDC 1992249'
loop_
_audit_author_name
_audit_author_address
'Philip cobb'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-03-24 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;

_manchester_internal_diff_code   rdpm168
_manchester_internal_coll_client FO/JJL
_manchester_internal_coll_user   FO/JJL
_manchester_internal_coll_date   10/5/19
_manchester_internal_process_date 10/5/19
_manchester_internal_process_user JJL
_manchester_internal_solution_date 10/5/19
_manchester_internal_solution_user JJL
_manchester_internal_refinement_date 23/3/20
_manchester_internal_refinement_user FO/PJC
_manchester_internal_validation_date 23/3/20
_manchester_internal_validation_user PJC/FO
_manchester_internal_archive_date ?
_manchester_internal_archive_user ?
_refine_special_details          
;
The tert-butyl group centred at C5 is disordered over two orientations. The occupancies of 
the two were allowed to freely refine, converging at a final ratio of 0.80:0.20.
Similarity thermal restraints were applied to all atoms within disordered
components to aid refinement.
Chemically equivalent C-C bond distances and 1,2 and 1,3 C-C distances within all 
tert-butyl groups were restrained to be approximately equal.

Chemically equivalent 1,2 C-C distances in all Htp molecules were restrained to be 
approximately equal. Chemically equivalent C-C bond distances within the Htp molecule at 
P1 were restrained to be approximately 1.39 A.

Hydrogen atoms of the BH4 were identified in the diff map.
The B-H bond distances within the BH4 fragments were restrained to be 
approximately 1.15 A. All chemically equivalent H-H distances within the BH4
molecule were refined to be approximately equal. Additionally the two La centres were
refined anharmonically to account for residual electron density identified in the
electron density map. 

Global enhanced rigid bond restraints were applied to all atoms in the structure.
;

# start Validation Reply Form
_vrf_PLAT973_1-La                
;
PROBLEM: Check Calcd Positive Resid. Density on       La2       3.83 eA-3  
RESPONSE: Residual density is close to lanthanum and of no chemical
significance and is present despite applying the correct absorption
correction.
;
_vrf_PLAT926_1-La                
;
PROBLEM: Reported and Calculated   R1 Differ by .........    -0.0148 Check 
RESPONSE: This is a spurious error due to the differnt refinement engine used 
(olex2 refine).
;
_vrf_PLAT927_1-La                
;
PROBLEM: Reported and Calculated  wR2 Differ by .........    -0.0262 Check 
RESPONSE: This is a spurious error due to the differnt refinement engine used 
(olex2 refine).
;
_vrf_PLAT971_1-La                
;
PROBLEM: Check Calcd Resid. Dens.  1.94A   From La1             3.28 eA-3  
RESPONSE: Residual density is close to lanthanum and of no chemical
significance and is present despite applying the correct absorption
correction.
;

_audit_creation_date             2020-03-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_chemical_name_systematic        '[La(Htp)2(BH4)]2'
_chemical_formula_moiety         'C48 H88 B2 La2 P4'
_chemical_formula_sum            'C48 H88 B2 La2 P4'
_chemical_formula_weight         1088.588
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00963 0.00408 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
La -1.32533 9.78168 20.57800 19.59900 11.37270 3.28719 2.94817 0.24448 18.77260
133.12399 2.14678001404
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-C 2yc (x+z,y,-x)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,-z
3 -x,-y,-z
4 x-1/2,-y,z
5 x+1/2,y+1/2,z+1/2
6 -x+1,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z+1/2
8 x,-y+1/2,z+1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   20.7897(10)
_cell_length_b                   12.9165(4)
_cell_length_c                   20.3007(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.015(4)
_cell_angle_gamma                90
_cell_volume                     5448.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2023
_cell_measurement_temperature    159(2)
_cell_measurement_theta_max      58.6420
_cell_measurement_theta_min      4.0110
_exptl_absorpt_coefficient_mu    13.257
_exptl_absorpt_correction_T_max  0.672
_exptl_absorpt_correction_T_min  0.259
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.7b (Rigaku Oxford Diffraction, 2018)
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_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             2244.616
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 4 -6 0.0710
-10 -3 8 0.0126
7 -6 -6 0.0469
-9 6 5 0.0486
13 3 2 0.0752
-12 -3 -3 0.0467
-2 0 13 0.0491
2 1 -13 0.0523

_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.087
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.9977
_diffrn_reflns_Laue_measured_fraction_max 0.9977
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15175
_diffrn_reflns_point_group_measured_fraction_full 0.9977
_diffrn_reflns_point_group_measured_fraction_max 0.9977
_diffrn_reflns_theta_full        66.5998
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         4.03
_diffrn_ambient_temperature      159(2)
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  26.00   0.50    1.50    --  -44.30  39.00  99.00  118
  2  ω   -133.00  -7.00   0.50    1.50    --  -44.30 -39.00 -55.00  252
  3  ω   -164.00-113.00   0.50    1.50    -- -110.00 -39.00 -55.00  102
  4  ω   -105.00 -30.00   0.50    1.50    -- -110.00  39.00  99.00  150
  5  ω    -78.00  16.00   0.50    1.50    --  -44.30  57.00-120.00  188
  6  ω   -148.00 -23.00   0.50    1.50    -- -110.00  76.00  90.00  250
  7  ω   -143.00 -56.00   0.50    1.50    -- -110.00  57.00 -90.00  174
  8  ω    -52.00 -22.00   0.50    1.50    -- -110.00  57.00 -90.00   60
  9  ω   -163.00-132.00   0.50    1.50    -- -110.00  19.00 -60.00   62
 10  ω   -131.00 -27.00   0.50    1.50    -- -110.00  19.00 -60.00  208
 11  ω   -150.00 -22.00   0.50    1.50    -- -110.00  38.00 -60.00  256
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              24
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              -24
_reflns_number_gt                4005
_reflns_number_total             4809
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.0132
_refine_diff_density_min         -1.4382
_refine_diff_density_rms         0.2307
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             10.9695
_refine_ls_goodness_of_fit_ref   1.0628
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    73
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4809
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0982
_refine_ls_restrained_S_all      1.0490
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1519P)²+62.9369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2536
_refine_ls_wR_factor_ref         0.2657
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H,H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 C3-C2 = C4-C3 = C2-C1
 1.39 with sigma of 0.01
 B1-H1c = B1-H1d = B1-H1a = B1-H1b
 1.15 with sigma of 0.02
 C15-C13 \\sim C16-C14 \\sim C4-C2 \\sim C3-C1
 with sigma of 0.02
 C6-C5 \\sim C8A-C5 \\sim C8-C5 \\sim C7A-C5 \\sim C7-C5 \\sim C6A-C5 \\sim
C20-C17 \\sim C18-C17 \\sim C19-
 C17 \\sim C9-C11 \\sim C9-C10 \\sim C9-C12 \\sim C24-C21 \\sim C23-C21 \\sim
C22-C21
 with sigma of 0.02
 C8A-C7A \\sim C7A-C6A \\sim C8A-C6A \\sim C12-C10 \\sim C8-C6 \\sim C8-C7
\\sim C7-C6 \\sim C12-C11 \\sim C11-
 C10 \\sim C20-C19 \\sim C20-C18 \\sim C19-C18 \\sim C24-C22 \\sim C24-C23
\\sim C23-C22
 with sigma of 0.02
 H1a-H1b \\sim H1a-H1c \\sim H1a-H1d \\sim H1b-H1c \\sim H1b-H1d \\sim H1c-H1d
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim P1 \\sim C1 \\sim C5 \\sim C8A \\sim C8 \\sim C7A
\\sim C7 \\sim C6 \\sim C6A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C7A)=Sof(H7Aa)=Sof(H7Ab)=Sof(H7Ac)=Sof(C6A)=Sof(H6Aa)=Sof(H6Ab)=Sof(H6Ac)=
 Sof(C8A)=Sof(H8Aa)=Sof(H8Ab)=Sof(H8Ac)=1-FVAR(1)
 Sof(C7)=Sof(H7a)=Sof(H7b)=Sof(H7c)=Sof(C8)=Sof(H8a)=Sof(H8b)=Sof(H8c)=Sof(C6)=
 Sof(H6a)=Sof(H6b)=Sof(H6c)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C15(H15), C14(H14), C2(H2), C3(H3)
6.b Me refined with riding coordinates:
 C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C18(H18a,H18b,
 H18c), C20(H20a,H20b,H20c), C12(H12a,H12b,H12c), C11(H11a,H11b,H11c), C19(H19a,
 H19b,H19c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C6(H6a,H6b,H6c), C10(H10a,H10b,
 H10c), C7A(H7Aa,H7Ab,H7Ac), C6A(H6Aa,H6Ab,H6Ac), C8A(H8Aa,H8Ab,H8Ac)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
La2 La 0.25 0.45122(17) 0.5 0.0614(13) Uani 1.000000 2 S TU P .
La1 La 0.25 0.78768(17) 0.5 0.0681(13) Uani 1.000000 2 S TU P .
P2 P 0.10026(16) 0.4505(2) 0.47427(15) 0.0629(9) Uani 1.000000 1 . U . .
B1 B 0.2314(6) 0.6165(9) 0.5908(7) 0.054(3) Uani 1.000000 1 D U . .
H1a H 0.194(3) 0.607(6) 0.548(3) 0.081(4) Uiso 1.000000 1 DR . . .
H1b H 0.282(2) 0.613(6) 0.571(4) 0.081(4) Uiso 1.000000 1 DR . . .
H1c H 0.225(4) 0.550(4) 0.628(3) 0.081(4) Uiso 1.000000 1 DR . . .
H1d H 0.224(4) 0.693(3) 0.617(4) 0.081(4) Uiso 1.000000 1 DR . . .
C15 C 0.1737(8) 0.3029(10) 0.4317(6) 0.079(4) Uani 1.000000 1 D U . .
H15 H 0.1929(8) 0.2522(10) 0.4008(6) 0.095(5) Uiso 1.000000 1 R . . .
C17 C 0.1040(6) 0.3387(9) 0.5990(6) 0.073(3) Uani 1.000000 1 D U . .
C14 C 0.1648(8) 0.2789(10) 0.4956(7) 0.078(4) Uani 1.000000 1 D U . .
H14 H 0.1769(8) 0.2100(10) 0.5148(7) 0.094(5) Uiso 1.000000 1 R . . .
C16 C 0.1410(7) 0.3910(9) 0.4088(6) 0.068(3) Uani 1.000000 1 D U . .
C13 C 0.1283(7) 0.3520(10) 0.5299(6) 0.068(3) Uani 1.000000 1 D U . .
C21 C 0.1292(6) 0.4203(10) 0.3369(6) 0.076(4) Uani 1.000000 1 D U . .
C9 C 0.4211(7) 0.8574(11) 0.4095(7) 0.087(4) Uani 1.000000 1 D U . .
C22 C 0.0698(7) 0.3604(12) 0.3118(7) 0.094(5) Uani 1.000000 1 D U . .
H22a H 0.0776(7) 0.2859(12) 0.3166(7) 0.141(8) Uiso 1.000000 1 R . . .
H22b H 0.0327(7) 0.3801(12) 0.3375(7) 0.141(8) Uiso 1.000000 1 R . . .
H22c H 0.0610(7) 0.3768(12) 0.2652(7) 0.141(8) Uiso 1.000000 1 R . . .
C1 C 0.3438(7) 0.8927(8) 0.5843(7) 0.077(3) Uani 1.000000 1 D U . .
C2 C 0.3734(6) 0.7991(9) 0.5726(6) 0.079(3) Uani 1.000000 1 D U . .
H2 H 0.3826(6) 0.7505(9) 0.6102(6) 0.095(4) Uiso 1.000000 1 R . . .
C3 C 0.3883(7) 0.7714(9) 0.5115(6) 0.086(4) Uani 1.000000 1 D U . .
H3 H 0.4127(7) 0.7071(9) 0.5011(6) 0.103(4) Uiso 1.000000 1 R . . .
C4 C 0.3839(8) 0.8577(9) 0.4698(6) 0.078(3) Uani 1.000000 1 D U . .
P1 P 0.3518(3) 0.9615(3) 0.5113(2) 0.1013(15) Uani 1.000000 1 . U . .
C23 C 0.1843(7) 0.3924(12) 0.2929(7) 0.091(5) Uani 1.000000 1 D U . .
H23a H 0.1939(7) 0.3184(12) 0.2972(7) 0.137(7) Uiso 1.000000 1 R . . .
H23b H 0.1721(7) 0.4083(12) 0.2470(7) 0.137(7) Uiso 1.000000 1 R . . .
H23c H 0.2226(7) 0.4327(12) 0.3063(7) 0.137(7) Uiso 1.000000 1 R . . .
C5 C 0.3295(7) 0.9322(11) 0.6547(7) 0.091(4) Uani 1.000000 1 D U . .
C24 C 0.1158(8) 0.5353(9) 0.3289(7) 0.087(4) Uani 1.000000 1 D U . .
H24a H 0.0804(8) 0.5552(9) 0.3567(7) 0.130(7) Uiso 1.000000 1 R . . .
H24b H 0.1545(8) 0.5746(9) 0.3420(7) 0.130(7) Uiso 1.000000 1 R . . .
H24c H 0.1041(8) 0.5502(9) 0.2827(7) 0.130(7) Uiso 1.000000 1 R . . .
C18 C 0.0473(8) 0.2642(14) 0.5959(8) 0.122(8) Uani 1.000000 1 D U . .
H18a H 0.0137(8) 0.2913(14) 0.5655(8) 0.183(12) Uiso 1.000000 1 R . . .
H18b H 0.0616(8) 0.1965(14) 0.5803(8) 0.183(12) Uiso 1.000000 1 R . . .
H18c H 0.0300(8) 0.2567(14) 0.6400(8) 0.183(12) Uiso 1.000000 1 R . . .
C20 C 0.0805(9) 0.4413(10) 0.6270(8) 0.098(5) Uani 1.000000 1 D U . .
H20a H 0.0472(9) 0.4706(10) 0.5971(8) 0.147(8) Uiso 1.000000 1 R . . .
H20b H 0.0625(9) 0.4293(10) 0.6703(8) 0.147(8) Uiso 1.000000 1 R . . .
H20c H 0.1166(9) 0.4898(10) 0.6314(8) 0.147(8) Uiso 1.000000 1 R . . .
C12 C 0.4930(7) 0.8584(16) 0.4272(9) 0.125(7) Uani 1.000000 1 D U . .
H12a H 0.5174(7) 0.8582(16) 0.3868(9) 0.187(11) Uiso 1.000000 1 R . . .
H12b H 0.5036(7) 0.9208(16) 0.4528(9) 0.187(11) Uiso 1.000000 1 R . . .
H12c H 0.5042(7) 0.7969(16) 0.4535(9) 0.187(11) Uiso 1.000000 1 R . . .
C11 C 0.4066(10) 0.7707(14) 0.3614(10) 0.141(9) Uani 1.000000 1 D U . .
H11a H 0.4339(10) 0.7778(14) 0.3233(10) 0.212(14) Uiso 1.000000 1 R . . .
H11b H 0.4153(10) 0.7040(14) 0.3830(10) 0.212(14) Uiso 1.000000 1 R . . .
H11c H 0.3613(10) 0.7739(14) 0.3467(10) 0.212(14) Uiso 1.000000 1 R . . .
C19 C 0.1551(7) 0.2956(15) 0.6460(8) 0.114(7) Uani 1.000000 1 D U . .
H19a H 0.1375(7) 0.2882(15) 0.6899(8) 0.171(10) Uiso 1.000000 1 R . . .
H19b H 0.1690(7) 0.2277(15) 0.6302(8) 0.171(10) Uiso 1.000000 1 R . . .
H19c H 0.1920(7) 0.3428(15) 0.6483(8) 0.171(10) Uiso 1.000000 1 R . . .
C7 C 0.2820(11) 0.8660(16) 0.6894(11) 0.119(7) Uani 0.800(19) 1 D U . 1
H7a H 0.2670(11) 0.8101(16) 0.6600(11) 0.178(10) Uiso 0.800(19) 1 R . . 1
H7b H 0.3027(11) 0.8361(16) 0.7292(11) 0.178(10) Uiso 0.800(19) 1 R . . 1
H7c H 0.2452(11) 0.9084(16) 0.7018(11) 0.178(10) Uiso 0.800(19) 1 R . . 1
C8 C 0.3919(9) 0.938(2) 0.6953(11) 0.127(7) Uani 0.800(19) 1 D U . 1
H8a H 0.4228(9) 0.982(2) 0.6724(11) 0.190(11) Uiso 0.800(19) 1 R . . 1
H8b H 0.3836(9) 0.969(2) 0.7384(11) 0.190(11) Uiso 0.800(19) 1 R . . 1
H8c H 0.4098(9) 0.869(2) 0.7015(11) 0.190(11) Uiso 0.800(19) 1 R . . 1
C6 C 0.3027(13) 1.0416(13) 0.6475(12) 0.130(7) Uani 0.800(19) 1 D U . 1
H6a H 0.3335(13) 1.0851(13) 0.6248(12) 0.196(11) Uiso 0.800(19) 1 R . . 1
H6b H 0.2619(13) 1.0396(13) 0.6218(12) 0.196(11) Uiso 0.800(19) 1 R . . 1
H6c H 0.2953(13) 1.0703(13) 0.6913(12) 0.196(11) Uiso 0.800(19) 1 R . . 1
C10 C 0.4082(12) 0.9599(13) 0.3714(10) 0.150(10) Uani 1.000000 1 D U . .
H10a H 0.4329(12) 0.9603(13) 0.3311(10) 0.225(15) Uiso 1.000000 1 R . . .
H10b H 0.3622(12) 0.9656(13) 0.3597(10) 0.225(15) Uiso 1.000000 1 R . . .
H10c H 0.4215(12) 1.0187(13) 0.3992(10) 0.225(15) Uiso 1.000000 1 R . . .
C7A C 0.349(4) 0.843(3) 0.700(3) 0.100(11) Uani 0.200(19) 1 D U . 2
H7Aa H 0.396(4) 0.837(3) 0.703(3) 0.150(16) Uiso 0.200(19) 1 R . . 2
H7Ab H 0.333(4) 0.856(3) 0.744(3) 0.150(16) Uiso 0.200(19) 1 R . . 2
H7Ac H 0.330(4) 0.779(3) 0.683(3) 0.150(16) Uiso 0.200(19) 1 R . . 2
C6A C 0.2583(14) 0.954(6) 0.664(4) 0.116(11) Uani 0.200(19) 1 D U . 2
H6Aa H 0.2468(14) 1.021(6) 0.643(4) 0.173(17) Uiso 0.200(19) 1 R . . 2
H6Ab H 0.2323(14) 0.899(6) 0.643(4) 0.173(17) Uiso 0.200(19) 1 R . . 2
H6Ac H 0.2501(14) 0.957(6) 0.711(4) 0.173(17) Uiso 0.200(19) 1 R . . 2
C8A C 0.367(3) 1.027(4) 0.676(4) 0.105(11) Uani 0.200(19) 1 D U . 2
H8Aa H 0.394(3) 1.050(4) 0.640(4) 0.158(16) Uiso 0.200(19) 1 R . . 2
H8Ab H 0.338(3) 1.083(4) 0.687(4) 0.158(16) Uiso 0.200(19) 1 R . . 2
H8Ac H 0.395(3) 1.011(4) 0.714(4) 0.158(16) Uiso 0.200(19) 1 R . . 2


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
La2 P2 3.138(3) . ?
La2 P2 3.138(3) 2_556 ?
La2 B1 2.855(13) 2_556 ?
La2 B1 2.855(13) . ?
La2 H1a 2.54(9) 2_556 ?
La2 H1a 2.54(9) . ?
La2 H1b 2.61(9) . ?
La2 H1b 2.61(9) 2_556 ?
La2 C15 2.820(13) 2_556 ?
La2 C15 2.820(13) . ?
La2 C14 2.844(13) . ?
La2 C14 2.844(13) 2_556 ?
La2 C16 2.978(13) 2_556 ?
La2 C16 2.978(13) . ?
La2 C13 2.918(13) 2_556 ?
La2 C13 2.918(13) . ?
La1 B1 2.914(13) . ?
La1 B1 2.914(13) 2_556 ?
La1 H1a 2.80(9) . ?
La1 H1a 2.80(9) 2_556 ?
La1 H1b 2.74(9) 2_556 ?
La1 H1b 2.74(9) . ?
La1 H1d 2.74(8) 2_556 ?
La1 H1d 2.74(8) . ?
La1 C1 2.888(14) 2_556 ?
La1 C1 2.888(14) . ?
La1 C2 2.918(11) . ?
La1 C2 2.918(11) 2_556 ?
La1 C3 2.885(15) 2_556 ?
La1 C3 2.885(15) . ?
La1 C4 3.010(15) . ?
La1 C4 3.010(15) 2_556 ?
La1 P1 3.089(5) . ?
La1 P1 3.089(5) 2_556 ?
P2 C16 1.775(13) . ?
P2 C13 1.785(13) . ?
B1 H1a 1.144(17) . ?
B1 H1b 1.143(17) . ?
B1 H1c 1.152(17) . ?
B1 H1d 1.139(17) . ?
C15 H15 1.0000 . ?
C15 C14 1.353(18) . ?
C15 C16 1.397(19) . ?
C17 C13 1.518(17) . ?
C17 C18 1.521(14) . ?
C17 C20 1.529(15) . ?
C17 C19 1.510(14) . ?
C14 H14 1.0000 . ?
C14 C13 1.41(2) . ?
C16 C21 1.521(16) . ?
C21 C22 1.528(14) . ?
C21 C23 1.521(14) . ?
C21 C24 1.519(14) . ?
C9 C4 1.47(2) . ?
C9 C12 1.525(16) . ?
C9 C11 1.508(15) . ?
C9 C10 1.552(15) . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C1 C2 1.380(8) . ?
C1 P1 1.741(15) . ?
C1 C5 1.556(18) . ?
C2 H2 1.0000 . ?
C2 C3 1.338(9) . ?
C3 H3 1.0000 . ?
C3 C4 1.402(9) . ?
C4 P1 1.730(15) . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C5 C7 1.502(15) . ?
C5 C8 1.516(16) . ?
C5 C6 1.524(15) . ?
C5 C7A 1.52(2) . ?
C5 C6A 1.53(2) . ?
C5 C8A 1.515(19) . ?
C24 H24a 0.9800 . ?
C24 H24b 0.9800 . ?
C24 H24c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C7 H7a 0.9800 . ?
C7 H7b 0.9800 . ?
C7 H7c 0.9800 . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C7A H7Aa 0.9800 . ?
C7A H7Ab 0.9800 . ?
C7A H7Ac 0.9800 . ?
C6A H6Aa 0.9800 . ?
C6A H6Ab 0.9800 . ?
C6A H6Ac 0.9800 . ?
C8A H8Aa 0.9800 . ?
C8A H8Ab 0.9800 . ?
C8A H8Ac 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
P2 La2 P2 179.66(13) . 2_556 ?
B1 La2 P2 87.3(2) . . ?
B1 La2 P2 87.3(2) 2_556 2_556 ?
B1 La2 P2 92.9(2) . 2_556 ?
B1 La2 P2 92.9(2) 2_556 . ?
B1 La2 B1 83.3(5) 2_556 . ?
H1a La2 P2 66.5(11) . . ?
H1a La2 P2 113.8(11) 2_556 . ?
H1a La2 P2 113.8(11) . 2_556 ?
H1a La2 P2 66.5(11) 2_556 2_556 ?
H1a La2 B1 23.6(4) . . ?
H1a La2 B1 23.6(4) 2_556 2_556 ?
H1a La2 B1 75(2) . 2_556 ?
H1a La2 B1 75(2) 2_556 . ?
H1a La2 H1a 75(4) 2_556 . ?
H1b La2 P2 109.0(9) . . ?
H1b La2 P2 71.3(9) 2_556 . ?
H1b La2 P2 109.0(9) 2_556 2_556 ?
H1b La2 P2 71.3(9) . 2_556 ?
H1b La2 B1 23.6(4) 2_556 2_556 ?
H1b La2 B1 73.6(19) . 2_556 ?
H1b La2 B1 23.6(4) . . ?
H1b La2 B1 73.6(19) 2_556 . ?
H1b La2 H1a 42.5(8) . . ?
H1b La2 H1a 42.5(8) 2_556 2_556 ?
H1b La2 H1a 57.7(16) . 2_556 ?
H1b La2 H1a 57.7(16) 2_556 . ?
H1b La2 H1b 73(4) 2_556 . ?
C15 La2 P2 51.6(3) . . ?
C15 La2 P2 51.6(3) 2_556 2_556 ?
C15 La2 P2 128.1(3) . 2_556 ?
C15 La2 P2 128.1(3) 2_556 . ?
C15 La2 B1 106.1(4) . 2_556 ?
C15 La2 B1 106.1(4) 2_556 . ?
C15 La2 B1 137.6(4) . . ?
C15 La2 B1 137.6(4) 2_556 2_556 ?
C15 La2 H1a 127.2(11) . 2_556 ?
C15 La2 H1a 127.2(11) 2_556 . ?
C15 La2 H1a 118.1(12) . . ?
C15 La2 H1a 118.1(12) 2_556 2_556 ?
C15 La2 H1b 98.5(19) . 2_556 ?
C15 La2 H1b 98.5(19) 2_556 . ?
C15 La2 H1b 160.5(9) . . ?
C15 La2 H1b 160.5(9) 2_556 2_556 ?
C15 La2 C15 94.4(6) . 2_556 ?
C14 La2 P2 128.0(3) 2_556 . ?
C14 La2 P2 128.0(3) . 2_556 ?
C14 La2 P2 51.6(3) 2_556 2_556 ?
C14 La2 P2 51.6(3) . . ?
C14 La2 B1 131.5(4) 2_556 . ?
C14 La2 B1 120.4(4) 2_556 2_556 ?
C14 La2 B1 131.5(4) . 2_556 ?
C14 La2 B1 120.4(4) . . ?
C14 La2 H1a 154.3(9) 2_556 . ?
C14 La2 H1a 154.3(9) . 2_556 ?
C14 La2 H1a 109.8(18) 2_556 2_556 ?
C14 La2 H1a 109.8(18) . . ?
C14 La2 H1b 117.7(15) . 2_556 ?
C14 La2 H1b 142.3(10) 2_556 2_556 ?
C14 La2 H1b 117.7(15) 2_556 . ?
C14 La2 H1b 142.3(10) . . ?
C14 La2 C15 27.6(4) 2_556 2_556 ?
C14 La2 C15 27.6(4) . . ?
C14 La2 C15 79.8(4) 2_556 . ?
C14 La2 C15 79.8(4) . 2_556 ?
C14 La2 C14 77.0(6) . 2_556 ?
C16 La2 P2 33.6(3) . . ?
C16 La2 P2 33.6(3) 2_556 2_556 ?
C16 La2 P2 146.2(3) . 2_556 ?
C16 La2 P2 146.2(3) 2_556 . ?
C16 La2 B1 118.6(3) 2_556 2_556 ?
C16 La2 B1 84.9(3) 2_556 . ?
C16 La2 B1 118.6(3) . . ?
C16 La2 B1 84.9(3) . 2_556 ?
C16 La2 H1a 108.4(6) 2_556 . ?
C16 La2 H1a 108.4(6) . 2_556 ?
C16 La2 H1a 95.7(7) 2_556 2_556 ?
C16 La2 H1a 95.7(7) . . ?
C16 La2 H1b 72.3(18) 2_556 . ?
C16 La2 H1b 72.3(18) . 2_556 ?
C16 La2 H1b 136.4(15) 2_556 2_556 ?
C16 La2 H1b 136.4(15) . . ?
C16 La2 C15 27.7(4) 2_556 2_556 ?
C16 La2 C15 122.0(4) 2_556 . ?
C16 La2 C15 27.7(4) . . ?
C16 La2 C15 122.0(4) . 2_556 ?
C16 La2 C14 105.9(4) 2_556 . ?
C16 La2 C14 46.9(3) . . ?
C16 La2 C14 46.9(3) 2_556 2_556 ?
C16 La2 C14 105.9(4) . 2_556 ?
C16 La2 C16 149.7(5) . 2_556 ?
C13 La2 P2 145.7(3) 2_556 . ?
C13 La2 P2 145.7(3) . 2_556 ?
C13 La2 P2 34.0(3) 2_556 2_556 ?
C13 La2 P2 34.0(3) . . ?
C13 La2 B1 126.9(3) . 2_556 ?
C13 La2 B1 93.2(4) 2_556 2_556 ?
C13 La2 B1 126.9(3) 2_556 . ?
C13 La2 B1 93.2(4) . . ?
C13 La2 H1a 81.6(19) . . ?
C13 La2 H1a 81.6(19) 2_556 2_556 ?
C13 La2 H1a 147.2(14) . 2_556 ?
C13 La2 H1a 147.2(14) 2_556 . ?
C13 La2 H1b 105.1(9) . 2_556 ?
C13 La2 H1b 116.4(7) 2_556 2_556 ?
C13 La2 H1b 105.1(9) 2_556 . ?
C13 La2 H1b 116.4(7) . . ?
C13 La2 C15 94.4(4) . 2_556 ?
C13 La2 C15 94.4(4) 2_556 . ?
C13 La2 C15 47.7(3) 2_556 2_556 ?
C13 La2 C15 47.7(3) . . ?
C13 La2 C14 28.3(4) 2_556 2_556 ?
C13 La2 C14 101.2(4) . 2_556 ?
C13 La2 C14 28.3(4) . . ?
C13 La2 C14 101.2(4) 2_556 . ?
C13 La2 C16 113.7(4) . 2_556 ?
C13 La2 C16 50.8(3) . . ?
C13 La2 C16 50.8(3) 2_556 2_556 ?
C13 La2 C16 113.7(4) 2_556 . ?
C13 La2 C13 127.9(5) 2_556 . ?
B1 La1 B1 81.2(5) . 2_556 ?
H1a La1 B1 23.0(4) . . ?
H1a La1 B1 23.0(4) 2_556 2_556 ?
H1a La1 B1 69.8(18) . 2_556 ?
H1a La1 B1 69.8(18) 2_556 . ?
H1a La1 H1a 67(4) . 2_556 ?
H1b La1 B1 23.1(4) . . ?
H1b La1 B1 23.1(4) 2_556 2_556 ?
H1b La1 B1 70.9(18) . 2_556 ?
H1b La1 B1 70.9(18) 2_556 . ?
H1b La1 H1a 39.4(8) 2_556 2_556 ?
H1b La1 H1a 39.4(8) . . ?
H1b La1 H1a 53.3(12) 2_556 . ?
H1b La1 H1a 53.3(12) . 2_556 ?
H1b La1 H1b 69(4) . 2_556 ?
H1d La1 B1 104.2(6) 2_556 . ?
H1d La1 B1 23.0(4) . . ?
H1d La1 B1 104.2(6) . 2_556 ?
H1d La1 B1 23.0(4) 2_556 2_556 ?
H1d La1 H1a 39.4(8) 2_556 2_556 ?
H1d La1 H1a 39.4(8) . . ?
H1d La1 H1a 91.8(14) 2_556 . ?
H1d La1 H1a 91.8(14) . 2_556 ?
H1d La1 H1b 92.1(14) 2_556 . ?
H1d La1 H1b 39.9(8) . . ?
H1d La1 H1b 39.9(8) 2_556 2_556 ?
H1d La1 H1b 92.1(14) . 2_556 ?
H1d La1 H1d 127.2(13) . 2_556 ?
C1 La1 B1 129.0(3) 2_556 . ?
C1 La1 B1 94.8(3) 2_556 2_556 ?
C1 La1 B1 129.0(3) . 2_556 ?
C1 La1 B1 94.8(3) . . ?
C1 La1 H1a 108.6(9) . 2_556 ?
C1 La1 H1a 108.6(9) 2_556 . ?
C1 La1 H1a 117.6(6) . . ?
C1 La1 H1a 117.6(6) 2_556 2_556 ?
C1 La1 H1b 85.9(18) 2_556 2_556 ?
C1 La1 H1b 85.9(18) . . ?
C1 La1 H1b 147.5(14) 2_556 . ?
C1 La1 H1b 147.5(14) . 2_556 ?
C1 La1 H1d 81.2(15) 2_556 2_556 ?
C1 La1 H1d 124.8(17) 2_556 . ?
C1 La1 H1d 81.2(15) . . ?
C1 La1 H1d 124.8(17) . 2_556 ?
C1 La1 C1 124.0(5) . 2_556 ?
C2 La1 B1 103.0(3) . 2_556 ?
C2 La1 B1 81.5(4) 2_556 2_556 ?
C2 La1 B1 81.5(4) . . ?
C2 La1 B1 103.0(3) 2_556 . ?
C2 La1 H1a 103.5(8) 2_556 2_556 ?
C2 La1 H1a 103.5(8) . . ?
C2 La1 H1a 81.5(8) 2_556 . ?
C2 La1 H1a 81.5(8) . 2_556 ?
C2 La1 H1b 65.4(15) . . ?
C2 La1 H1b 65.4(15) 2_556 2_556 ?
C2 La1 H1b 120.0(14) . 2_556 ?
C2 La1 H1b 120.0(14) 2_556 . ?
C2 La1 H1d 77.5(18) 2_556 2_556 ?
C2 La1 H1d 77.5(18) . . ?
C2 La1 H1d 105.2(18) 2_556 . ?
C2 La1 H1d 105.2(18) . 2_556 ?
C2 La1 C1 27.51(19) . . ?
C2 La1 C1 27.51(19) 2_556 2_556 ?
C2 La1 C1 147.1(4) . 2_556 ?
C2 La1 C1 147.1(4) 2_556 . ?
C2 La1 C2 174.2(4) . 2_556 ?
C3 La1 B1 80.9(3) . 2_556 ?
C3 La1 B1 92.7(3) . . ?
C3 La1 B1 92.7(3) 2_556 2_556 ?
C3 La1 B1 80.9(3) 2_556 . ?
C3 La1 H1a 62.8(13) 2_556 . ?
C3 La1 H1a 62.8(13) . 2_556 ?
C3 La1 H1a 109.6(14) 2_556 2_556 ?
C3 La1 H1a 109.6(14) . . ?
C3 La1 H1b 71.0(8) 2_556 2_556 ?
C3 La1 H1b 71.0(8) . . ?
C3 La1 H1b 101.9(10) 2_556 . ?
C3 La1 H1b 101.9(10) . 2_556 ?
C3 La1 H1d 79.0(18) 2_556 . ?
C3 La1 H1d 97.2(18) . . ?
C3 La1 H1d 79.0(18) . 2_556 ?
C3 La1 H1d 97.2(18) 2_556 2_556 ?
C3 La1 C1 48.3(3) 2_556 2_556 ?
C3 La1 C1 137.2(3) . 2_556 ?
C3 La1 C1 48.3(3) . . ?
C3 La1 C1 137.2(3) 2_556 . ?
C3 La1 C2 154.3(2) 2_556 . ?
C3 La1 C2 154.3(2) . 2_556 ?
C3 La1 C2 26.66(19) 2_556 2_556 ?
C3 La1 C2 26.66(19) . . ?
C3 La1 C3 171.6(5) . 2_556 ?
C4 La1 B1 120.1(3) . . ?
C4 La1 B1 87.4(4) 2_556 . ?
C4 La1 B1 87.4(4) . 2_556 ?
C4 La1 B1 120.1(3) 2_556 2_556 ?
C4 La1 H1a 136.0(16) . . ?
C4 La1 H1a 136.0(16) 2_556 2_556 ?
C4 La1 H1a 77.4(17) . 2_556 ?
C4 La1 H1a 77.4(17) 2_556 . ?
C4 La1 H1b 110.5(5) 2_556 . ?
C4 La1 H1b 98.3(8) . . ?
C4 La1 H1b 110.5(5) . 2_556 ?
C4 La1 H1b 98.3(8) 2_556 2_556 ?
C4 La1 H1d 121.6(18) . . ?
C4 La1 H1d 75.1(16) 2_556 . ?
C4 La1 H1d 121.6(18) 2_556 2_556 ?
C4 La1 H1d 75.1(16) . 2_556 ?
C4 La1 C1 110.4(3) 2_556 . ?
C4 La1 C1 50.9(4) 2_556 2_556 ?
C4 La1 C1 110.4(3) . 2_556 ?
C4 La1 C1 50.9(4) . . ?
C4 La1 C2 44.4(3) 2_556 2_556 ?
C4 La1 C2 133.2(3) 2_556 . ?
C4 La1 C2 133.2(3) . 2_556 ?
C4 La1 C2 44.4(3) . . ?
C4 La1 C3 158.7(3) . 2_556 ?
C4 La1 C3 27.4(2) 2_556 2_556 ?
C4 La1 C3 27.4(2) . . ?
C4 La1 C3 158.7(3) 2_556 . ?
C4 La1 C4 145.0(5) 2_556 . ?
P1 La1 B1 119.5(3) . 2_556 ?
P1 La1 B1 127.6(2) . . ?
P1 La1 B1 119.5(3) 2_556 . ?
P1 La1 B1 127.6(2) 2_556 2_556 ?
P1 La1 H1a 109.9(17) 2_556 . ?
P1 La1 H1a 150.6(5) . . ?
P1 La1 H1a 109.9(17) . 2_556 ?
P1 La1 H1a 150.6(5) 2_556 2_556 ?
P1 La1 H1b 142.1(7) 2_556 . ?
P1 La1 H1b 113.9(15) 2_556 2_556 ?
P1 La1 H1b 113.9(15) . . ?
P1 La1 H1b 142.1(7) . 2_556 ?
P1 La1 H1d 114.6(14) 2_556 2_556 ?
P1 La1 H1d 114.6(14) . . ?
P1 La1 H1d 103.3(13) 2_556 . ?
P1 La1 H1d 103.3(13) . 2_556 ?
P1 La1 C1 33.6(3) 2_556 2_556 ?
P1 La1 C1 33.6(3) . . ?
P1 La1 C1 98.6(2) 2_556 . ?
P1 La1 C1 98.6(2) . 2_556 ?
P1 La1 C2 126.1(2) 2_556 . ?
P1 La1 C2 48.5(3) . . ?
P1 La1 C2 126.1(2) . 2_556 ?
P1 La1 C2 48.5(3) 2_556 2_556 ?
P1 La1 C3 50.8(3) 2_556 2_556 ?
P1 La1 C3 137.5(3) 2_556 . ?
P1 La1 C3 50.8(3) . . ?
P1 La1 C3 137.5(3) . 2_556 ?
P1 La1 C4 113.8(3) 2_556 . ?
P1 La1 C4 113.8(3) . 2_556 ?
P1 La1 C4 32.9(3) 2_556 2_556 ?
P1 La1 C4 32.9(3) . . ?
P1 La1 P1 86.8(2) . 2_556 ?
C16 P2 La2 68.2(4) . 2_556 ?
C13 P2 La2 66.2(4) . 2_556 ?
C13 P2 C16 90.6(6) . . ?
La1 B1 La2 97.8(4) 2_556 2_556 ?
H1a B1 La2 62(4) . 2_556 ?
H1a B1 La1 73(4) . 2_556 ?
H1b B1 La2 66(4) . 2_556 ?
H1b B1 La1 70(4) . 2_556 ?
H1b B1 H1a 110(2) . . ?
H1c B1 La2 83(4) . 2_556 ?
H1c B1 La1 178(4) . 2_556 ?
H1c B1 H1a 109(2) . . ?
H1c B1 H1b 109(2) . . ?
H1d B1 La2 167(4) . 2_556 ?
H1d B1 La1 70(4) . 2_556 ?
H1d B1 H1a 110(2) . . ?
H1d B1 H1b 110(2) . . ?
H1d B1 H1c 109(2) . . ?
La1 H1a La2 109(3) 2_556 2_556 ?
B1 H1a La2 94(5) . 2_556 ?
B1 H1a La1 84(4) . 2_556 ?
La1 H1b La2 109(3) 2_556 2_556 ?
B1 H1b La2 90(4) . 2_556 ?
B1 H1b La1 87(4) . 2_556 ?
B1 H1d La1 87(4) . 2_556 ?
H15 C15 La2 121.6(3) . 2_556 ?
C14 C15 La2 77.2(8) . 2_556 ?
C14 C15 H15 121.6(8) . . ?
C16 C15 La2 82.5(7) . 2_556 ?
C16 C15 H15 121.6(7) . . ?
C16 C15 C14 115.0(13) . . ?
C18 C17 C13 108.5(10) . . ?
C20 C17 C13 111.5(11) . . ?
C20 C17 C18 107.8(12) . . ?
C19 C17 C13 112.1(12) . . ?
C19 C17 C18 108.6(11) . . ?
C19 C17 C20 108.2(11) . . ?
C15 C14 La2 75.2(8) . 2_556 ?
H14 C14 La2 122.4(3) . 2_556 ?
H14 C14 C15 122.4(8) . . ?
C13 C14 La2 78.8(7) . 2_556 ?
C13 C14 C15 114.5(12) . . ?
C13 C14 H14 122.4(7) . . ?
P2 C16 La2 78.1(4) . 2_556 ?
C15 C16 La2 69.8(7) . 2_556 ?
C15 C16 P2 110.1(9) . . ?
C21 C16 La2 128.7(8) . 2_556 ?
C21 C16 P2 123.1(10) . . ?
C21 C16 C15 125.6(11) . . ?
P2 C13 La2 79.8(4) . . ?
C17 C13 La2 124.2(8) . . ?
C17 C13 P2 123.6(10) . . ?
C14 C13 La2 72.9(8) . . ?
C14 C13 P2 109.5(9) . . ?
C14 C13 C17 125.6(11) . . ?
C22 C21 C16 107.2(10) . . ?
C23 C21 C16 113.9(12) . . ?
C23 C21 C22 107.6(10) . . ?
C24 C21 C16 111.6(10) . . ?
C24 C21 C22 108.5(11) . . ?
C24 C21 C23 107.9(10) . . ?
C12 C9 C4 110.0(13) . . ?
C11 C9 C4 116.2(14) . . ?
C11 C9 C12 109.3(12) . . ?
C10 C9 C4 109.0(13) . . ?
C10 C9 C12 105.1(13) . . ?
C10 C9 C11 106.5(13) . . ?
H22a C22 C21 109.5 . . ?
H22b C22 C21 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C21 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
C2 C1 La1 77.4(7) . 2_556 ?
P1 C1 La1 79.5(5) . 2_556 ?
P1 C1 C2 104.2(9) . . ?
C5 C1 La1 123.4(9) . 2_556 ?
C5 C1 C2 123.0(12) . . ?
C5 C1 P1 129.9(8) . . ?
C1 C2 La1 75.0(7) . 2_556 ?
H2 C2 La1 119.6(3) . 2_556 ?
H2 C2 C1 119.6(8) . . ?
C3 C2 La1 75.3(8) . 2_556 ?
C3 C2 C1 120.8(11) . . ?
C3 C2 H2 119.6(7) . . ?
C2 C3 La1 78.0(8) . 2_556 ?
H3 C3 La1 123.7(2) . 2_556 ?
H3 C3 C2 123.7(7) . . ?
C4 C3 La1 81.3(9) . 2_556 ?
C4 C3 C2 109.6(11) . . ?
C4 C3 H3 123.7(8) . . ?
C9 C4 La1 133.3(9) . . ?
C3 C4 La1 71.3(8) . . ?
C3 C4 C9 118.4(12) . . ?
P1 C4 La1 76.0(6) . . ?
P1 C4 C9 129.1(9) . . ?
P1 C4 C3 109.9(10) . . ?
C1 P1 La1 66.8(5) . 2_556 ?
C4 P1 La1 71.0(5) . 2_556 ?
C4 P1 C1 94.0(6) . . ?
H23a C23 C21 109.5 . . ?
H23b C23 C21 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C21 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
C8 C5 C7 109.9(13) . . ?
C6 C5 C7 109.1(13) . . ?
C6 C5 C8 107.8(12) . . ?
C6A C5 C7A 107.6(18) . . ?
C8A C5 C7A 108.6(18) . . ?
C8A C5 C6A 108.1(18) . . ?
H24a C24 C21 109.5 . . ?
H24b C24 C21 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C21 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H18a C18 C17 109.5 . . ?
H18b C18 C17 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C17 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H20a C20 C17 109.5 . . ?
H20b C20 C17 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C17 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H12a C12 C9 109.5 . . ?
H12b C12 C9 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C9 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H11a C11 C9 109.5 . . ?
H11b C11 C9 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C9 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H19a C19 C17 109.5 . . ?
H19b C19 C17 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C17 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
H10a C10 C9 109.5 . . ?
H10b C10 C9 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C9 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H7Ab C7A H7Aa 109.5 . . ?
H7Ac C7A H7Aa 109.5 . . ?
H7Ac C7A H7Ab 109.5 . . ?
H6Ab C6A H6Aa 109.5 . . ?
H6Ac C6A H6Aa 109.5 . . ?
H6Ac C6A H6Ab 109.5 . . ?
H8Ab C8A H8Aa 109.5 . . ?
H8Ac C8A H8Aa 109.5 . . ?
H8Ac C8A H8Ab 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
La2 C15 C14 C13 70.0(8) 2_556 . . . ?
La2 C15 C14 C13 70.0(8) . . . . ?
La2 C15 C16 P2 -68.4(5) 2_556 . . . ?
La2 C15 C16 P2 -68.4(5) . . . . ?
La2 C15 C16 C21 123.8(7) . . . . ?
La2 C15 C16 C21 123.8(7) 2_556 . . . ?
La2 C14 C15 C16 -75.3(8) . . . . ?
La2 C14 C15 C16 -75.3(8) 2_556 . . . ?
La2 C14 C13 P2 72.2(4) . . . . ?
La2 C14 C13 P2 72.2(4) 2_556 . . . ?
La2 C14 C13 C17 -120.2(7) 2_556 . . . ?
La2 C14 C13 C17 -120.2(7) . . . . ?
La2 C16 C15 C14 72.0(9) . . . . ?
La2 C16 C15 C14 72.0(9) 2_556 . . . ?
La2 C16 C21 C22 174.7(12) 2_556 . . . ?
La2 C16 C21 C22 174.7(12) . . . . ?
La2 C16 C21 C23 55.8(11) 2_556 . . . ?
La2 C16 C21 C23 55.8(11) . . . . ?
La2 C16 C21 C24 -66.6(11) 2_556 . . . ?
La2 C16 C21 C24 -66.6(11) . . . . ?
La2 C13 C17 C18 -167.9(12) 2_556 . . . ?
La2 C13 C17 C18 -167.9(12) . . . . ?
La2 C13 C17 C20 73.5(11) . . . . ?
La2 C13 C17 C20 73.5(11) 2_556 . . . ?
La2 C13 C17 C19 -47.9(12) . . . . ?
La2 C13 C17 C19 -47.9(12) 2_556 . . . ?
La2 C13 C14 C15 -67.9(9) . . . . ?
La2 C13 C14 C15 -67.9(9) 2_556 . . . ?
La1 C1 C2 C3 62.3(9) 2_556 . . . ?
La1 C1 C2 C3 62.3(9) . . . . ?
La1 C2 C1 P1 -75.6(5) 2_556 . . . ?
La1 C2 C1 P1 -75.6(5) . . . . ?
La1 C2 C1 C5 121.9(7) 2_556 . . . ?
La1 C2 C1 C5 121.9(7) . . . . ?
La1 C2 C3 C4 76.1(9) . . . . ?
La1 C2 C3 C4 76.1(9) 2_556 . . . ?
La1 C3 C2 C1 -62.2(9) 2_556 . . . ?
La1 C3 C2 C1 -62.2(9) . . . . ?
La1 C3 C4 C9 -129.8(7) 2_556 . . . ?
La1 C3 C4 C9 -129.8(7) . . . . ?
La1 C3 C4 P1 66.9(5) 2_556 . . . ?
La1 C3 C4 P1 66.9(5) . . . . ?
La1 C4 C9 C12 -156.0(13) 2_556 . . . ?
La1 C4 C9 C12 -156.0(13) . . . . ?
La1 C4 C9 C11 -31.1(14) 2_556 . . . ?
La1 C4 C9 C11 -31.1(14) . . . . ?
La1 C4 C9 C10 89.2(13) 2_556 . . . ?
La1 C4 C9 C10 89.2(13) . . . . ?
La1 C4 C3 C2 -73.9(8) . . . . ?
La1 C4 C3 C2 -73.9(8) 2_556 . . . ?
P2 C16 C15 C14 3.6(11) . . . . ?
P2 C16 C21 C22 -83.2(11) . . . . ?
P2 C16 C21 C23 157.9(10) . . . . ?
P2 C16 C21 C24 35.4(12) . . . . ?
P2 C13 C17 C18 91.0(12) . . . . ?
P2 C13 C17 C20 -27.6(12) . . . . ?
P2 C13 C17 C19 -149.1(12) . . . . ?
P2 C13 C14 C15 4.3(11) . . . . ?
C15 C14 C13 C17 172.0(11) . . . . ?
C15 C16 C21 C22 83.0(16) . . . . ?
C15 C16 C21 C23 -35.9(15) . . . . ?
C15 C16 C21 C24 -158.3(14) . . . . ?
C9 C4 C3 C2 156.3(13) . . . . ?
C1 C2 C3 C4 13.9(15) . . . . ?
C2 C3 C4 P1 -7.0(12) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
B1 H1a 1 1.1500 0.0200 0.0056
B1 H1b 1 1.1500 0.0200 0.0074
B1 H1c 1 1.1500 0.0200 -0.0018
B1 H1d 1 1.1500 0.0200 0.0110
C2 C1 1 1.3900 0.0100 0.0096
C3 C2 1 1.3900 0.0100 0.0517
C4 C3 1 1.3900 0.0100 -0.0116

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
H1a H1b 1 4
H1a H1c 1 4
H1a H1d 1 4
H1b H1c 1 4
H1b H1d 1 4
H1c H1d 1 4
C15 C13 1 1
C16 C14 1 1
C9 C12 1 2
C9 C11 1 2
C9 C10 1 2
C22 C21 1 2
C3 C1 1 1
C4 C2 1 1
C23 C21 1 2
C23 C22 1 3
C24 C21 1 2
C24 C22 1 3
C24 C23 1 3
C18 C17 1 2
C20 C17 1 2
C20 C18 1 3
C20 C19 1 3
C12 C11 1 3
C12 C10 1 3
C11 C10 1 3
C19 C17 1 2
C19 C18 1 3
C7 C5 1 2
C7 C6 1 3
C8 C5 1 2
C8 C7 1 3
C8 C6 1 3
C6 C5 1 2
C7A C5 1 2
C7A C6A 1 3
C6A C5 1 2
C8A C5 1 2
C8A C7A 1 3
C8A C6A 1 3

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.3116 0.0451 0.0721
2 0.0200 1.5211 0.0112 0.0313
3 0.0200 2.4618 0.0075 0.0181
4 0.0200 1.8689 0.0018 0.0032

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C1 C2 0.0200
C1 P1 0.0200
C1 C5 0.0200
C2 C3 0.0200
C3 C4 0.0200
C4 P1 0.0200
C5 C7 0.0200
C5 C8 0.0200
C5 C6 0.0200
C5 C7A 0.0200
C5 C6A 0.0200
C5 C8A 0.0200

_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_2-La
_database_code_depnum_ccdc_archive 'CCDC 1992253'
loop_
_audit_author_name
_audit_author_address
'Philip cobb'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-03-23 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_manchester_internal_diff_code   rdpm153
_manchester_internal_coll_client FO/JJL
_manchester_internal_coll_user   FO/JJL
_manchester_internal_coll_date   19/9/18
_manchester_internal_process_date 19/9/18
_manchester_internal_process_user FO/JJL
_manchester_internal_solution_date 19/9/18
_manchester_internal_solution_user FO/JJL
_manchester_internal_refinement_date 19/9/18
_manchester_internal_refinement_user JJL
_manchester_internal_validation_date 08/11/19
_manchester_internal_validation_user PJC
_manchester_internal_archive_date ?
_manchester_internal_archive_user ?
_refine_special_details          
;
The DME at O1 is disordered over two orientations. The occupancies of the two were 
allowed to freely refine, converging at a final ratio of 0.56:0.44.

Hydrogen atoms of the BH4 were identified in the diff map.
The B-H bond distances within the BH4 fragments were restrained to be 
approximately 1.15 A.
;
_audit_creation_date             2019-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[La(Htp)2(BH4)2K(DME)2]2'
_chemical_formula_moiety         'C64 H136 B4 K2 La2 O8 P4'
_chemical_formula_sum            'C64 H136 B4 K2 La2 O8 P4'
_chemical_formula_weight         1556.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         LaC32H68B2KO4P2
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   10.6790(2)
_cell_length_b                   21.0788(4)
_cell_length_c                   18.7550(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.041(2)
_cell_angle_gamma                90
_cell_volume                     4180.24(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14004
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1290
_cell_measurement_theta_min      2.0600
_shelx_estimated_absorpt_T_max   0.769
_shelx_estimated_absorpt_T_min   0.731
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.7b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -22 17 0.1253
15 -3 -2 0.1100
-15 -3 7 0.1386
-1 23 -16 0.1038
-3 12 24 0.1042
5 -4 -26 0.1178
-1 -29 -5 0.1120
-12 18 4 0.1638
14 -6 -12 0.0894
5 -27 6 0.1448
-12 -7 -10 0.1236
12 5 12 0.1077
6 17 18 0.1024
-4 -13 -22 0.1189
1 4 26 0.1007

_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.226
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
-5.0000 -22.0000 17.0000 0.0397 -0.1561 0.9980
15.0000 -3.0000 -2.0000 0.1718 -0.9175 -0.3691
-15.0000 -3.0000 7.0000 -0.1232 0.7931 0.6129
-1.0000 23.0000 -16.0000 -0.1057 0.5187 -0.8415
-3.0000 12.0000 24.0000 0.9151 0.2463 0.3052
5.0000 -3.9999 -26.0000 -0.7944 -0.2221 -0.5852
-1.0000 -29.0000 -5.0000 -0.7025 -0.3897 0.5926
-12.0000 18.0000 4.0000 0.2210 0.9766 -0.0154
14.0000 -6.0000 -12.0000 -0.2166 -0.8556 -0.4831
5.0000 -27.0000 6.0000 -0.2044 -0.7661 0.6185
-12.0000 -7.0000 -10.0000 -0.6729 0.6410 0.2694
12.0000 5.0000 12.0000 0.6996 -0.6842 -0.1811
6.0000 17.0000 18.0000 0.9904 -0.1678 -0.1743
-4.0000 -13.0000 -22.0000 -1.0052 0.1370 -0.0551
1.0000 4.0000 26.0000 0.9100 -0.1294 0.4266

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40661
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         1.461
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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    -33.00  88.00   0.50    0.50    --   -0.50  62.00 111.00  242
  2  ω     10.00  35.00   0.50    1.00    --    5.00  62.00 110.00   50
  3  ω     45.00  74.00   0.50    1.00    --   -8.30  57.00-180.00   58
  4  ω    -42.00  81.00   0.50    1.00    --   -8.30  57.00  30.00  246
  5  ω    -35.00  21.00   0.50    1.00    --   -8.30  57.00-180.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0192732000
_diffrn_orient_matrix_UB_12      0.0181344000
_diffrn_orient_matrix_UB_13      0.0314704000
_diffrn_orient_matrix_UB_21      -0.0585916000
_diffrn_orient_matrix_UB_22      0.0163605000
_diffrn_orient_matrix_UB_23      -0.0052407000
_diffrn_orient_matrix_UB_31      -0.0264368000
_diffrn_orient_matrix_UB_32      -0.0231405000
_diffrn_orient_matrix_UB_33      0.0209830000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6269
_reflns_number_total             7657
_reflns_odcompleteness_completeness 99.90
_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 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         7657
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.9841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0611
_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 B(H,H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 B1-H1B = B1-H1C = B1-H1D = B1-H1A = B2-H2C = B2-H2D = B2-H2B = B2-H2A
 1.15 with sigma of 0.02
3. Others
 Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(H27C)=Sof(H27D)=1-FVAR(1)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C26A(H26C,H26D), C27(H27A,H27B), C27A(H27C,H27D), C30(H30A,
 H30B), C31(H31A,H31B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C14(H14), C15(H15)
4.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.15741(2) 0.57287(2) 0.71563(2) 0.01974(5) Uani 1 1 d . . . . .
K1 K 0.36576(5) 0.56616(3) 0.93629(3) 0.02822(13) Uani 1 1 d . . . . .
P1 P 0.16076(6) 0.72354(3) 0.72973(4) 0.03195(17) Uani 1 1 d . . . . .
P2 P 0.14059(6) 0.42335(3) 0.69422(4) 0.02773(16) Uani 1 1 d . . . . .
O1 O 0.25901(19) 0.66252(10) 1.00763(14) 0.0555(6) Uani 1 1 d . . . . .
O2 O 0.4722(2) 0.68715(10) 0.93829(14) 0.0642(7) Uani 1 1 d . . . . .
O3 O 0.51903(17) 0.45896(9) 0.91907(10) 0.0351(4) Uani 1 1 d . . . . .
O4 O 0.75186(18) 0.51186(9) 0.97654(11) 0.0412(5) Uani 1 1 d . . . . .
C1 C 0.2006(2) 0.69632(12) 0.64641(15) 0.0311(6) Uani 1 1 d . . . . .
C2 C 0.0973(2) 0.66563(12) 0.60652(16) 0.0333(6) Uani 1 1 d . . . . .
H2 H 0.100115 0.647673 0.560311 0.040 Uiso 1 1 calc R . . . .
C3 C -0.0113(2) 0.66397(12) 0.64161(17) 0.0355(7) Uani 1 1 d . . . . .
H3 H -0.088093 0.644113 0.621544 0.043 Uiso 1 1 calc R . . . .
C4 C 0.0045(2) 0.69426(11) 0.70865(16) 0.0318(6) Uani 1 1 d . . . . .
C5 C -0.1029(3) 0.71270(13) 0.75075(19) 0.0448(8) Uani 1 1 d . . . . .
C6 C -0.2101(3) 0.66381(16) 0.7447(2) 0.0666(12) Uani 1 1 d . . . . .
H6A H -0.237998 0.654160 0.693850 0.100 Uiso 1 1 calc GR . . . .
H6B H -0.281223 0.681108 0.766366 0.100 Uiso 1 1 calc GR . . . .
H6C H -0.179767 0.624907 0.770057 0.100 Uiso 1 1 calc GR . . . .
C7 C -0.1576(3) 0.77601(15) 0.7176(2) 0.0602(10) Uani 1 1 d . . . . .
H7A H -0.090141 0.807843 0.720600 0.090 Uiso 1 1 calc GR . . . .
H7B H -0.224598 0.790961 0.744160 0.090 Uiso 1 1 calc GR . . . .
H7C H -0.192488 0.769208 0.666996 0.090 Uiso 1 1 calc GR . . . .
C8 C -0.0546(3) 0.72364(16) 0.83000(19) 0.0554(9) Uani 1 1 d . . . . .
H8A H -0.019575 0.684015 0.851661 0.083 Uiso 1 1 calc GR . . . .
H8B H -0.124609 0.737708 0.854809 0.083 Uiso 1 1 calc GR . . . .
H8C H 0.011412 0.756264 0.834579 0.083 Uiso 1 1 calc GR . . . .
C9 C 0.3214(3) 0.71683(13) 0.61657(17) 0.0391(7) Uani 1 1 d . . . . .
C10 C 0.3588(3) 0.66966(17) 0.5621(2) 0.0620(10) Uani 1 1 d . . . . .
H10A H 0.375318 0.628245 0.585304 0.093 Uiso 1 1 calc GR . . . .
H10B H 0.435356 0.684618 0.544034 0.093 Uiso 1 1 calc GR . . . .
H10C H 0.289987 0.665668 0.521963 0.093 Uiso 1 1 calc GR . . . .
C11 C 0.4315(3) 0.72654(15) 0.67745(19) 0.0501(8) Uani 1 1 d . . . . .
H11A H 0.406575 0.756935 0.712421 0.075 Uiso 1 1 calc GR . . . .
H11B H 0.505027 0.742976 0.657383 0.075 Uiso 1 1 calc GR . . . .
H11C H 0.453340 0.685925 0.701437 0.075 Uiso 1 1 calc GR . . . .
C12 C 0.2934(3) 0.78173(16) 0.5803(2) 0.0640(11) Uani 1 1 d . . . . .
H12A H 0.221329 0.777832 0.542010 0.096 Uiso 1 1 calc GR . . . .
H12B H 0.367805 0.796184 0.559646 0.096 Uiso 1 1 calc GR . . . .
H12C H 0.273266 0.812529 0.616167 0.096 Uiso 1 1 calc GR . . . .
C13 C -0.0024(2) 0.46326(12) 0.66067(15) 0.0296(6) Uani 1 1 d . . . . .
C14 C 0.0149(2) 0.50277(12) 0.60344(15) 0.0313(6) Uani 1 1 d . . . . .
H14 H -0.050543 0.528369 0.578835 0.038 Uiso 1 1 calc R . . . .
C15 C 0.1389(2) 0.50127(12) 0.58533(14) 0.0292(6) Uani 1 1 d . . . . .
H15 H 0.164892 0.526098 0.547751 0.035 Uiso 1 1 calc R . . . .
C16 C 0.2196(2) 0.45984(12) 0.62789(14) 0.0271(6) Uani 1 1 d . . . . .
C17 C 0.3471(2) 0.43683(13) 0.61048(16) 0.0337(7) Uani 1 1 d . . . . .
C18 C 0.3182(3) 0.38201(19) 0.5567(2) 0.0752(13) Uani 1 1 d . . . . .
H18A H 0.274544 0.348022 0.579040 0.113 Uiso 1 1 calc GR . . . .
H18B H 0.397412 0.365660 0.543118 0.113 Uiso 1 1 calc GR . . . .
H18C H 0.264044 0.397395 0.513654 0.113 Uiso 1 1 calc GR . . . .
C19 C 0.4297(3) 0.41088(14) 0.67725(18) 0.0432(8) Uani 1 1 d . . . . .
H19A H 0.449168 0.445047 0.712497 0.065 Uiso 1 1 calc GR . . . .
H19B H 0.508540 0.394074 0.663575 0.065 Uiso 1 1 calc GR . . . .
H19C H 0.384368 0.376890 0.698483 0.065 Uiso 1 1 calc GR . . . .
C20 C 0.4216(3) 0.48847(16) 0.57709(19) 0.0506(8) Uani 1 1 d . . . . .
H20A H 0.370743 0.504851 0.533420 0.076 Uiso 1 1 calc GR . . . .
H20B H 0.500428 0.470484 0.564799 0.076 Uiso 1 1 calc GR . . . .
H20C H 0.441164 0.523107 0.611718 0.076 Uiso 1 1 calc GR . . . .
C21 C -0.1304(2) 0.44515(13) 0.68238(19) 0.0404(8) Uani 1 1 d . . . . .
C22 C -0.1156(3) 0.41854(15) 0.7588(2) 0.0549(9) Uani 1 1 d . . . . .
H22A H -0.060954 0.381023 0.761819 0.082 Uiso 1 1 calc GR . . . .
H22B H -0.198879 0.406692 0.770880 0.082 Uiso 1 1 calc GR . . . .
H22C H -0.077636 0.450823 0.792715 0.082 Uiso 1 1 calc GR . . . .
C23 C -0.1867(3) 0.39338(16) 0.6292(2) 0.0609(11) Uani 1 1 d . . . . .
H23A H -0.199629 0.410708 0.580226 0.091 Uiso 1 1 calc GR . . . .
H23B H -0.267959 0.379225 0.642199 0.091 Uiso 1 1 calc GR . . . .
H23C H -0.128371 0.357327 0.631371 0.091 Uiso 1 1 calc GR . . . .
C24 C -0.2212(3) 0.50146(15) 0.6771(2) 0.0574(10) Uani 1 1 d . . . . .
H24A H -0.185616 0.535023 0.710036 0.086 Uiso 1 1 calc GR . . . .
H24B H -0.302654 0.487788 0.690290 0.086 Uiso 1 1 calc GR . . . .
H24C H -0.233675 0.517694 0.627675 0.086 Uiso 1 1 calc GR . . . .
C25 C 0.1376(3) 0.65687(18) 1.0277(2) 0.0596(10) Uani 1 1 d . . . . .
H25A H 0.074346 0.670528 0.987712 0.089 Uiso 1 1 calc GR . . . .
H25B H 0.131734 0.683600 1.069860 0.089 Uiso 1 1 calc GR . . . .
H25C H 0.122115 0.612537 1.039555 0.089 Uiso 1 1 calc GR . . . .
C26 C 0.2732(14) 0.7207(8) 0.9833(9) 0.055(3) Uani 0.58(2) 1 d . . P A 1
H26A H 0.241264 0.752035 1.015767 0.066 Uiso 0.58(2) 1 calc R . P A 1
H26B H 0.224100 0.725529 0.934774 0.066 Uiso 0.58(2) 1 calc R . P A 1
C26A C 0.323(2) 0.7245(8) 1.0049(11) 0.055(5) Uani 0.42(2) 1 d . . P A 2
H26C H 0.380426 0.730173 1.050533 0.065 Uiso 0.42(2) 1 calc R . P A 2
H26D H 0.257485 0.758142 1.002871 0.065 Uiso 0.42(2) 1 calc R . P A 2
C27 C 0.4109(11) 0.7325(5) 0.9799(9) 0.053(3) Uani 0.58(2) 1 d . . P A 1
H27A H 0.419869 0.775196 0.959344 0.063 Uiso 0.58(2) 1 calc R . P A 1
H27B H 0.456335 0.732798 1.029692 0.063 Uiso 0.58(2) 1 calc R . P A 1
C27A C 0.3989(15) 0.7354(7) 0.9424(11) 0.054(4) Uani 0.42(2) 1 d . . P A 2
H27C H 0.340852 0.740337 0.896759 0.065 Uiso 0.42(2) 1 calc R . P A 2
H27D H 0.449914 0.774596 0.950874 0.065 Uiso 0.42(2) 1 calc R . P A 2
C28 C 0.5479(5) 0.70745(19) 0.8886(2) 0.0957(16) Uani 1 1 d . . . . .
H28A H 0.580321 0.670560 0.865101 0.144 Uiso 1 1 calc GR . . . .
H28B H 0.618948 0.732105 0.913145 0.144 Uiso 1 1 calc GR . . . .
H28C H 0.498048 0.734036 0.852232 0.144 Uiso 1 1 calc GR . . . .
C29 C 0.4348(3) 0.40789(13) 0.89512(17) 0.0418(7) Uani 1 1 d . . . . .
H29A H 0.369017 0.404751 0.926534 0.063 Uiso 1 1 calc GR . . . .
H29B H 0.482351 0.368031 0.896898 0.063 Uiso 1 1 calc GR . . . .
H29C H 0.395403 0.415997 0.845570 0.063 Uiso 1 1 calc GR . . . .
C30 C 0.6218(2) 0.46058(13) 0.87913(16) 0.0351(7) Uani 1 1 d . . . . .
H30A H 0.589858 0.463774 0.827092 0.042 Uiso 1 1 calc R . . . .
H30B H 0.671640 0.421004 0.887280 0.042 Uiso 1 1 calc R . . . .
C31 C 0.7047(3) 0.51711(14) 0.90249(15) 0.0357(7) Uani 1 1 d . . . . .
H31A H 0.775945 0.518949 0.874004 0.043 Uiso 1 1 calc R . . . .
H31B H 0.654978 0.556692 0.893752 0.043 Uiso 1 1 calc R . . . .
C32 C 0.8361(3) 0.56228(15) 0.99958(19) 0.0519(9) Uani 1 1 d . . . . .
H32A H 0.793988 0.602956 0.987486 0.078 Uiso 1 1 calc GR . . . .
H32B H 0.911459 0.559067 0.975362 0.078 Uiso 1 1 calc GR . . . .
H32C H 0.861070 0.559620 1.051807 0.078 Uiso 1 1 calc GR . . . .
B1 B 0.0867(3) 0.55685(16) 0.84843(18) 0.0327(7) Uani 1 1 d D . . . .
H1A H 0.145(2) 0.5153(10) 0.8359(16) 0.049 Uiso 1 1 d DR . . . .
H1B H 0.146(2) 0.6019(10) 0.8464(16) 0.049 Uiso 1 1 d DR . . . .
H1C H 0.005(2) 0.5590(13) 0.8027(13) 0.049 Uiso 1 1 d DR . . . .
H1D H 0.054(3) 0.5498(13) 0.9019(11) 0.049 Uiso 1 1 d DR . . . .
B2 B 0.4090(3) 0.57276(15) 0.76687(18) 0.0284(7) Uani 1 1 d D . . . .
H2A H 0.5128(16) 0.5765(12) 0.7834(15) 0.043 Uiso 1 1 d DR . . . .
H2B H 0.380(2) 0.5773(12) 0.7076(10) 0.043 Uiso 1 1 d DR . . . .
H2C H 0.357(2) 0.6114(11) 0.7912(14) 0.043 Uiso 1 1 d DR . . . .
H2D H 0.364(2) 0.5268(10) 0.7825(15) 0.043 Uiso 1 1 d DR . . . .


_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 P1 3.1869(7) . ?
La1 P2 3.1790(7) . ?
La1 C1 2.973(2) . ?
La1 C2 2.838(3) . ?
La1 C3 2.857(3) . ?
La1 C4 3.029(2) . ?
La1 C13 2.970(2) . ?
La1 C14 2.834(3) . ?
La1 C15 2.855(3) . ?
La1 C16 3.022(2) . ?
La1 B1 2.723(3) . ?
La1 H1A 2.58(3) . ?
La1 H1B 2.55(3) . ?
La1 H1C 2.48(3) . ?
La1 B2 2.723(3) . ?
La1 H2B 2.40(3) . ?
La1 H2C 2.52(3) . ?
La1 H2D 2.57(3) . ?
K1 O1 2.765(2) . ?
K1 O2 2.790(2) . ?
K1 O3 2.867(2) 3_667 ?
K1 O3 2.8350(18) . ?
K1 O4 2.744(2) 3_667 ?
K1 B1 3.204(3) . ?
K1 H1A 3.00(3) . ?
K1 H1B 2.80(3) . ?
K1 B2 3.277(3) . ?
K1 H2C 2.87(3) . ?
K1 H2D 3.00(3) . ?
P1 C1 1.771(3) . ?
P1 C4 1.772(3) . ?
P2 C13 1.779(3) . ?
P2 C16 1.773(3) . ?
O1 C25 1.405(4) . ?
O1 C26 1.325(16) . ?
O1 C26A 1.478(18) . ?
O2 C27 1.447(11) . ?
O2 C27A 1.293(15) . ?
O2 C28 1.385(4) . ?
O3 C29 1.434(3) . ?
O3 C30 1.413(3) . ?
O4 C31 1.414(3) . ?
O4 C32 1.420(3) . ?
C1 C2 1.401(4) . ?
C1 C9 1.538(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.412(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(4) . ?
C4 C5 1.530(4) . ?
C5 C6 1.533(4) . ?
C5 C7 1.552(4) . ?
C5 C8 1.521(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.518(4) . ?
C9 C11 1.534(4) . ?
C9 C12 1.538(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.391(4) . ?
C13 C21 1.528(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.412(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(4) . ?
C16 C17 1.524(3) . ?
C17 C18 1.536(4) . ?
C17 C19 1.529(4) . ?
C17 C20 1.532(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.526(5) . ?
C21 C23 1.543(4) . ?
C21 C24 1.527(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.50(2) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.53(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.512(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
B1 H1A 1.120(17) . ?
B1 H1B 1.143(17) . ?
B1 H1C 1.136(17) . ?
B1 H1D 1.115(17) . ?
B2 H2A 1.112(17) . ?
B2 H2B 1.116(17) . ?
B2 H2C 1.120(17) . ?
B2 H2D 1.137(17) . ?

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
P1 La1 H1A 113.4(5) . . ?
P1 La1 H1B 71.5(5) . . ?
P1 La1 H1C 93.7(6) . . ?
P1 La1 H2B 88.1(6) . . ?
P1 La1 H2C 68.5(5) . . ?
P1 La1 H2D 109.7(5) . . ?
P2 La1 P1 176.656(18) . . ?
P2 La1 H1A 68.6(5) . . ?
P2 La1 H1B 110.5(5) . . ?
P2 La1 H1C 86.3(6) . . ?
P2 La1 H2B 94.0(6) . . ?
P2 La1 H2C 114.8(5) . . ?
P2 La1 H2D 73.5(5) . . ?
C1 La1 P1 33.20(6) . . ?
C1 La1 P2 145.30(6) . . ?
C1 La1 C4 49.99(7) . . ?
C1 La1 C16 113.15(8) . . ?
C1 La1 H1A 145.4(5) . . ?
C1 La1 H1B 104.0(5) . . ?
C1 La1 H1C 123.2(6) . . ?
C1 La1 H2B 74.0(6) . . ?
C1 La1 H2C 78.1(6) . . ?
C1 La1 H2D 111.6(4) . . ?
C2 La1 P1 51.10(6) . . ?
C2 La1 P2 126.08(6) . . ?
C2 La1 C1 27.78(7) . . ?
C2 La1 C3 28.71(8) . . ?
C2 La1 C4 47.20(8) . . ?
C2 La1 C13 102.98(8) . . ?
C2 La1 C15 76.43(8) . . ?
C2 La1 C16 101.26(8) . . ?
C2 La1 H1A 157.0(4) . . ?
C2 La1 H1B 119.5(6) . . ?
C2 La1 H1C 116.9(5) . . ?
C2 La1 H2B 93.1(5) . . ?
C2 La1 H2C 105.8(6) . . ?
C2 La1 H2D 134.7(4) . . ?
C3 La1 P1 50.91(6) . . ?
C3 La1 P2 125.76(6) . . ?
C3 La1 C1 47.56(7) . . ?
C3 La1 C4 27.30(8) . . ?
C3 La1 C13 93.53(8) . . ?
C3 La1 C16 115.92(8) . . ?
C3 La1 H1A 129.5(4) . . ?
C3 La1 H1B 101.2(6) . . ?
C3 La1 H1C 88.4(5) . . ?
C3 La1 H2B 120.4(5) . . ?
C3 La1 H2C 118.8(5) . . ?
C3 La1 H2D 158.6(4) . . ?
C4 La1 P1 33.00(5) . . ?
C4 La1 P2 144.24(5) . . ?
C4 La1 H1A 110.0(4) . . ?
C4 La1 H1B 74.9(6) . . ?
C4 La1 H1C 74.2(6) . . ?
C4 La1 H2B 119.8(6) . . ?
C4 La1 H2C 99.2(5) . . ?
C4 La1 H2D 139.5(5) . . ?
C13 La1 P1 143.45(5) . . ?
C13 La1 P2 33.42(5) . . ?
C13 La1 C1 130.25(8) . . ?
C13 La1 C4 111.22(7) . . ?
C13 La1 C16 49.98(7) . . ?
C13 La1 H1A 80.9(6) . . ?
C13 La1 H1B 114.7(4) . . ?
C13 La1 H1C 74.8(6) . . ?
C13 La1 H2B 122.2(6) . . ?
C13 La1 H2C 147.6(5) . . ?
C13 La1 H2D 106.7(5) . . ?
C14 La1 P1 125.44(6) . . ?
C14 La1 P2 51.27(6) . . ?
C14 La1 C1 103.42(8) . . ?
C14 La1 C2 77.29(8) . . ?
C14 La1 C3 75.70(8) . . ?
C14 La1 C4 100.26(7) . . ?
C14 La1 C13 27.61(8) . . ?
C14 La1 C15 28.74(7) . . ?
C14 La1 C16 47.20(7) . . ?
C14 La1 H1A 108.5(6) . . ?
C14 La1 H1B 138.3(5) . . ?
C14 La1 H1C 95.4(5) . . ?
C14 La1 H2B 114.0(5) . . ?
C14 La1 H2C 155.4(4) . . ?
C14 La1 H2D 120.0(6) . . ?
C15 La1 P1 126.61(6) . . ?
C15 La1 P2 51.10(6) . . ?
C15 La1 C1 94.89(8) . . ?
C15 La1 C3 88.62(8) . . ?
C15 La1 C4 115.92(8) . . ?
C15 La1 C13 47.48(7) . . ?
C15 La1 C16 27.30(7) . . ?
C15 La1 H1A 119.6(5) . . ?
C15 La1 H1B 160.7(4) . . ?
C15 La1 H1C 121.9(5) . . ?
C15 La1 H2B 85.3(5) . . ?
C15 La1 H2C 127.1(4) . . ?
C15 La1 H2D 99.8(6) . . ?
C16 La1 P1 146.12(5) . . ?
C16 La1 P2 33.11(5) . . ?
C16 La1 C4 143.21(8) . . ?
C16 La1 H1A 98.5(4) . . ?
C16 La1 H1B 139.3(5) . . ?
C16 La1 H1C 118.7(6) . . ?
C16 La1 H2B 72.7(6) . . ?
C16 La1 H2C 109.1(4) . . ?
C16 La1 H2D 74.3(6) . . ?
B1 La1 P1 92.81(7) . . ?
B1 La1 P2 88.54(7) . . ?
B1 La1 C1 126.00(9) . . ?
B1 La1 C2 132.94(9) . . ?
B1 La1 C3 106.91(9) . . ?
B1 La1 C4 85.83(9) . . ?
B1 La1 C13 90.09(9) . . ?
B1 La1 C14 115.19(9) . . ?
B1 La1 C15 136.25(9) . . ?
B1 La1 C16 120.70(9) . . ?
B1 La1 H1A 24.2(4) . . ?
B1 La1 H1B 24.8(4) . . ?
B1 La1 H1C 24.7(4) . . ?
B1 La1 B2 93.63(10) . . ?
B1 La1 H2B 117.7(4) . . ?
B1 La1 H2C 81.1(6) . . ?
B1 La1 H2D 80.6(6) . . ?
H1A La1 H1B 41.9(7) . . ?
H1A La1 H1C 41.5(7) . . ?
H1A La1 H2B 104.1(7) . . ?
H1A La1 H2C 78.5(9) . . ?
H1A La1 H2D 62.6(7) . . ?
H1B La1 H1C 43.0(7) . . ?
H1B La1 H2B 103.5(7) . . ?
H1B La1 H2C 62.1(7) . . ?
H1B La1 H2D 77.0(9) . . ?
H1C La1 H2B 142.4(6) . . ?
H1C La1 H2C 104.4(7) . . ?
H1C La1 H2D 103.4(7) . . ?
B2 La1 P1 88.42(7) . . ?
B2 La1 P2 94.55(7) . . ?
B2 La1 C1 87.10(8) . . ?
B2 La1 C2 111.56(9) . . ?
B2 La1 C3 134.10(8) . . ?
B2 La1 C4 121.02(8) . . ?
B2 La1 C13 127.76(8) . . ?
B2 La1 C14 131.48(9) . . ?
B2 La1 C15 104.39(9) . . ?
B2 La1 C16 84.87(8) . . ?
B2 La1 H1A 81.9(6) . . ?
B2 La1 H1B 80.8(6) . . ?
B2 La1 H1C 118.3(4) . . ?
B2 La1 H2B 24.1(4) . . ?
B2 La1 H2C 24.3(4) . . ?
B2 La1 H2D 24.6(4) . . ?
H2B La1 H2C 42.2(6) . . ?
H2B La1 H2D 42.0(6) . . ?
H2C La1 H2D 41.2(7) . . ?
O1 K1 O2 61.10(7) . . ?
O1 K1 O3 80.17(7) . 3_667 ?
O1 K1 O3 157.60(7) . . ?
O1 K1 B1 82.93(8) . . ?
O1 K1 H1A 103.0(4) . . ?
O1 K1 H1B 74.0(6) . . ?
O1 K1 B2 124.16(8) . . ?
O1 K1 H2C 104.7(4) . . ?
O1 K1 H2D 136.1(5) . . ?
O2 K1 O3 119.30(7) . . ?
O2 K1 O3 92.06(7) . 3_667 ?
O2 K1 B1 114.26(9) . . ?
O2 K1 H1A 128.1(5) . . ?
O2 K1 H1B 93.9(4) . . ?
O2 K1 B2 82.06(8) . . ?
O2 K1 H2C 70.7(5) . . ?
O2 K1 H2D 102.3(3) . . ?
O3 K1 O3 77.43(6) . 3_667 ?
O3 K1 B1 136.11(7) 3_667 . ?
O3 K1 B1 113.77(7) . . ?
O3 K1 H1A 136.3(6) 3_667 . ?
O3 K1 H1A 93.4(3) . . ?
O3 K1 H1B 146.4(6) 3_667 . ?
O3 K1 H1B 126.6(5) . . ?
O3 K1 B2 145.63(7) 3_667 . ?
O3 K1 B2 76.21(7) . . ?
O3 K1 H2C 95.8(4) . . ?
O3 K1 H2C 155.7(5) 3_667 . ?
O3 K1 H2D 66.2(5) . . ?
O3 K1 H2D 143.5(5) 3_667 . ?
O4 K1 O1 84.14(7) 3_667 . ?
O4 K1 O2 139.41(7) 3_667 . ?
O4 K1 O3 59.81(6) 3_667 3_667 ?
O4 K1 O3 84.83(6) 3_667 . ?
O4 K1 B1 78.42(8) 3_667 . ?
O4 K1 H1A 77.0(6) 3_667 . ?
O4 K1 H1B 96.0(5) 3_667 . ?
O4 K1 B2 137.85(7) 3_667 . ?
O4 K1 H2C 143.7(5) 3_667 . ?
O4 K1 H2D 117.7(3) 3_667 . ?
B1 K1 H1A 20.5(3) . . ?
B1 K1 H1B 20.6(4) . . ?
B1 K1 B2 75.57(8) . . ?
B1 K1 H2C 68.1(5) . . ?
B1 K1 H2D 66.9(5) . . ?
H1A K1 H1B 36.7(6) . . ?
H1A K1 H2C 66.6(8) . . ?
H1A K1 H2D 53.0(6) . . ?
H1B K1 H2C 54.9(7) . . ?
H1B K1 H2D 66.6(8) . . ?
B2 K1 H1A 67.1(5) . . ?
B2 K1 H1B 68.0(6) . . ?
B2 K1 H2C 19.6(3) . . ?
B2 K1 H2D 20.3(3) . . ?
H2C K1 H2D 35.5(6) . . ?
C1 P1 La1 66.75(8) . . ?
C1 P1 C4 91.43(13) . . ?
C4 P1 La1 68.59(8) . . ?
C13 P2 La1 66.83(8) . . ?
C16 P2 La1 68.56(8) . . ?
C16 P2 C13 90.90(13) . . ?
C25 O1 K1 121.73(18) . . ?
C25 O1 C26A 122.1(9) . . ?
C26 O1 K1 116.0(8) . . ?
C26 O1 C25 109.0(7) . . ?
C26A O1 K1 114.2(8) . . ?
C27 O2 K1 113.3(4) . . ?
C27A O2 K1 118.1(7) . . ?
C27A O2 C28 102.3(8) . . ?
C28 O2 K1 123.3(2) . . ?
C28 O2 C27 120.7(6) . . ?
K1 O3 K1 102.57(6) . 3_667 ?
C29 O3 K1 108.97(16) . 3_667 ?
C29 O3 K1 106.68(15) . . ?
C30 O3 K1 123.00(15) . . ?
C30 O3 K1 104.12(15) . 3_667 ?
C30 O3 C29 110.6(2) . . ?
C31 O4 K1 120.14(15) . 3_667 ?
C31 O4 C32 111.3(2) . . ?
C32 O4 K1 126.19(18) . 3_667 ?
P1 C1 La1 80.06(9) . . ?
C2 C1 La1 70.77(14) . . ?
C2 C1 P1 110.6(2) . . ?
C2 C1 C9 124.9(3) . . ?
C9 C1 La1 126.45(16) . . ?
C9 C1 P1 123.1(2) . . ?
La1 C2 H2 110.5 . . ?
C1 C2 La1 81.45(15) . . ?
C1 C2 H2 123.2 . . ?
C1 C2 C3 113.5(3) . . ?
C3 C2 La1 76.38(15) . . ?
C3 C2 H2 123.2 . . ?
La1 C3 H3 110.3 . . ?
C2 C3 La1 74.91(14) . . ?
C2 C3 H3 123.1 . . ?
C4 C3 La1 83.19(15) . . ?
C4 C3 C2 113.8(2) . . ?
C4 C3 H3 123.1 . . ?
P1 C4 La1 78.41(8) . . ?
C3 C4 La1 69.50(14) . . ?
C3 C4 P1 110.5(2) . . ?
C3 C4 C5 125.1(2) . . ?
C5 C4 La1 129.10(18) . . ?
C5 C4 P1 123.1(2) . . ?
C4 C5 C6 113.4(2) . . ?
C4 C5 C7 106.2(3) . . ?
C6 C5 C7 108.2(3) . . ?
C8 C5 C4 111.5(2) . . ?
C8 C5 C6 108.8(3) . . ?
C8 C5 C7 108.6(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C9 C12 106.9(2) . . ?
C10 C9 C1 112.0(2) . . ?
C10 C9 C11 109.9(3) . . ?
C10 C9 C12 109.8(3) . . ?
C11 C9 C1 111.2(2) . . ?
C11 C9 C12 106.9(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2 C13 La1 79.75(9) . . ?
C14 C13 La1 70.74(14) . . ?
C14 C13 P2 110.84(19) . . ?
C14 C13 C21 125.1(2) . . ?
C21 C13 La1 126.42(17) . . ?
C21 C13 P2 122.9(2) . . ?
La1 C14 H14 110.3 . . ?
C13 C14 La1 81.65(15) . . ?
C13 C14 H14 123.1 . . ?
C13 C14 C15 113.7(2) . . ?
C15 C14 La1 76.48(14) . . ?
C15 C14 H14 123.1 . . ?
La1 C15 H15 110.6 . . ?
C14 C15 La1 74.78(14) . . ?
C14 C15 H15 123.2 . . ?
C16 C15 La1 82.99(15) . . ?
C16 C15 C14 113.6(2) . . ?
C16 C15 H15 123.2 . . ?
P2 C16 La1 78.32(9) . . ?
C15 C16 La1 69.71(14) . . ?
C15 C16 P2 110.86(19) . . ?
C15 C16 C17 125.1(2) . . ?
C17 C16 La1 129.71(16) . . ?
C17 C16 P2 122.7(2) . . ?
C16 C17 C18 106.0(2) . . ?
C16 C17 C19 111.7(2) . . ?
C16 C17 C20 113.1(2) . . ?
C19 C17 C18 108.0(3) . . ?
C19 C17 C20 108.4(2) . . ?
C20 C17 C18 109.5(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 C23 106.7(2) . . ?
C22 C21 C13 111.3(2) . . ?
C22 C21 C23 109.1(3) . . ?
C22 C21 C24 109.1(3) . . ?
C24 C21 C13 111.9(2) . . ?
C24 C21 C23 108.7(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C26 H26A 109.9 . . ?
O1 C26 H26B 109.9 . . ?
O1 C26 C27 109.1(11) . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
O1 C26A H26C 108.0 . . ?
O1 C26A H26D 108.0 . . ?
O1 C26A C27A 117.0(14) . . ?
H26C C26A H26D 107.3 . . ?
C27A C26A H26C 108.0 . . ?
C27A C26A H26D 108.0 . . ?
O2 C27 C26 115.7(11) . . ?
O2 C27 H27A 108.3 . . ?
O2 C27 H27B 108.3 . . ?
C26 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
O2 C27A C26A 108.6(14) . . ?
O2 C27A H27C 110.0 . . ?
O2 C27A H27D 110.0 . . ?
C26A C27A H27C 110.0 . . ?
C26A C27A H27D 110.0 . . ?
H27C C27A H27D 108.4 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
K1 C30 H30A 161.5 3_667 . ?
K1 C30 H30B 76.5 3_667 . ?
O3 C30 K1 52.78(13) . 3_667 ?
O3 C30 H30A 109.8 . . ?
O3 C30 H30B 109.8 . . ?
O3 C30 C31 109.4(2) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 K1 84.28(16) . 3_667 ?
C31 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
O4 C31 C30 109.7(2) . . ?
O4 C31 H31A 109.7 . . ?
O4 C31 H31B 109.7 . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
La1 B1 K1 96.07(9) . . ?
La1 B1 H1A 70.7(15) . . ?
La1 B1 H1B 69.0(15) . . ?
La1 B1 H1C 65.6(15) . . ?
La1 B1 H1D 178.0(15) . . ?
K1 B1 H1A 69.4(15) . . ?
K1 B1 H1B 59.3(15) . . ?
K1 B1 H1C 161.4(15) . . ?
K1 B1 H1D 85.9(15) . . ?
H1A B1 H1B 108(2) . . ?
H1A B1 H1C 105(2) . . ?
H1A B1 H1D 110(2) . . ?
H1B B1 H1C 108(2) . . ?
H1B B1 H1D 112(2) . . ?
H1C B1 H1D 112(2) . . ?
La1 B2 K1 94.39(9) . . ?
La1 B2 H2A 174.0(15) . . ?
La1 B2 H2B 61.6(14) . . ?
La1 B2 H2C 67.6(14) . . ?
La1 B2 H2D 70.1(13) . . ?
K1 B2 H2A 90.2(15) . . ?
K1 B2 H2B 155.9(14) . . ?
K1 B2 H2C 59.3(14) . . ?
K1 B2 H2D 65.9(14) . . ?
H2A B2 H2B 114(2) . . ?
H2A B2 H2C 112(2) . . ?
H2A B2 H2D 115.4(19) . . ?
H2B B2 H2C 105.0(19) . . ?
H2B B2 H2D 105.1(19) . . ?
H2C B2 H2D 105(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 P1 C1 C2 64.95(17) . . . . ?
La1 P1 C1 C9 -127.3(2) . . . . ?
La1 P1 C4 C3 -62.71(17) . . . . ?
La1 P1 C4 C5 129.4(2) . . . . ?
La1 P2 C13 C14 64.69(17) . . . . ?
La1 P2 C13 C21 -127.0(2) . . . . ?
La1 P2 C16 C15 -62.76(16) . . . . ?
La1 P2 C16 C17 130.0(2) . . . . ?
La1 C1 C2 C3 71.03(19) . . . . ?
La1 C1 C9 C10 54.8(3) . . . . ?
La1 C1 C9 C11 -68.6(3) . . . . ?
La1 C1 C9 C12 175.0(2) . . . . ?
La1 C2 C3 C4 75.3(2) . . . . ?
La1 C3 C4 P1 68.34(14) . . . . ?
La1 C3 C4 C5 -124.1(2) . . . . ?
La1 C4 C5 C6 -53.7(4) . . . . ?
La1 C4 C5 C7 -172.38(19) . . . . ?
La1 C4 C5 C8 69.5(3) . . . . ?
La1 C13 C14 C15 71.18(19) . . . . ?
La1 C13 C21 C22 -71.8(3) . . . . ?
La1 C13 C21 C23 169.3(2) . . . . ?
La1 C13 C21 C24 50.6(4) . . . . ?
La1 C14 C15 C16 75.10(19) . . . . ?
La1 C15 C16 P2 68.17(14) . . . . ?
La1 C15 C16 C17 -124.9(2) . . . . ?
La1 C16 C17 C18 -173.5(2) . . . . ?
La1 C16 C17 C19 69.2(3) . . . . ?
La1 C16 C17 C20 -53.4(3) . . . . ?
K1 O1 C26 C27 -52.6(16) . . . . ?
K1 O1 C26A C27A 23(2) . . . . ?
K1 O2 C27 C26 -29.3(16) . . . . ?
K1 O2 C27A C26A 50(2) . . . . ?
K1 O3 C30 K1 115.52(16) . . . 3_667 ?
K1 O3 C30 C31 49.1(3) . . . . ?
K1 O3 C30 C31 -66.4(2) 3_667 . . . ?
K1 O4 C31 C30 -19.7(3) 3_667 . . . ?
K1 C30 C31 O4 13.28(19) 3_667 . . . ?
P1 C1 C2 La1 -70.92(14) . . . . ?
P1 C1 C2 C3 0.1(3) . . . . ?
P1 C1 C9 C10 157.8(2) . . . . ?
P1 C1 C9 C11 34.4(3) . . . . ?
P1 C1 C9 C12 -81.9(3) . . . . ?
P1 C4 C5 C6 -156.4(2) . . . . ?
P1 C4 C5 C7 84.8(3) . . . . ?
P1 C4 C5 C8 -33.3(3) . . . . ?
P2 C13 C14 La1 -70.44(14) . . . . ?
P2 C13 C14 C15 0.7(3) . . . . ?
P2 C13 C21 C22 30.6(3) . . . . ?
P2 C13 C21 C23 -88.3(3) . . . . ?
P2 C13 C21 C24 152.9(2) . . . . ?
P2 C16 C17 C18 83.9(3) . . . . ?
P2 C16 C17 C19 -33.5(3) . . . . ?
P2 C16 C17 C20 -156.1(2) . . . . ?
O1 C26 C27 O2 55(2) . . . . ?
O1 C26A C27A O2 -49(3) . . . . ?
O3 C30 C31 O4 60.5(3) . . . . ?
C1 P1 C4 La1 64.28(9) . . . . ?
C1 P1 C4 C3 1.6(2) . . . . ?
C1 P1 C4 C5 -166.3(2) . . . . ?
C1 C2 C3 La1 -74.2(2) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C2 C1 C9 C10 -36.2(4) . . . . ?
C2 C1 C9 C11 -159.6(3) . . . . ?
C2 C1 C9 C12 84.1(3) . . . . ?
C2 C3 C4 La1 -70.16(19) . . . . ?
C2 C3 C4 P1 -1.8(3) . . . . ?
C2 C3 C4 C5 165.8(2) . . . . ?
C3 C4 C5 C6 37.5(4) . . . . ?
C3 C4 C5 C7 -81.3(3) . . . . ?
C3 C4 C5 C8 160.6(3) . . . . ?
C4 P1 C1 La1 -65.91(9) . . . . ?
C4 P1 C1 C2 -1.0(2) . . . . ?
C4 P1 C1 C9 166.8(2) . . . . ?
C9 C1 C2 La1 121.6(2) . . . . ?
C9 C1 C2 C3 -167.4(2) . . . . ?
C13 P2 C16 La1 64.60(9) . . . . ?
C13 P2 C16 C15 1.8(2) . . . . ?
C13 P2 C16 C17 -165.4(2) . . . . ?
C13 C14 C15 La1 -74.4(2) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C14 C13 C21 C22 -162.8(3) . . . . ?
C14 C13 C21 C23 78.3(3) . . . . ?
C14 C13 C21 C24 -40.4(4) . . . . ?
C14 C15 C16 La1 -69.97(19) . . . . ?
C14 C15 C16 P2 -1.8(3) . . . . ?
C14 C15 C16 C17 165.1(2) . . . . ?
C15 C16 C17 C18 -81.6(3) . . . . ?
C15 C16 C17 C19 161.1(2) . . . . ?
C15 C16 C17 C20 38.5(4) . . . . ?
C16 P2 C13 La1 -66.15(9) . . . . ?
C16 P2 C13 C14 -1.5(2) . . . . ?
C16 P2 C13 C21 166.9(2) . . . . ?
C21 C13 C14 La1 121.5(2) . . . . ?
C21 C13 C14 C15 -167.3(2) . . . . ?
C25 O1 C26 C27 165.5(12) . . . . ?
C25 O1 C26A C27A -140.7(16) . . . . ?
C28 O2 C27 C26 132.7(11) . . . . ?
C28 O2 C27A C26A -171.0(15) . . . . ?
C29 O3 C30 K1 -116.9(2) . . . 3_667 ?
C29 O3 C30 C31 176.7(2) . . . . ?
C32 O4 C31 C30 176.6(2) . . . . ?

loop_
_audit_author_email
?
?
?
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_frame_time 0.5s
_manchester_internal_coll_frame_width 0.5
_manchester_internal_coll_type   custom
_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 4.324
_oxdiff_exptl_absorpt_empirical_full_min 0.508
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-Nd
_database_code_depnum_ccdc_archive 'CCDC 1992250'
loop_
_audit_author_name
_audit_author_address
'Philip cobb'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-03-23 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_1-Nd                
;
PROBLEM: Check Calcd Positive Resid. Density on       Nd2       3.09 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present despite applying the correct absorption correction. It is not chemically significant.
;
_vrf_PLAT973_1-Nd_2              
;
PROBLEM: Check Calcd Positive Resid. Density on       Nd1       3.03 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present despite applying the correct absorption correction. It is not chemically signifi
;
_vrf_RINTA01_1-Nd                
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: This is due to the very poor quality of the crystal and the dataset.
;
_vrf_PLAT020_1-Nd                
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.183 Report
RESPONSE: This is due to the very poor quality of the crystal and the dataset.
;
_vrf_PLAT026_1-Nd                
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        37% Check
RESPONSE: This is due to the very poor quality of the crystal and the dataset.
;
_vrf_PLAT084_1-Nd                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: This is due to the very poor quality of the crystal and the dataset.
;
_vrf_PLAT201_1-Nd                
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: BH4 molecule was refined as isotropic due to being located between two heavy atoms and the poor quality of the data.
;
_vrf_PLAT342_1-Nd                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0275 Ang.
RESPONSE: This is due to the very poor quality of the crystal and the dataset.
;
_vrf_PLAT971_1-Nd                
;
PROBLEM: Check Calcd Resid. Dens.  2.07A   From P2              3.14 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present despite applying the correct absorption correction. It is not chemically significant.
;
_vrf_PLAT971_1-Nd_2              
;
PROBLEM: Check Calcd Resid. Dens.  1.73A   From C3              3.10 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present despite applying the correct absorption correction. It is not chemically signifi
;
_vrf_PLAT971_1-Nd_3              
;
PROBLEM: Check Calcd Resid. Dens.  0.67A   From C14             2.13 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present despite applying the correct absorption correction. It is not chemically signifi
;
_vrf_PLAT971_1-Nd_4              
;
PROBLEM: Check Calcd Resid. Dens.  1.93A   From Nd2             2.05 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present despite applying the correct absorption correction. It is not chemically signifi
;
_vrf_PLAT971_1-Nd_5              
;
PROBLEM: Check Calcd Resid. Dens.  2.60A   From C3              1.78 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present despite applying the correct absorption correction. It is not chemically signifi
;
# Added during the CSD deposition process: Monday 23 March 2020 02:30 PM
# end Validation Reply Form

_manchester_internal_diff_code   adpm586
_manchester_internal_coll_client JJL/DPM
_manchester_internal_coll_user   JJL
_manchester_internal_coll_date   29/4/19
_manchester_internal_process_date 29/4/19
_manchester_internal_process_user JJL
_manchester_internal_solution_date 29/4/19
_manchester_internal_solution_user JJL
_manchester_internal_refinement_date 16/7/19
_manchester_internal_refinement_user JJL
_manchester_internal_validation_date 6/11/19
_manchester_internal_validation_user PJC
_manchester_internal_archive_date ?
_manchester_internal_archive_user ?
_refine_special_details          
;
The tert-butyl groups centred at C17 and C21 is disordered over two orientations. 
The occupancies of the two were allowed to freely refine, converging at a final 
ratio of 0.67:0.33 and 0.76:0.24 respectively. Chemically equivalent C-C bond distances
and 1,2 and 1,3 C-C distances within all tert-butyl groups were restrained to be 
approximately equal.

BH4 molecule was refined as isotropic.
Hydrogen atoms of the BH4 were identified in the diff map.
The B-H bond distances within the BH4 fragments were restrained to be 
approximately 1.15 A. All chemically equivalent H-H distances within the BH4
molecule were refined to be approximately equal. 

Global enhanced rigid bond, and similarity thermal restraints were applied to all atoms in the structure.

The 1,2 C-C distances in all Htp molecules were restrained to be approximately equal.
Chemically equivalent C-C bond distances within all Htp molecules were restrained to
be approximately 1.39 A.

;
_audit_creation_date             2019-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Nd(Htp)2(BH4)]2'
_chemical_formula_moiety         'C48 H88 B2 Nd2 P4'
_chemical_formula_sum            'C48 H88 B2 Nd2 P4'
_chemical_formula_weight         1099.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         C48B2P4Nd2
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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/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'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.3618(13)
_cell_length_b                   12.8239(19)
_cell_length_c                   20.685(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.734(10)
_cell_angle_gamma                90
_cell_volume                     5389.7(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1390
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.9780
_cell_measurement_theta_min      3.3570
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.605
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.7b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
14 -13 -15 0.0852
3 -18 4 0.0304
1 18 -2 0.0694
23 0 16 0.1305
-21 11 -9 0.0522
-15 10 20 0.0678
11 -10 -22 0.0695
-14 -14 13 0.0350

_exptl_crystal_preparation       adpm586
_exptl_crystal_recrystallization_method adpm586
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.103
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
14.0003 -13.0000 -15.0002 0.2443 0.9540 0.1466
2.9997 -17.9995 3.9992 0.8651 0.4768 0.2132
1.0002 17.9995 -1.9991 -0.8809 -0.4657 -0.0549
22.9994 0.0001 16.0001 -0.0274 -0.0453 1.0001
-20.9995 10.9997 -8.9997 -0.4108 -0.4179 -0.8283
-15.0005 10.0001 19.9999 -0.0229 -1.0019 -0.0689
11.0006 -10.0001 -22.0000 0.0387 0.9908 -0.0894
-14.0004 -13.9993 12.9990 0.9905 -0.1120 -0.1198

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1827
_diffrn_reflns_av_unetI/netI     0.3509
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8100
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.694
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.990
_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    -40.00  50.00   1.00   30.00    --  -18.77  57.00 120.00   90
  2  ω    -51.00  52.00   1.00   30.00    --   20.02 -77.00-120.00  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0109512000
_diffrn_orient_matrix_UB_12      -0.0467736000
_diffrn_orient_matrix_UB_13      0.0140265000
_diffrn_orient_matrix_UB_21      0.0148899000
_diffrn_orient_matrix_UB_22      -0.0293901000
_diffrn_orient_matrix_UB_23      -0.0242325000
_diffrn_orient_matrix_UB_31      0.0295829000
_diffrn_orient_matrix_UB_32      -0.0024743000
_diffrn_orient_matrix_UB_33      0.0199813000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1746
_reflns_number_total             4714
_reflns_odcompleteness_completeness 98.08
_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 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.535
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.252
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4714
_refine_ls_number_restraints     897
_refine_ls_R_factor_all          0.2540
_refine_ls_R_factor_gt           0.1188
_refine_ls_restrained_S_all      0.951
_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)+(0.1514P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2827
_refine_ls_wR_factor_ref         0.3781
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H,H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 B1-H1A = B1-H1B = B1-H1C = B1-H1D
 1.15 with sigma of 0.02
 C14-C13 = C15-C14 = C16-C15 = C4-C3 = C3-C2 = C2-C1
 1.39 with sigma of 0.01
 H1C-H1B \\sim H1D-H1B \\sim H1D-H1C \\sim H1A-H1D \\sim H1A-H1B \\sim H1A-H1C
 with sigma of 0.02
 C4-C2 \\sim C3-C1 \\sim C16-C14 \\sim C15-C13
 with sigma of 0.02
 C24-C23 \\sim C24-C22 \\sim C23-C22 \\sim C24A-C22A \\sim C24A-C23A \\sim
C23A-C22A \\sim C20-C19 ~
 C20A-C19A \\sim C19-C18 \\sim C19A-C18A \\sim C20-C18 \\sim C20A-C18A \\sim
C11-C10 \\sim C12-C10 ~
 C12-C11 \\sim C8-C6 \\sim C8-C7 \\sim C7-C6
 with sigma of 0.02
 C24-C21 \\sim C24A-C21 \\sim C22-C21 \\sim C22A-C21 \\sim C23-C21 \\sim
C23A-C21 \\sim C16-C15 \\sim C20A-
 C17 \\sim C20-C17 \\sim C18A-C17 \\sim C18-C17 \\sim C19A-C17 \\sim C19-C17
\\sim C9-C12 \\sim C9-C11 \\sim C9-
 C10 \\sim C8-C5 \\sim C7-C5 \\sim C6-C5
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
 Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(2)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23C)=Sof(H23B)=Sof(H23A)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(2)
6.a Me refined with riding coordinates:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23C,H23B,H23A), C24(H24A,
 H24B,H24C), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F),
 C22A(H22D,H22E,H22F), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.250000 0.20167(15) 0.000000 0.0431(6) Uani 1 2 d S TU P . .
Nd2 Nd 0.250000 0.54091(15) 0.000000 0.0489(6) Uani 1 2 d S TU P . .
P1 P 0.2749(2) 0.2024(6) 0.1483(3) 0.0525(17) Uani 1 1 d . U . . .
P2 P 0.2386(4) 0.7118(8) -0.1005(5) 0.097(3) Uani 1 1 d . U . . .
C1 C 0.3419(8) 0.1399(15) 0.1095(11) 0.052(3) Uani 1 1 d D U . . .
C2 C 0.3181(7) 0.0546(15) 0.0745(10) 0.055(4) Uani 1 1 d D U . . .
H2 H 0.344239 0.015410 0.046867 0.066 Uiso 1 1 calc R . . . .
C3 C 0.2530(7) 0.0311(14) 0.0831(10) 0.057(4) Uani 1 1 d D U . . .
H3 H 0.232219 -0.030439 0.066422 0.069 Uiso 1 1 calc R . . . .
C4 C 0.2207(8) 0.1050(17) 0.1182(11) 0.059(3) Uani 1 1 d D U . . .
C5 C 0.4134(7) 0.1706(14) 0.1228(8) 0.054(4) Uani 1 1 d D U . . .
C6 C 0.4364(9) 0.1048(15) 0.1784(9) 0.069(6) Uani 1 1 d D U . . .
H6A H 0.409336 0.118444 0.214995 0.104 Uiso 1 1 calc R . . . .
H6B H 0.432543 0.031102 0.166145 0.104 Uiso 1 1 calc R . . . .
H6C H 0.482470 0.121070 0.191011 0.104 Uiso 1 1 calc R . . . .
C7 C 0.4218(8) 0.2830(14) 0.1411(10) 0.065(5) Uani 1 1 d D U . . .
H7A H 0.406676 0.327004 0.104323 0.098 Uiso 1 1 calc R . . . .
H7B H 0.395905 0.298449 0.178201 0.098 Uiso 1 1 calc R . . . .
H7C H 0.468411 0.297244 0.152641 0.098 Uiso 1 1 calc R . . . .
C8 C 0.4552(9) 0.1487(17) 0.0677(9) 0.067(6) Uani 1 1 d D U . . .
H8A H 0.440502 0.191894 0.030457 0.101 Uiso 1 1 calc R . . . .
H8B H 0.501239 0.164815 0.080658 0.101 Uiso 1 1 calc R . . . .
H8C H 0.451311 0.074847 0.055792 0.101 Uiso 1 1 calc R . . . .
C9 C 0.1521(8) 0.0917(15) 0.1430(9) 0.069(4) Uani 1 1 d D U . . .
C10 C 0.1229(10) 0.1914(15) 0.1659(11) 0.077(6) Uani 1 1 d D U . . .
H10A H 0.152976 0.223299 0.199111 0.116 Uiso 1 1 calc R . . . .
H10B H 0.115801 0.239456 0.129260 0.116 Uiso 1 1 calc R . . . .
H10C H 0.080675 0.176622 0.184259 0.116 Uiso 1 1 calc R . . . .
C11 C 0.1571(10) 0.0196(18) 0.2003(10) 0.093(7) Uani 1 1 d D U . . .
H11A H 0.187634 0.048977 0.234059 0.139 Uiso 1 1 calc R . . . .
H11B H 0.113549 0.011360 0.217229 0.139 Uiso 1 1 calc R . . . .
H11C H 0.173291 -0.048493 0.186927 0.139 Uiso 1 1 calc R . . . .
C12 C 0.1058(10) 0.0453(19) 0.0931(10) 0.090(7) Uani 1 1 d D U . . .
H12A H 0.101811 0.091228 0.055139 0.134 Uiso 1 1 calc R . . . .
H12B H 0.122276 -0.022974 0.080300 0.134 Uiso 1 1 calc R . . . .
H12C H 0.062534 0.036879 0.110602 0.134 Uiso 1 1 calc R . . . .
C13 C 0.1669(11) 0.6444(19) -0.0934(14) 0.079(4) Uani 1 1 d D U . . .
C14 C 0.1763(8) 0.5483(17) -0.1215(12) 0.074(4) Uani 1 1 d D U . . .
H14 H 0.141364 0.499349 -0.126815 0.088 Uiso 1 1 calc R . . . .
C15 C 0.2362(9) 0.5261(16) -0.1411(12) 0.077(4) Uani 1 1 d D U . . .
H15 H 0.247835 0.460826 -0.158779 0.092 Uiso 1 1 calc R . . . .
C16 C 0.2802(10) 0.6118(19) -0.1324(14) 0.075(4) Uani 1 1 d D U . . .
C17 C 0.0942(9) 0.6822(18) -0.0828(10) 0.079(5) Uani 1 1 d D U . . .
C21 C 0.3423(9) 0.6094(14) -0.1676(10) 0.069(4) Uani 1 1 d D U . . .
B1 B 0.1581(9) 0.3671(18) 0.0164(10) 0.033(5) Uiso 1 1 d D U . . .
H1A H 0.143(5) 0.282(4) 0.007(6) 0.050 Uiso 1 1 d DR . . . .
H1B H 0.112(3) 0.418(7) 0.019(5) 0.050 Uiso 1 1 d DR . . . .
H1D H 0.189(5) 0.372(9) 0.065(3) 0.050 Uiso 1 1 d DR . . . .
H1C H 0.189(5) 0.397(9) -0.024(4) 0.050 Uiso 1 1 d DR . . . .
C18 C 0.083(4) 0.736(7) -0.020(3) 0.085(7) Uani 0.22(2) 1 d D U . A 1
H18A H 0.089418 0.686443 0.015593 0.128 Uiso 0.22(2) 1 calc R . . A 1
H18B H 0.113242 0.794366 -0.013885 0.128 Uiso 0.22(2) 1 calc R . . A 1
H18C H 0.037224 0.762079 -0.021787 0.128 Uiso 0.22(2) 1 calc R . . A 1
C19 C 0.0415(12) 0.601(3) -0.093(5) 0.081(7) Uani 0.22(2) 1 d D U . A 1
H19A H 0.047500 0.564099 -0.133918 0.121 Uiso 0.22(2) 1 calc R . . A 1
H19B H 0.044355 0.551534 -0.057208 0.121 Uiso 0.22(2) 1 calc R . . A 1
H19C H -0.001742 0.634968 -0.095656 0.121 Uiso 0.22(2) 1 calc R . . A 1
C20 C 0.083(4) 0.761(6) -0.136(3) 0.081(7) Uani 0.22(2) 1 d D U . A 1
H20A H 0.090260 0.728611 -0.177524 0.121 Uiso 0.22(2) 1 calc R . . A 1
H20B H 0.037717 0.787068 -0.136078 0.121 Uiso 0.22(2) 1 calc R . . A 1
H20C H 0.113735 0.819355 -0.128176 0.121 Uiso 0.22(2) 1 calc R . . A 1
C22 C 0.3760(13) 0.7115(16) -0.1525(15) 0.069(6) Uani 0.76(2) 1 d D U . B 1
H22A H 0.345724 0.769001 -0.163946 0.103 Uiso 0.76(2) 1 calc R . . B 1
H22B H 0.389235 0.714760 -0.106129 0.103 Uiso 0.76(2) 1 calc R . . B 1
H22C H 0.415076 0.717500 -0.177537 0.103 Uiso 0.76(2) 1 calc R . . B 1
C23 C 0.3890(11) 0.5246(17) -0.1499(13) 0.063(6) Uani 0.76(2) 1 d D U . B 1
H23C H 0.400144 0.526306 -0.103139 0.095 Uiso 0.76(2) 1 calc R . . B 1
H23B H 0.368776 0.457354 -0.161797 0.095 Uiso 0.76(2) 1 calc R . . B 1
H23A H 0.429056 0.533858 -0.173100 0.095 Uiso 0.76(2) 1 calc R . . B 1
C24 C 0.3248(12) 0.608(2) -0.2383(10) 0.062(6) Uani 0.76(2) 1 d D U . B 1
H24A H 0.293827 0.664648 -0.249463 0.092 Uiso 0.76(2) 1 calc R . . B 1
H24B H 0.364721 0.617526 -0.261733 0.092 Uiso 0.76(2) 1 calc R . . B 1
H24C H 0.304441 0.541022 -0.250431 0.092 Uiso 0.76(2) 1 calc R . . B 1
C18A C 0.0985(14) 0.7898(19) -0.0582(16) 0.085(6) Uani 0.78(2) 1 d D U . A 2
H18D H 0.120176 0.833773 -0.089209 0.127 Uiso 0.78(2) 1 calc R . . A 2
H18E H 0.054154 0.816483 -0.052639 0.127 Uiso 0.78(2) 1 calc R . . A 2
H18F H 0.124136 0.790810 -0.016422 0.127 Uiso 0.78(2) 1 calc R . . A 2
C19A C 0.0617(15) 0.615(2) -0.0365(14) 0.084(7) Uani 0.78(2) 1 d D U . A 2
H19D H 0.059032 0.543595 -0.053251 0.126 Uiso 0.78(2) 1 calc R . . A 2
H19E H 0.087207 0.615666 0.005329 0.126 Uiso 0.78(2) 1 calc R . . A 2
H19F H 0.017226 0.641339 -0.030888 0.126 Uiso 0.78(2) 1 calc R . . A 2
C20A C 0.0578(13) 0.678(3) -0.1469(11) 0.079(6) Uani 0.78(2) 1 d D U . A 2
H20D H 0.055617 0.605713 -0.162127 0.118 Uiso 0.78(2) 1 calc R . . A 2
H20E H 0.013135 0.704861 -0.143264 0.118 Uiso 0.78(2) 1 calc R . . A 2
H20F H 0.080563 0.720801 -0.177686 0.118 Uiso 0.78(2) 1 calc R . . A 2
C22A C 0.402(2) 0.623(4) -0.123(3) 0.065(7) Uani 0.24(2) 1 d D U . B 2
H22D H 0.403327 0.568430 -0.089766 0.098 Uiso 0.24(2) 1 calc R . . B 2
H22E H 0.441510 0.617668 -0.147709 0.098 Uiso 0.24(2) 1 calc R . . B 2
H22F H 0.400987 0.691553 -0.102317 0.098 Uiso 0.24(2) 1 calc R . . B 2
C23A C 0.3480(13) 0.507(2) -0.2004(16) 0.067(7) Uani 0.24(2) 1 d D U . B 2
H23D H 0.348847 0.450717 -0.167982 0.100 Uiso 0.24(2) 1 calc R . . B 2
H23E H 0.310160 0.496550 -0.231570 0.100 Uiso 0.24(2) 1 calc R . . B 2
H23F H 0.388683 0.504648 -0.223191 0.100 Uiso 0.24(2) 1 calc R . . B 2
C24A C 0.341(4) 0.692(3) -0.218(2) 0.067(7) Uani 0.24(2) 1 d D U . B 2
H24D H 0.301851 0.683818 -0.247233 0.101 Uiso 0.24(2) 1 calc R . . B 2
H24E H 0.340068 0.760640 -0.196740 0.101 Uiso 0.24(2) 1 calc R . . B 2
H24F H 0.380591 0.686755 -0.242132 0.101 Uiso 0.24(2) 1 calc R . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 P1 3.077(6) . ?
Nd1 P1 3.077(6) 2 ?
Nd1 C1 2.95(2) 2 ?
Nd1 C1 2.95(2) . ?
Nd1 C2 2.75(2) . ?
Nd1 C2 2.75(2) 2 ?
Nd1 C3 2.78(2) 2 ?
Nd1 C3 2.78(2) . ?
Nd1 C4 2.84(2) 2 ?
Nd1 C4 2.84(2) . ?
Nd1 B1 2.86(2) 2 ?
Nd1 B1 2.86(2) . ?
Nd1 H1A 2.42(11) . ?
Nd2 P2 3.019(11) . ?
Nd2 P2 3.019(11) 2 ?
Nd2 C13 2.82(3) 2 ?
Nd2 C13 2.82(3) . ?
Nd2 C14 2.84(2) 2 ?
Nd2 C14 2.84(2) . ?
Nd2 C15 2.92(2) 2 ?
Nd2 C15 2.92(2) . ?
Nd2 C16 2.99(3) . ?
Nd2 C16 2.99(3) 2 ?
Nd2 B1 2.94(2) . ?
Nd2 B1 2.94(2) 2 ?
Nd2 H1C 2.26(11) . ?
P1 C1 1.814(19) . ?
P1 C4 1.75(2) . ?
P2 C13 1.71(3) . ?
P2 C16 1.70(3) . ?
C1 C2 1.383(10) . ?
C1 C5 1.52(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(10) . ?
C4 C9 1.53(2) . ?
C5 C6 1.478(14) . ?
C5 C7 1.497(14) . ?
C5 C8 1.493(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.500(14) . ?
C9 C11 1.500(14) . ?
C9 C12 1.479(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.382(10) . ?
C13 C17 1.59(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.340(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.421(9) . ?
C16 C21 1.50(3) . ?
C17 C18 1.496(16) . ?
C17 C19 1.499(16) . ?
C17 C20 1.498(16) . ?
C17 C18A 1.471(15) . ?
C17 C19A 1.476(14) . ?
C17 C20A 1.477(14) . ?
C21 C22 1.503(14) . ?
C21 C23 1.474(14) . ?
C21 C24 1.482(15) . ?
C21 C22A 1.490(16) . ?
C21 C23A 1.491(14) . ?
C21 C24A 1.482(16) . ?
B1 H1A 1.14(2) . ?
B1 H1B 1.14(2) . ?
B1 H1D 1.16(2) . ?
B1 H1C 1.14(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23C 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23A 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 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
P1 Nd1 P1 179.6(3) 2 . ?
P1 Nd1 H1A 88(3) 2 . ?
P1 Nd1 H1A 92(3) . . ?
C1 Nd1 P1 34.9(4) . . ?
C1 Nd1 P1 145.2(4) . 2 ?
C1 Nd1 P1 34.9(4) 2 2 ?
C1 Nd1 P1 145.2(4) 2 . ?
C1 Nd1 C1 148.9(7) 2 . ?
C1 Nd1 H1A 127(3) . . ?
C1 Nd1 H1A 68(2) 2 . ?
C2 Nd1 P1 53.1(4) 2 2 ?
C2 Nd1 P1 127.2(4) 2 . ?
C2 Nd1 P1 127.2(4) . 2 ?
C2 Nd1 P1 53.1(4) . . ?
C2 Nd1 C1 27.8(3) 2 2 ?
C2 Nd1 C1 121.1(7) . 2 ?
C2 Nd1 C1 121.1(7) 2 . ?
C2 Nd1 C1 27.8(3) . . ?
C2 Nd1 C2 93.5(7) 2 . ?
C2 Nd1 C3 78.3(6) 2 . ?
C2 Nd1 C3 28.9(3) . . ?
C2 Nd1 C3 78.3(6) . 2 ?
C2 Nd1 C3 28.9(3) 2 2 ?
C2 Nd1 C4 93.2(6) . 2 ?
C2 Nd1 C4 49.1(4) 2 2 ?
C2 Nd1 C4 93.2(6) 2 . ?
C2 Nd1 C4 49.1(4) . . ?
C2 Nd1 B1 105.4(6) 2 . ?
C2 Nd1 B1 105.4(6) . 2 ?
C2 Nd1 B1 138.6(5) 2 2 ?
C2 Nd1 B1 138.6(5) . . ?
C2 Nd1 H1A 84.5(14) 2 . ?
C2 Nd1 H1A 133(3) . . ?
C3 Nd1 P1 127.9(4) . 2 ?
C3 Nd1 P1 52.4(4) 2 2 ?
C3 Nd1 P1 52.4(4) . . ?
C3 Nd1 P1 127.9(4) 2 . ?
C3 Nd1 C1 104.5(6) 2 . ?
C3 Nd1 C1 47.7(4) 2 2 ?
C3 Nd1 C1 47.7(4) . . ?
C3 Nd1 C1 104.5(6) . 2 ?
C3 Nd1 C3 76.2(7) . 2 ?
C3 Nd1 C4 28.5(3) 2 2 ?
C3 Nd1 C4 101.0(7) 2 . ?
C3 Nd1 C4 28.5(3) . . ?
C3 Nd1 C4 101.0(7) . 2 ?
C3 Nd1 B1 131.9(5) 2 . ?
C3 Nd1 B1 131.9(5) . 2 ?
C3 Nd1 B1 119.8(5) . . ?
C3 Nd1 B1 119.8(5) 2 2 ?
C3 Nd1 H1A 112.8(16) 2 . ?
C3 Nd1 H1A 107(2) . . ?
C4 Nd1 P1 34.2(4) 2 2 ?
C4 Nd1 P1 34.2(4) . . ?
C4 Nd1 P1 146.1(4) 2 . ?
C4 Nd1 P1 146.1(4) . 2 ?
C4 Nd1 C1 112.7(5) . 2 ?
C4 Nd1 C1 51.7(5) 2 2 ?
C4 Nd1 C1 51.7(5) . . ?
C4 Nd1 C1 112.7(5) 2 . ?
C4 Nd1 C4 128.2(8) 2 . ?
C4 Nd1 B1 92.6(5) 2 2 ?
C4 Nd1 B1 92.6(5) . . ?
C4 Nd1 B1 127.0(6) . 2 ?
C4 Nd1 B1 127.0(6) 2 . ?
C4 Nd1 H1A 84(3) . . ?
C4 Nd1 H1A 118(2) 2 . ?
B1 Nd1 P1 92.8(4) 2 . ?
B1 Nd1 P1 86.9(4) 2 2 ?
B1 Nd1 P1 86.9(4) . . ?
B1 Nd1 P1 92.8(4) . 2 ?
B1 Nd1 C1 84.4(6) . 2 ?
B1 Nd1 C1 119.6(6) . . ?
B1 Nd1 C1 119.6(6) 2 2 ?
B1 Nd1 C1 84.4(6) 2 . ?
B1 Nd1 B1 84.4(8) . 2 ?
B1 Nd1 H1A 106.6(14) 2 . ?
B1 Nd1 H1A 23.0(7) . . ?
P2 Nd2 P2 86.9(4) . 2 ?
P2 Nd2 H1C 115(2) . . ?
P2 Nd2 H1C 139.4(16) 2 . ?
C13 Nd2 P2 98.4(5) . 2 ?
C13 Nd2 P2 33.9(5) 2 2 ?
C13 Nd2 P2 98.4(5) 2 . ?
C13 Nd2 P2 33.9(5) . . ?
C13 Nd2 C13 123.8(10) . 2 ?
C13 Nd2 C14 148.2(8) 2 . ?
C13 Nd2 C14 28.2(3) . . ?
C13 Nd2 C14 28.2(3) 2 2 ?
C13 Nd2 C14 148.2(8) . 2 ?
C13 Nd2 C15 48.0(4) 2 2 ?
C13 Nd2 C15 48.0(4) . . ?
C13 Nd2 C15 137.0(6) . 2 ?
C13 Nd2 C15 136.9(6) 2 . ?
C13 Nd2 C16 109.6(6) 2 . ?
C13 Nd2 C16 109.6(6) . 2 ?
C13 Nd2 C16 51.5(6) . . ?
C13 Nd2 C16 51.5(6) 2 2 ?
C13 Nd2 B1 129.5(6) 2 . ?
C13 Nd2 B1 94.5(7) . . ?
C13 Nd2 B1 129.5(6) . 2 ?
C13 Nd2 B1 94.5(7) 2 2 ?
C13 Nd2 H1C 146(2) 2 . ?
C13 Nd2 H1C 87(3) . . ?
C14 Nd2 P2 126.6(5) . 2 ?
C14 Nd2 P2 49.8(5) 2 2 ?
C14 Nd2 P2 49.8(5) . . ?
C14 Nd2 P2 126.6(5) 2 . ?
C14 Nd2 C14 176.2(9) 2 . ?
C14 Nd2 C15 153.7(3) . 2 ?
C14 Nd2 C15 26.8(2) . . ?
C14 Nd2 C15 26.8(2) 2 2 ?
C14 Nd2 C15 153.7(3) 2 . ?
C14 Nd2 C16 46.2(4) 2 2 ?
C14 Nd2 C16 132.2(5) . 2 ?
C14 Nd2 C16 46.2(4) . . ?
C14 Nd2 C16 132.2(5) 2 . ?
C14 Nd2 B1 79.9(6) 2 2 ?
C14 Nd2 B1 103.1(6) 2 . ?
C14 Nd2 B1 103.1(6) . 2 ?
C14 Nd2 B1 79.9(6) . . ?
C14 Nd2 H1C 65(2) . . ?
C14 Nd2 H1C 118(2) 2 . ?
C15 Nd2 P2 50.3(5) . . ?
C15 Nd2 P2 137.2(5) . 2 ?
C15 Nd2 P2 137.2(4) 2 . ?
C15 Nd2 P2 50.3(5) 2 2 ?
C15 Nd2 C15 172.6(8) 2 . ?
C15 Nd2 C16 157.5(5) . 2 ?
C15 Nd2 C16 157.5(6) 2 . ?
C15 Nd2 C16 27.8(2) 2 2 ?
C15 Nd2 C16 27.8(2) . . ?
C15 Nd2 B1 81.7(6) 2 . ?
C15 Nd2 B1 92.6(6) 2 2 ?
C15 Nd2 B1 92.6(6) . . ?
C15 Nd2 B1 81.7(6) . 2 ?
C15 Nd2 H1C 100.4(18) 2 . ?
C15 Nd2 H1C 73.4(17) . . ?
C16 Nd2 P2 32.8(5) . . ?
C16 Nd2 P2 113.5(5) 2 . ?
C16 Nd2 P2 113.5(5) . 2 ?
C16 Nd2 P2 32.8(5) 2 2 ?
C16 Nd2 C16 144.6(10) 2 . ?
C16 Nd2 H1C 101.1(16) . . ?
C16 Nd2 H1C 107.8(15) 2 . ?
B1 Nd2 P2 119.4(4) 2 . ?
B1 Nd2 P2 127.5(5) 2 2 ?
B1 Nd2 P2 127.5(5) . . ?
B1 Nd2 P2 119.4(4) . 2 ?
B1 Nd2 C16 87.4(6) . 2 ?
B1 Nd2 C16 120.4(6) . . ?
B1 Nd2 C16 87.4(6) 2 . ?
B1 Nd2 C16 120.4(6) 2 2 ?
B1 Nd2 B1 81.6(8) . 2 ?
B1 Nd2 H1C 73(3) 2 . ?
B1 Nd2 H1C 20.4(13) . . ?
C1 P1 Nd1 68.7(7) . . ?
C4 P1 Nd1 65.5(8) . . ?
C4 P1 C1 90.1(8) . . ?
C13 P2 Nd2 66.6(10) . . ?
C16 P2 Nd2 72.6(10) . . ?
C16 P2 C13 95.8(11) . . ?
P1 C1 Nd1 76.3(7) . . ?
C2 C1 Nd1 68.1(12) . . ?
C2 C1 P1 109.5(10) . . ?
C2 C1 C5 126.9(15) . . ?
C5 C1 Nd1 128.6(13) . . ?
C5 C1 P1 123.1(13) . . ?
Nd1 C2 H2 107.9 . . ?
C1 C2 Nd1 84.1(13) . . ?
C1 C2 H2 122.8 . . ?
C3 C2 Nd1 76.7(12) . . ?
C3 C2 C1 114.3(10) . . ?
C3 C2 H2 122.8 . . ?
Nd1 C3 H3 115.9 . . ?
C2 C3 Nd1 74.4(12) . . ?
C2 C3 H3 122.9 . . ?
C2 C3 C4 114.2(10) . . ?
C4 C3 Nd1 78.1(14) . . ?
C4 C3 H3 122.9 . . ?
P1 C4 Nd1 80.3(8) . . ?
C3 C4 Nd1 73.4(13) . . ?
C3 C4 P1 111.3(11) . . ?
C3 C4 C9 125.1(17) . . ?
C9 C4 Nd1 125.8(14) . . ?
C9 C4 P1 121.8(13) . . ?
C6 C5 C1 104.1(15) . . ?
C6 C5 C7 109.2(12) . . ?
C6 C5 C8 108.6(11) . . ?
C7 C5 C1 112.9(14) . . ?
C8 C5 C1 113.6(15) . . ?
C8 C5 C7 108.2(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C4 113.7(16) . . ?
C11 C9 C4 108.5(16) . . ?
C11 C9 C10 106.5(12) . . ?
C12 C9 C4 111.4(16) . . ?
C12 C9 C10 108.3(12) . . ?
C12 C9 C11 108.1(12) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2 C13 Nd2 79.5(10) . . ?
C14 C13 Nd2 77.0(15) . . ?
C14 C13 P2 105.8(13) . . ?
C14 C13 C17 119.2(19) . . ?
C17 C13 Nd2 124.9(16) . . ?
C17 C13 P2 131.8(17) . . ?
Nd2 C14 H14 115.3 . . ?
C13 C14 Nd2 74.8(16) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 Nd2 79.8(13) . . ?
C15 C14 C13 118.1(12) . . ?
C15 C14 H14 121.0 . . ?
Nd2 C15 H15 115.5 . . ?
C14 C15 Nd2 73.4(13) . . ?
C14 C15 H15 123.9 . . ?
C14 C15 C16 112.1(11) . . ?
C16 C15 Nd2 78.7(15) . . ?
C16 C15 H15 123.9 . . ?
P2 C16 Nd2 74.6(10) . . ?
C15 C16 Nd2 73.5(14) . . ?
C15 C16 P2 107.9(13) . . ?
C15 C16 C21 117.9(19) . . ?
C21 C16 Nd2 132.0(16) . . ?
C21 C16 P2 131.5(16) . . ?
C18 C17 C13 118(4) . . ?
C18 C17 C19 107.0(14) . . ?
C18 C17 C20 107.2(15) . . ?
C19 C17 C13 116(2) . . ?
C20 C17 C13 102(3) . . ?
C20 C17 C19 106.8(14) . . ?
C18A C17 C13 107.4(19) . . ?
C18A C17 C19A 110.1(13) . . ?
C18A C17 C20A 111.0(13) . . ?
C19A C17 C13 112(2) . . ?
C19A C17 C20A 109.9(13) . . ?
C20A C17 C13 106.4(19) . . ?
C16 C21 C22 105.6(17) . . ?
C23 C21 C16 116.4(19) . . ?
C23 C21 C22 108.2(12) . . ?
C23 C21 C24 110.2(13) . . ?
C24 C21 C16 108.9(18) . . ?
C24 C21 C22 107.0(12) . . ?
C22A C21 C16 112(3) . . ?
C22A C21 C23A 107.4(14) . . ?
C23A C21 C16 109.4(18) . . ?
C24A C21 C16 110(3) . . ?
C24A C21 C22A 108.9(15) . . ?
C24A C21 C23A 108.3(15) . . ?
Nd1 B1 Nd2 97.0(5) . . ?
Nd1 B1 H1A 56(6) . . ?
Nd1 B1 H1B 166(6) . . ?
Nd1 B1 H1D 79(5) . . ?
Nd1 B1 H1C 76(6) . . ?
Nd2 B1 H1A 149(6) . . ?
Nd2 B1 H1B 96(6) . . ?
Nd2 B1 H1D 76(6) . . ?
Nd2 B1 H1C 44(6) . . ?
H1A B1 H1B 110.1(18) . . ?
H1A B1 H1D 108.9(18) . . ?
H1A B1 H1C 109.9(18) . . ?
H1B B1 H1D 109.0(18) . . ?
H1B B1 H1C 110.0(18) . . ?
H1D B1 H1C 108.9(18) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23A 109.5 . . ?
H23C C23 H23B 109.5 . . ?
H23C C23 H23A 109.5 . . ?
H23B C23 H23A 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C21 C22A H22D 109.5 . . ?
C21 C22A H22E 109.5 . . ?
C21 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21 C23A H23D 109.5 . . ?
C21 C23A H23E 109.5 . . ?
C21 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21 C24A H24D 109.5 . . ?
C21 C24A H24E 109.5 . . ?
C21 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 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 P1 C1 C2 -60.5(15) . . . . ?
Nd1 P1 C1 C5 127.4(18) . . . . ?
Nd1 P1 C4 C3 67.8(17) . . . . ?
Nd1 P1 C4 C9 -126.4(19) . . . . ?
Nd1 C1 C2 C3 -72.5(17) . . . . ?
Nd1 C1 C5 C6 -172.0(12) . . . . ?
Nd1 C1 C5 C7 69.6(18) . . . . ?
Nd1 C1 C5 C8 -54.0(19) . . . . ?
Nd1 C2 C3 C4 -69(2) . . . . ?
Nd1 C3 C4 P1 -72.2(14) . . . . ?
Nd1 C3 C4 C9 122(2) . . . . ?
Nd1 C4 C9 C10 -72.3(18) . . . . ?
Nd1 C4 C9 C11 169.4(13) . . . . ?
Nd1 C4 C9 C12 50.5(19) . . . . ?
Nd2 P2 C13 C14 -73.1(19) . . . . ?
Nd2 P2 C13 C17 128(3) . . . . ?
Nd2 P2 C16 C15 66.5(18) . . . . ?
Nd2 P2 C16 C21 -133(3) . . . . ?
Nd2 C13 C14 C15 -69(2) . . . . ?
Nd2 C13 C17 C18 45(5) . . . . ?
Nd2 C13 C17 C19 -84(4) . . . . ?
Nd2 C13 C17 C20 161(4) . . . . ?
Nd2 C13 C17 C18A 91(2) . . . . ?
Nd2 C13 C17 C19A -30(2) . . . . ?
Nd2 C13 C17 C20A -150.0(17) . . . . ?
Nd2 C14 C15 C16 -70(2) . . . . ?
Nd2 C15 C16 P2 -67.3(15) . . . . ?
Nd2 C15 C16 C21 129(2) . . . . ?
Nd2 C16 C21 C22 -91.0(19) . . . . ?
Nd2 C16 C21 C23 29(2) . . . . ?
Nd2 C16 C21 C24 154.4(16) . . . . ?
Nd2 C16 C21 C22A -33(3) . . . . ?
Nd2 C16 C21 C23A 86(2) . . . . ?
Nd2 C16 C21 C24A -155(3) . . . . ?
P1 C1 C2 Nd1 65.7(12) . . . . ?
P1 C1 C2 C3 -7(3) . . . . ?
P1 C1 C5 C6 88.8(18) . . . . ?
P1 C1 C5 C7 -29(2) . . . . ?
P1 C1 C5 C8 -153.2(14) . . . . ?
P1 C4 C9 C10 29(2) . . . . ?
P1 C4 C9 C11 -89(2) . . . . ?
P1 C4 C9 C12 152.3(16) . . . . ?
P2 C13 C14 Nd2 75.0(14) . . . . ?
P2 C13 C14 C15 6(3) . . . . ?
P2 C13 C17 C18 -65(5) . . . . ?
P2 C13 C17 C19 167(4) . . . . ?
P2 C13 C17 C20 52(4) . . . . ?
P2 C13 C17 C18A -18(3) . . . . ?
P2 C13 C17 C19A -139(2) . . . . ?
P2 C13 C17 C20A 101(3) . . . . ?
P2 C16 C21 C22 18(3) . . . . ?
P2 C16 C21 C23 138(2) . . . . ?
P2 C16 C21 C24 -97(3) . . . . ?
P2 C16 C21 C22A 76(3) . . . . ?
P2 C16 C21 C23A -165(3) . . . . ?
P2 C16 C21 C24A -46(3) . . . . ?
C1 P1 C4 Nd1 -66.4(8) . . . . ?
C1 P1 C4 C3 1(2) . . . . ?
C1 P1 C4 C9 167.2(19) . . . . ?
C1 C2 C3 Nd1 77.1(18) . . . . ?
C1 C2 C3 C4 8(3) . . . . ?
C2 C1 C5 C6 -82(2) . . . . ?
C2 C1 C5 C7 160(2) . . . . ?
C2 C1 C5 C8 36(3) . . . . ?
C2 C3 C4 Nd1 66.7(18) . . . . ?
C2 C3 C4 P1 -6(3) . . . . ?
C2 C3 C4 C9 -171(2) . . . . ?
C3 C4 C9 C10 -167(2) . . . . ?
C3 C4 C9 C11 75(3) . . . . ?
C3 C4 C9 C12 -44(3) . . . . ?
C4 P1 C1 Nd1 63.5(8) . . . . ?
C4 P1 C1 C2 3.0(18) . . . . ?
C4 P1 C1 C5 -169.1(18) . . . . ?
C5 C1 C2 Nd1 -123(2) . . . . ?
C5 C1 C2 C3 165(2) . . . . ?
C13 P2 C16 Nd2 -63.2(11) . . . . ?
C13 P2 C16 C15 3(2) . . . . ?
C13 P2 C16 C21 164(3) . . . . ?
C13 C14 C15 Nd2 67(2) . . . . ?
C13 C14 C15 C16 -4(4) . . . . ?
C14 C13 C17 C18 139(5) . . . . ?
C14 C13 C17 C19 11(5) . . . . ?
C14 C13 C17 C20 -105(4) . . . . ?
C14 C13 C17 C18A -175(2) . . . . ?
C14 C13 C17 C19A 64(3) . . . . ?
C14 C13 C17 C20A -56(3) . . . . ?
C14 C15 C16 Nd2 66.7(19) . . . . ?
C14 C15 C16 P2 -1(3) . . . . ?
C14 C15 C16 C21 -164(2) . . . . ?
C15 C16 C21 C22 177(2) . . . . ?
C15 C16 C21 C23 -63(3) . . . . ?
C15 C16 C21 C24 62(3) . . . . ?
C15 C16 C21 C22A -125(3) . . . . ?
C15 C16 C21 C23A -6(3) . . . . ?
C15 C16 C21 C24A 113(3) . . . . ?
C16 P2 C13 Nd2 68.2(11) . . . . ?
C16 P2 C13 C14 -5(2) . . . . ?
C16 P2 C13 C17 -164(3) . . . . ?
C17 C13 C14 Nd2 -123(2) . . . . ?
C17 C13 C14 C15 168(2) . . . . ?

_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_frame_time 3.5s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_type   custom
_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 4.203
_oxdiff_exptl_absorpt_empirical_full_min 0.236
_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_2-Ce
_database_code_depnum_ccdc_archive 'CCDC 1992252'
loop_
_audit_author_name
_audit_author_address
'Philip cobb'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-03-23 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_manchester_internal_diff_code   adpm514
_manchester_internal_coll_client JJL
_manchester_internal_coll_user   JJL
_manchester_internal_coll_date   13/9/18
_manchester_internal_process_date 13/9/18
_manchester_internal_process_user JJL
_manchester_internal_solution_date 13/9/18
_manchester_internal_solution_user JJL
_manchester_internal_refinement_date 13/9/18
_manchester_internal_refinement_user JJL
_manchester_internal_validation_date 8/11/19
_manchester_internal_validation_user PJC
_manchester_internal_archive_date ?
_manchester_internal_archive_user ?
_refine_special_details          
;
The DME at O1 is disordered over two orientations. The occupancies of the two were 
allowed to freely refine, converging at a final ratio of 0.57:0.43. Chemically 
equivalent O-C and C-C bond distances within all DME molecules were restrained to 
be approximately equal. Enhanced rigid bond, and similarity thermal restraints 
were applied to all atoms within the disordered DME molecule to aid refinement.

Hydrogen atoms of the BH4 were identified in the diff map.
The B-H bond distances within the BH4 fragments were restrained to be 
approximately 1.15 A.

;
_audit_creation_date             2019-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Ce(Htp)2(BH4)2K(DME)2]2'
_chemical_formula_moiety         'C64 H136 B4 Ce2 K2 O8 P4'
_chemical_formula_sum            'C64 H136 B4 Ce2 K2 O8 P4'
_chemical_formula_weight         1559.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         CeKC28P2B2O2
_chemical_oxdiff_usercomment     'RP535 pentane layer'
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   10.6463(4)
_cell_length_b                   21.0099(9)
_cell_length_c                   18.7079(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.442(4)
_cell_angle_gamma                90
_cell_volume                     4139.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5279
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.8350
_cell_measurement_theta_min      2.9230
_shelx_estimated_absorpt_T_max   0.807
_shelx_estimated_absorpt_T_min   0.559
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.7b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1636
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 28 -8 0.1106
1 -17 21 0.0430
15 3 0 0.1271
-2 29 6 0.1023
1 -3 -26 0.0530
0 -15 -23 0.0632
3 -15 -23 0.0627
-15 -3 -1 0.3436
1 -29 -3 0.0696

_exptl_crystal_size_max          0.504
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.171
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
-0.9742 27.9976 -7.9992 -0.7253 0.6868 -0.0052
0.9905 -16.9839 20.9953 0.1843 -0.9748 0.1106
15.0090 2.9890 0.0047 -0.0012 -0.0164 1.0154
-1.9683 29.0115 5.9967 -0.9857 0.2230 0.0018
0.9876 -3.0253 -25.9926 0.5130 0.8482 -0.0745
-0.0242 -15.0236 -22.9933 0.8222 0.5744 -0.1701
2.9770 -15.0259 -22.9923 0.8401 0.5624 0.0308
-15.0094 -2.9899 -1.0044 0.0172 0.0509 -1.0205
0.9691 -29.0079 -2.9978 0.9317 -0.3224 -0.0537

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19886
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         2.739
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -60.00   1.00   15.00    --  -18.77-178.00 -60.00   35
  2  ω    -20.00  24.00   1.00   15.00    --  -18.77 -99.00-150.00   44
  3  ω     12.00  42.00   1.00   15.00    --   20.02 -57.00  60.00   30
  4  ω    -42.00  -9.00   1.00   15.00    --   20.02 -57.00  60.00   33
  5  ω     39.00  80.00   1.00   15.00    --   20.02 178.00  30.00   41
  6  ω    -39.00  66.00   1.00   15.00    --   20.02 -19.00-120.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0059537000
_diffrn_orient_matrix_UB_12      -0.0302664000
_diffrn_orient_matrix_UB_13      -0.0159883000
_diffrn_orient_matrix_UB_21      -0.0039807000
_diffrn_orient_matrix_UB_22      0.0145430000
_diffrn_orient_matrix_UB_23      -0.0344781000
_diffrn_orient_matrix_UB_31      0.0669431000
_diffrn_orient_matrix_UB_32      0.0035704000
_diffrn_orient_matrix_UB_33      0.0049958000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5693
_reflns_number_total             7572
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7572
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.024
_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)+(0.0197P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0859
_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, All C(H,H,H,H,H,H,H,H) groups
2. Restrained distances
 B2-H2C = B2-H2B = B2-H2A = B2-H2D = B1-H1C = B1-H1D = B1-H1A = B1-H1B
 1.15 with sigma of 0.02
 O1-C26 \\sim O1-C26A \\sim O2-C27A \\sim O2-C27 \\sim O4-C31 \\sim O3-C30
 with sigma of 0.02
 C31-C30 \\sim C27A-C26A \\sim C27-C26
 with sigma of 0.02
 O2-C28 \\sim O1-C25 \\sim O4-C32 \\sim O3-C29
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C28 \\sim O2 \\sim C27A \\sim C26 \\sim C27 \\sim C26A \\sim O1 \\sim C25:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C28, O2, C27, C27A, C26A, C26, C25, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(H27C)=Sof(H27D)=1-FVAR(1)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C14(H14), C15(H15)
6.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C26(H26A,H26B), C27(H27A,H27B), C26A(H26C,
 H26D), C27A(H27C,H27D)
6.c Me refined with riding coordinates:
 C29(H29A,H29B,H29C), C32(H32A,H32B,H32C)
6.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.65771(2) 0.57376(2) 0.71494(2) 0.02176(8) Uani 1 1 d . . . . .
K1 K 0.86471(8) 0.56653(5) 0.93575(5) 0.0286(2) Uani 1 1 d . . . . .
P1 P 0.64138(10) 0.42512(6) 0.69565(7) 0.0295(3) Uani 1 1 d . . . . .
P2 P 0.66318(10) 0.72331(6) 0.72941(7) 0.0325(3) Uani 1 1 d . . . . .
O1 O 0.9725(4) 0.68723(17) 0.9380(2) 0.0601(11) Uani 1 1 d D U . . .
O2 O 0.7601(3) 0.66351(16) 1.0071(2) 0.0503(10) Uani 1 1 d D U . . .
O3 O 0.7459(3) 0.48921(15) 1.02278(17) 0.0368(9) Uani 1 1 d D . . . .
O4 O 0.9812(2) 0.54106(14) 1.07995(16) 0.0302(8) Uani 1 1 d D . . . .
C1 C 0.7189(4) 0.4612(2) 0.6289(2) 0.0277(11) Uani 1 1 d . . . . .
C2 C 0.6382(4) 0.5028(2) 0.5858(2) 0.0298(12) Uani 1 1 d . . . . .
H2 H 0.659264 0.521006 0.539609 0.036 Uiso 1 1 calc R . . . .
C3 C 0.5147(4) 0.5043(2) 0.6044(3) 0.0315(12) Uani 1 1 d . . . . .
H3 H 0.441247 0.523311 0.571895 0.038 Uiso 1 1 calc R . . . .
C4 C 0.4985(4) 0.4648(2) 0.6619(3) 0.0300(12) Uani 1 1 d . . . . .
C5 C 0.8467(4) 0.4375(2) 0.6106(3) 0.0337(12) Uani 1 1 d . . . . .
C6 C 0.8162(5) 0.3833(3) 0.5573(3) 0.068(2) Uani 1 1 d . . . . .
H6A H 0.771319 0.349652 0.579447 0.102 Uiso 1 1 calc GR . . . .
H6B H 0.895275 0.366257 0.543965 0.102 Uiso 1 1 calc GR . . . .
H6C H 0.762429 0.399157 0.513884 0.102 Uiso 1 1 calc GR . . . .
C7 C 0.9201(4) 0.4887(2) 0.5765(3) 0.0524(16) Uani 1 1 d . . . . .
H7A H 0.868385 0.504667 0.532470 0.079 Uiso 1 1 calc GR . . . .
H7B H 0.999146 0.470625 0.564325 0.079 Uiso 1 1 calc GR . . . .
H7C H 0.940086 0.523876 0.610732 0.079 Uiso 1 1 calc GR . . . .
C8 C 0.9295(4) 0.4119(2) 0.6778(3) 0.0431(14) Uani 1 1 d . . . . .
H8A H 0.950278 0.446513 0.712623 0.065 Uiso 1 1 calc GR . . . .
H8B H 1.007961 0.394271 0.664328 0.065 Uiso 1 1 calc GR . . . .
H8C H 0.883475 0.378415 0.699645 0.065 Uiso 1 1 calc GR . . . .
C9 C 0.3700(4) 0.4466(2) 0.6835(3) 0.0422(14) Uani 1 1 d . . . . .
C10 C 0.3144(4) 0.3940(3) 0.6305(3) 0.0632(19) Uani 1 1 d . . . . .
H10A H 0.302929 0.410662 0.581042 0.095 Uiso 1 1 calc GR . . . .
H10B H 0.232243 0.380158 0.642670 0.095 Uiso 1 1 calc GR . . . .
H10C H 0.372873 0.357681 0.634078 0.095 Uiso 1 1 calc GR . . . .
C11 C 0.2772(4) 0.5026(2) 0.6774(3) 0.0595(18) Uani 1 1 d . . . . .
H11A H 0.312761 0.536906 0.709724 0.089 Uiso 1 1 calc GR . . . .
H11B H 0.196248 0.488640 0.691169 0.089 Uiso 1 1 calc GR . . . .
H11C H 0.263255 0.518141 0.627505 0.089 Uiso 1 1 calc GR . . . .
C12 C 0.3855(4) 0.4204(3) 0.7598(3) 0.0563(17) Uani 1 1 d . . . . .
H12A H 0.443184 0.383844 0.763662 0.085 Uiso 1 1 calc GR . . . .
H12B H 0.302541 0.406978 0.771272 0.085 Uiso 1 1 calc GR . . . .
H12C H 0.420663 0.453533 0.793898 0.085 Uiso 1 1 calc GR . . . .
C13 C 0.5056(4) 0.6945(2) 0.7079(3) 0.0309(12) Uani 1 1 d . . . . .
C14 C 0.4899(4) 0.6635(2) 0.6418(3) 0.0344(13) Uani 1 1 d . . . . .
H14 H 0.404187 0.651258 0.616264 0.041 Uiso 1 1 calc R . . . .
C15 C 0.5978(4) 0.6645(2) 0.6065(3) 0.0334(12) Uani 1 1 d . . . . .
H15 H 0.593888 0.654242 0.554060 0.040 Uiso 1 1 calc R . . . .
C16 C 0.7009(4) 0.6962(2) 0.6462(3) 0.0315(12) Uani 1 1 d . . . . .
C17 C 0.3999(4) 0.7137(2) 0.7503(3) 0.0405(14) Uani 1 1 d . . . . .
C18 C 0.2910(4) 0.6655(2) 0.7444(3) 0.0602(18) Uani 1 1 d . . . . .
H18A H 0.263272 0.655177 0.693440 0.090 Uiso 1 1 calc GR . . . .
H18B H 0.219778 0.683832 0.765189 0.090 Uiso 1 1 calc GR . . . .
H18C H 0.320123 0.626682 0.770781 0.090 Uiso 1 1 calc GR . . . .
C19 C 0.3461(4) 0.7768(2) 0.7172(3) 0.0582(17) Uani 1 1 d . . . . .
H19A H 0.413624 0.808894 0.721741 0.087 Uiso 1 1 calc GR . . . .
H19B H 0.277338 0.791349 0.742664 0.087 Uiso 1 1 calc GR . . . .
H19C H 0.313210 0.770321 0.665960 0.087 Uiso 1 1 calc GR . . . .
C20 C 0.4491(4) 0.7250(3) 0.8302(3) 0.0533(15) Uani 1 1 d . . . . .
H20A H 0.475896 0.684356 0.853329 0.080 Uiso 1 1 calc GR . . . .
H20B H 0.381442 0.743562 0.853775 0.080 Uiso 1 1 calc GR . . . .
H20C H 0.521594 0.754183 0.834643 0.080 Uiso 1 1 calc GR . . . .
C21 C 0.8218(4) 0.7163(2) 0.6156(3) 0.0411(14) Uani 1 1 d . . . . .
C22 C 0.8574(5) 0.6696(3) 0.5601(3) 0.0647(18) Uani 1 1 d . . . . .
H22A H 0.873102 0.627643 0.582465 0.097 Uiso 1 1 calc GR . . . .
H22B H 0.934348 0.684476 0.542247 0.097 Uiso 1 1 calc GR . . . .
H22C H 0.787760 0.666607 0.519702 0.097 Uiso 1 1 calc GR . . . .
C23 C 0.7936(4) 0.7816(3) 0.5802(3) 0.0618(18) Uani 1 1 d . . . . .
H23A H 0.718883 0.778424 0.542879 0.093 Uiso 1 1 calc GR . . . .
H23B H 0.866831 0.795636 0.558095 0.093 Uiso 1 1 calc GR . . . .
H23C H 0.776938 0.812496 0.616906 0.093 Uiso 1 1 calc GR . . . .
C24 C 0.9340(4) 0.7251(3) 0.6761(3) 0.0495(15) Uani 1 1 d . . . . .
H24A H 0.910728 0.755400 0.711740 0.074 Uiso 1 1 calc GR . . . .
H24B H 1.007314 0.741407 0.655665 0.074 Uiso 1 1 calc GR . . . .
H24C H 0.955863 0.684054 0.699638 0.074 Uiso 1 1 calc GR . . . .
C25 C 1.0496(6) 0.7073(3) 0.8880(3) 0.088(2) Uani 1 1 d D U . . .
H25A H 1.089505 0.670153 0.868908 0.132 Uiso 1 1 calc GR . . . .
H25B H 1.115475 0.735892 0.911738 0.132 Uiso 1 1 calc GR . . . .
H25C H 0.997790 0.729769 0.848224 0.132 Uiso 1 1 calc GR . . . .
C28 C 0.6387(4) 0.6580(3) 1.0277(3) 0.0571(17) Uani 1 1 d D U . . .
H28A H 0.575614 0.677222 0.990563 0.086 Uiso 1 1 calc GR . . . .
H28B H 0.637537 0.680080 1.073789 0.086 Uiso 1 1 calc GR . . . .
H28C H 0.618430 0.612954 1.033220 0.086 Uiso 1 1 calc GR . . . .
C29 C 0.6610(4) 0.4388(2) 0.9996(3) 0.0457(15) Uani 1 1 d D . . . .
H29A H 0.627866 0.444322 0.948226 0.069 Uiso 1 1 calc R . . . .
H29B H 0.706040 0.398087 1.006574 0.069 Uiso 1 1 calc R . . . .
H29C H 0.590441 0.439172 1.027806 0.069 Uiso 1 1 calc R . . . .
C30 C 0.7958(4) 0.4829(2) 1.0966(2) 0.0375(13) Uani 1 1 d D . . . .
H30A H 0.846743 0.443458 1.104183 0.045 Uiso 1 1 calc R . . . .
H30B H 0.725503 0.480091 1.125718 0.045 Uiso 1 1 calc R . . . .
C31 C 0.8770(4) 0.5390(2) 1.1201(2) 0.0321(12) Uani 1 1 d D . . . .
H31A H 0.826464 0.578590 1.111843 0.039 Uiso 1 1 calc R . . . .
H31B H 0.909184 0.535792 1.172394 0.039 Uiso 1 1 calc R . . . .
C32 C 1.0672(4) 0.5913(2) 1.1038(3) 0.0417(14) Uani 1 1 d D . . . .
H32A H 1.137219 0.591272 1.075132 0.063 Uiso 1 1 calc R . . . .
H32B H 1.022435 0.632161 1.097699 0.063 Uiso 1 1 calc R . . . .
H32C H 1.101039 0.585077 1.154901 0.063 Uiso 1 1 calc R . . . .
B1 B 0.9082(5) 0.5728(3) 0.7662(3) 0.0286(13) Uani 1 1 d D . . . .
B2 B 0.5868(5) 0.5586(3) 0.8466(3) 0.0325(14) Uani 1 1 d D . . . .
C26 C 0.9160(9) 0.7319(6) 0.9791(9) 0.050(3) Uani 0.582(19) 1 d D U P A 1
H26A H 0.928084 0.774652 0.959048 0.060 Uiso 0.582(19) 1 calc R . P A 1
H26B H 0.962658 0.731085 1.028931 0.060 Uiso 0.582(19) 1 calc R . P A 1
C27 C 0.7774(10) 0.7237(5) 0.9835(9) 0.051(3) Uani 0.582(19) 1 d D U P A 1
H27A H 0.749885 0.755100 1.017413 0.061 Uiso 0.582(19) 1 calc R . P A 1
H27B H 0.726636 0.730277 0.935310 0.061 Uiso 0.582(19) 1 calc R . P A 1
C26A C 0.8937(16) 0.7375(7) 0.9417(11) 0.053(3) Uani 0.418(19) 1 d D U P A 2
H26C H 0.834497 0.742323 0.896040 0.064 Uiso 0.418(19) 1 calc R . P A 2
H26D H 0.942738 0.777375 0.951467 0.064 Uiso 0.418(19) 1 calc R . P A 2
C27A C 0.823(2) 0.7219(7) 1.0026(10) 0.050(4) Uani 0.418(19) 1 d D U P A 2
H27C H 0.884862 0.726008 1.047592 0.059 Uiso 0.418(19) 1 calc R . P A 2
H27D H 0.759389 0.755840 1.004072 0.059 Uiso 0.418(19) 1 calc R . P A 2
H1A H 0.865(4) 0.5280(15) 0.784(3) 0.074 Uiso 1 1 d DR . . . .
H1B H 0.884(4) 0.577(2) 0.7055(11) 0.074 Uiso 1 1 d DR . . . .
H1C H 0.861(4) 0.6161(16) 0.787(3) 0.074 Uiso 1 1 d DR . . . .
H1D H 1.0132(19) 0.574(2) 0.782(3) 0.074 Uiso 1 1 d DR . . . .
H2A H 0.650(4) 0.5178(16) 0.834(3) 0.074 Uiso 1 1 d DR . . . .
H2B H 0.552(4) 0.551(2) 0.8993(15) 0.074 Uiso 1 1 d DR . . . .
H2C H 0.509(3) 0.563(2) 0.7988(19) 0.074 Uiso 1 1 d DR . . . .
H2D H 0.643(4) 0.6042(14) 0.843(3) 0.074 Uiso 1 1 d DR . . . .


_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 P1 3.1456(13) . ?
Ce1 P2 3.1534(13) . ?
Ce1 C1 2.987(5) . ?
Ce1 C2 2.820(4) . ?
Ce1 C3 2.793(4) . ?
Ce1 C4 2.933(4) . ?
Ce1 C13 3.002(4) . ?
Ce1 C14 2.811(4) . ?
Ce1 C15 2.788(4) . ?
Ce1 C16 2.942(4) . ?
Ce1 B1 2.699(5) . ?
Ce1 B2 2.700(6) . ?
Ce1 H1A 2.57(4) . ?
Ce1 H1B 2.44(5) . ?
Ce1 H1C 2.53(4) . ?
Ce1 H2A 2.53(5) . ?
Ce1 H2C 2.40(5) . ?
Ce1 H2D 2.50(5) . ?
K1 O1 2.781(4) . ?
K1 O2 2.759(3) . ?
K1 O3 2.738(3) . ?
K1 O4 2.850(3) . ?
K1 O4 2.833(3) 3_767 ?
K1 B1 3.275(6) . ?
K1 B2 3.180(5) . ?
K1 C27A 3.546(17) . ?
K1 H1A 2.95(5) . ?
K1 H1C 2.97(5) . ?
K1 H2A 2.94(5) . ?
K1 H2D 2.83(5) . ?
P1 C1 1.766(5) . ?
P1 C4 1.768(4) . ?
P2 C13 1.773(4) . ?
P2 C16 1.757(5) . ?
O1 C25 1.397(6) . ?
O1 C26 1.403(9) . ?
O1 C26A 1.356(11) . ?
O2 C28 1.407(5) . ?
O2 C27 1.360(9) . ?
O2 C27A 1.408(12) . ?
O3 C29 1.419(5) . ?
O3 C30 1.411(5) . ?
O4 C31 1.429(4) . ?
O4 C32 1.425(5) . ?
C1 C2 1.396(6) . ?
C1 C5 1.533(6) . ?
C2 H2 1.0000 . ?
C2 C3 1.408(6) . ?
C3 H3 1.0000 . ?
C3 C4 1.390(6) . ?
C4 C9 1.532(6) . ?
C5 C6 1.517(6) . ?
C5 C7 1.525(6) . ?
C5 C8 1.523(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.544(6) . ?
C9 C11 1.530(6) . ?
C9 C12 1.516(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.385(6) . ?
C13 C17 1.524(6) . ?
C14 H14 1.0000 . ?
C14 C15 1.406(6) . ?
C15 H15 1.0000 . ?
C15 C16 1.401(6) . ?
C16 C21 1.542(6) . ?
C17 C18 1.531(6) . ?
C17 C19 1.538(7) . ?
C17 C20 1.527(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.516(7) . ?
C21 C23 1.535(6) . ?
C21 C24 1.531(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.490(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
B1 H1A 1.123(19) . ?
B1 H1B 1.130(19) . ?
B1 H1C 1.135(19) . ?
B1 H1D 1.113(19) . ?
B2 H2A 1.134(19) . ?
B2 H2B 1.113(19) . ?
B2 H2C 1.127(19) . ?
B2 H2D 1.141(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.499(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.489(14) . ?
C27A H27C 0.9900 . ?
C27A H27D 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
P1 Ce1 P2 177.51(3) . . ?
P1 Ce1 H1A 73.5(8) . . ?
P1 Ce1 H1B 93.3(11) . . ?
P1 Ce1 H1C 116.0(7) . . ?
P1 Ce1 H2A 68.3(7) . . ?
P1 Ce1 H2C 86.9(11) . . ?
P1 Ce1 H2D 110.7(6) . . ?
P2 Ce1 H1A 109.0(8) . . ?
P2 Ce1 H1B 88.5(11) . . ?
P2 Ce1 H1C 66.5(7) . . ?
P2 Ce1 H2A 113.0(7) . . ?
P2 Ce1 H2C 92.7(11) . . ?
P2 Ce1 H2D 70.5(7) . . ?
C1 Ce1 P1 33.35(9) . . ?
C1 Ce1 P2 146.37(9) . . ?
C1 Ce1 C13 143.57(13) . . ?
C1 Ce1 H1A 74.8(11) . . ?
C1 Ce1 H1B 71.8(10) . . ?
C1 Ce1 H1C 109.1(5) . . ?
C1 Ce1 H2A 98.3(6) . . ?
C1 Ce1 H2C 119.5(11) . . ?
C1 Ce1 H2D 140.1(8) . . ?
C2 Ce1 P1 51.77(10) . . ?
C2 Ce1 P2 126.74(10) . . ?
C2 Ce1 C1 27.64(11) . . ?
C2 Ce1 C4 48.04(13) . . ?
C2 Ce1 C13 115.95(13) . . ?
C2 Ce1 C16 94.85(13) . . ?
C2 Ce1 H1A 100.7(11) . . ?
C2 Ce1 H1B 84.4(8) . . ?
C2 Ce1 H1C 126.1(7) . . ?
C2 Ce1 H2A 120.0(8) . . ?
C2 Ce1 H2C 122.4(9) . . ?
C2 Ce1 H2D 161.2(5) . . ?
C3 Ce1 P1 51.80(10) . . ?
C3 Ce1 P2 125.82(10) . . ?
C3 Ce1 C1 47.57(12) . . ?
C3 Ce1 C2 29.06(12) . . ?
C3 Ce1 C4 27.96(12) . . ?
C3 Ce1 C13 100.20(13) . . ?
C3 Ce1 C14 75.62(14) . . ?
C3 Ce1 C16 103.68(14) . . ?
C3 Ce1 H1A 120.8(10) . . ?
C3 Ce1 H1B 113.4(8) . . ?
C3 Ce1 H1C 154.9(7) . . ?
C3 Ce1 H2A 108.8(10) . . ?
C3 Ce1 H2C 95.4(8) . . ?
C3 Ce1 H2D 137.6(7) . . ?
C4 Ce1 P1 33.58(9) . . ?
C4 Ce1 P2 144.02(9) . . ?
C4 Ce1 C1 50.24(11) . . ?
C4 Ce1 C13 111.33(12) . . ?
C4 Ce1 C16 130.87(13) . . ?
C4 Ce1 H1A 106.8(7) . . ?
C4 Ce1 H1B 121.6(11) . . ?
C4 Ce1 H1C 149.3(8) . . ?
C4 Ce1 H2A 80.9(10) . . ?
C4 Ce1 H2C 75.0(10) . . ?
C4 Ce1 H2D 114.2(5) . . ?
C13 Ce1 P1 144.45(8) . . ?
C13 Ce1 P2 33.36(8) . . ?
C13 Ce1 H1A 138.9(10) . . ?
C13 Ce1 H1B 120.3(11) . . ?
C13 Ce1 H1C 98.0(6) . . ?
C13 Ce1 H2A 110.1(5) . . ?
C13 Ce1 H2C 73.1(10) . . ?
C13 Ce1 H2D 73.6(10) . . ?
C14 Ce1 P1 126.14(10) . . ?
C14 Ce1 P2 51.37(10) . . ?
C14 Ce1 C1 116.25(14) . . ?
C14 Ce1 C2 88.63(14) . . ?
C14 Ce1 C4 93.71(14) . . ?
C14 Ce1 C13 27.32(13) . . ?
C14 Ce1 C16 47.90(12) . . ?
C14 Ce1 H1A 158.7(5) . . ?
C14 Ce1 H1B 120.6(9) . . ?
C14 Ce1 H1C 117.0(8) . . ?
C14 Ce1 H2A 129.7(6) . . ?
C14 Ce1 H2C 87.3(8) . . ?
C14 Ce1 H2D 99.8(10) . . ?
C15 Ce1 P1 126.33(10) . . ?
C15 Ce1 P2 51.73(10) . . ?
C15 Ce1 C1 101.19(14) . . ?
C15 Ce1 C2 75.99(14) . . ?
C15 Ce1 C3 77.10(14) . . ?
C15 Ce1 C4 103.20(13) . . ?
C15 Ce1 C13 47.62(14) . . ?
C15 Ce1 C14 29.08(12) . . ?
C15 Ce1 C16 28.14(12) . . ?
C15 Ce1 H1A 135.2(6) . . ?
C15 Ce1 H1B 93.0(8) . . ?
C15 Ce1 H1C 103.4(11) . . ?
C15 Ce1 H2A 157.5(5) . . ?
C15 Ce1 H2C 116.2(8) . . ?
C15 Ce1 H2D 118.7(8) . . ?
C16 Ce1 P1 145.86(10) . . ?
C16 Ce1 P2 33.28(10) . . ?
C16 Ce1 C1 113.37(13) . . ?
C16 Ce1 C13 50.18(12) . . ?
C16 Ce1 H1A 111.7(5) . . ?
C16 Ce1 H1B 74.1(10) . . ?
C16 Ce1 H1C 75.4(11) . . ?
C16 Ce1 H2A 145.0(9) . . ?
C16 Ce1 H2C 122.2(11) . . ?
C16 Ce1 H2D 103.2(6) . . ?
B1 Ce1 P1 93.90(13) . . ?
B1 Ce1 P2 88.42(13) . . ?
B1 Ce1 C1 84.43(15) . . ?
B1 Ce1 C2 104.17(15) . . ?
B1 Ce1 C3 131.44(16) . . ?
B1 Ce1 C4 127.29(16) . . ?
B1 Ce1 C13 121.38(16) . . ?
B1 Ce1 C14 134.62(16) . . ?
B1 Ce1 C15 111.87(15) . . ?
B1 Ce1 C16 87.27(15) . . ?
B1 Ce1 B2 93.97(17) . . ?
B1 Ce1 H1A 24.5(4) . . ?
B1 Ce1 H1B 24.8(5) . . ?
B1 Ce1 H1C 24.8(4) . . ?
B1 Ce1 H2A 81.0(9) . . ?
B1 Ce1 H2C 118.6(5) . . ?
B1 Ce1 H2D 81.9(10) . . ?
B2 Ce1 P1 88.23(14) . . ?
B2 Ce1 P2 92.51(14) . . ?
B2 Ce1 C1 120.71(16) . . ?
B2 Ce1 C2 136.37(16) . . ?
B2 Ce1 C3 114.77(16) . . ?
B2 Ce1 C4 89.50(16) . . ?
B2 Ce1 C13 85.34(16) . . ?
B2 Ce1 C14 106.29(16) . . ?
B2 Ce1 C15 132.83(16) . . ?
B2 Ce1 C16 125.78(17) . . ?
B2 Ce1 H1A 80.1(10) . . ?
B2 Ce1 H1B 118.7(5) . . ?
B2 Ce1 H1C 83.7(11) . . ?
B2 Ce1 H2A 24.8(4) . . ?
B2 Ce1 H2C 24.6(5) . . ?
B2 Ce1 H2D 25.0(4) . . ?
H1A Ce1 H1B 42.8(10) . . ?
H1A Ce1 H1C 42.5(10) . . ?
H1A Ce1 H2A 61.3(11) . . ?
H1A Ce1 H2C 103.3(11) . . ?
H1A Ce1 H2D 77.4(15) . . ?
H1B Ce1 H1C 41.8(10) . . ?
H1B Ce1 H2A 103.8(11) . . ?
H1B Ce1 H2C 143.3(7) . . ?
H1B Ce1 H2D 105.2(11) . . ?
H1C Ce1 H2A 80.5(15) . . ?
H1C Ce1 H2C 106.4(12) . . ?
H1C Ce1 H2D 64.6(12) . . ?
H2A Ce1 H2C 42.9(10) . . ?
H2A Ce1 H2D 42.6(10) . . ?
H2C Ce1 H2D 42.3(10) . . ?
Ce1 K1 H1A 34.4(9) . . ?
Ce1 K1 H1C 33.8(8) . . ?
Ce1 K1 H2A 33.5(10) . . ?
Ce1 K1 H2D 32.2(10) . . ?
O1 K1 Ce1 97.56(9) . . ?
O1 K1 O4 119.03(10) . 3_767 ?
O1 K1 O4 92.05(11) . . ?
O1 K1 B1 82.03(14) . . ?
O1 K1 B2 113.95(14) . . ?
O1 K1 C27A 39.4(3) . . ?
O1 K1 H1A 101.9(4) . . ?
O1 K1 H1C 69.1(7) . . ?
O1 K1 H2A 127.4(8) . . ?
O1 K1 H2D 93.4(5) . . ?
O2 K1 Ce1 104.31(8) . . ?
O2 K1 O1 60.93(11) . . ?
O2 K1 O4 80.27(10) . . ?
O2 K1 O4 156.98(11) . 3_767 ?
O2 K1 B1 124.32(14) . . ?
O2 K1 B2 83.22(13) . . ?
O2 K1 C27A 21.5(3) . . ?
O2 K1 H1A 136.5(8) . . ?
O2 K1 H1C 104.1(4) . . ?
O2 K1 H2A 103.9(4) . . ?
O2 K1 H2D 74.5(10) . . ?
O3 K1 Ce1 111.61(7) . . ?
O3 K1 O1 139.26(11) . . ?
O3 K1 O2 84.03(11) . . ?
O3 K1 O4 85.02(9) . 3_767 ?
O3 K1 O4 60.03(9) . . ?
O3 K1 B1 138.01(13) . . ?
O3 K1 B2 78.75(13) . . ?
O3 K1 C27A 104.1(2) . . ?
O3 K1 H1A 118.3(4) . . ?
O3 K1 H1C 145.3(9) . . ?
O3 K1 H2A 78.2(10) . . ?
O3 K1 H2D 96.7(7) . . ?
O4 K1 Ce1 170.39(7) . . ?
O4 K1 Ce1 98.53(6) 3_767 . ?
O4 K1 O4 76.71(10) 3_767 . ?
O4 K1 B1 76.42(12) 3_767 . ?
O4 K1 B1 145.15(11) . . ?
O4 K1 B2 136.76(13) . . ?
O4 K1 B2 114.33(13) 3_767 . ?
O4 K1 C27A 84.1(3) . . ?
O4 K1 C27A 151.0(4) 3_767 . ?
O4 K1 H1A 142.9(8) . . ?
O4 K1 H1A 66.4(8) 3_767 . ?
O4 K1 H1C 96.4(4) 3_767 . ?
O4 K1 H1C 154.0(8) . . ?
O4 K1 H2A 93.6(4) 3_767 . ?
O4 K1 H2A 137.6(10) . . ?
O4 K1 H2D 127.0(9) 3_767 . ?
O4 K1 H2D 147.4(10) . . ?
B1 K1 Ce1 37.82(8) . . ?
B1 K1 C27A 110.3(3) . . ?
B1 K1 H1A 19.9(4) . . ?
B1 K1 H1C 20.2(4) . . ?
B1 K1 H2A 66.0(9) . . ?
B1 K1 H2D 67.5(10) . . ?
B2 K1 Ce1 37.69(11) . . ?
B2 K1 B1 75.38(14) . . ?
B2 K1 C27A 94.6(4) . . ?
B2 K1 H1A 67.2(8) . . ?
B2 K1 H1C 69.1(8) . . ?
B2 K1 H2A 20.9(4) . . ?
B2 K1 H2D 20.8(4) . . ?
C27A K1 Ce1 103.2(3) . . ?
C27A K1 H1A 127.6(7) . . ?
C27A K1 H1C 91.3(5) . . ?
C27A K1 H2A 115.1(6) . . ?
C27A K1 H2D 79.9(9) . . ?
H1A K1 H1C 36.5(7) . . ?
H1A K1 H2A 52.4(10) . . ?
H1A K1 H2D 66.6(13) . . ?
H1C K1 H2A 67.1(13) . . ?
H1C K1 H2D 55.2(11) . . ?
H2A K1 H2D 36.8(8) . . ?
C1 P1 Ce1 68.38(15) . . ?
C1 P1 C4 90.7(2) . . ?
C4 P1 Ce1 66.60(15) . . ?
C13 P2 Ce1 68.62(15) . . ?
C16 P2 Ce1 66.75(15) . . ?
C16 P2 C13 91.2(2) . . ?
C25 O1 K1 123.1(3) . . ?
C25 O1 C26 120.5(7) . . ?
C26 O1 K1 114.1(6) . . ?
C26A O1 K1 117.0(8) . . ?
C26A O1 C25 103.2(7) . . ?
C28 O2 K1 121.6(3) . . ?
C27 O2 K1 116.5(6) . . ?
C27 O2 C28 109.8(5) . . ?
C27A O2 K1 112.6(8) . . ?
C27A O2 C28 123.7(9) . . ?
C29 O3 K1 126.2(3) . . ?
C30 O3 K1 119.8(2) . . ?
C30 O3 C29 111.2(4) . . ?
K1 O4 K1 103.29(10) 3_767 . ?
C31 O4 K1 103.9(2) . . ?
C31 O4 K1 122.5(2) . 3_767 ?
C32 O4 K1 109.1(3) . . ?
C32 O4 K1 105.6(2) . 3_767 ?
C32 O4 C31 111.7(3) . . ?
P1 C1 Ce1 78.27(16) . . ?
C2 C1 Ce1 69.5(3) . . ?
C2 C1 P1 111.4(3) . . ?
C2 C1 C5 124.5(4) . . ?
C5 C1 Ce1 130.4(3) . . ?
C5 C1 P1 122.7(3) . . ?
Ce1 C2 H2 122.7 . . ?
C1 C2 Ce1 82.8(3) . . ?
C1 C2 H2 122.7 . . ?
C1 C2 C3 112.9(4) . . ?
C3 C2 Ce1 74.4(3) . . ?
C3 C2 H2 122.7 . . ?
Ce1 C3 H3 122.3 . . ?
C2 C3 Ce1 76.5(2) . . ?
C2 C3 H3 122.3 . . ?
C4 C3 Ce1 81.6(3) . . ?
C4 C3 C2 113.8(4) . . ?
C4 C3 H3 122.3 . . ?
P1 C4 Ce1 79.82(15) . . ?
C3 C4 Ce1 70.4(2) . . ?
C3 C4 P1 111.1(3) . . ?
C3 C4 C9 124.8(4) . . ?
C9 C4 Ce1 126.9(3) . . ?
C9 C4 P1 122.9(4) . . ?
C6 C5 C1 106.2(4) . . ?
C6 C5 C7 109.1(4) . . ?
C6 C5 C8 108.7(4) . . ?
C7 C5 C1 113.0(4) . . ?
C8 C5 C1 110.9(4) . . ?
C8 C5 C7 108.9(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 C10 106.4(4) . . ?
C11 C9 C4 112.3(4) . . ?
C11 C9 C10 108.7(4) . . ?
C12 C9 C4 111.2(4) . . ?
C12 C9 C10 108.9(5) . . ?
C12 C9 C11 109.2(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2 C13 Ce1 78.02(14) . . ?
C14 C13 Ce1 68.6(2) . . ?
C14 C13 P2 110.4(3) . . ?
C14 C13 C17 126.0(4) . . ?
C17 C13 Ce1 129.5(3) . . ?
C17 C13 P2 122.6(4) . . ?
Ce1 C14 H14 122.0 . . ?
C13 C14 Ce1 84.0(3) . . ?
C13 C14 H14 122.0 . . ?
C13 C14 C15 114.3(4) . . ?
C15 C14 Ce1 74.6(2) . . ?
C15 C14 H14 122.0 . . ?
Ce1 C15 H15 122.6 . . ?
C14 C15 Ce1 76.4(3) . . ?
C14 C15 H15 122.6 . . ?
C16 C15 Ce1 82.1(3) . . ?
C16 C15 C14 112.8(4) . . ?
C16 C15 H15 122.6 . . ?
P2 C16 Ce1 79.97(17) . . ?
C15 C16 Ce1 69.8(2) . . ?
C15 C16 P2 111.1(3) . . ?
C15 C16 C21 124.4(4) . . ?
C21 C16 Ce1 126.4(3) . . ?
C21 C16 P2 123.5(4) . . ?
C13 C17 C18 113.4(4) . . ?
C13 C17 C19 106.1(4) . . ?
C13 C17 C20 112.1(4) . . ?
C18 C17 C19 107.9(4) . . ?
C20 C17 C18 108.7(5) . . ?
C20 C17 C19 108.4(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C16 112.6(4) . . ?
C22 C21 C23 109.6(5) . . ?
C22 C21 C24 109.8(4) . . ?
C23 C21 C16 106.4(4) . . ?
C24 C21 C16 111.2(4) . . ?
C24 C21 C23 107.0(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 H30A 109.8 . . ?
O3 C30 H30B 109.8 . . ?
O3 C30 C31 109.5(4) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
O4 C31 C30 109.3(4) . . ?
O4 C31 H31A 109.8 . . ?
O4 C31 H31B 109.8 . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
K1 C32 H32A 71.7 3_767 . ?
K1 C32 H32B 156.7 3_767 . ?
K1 C32 H32C 91.2 3_767 . ?
O4 C32 K1 51.3(2) . 3_767 ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Ce1 B1 K1 94.09(16) . . ?
Ce1 B1 H1A 71(2) . . ?
Ce1 B1 H1B 65(2) . . ?
Ce1 B1 H1C 69(2) . . ?
Ce1 B1 H1D 174(3) . . ?
K1 B1 H1A 63(3) . . ?
K1 B1 H1B 159(2) . . ?
K1 B1 H1C 65(3) . . ?
K1 B1 H1D 91(3) . . ?
H1A B1 H1B 109(3) . . ?
H1A B1 H1C 110(4) . . ?
H1A B1 H1D 112(3) . . ?
H1B B1 H1C 103(3) . . ?
H1B B1 H1D 110(3) . . ?
H1C B1 H1D 112(3) . . ?
Ce1 B2 K1 96.24(16) . . ?
Ce1 B2 H2A 69(3) . . ?
Ce1 B2 H2B 177(2) . . ?
Ce1 B2 H2C 62(3) . . ?
Ce1 B2 H2D 68(3) . . ?
K1 B2 H2A 68(2) . . ?
K1 B2 H2B 87(2) . . ?
K1 B2 H2C 158(3) . . ?
K1 B2 H2D 62(2) . . ?
H2A B2 H2B 111(4) . . ?
H2A B2 H2C 106(4) . . ?
H2A B2 H2D 107(3) . . ?
H2B B2 H2C 115(3) . . ?
H2B B2 H2D 115(4) . . ?
H2C B2 H2D 103(3) . . ?
O1 C26 H26A 108.0 . . ?
O1 C26 H26B 108.0 . . ?
O1 C26 C27 117.2(10) . . ?
H26A C26 H26B 107.2 . . ?
C27 C26 H26A 108.0 . . ?
C27 C26 H26B 108.0 . . ?
O2 C27 C26 107.8(11) . . ?
O2 C27 H27A 110.1 . . ?
O2 C27 H27B 110.1 . . ?
C26 C27 H27A 110.1 . . ?
C26 C27 H27B 110.1 . . ?
H27A C27 H27B 108.5 . . ?
O1 C26A H26C 110.8 . . ?
O1 C26A H26D 110.8 . . ?
O1 C26A C27A 104.6(14) . . ?
H26C C26A H26D 108.9 . . ?
C27A C26A H26C 110.8 . . ?
C27A C26A H26D 110.8 . . ?
K1 C27A H27C 106.2 . . ?
K1 C27A H27D 142.6 . . ?
O2 C27A K1 45.9(6) . . ?
O2 C27A C26A 122.4(14) . . ?
O2 C27A H27C 106.7 . . ?
O2 C27A H27D 106.7 . . ?
C26A C27A K1 80.2(9) . . ?
C26A C27A H27C 106.7 . . ?
C26A C27A H27D 106.7 . . ?
H27C C27A H27D 106.6 . . ?

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 P1 C1 C2 -62.3(3) . . . . ?
Ce1 P1 C1 C5 130.8(4) . . . . ?
Ce1 P1 C4 C3 64.2(3) . . . . ?
Ce1 P1 C4 C9 -127.6(4) . . . . ?
Ce1 P2 C13 C14 -61.5(3) . . . . ?
Ce1 P2 C13 C17 129.5(4) . . . . ?
Ce1 P2 C16 C15 63.6(3) . . . . ?
Ce1 P2 C16 C21 -127.3(4) . . . . ?
Ce1 C1 C2 C3 -69.7(3) . . . . ?
Ce1 C1 C5 C6 -172.7(4) . . . . ?
Ce1 C1 C5 C7 -53.2(6) . . . . ?
Ce1 C1 C5 C8 69.4(5) . . . . ?
Ce1 C2 C3 C4 -74.4(3) . . . . ?
Ce1 C3 C4 P1 -70.2(3) . . . . ?
Ce1 C3 C4 C9 121.9(4) . . . . ?
Ce1 C4 C9 C10 169.5(3) . . . . ?
Ce1 C4 C9 C11 50.7(6) . . . . ?
Ce1 C4 C9 C12 -72.0(5) . . . . ?
Ce1 C13 C14 C15 -70.1(3) . . . . ?
Ce1 C13 C17 C18 -54.6(6) . . . . ?
Ce1 C13 C17 C19 -172.9(3) . . . . ?
Ce1 C13 C17 C20 68.9(5) . . . . ?
Ce1 C14 C15 C16 -75.1(3) . . . . ?
Ce1 C15 C16 P2 -70.0(3) . . . . ?
Ce1 C15 C16 C21 120.9(4) . . . . ?
Ce1 C16 C21 C22 55.3(5) . . . . ?
Ce1 C16 C21 C23 175.4(3) . . . . ?
Ce1 C16 C21 C24 -68.4(5) . . . . ?
K1 O1 C26 C27 -30.7(19) . . . . ?
K1 O1 C26A C27A 50(2) . . . . ?
K1 O2 C27 C26 -50.0(16) . . . . ?
K1 O2 C27A C26A 27(2) . . . . ?
K1 O3 C30 C31 21.9(5) . . . . ?
K1 O4 C31 C30 66.6(4) . . . . ?
K1 O4 C31 C30 -49.3(4) 3_767 . . . ?
K1 O4 C32 K1 -110.43(19) . . . 3_767 ?
P1 C1 C2 Ce1 67.7(2) . . . . ?
P1 C1 C2 C3 -2.0(5) . . . . ?
P1 C1 C5 C6 84.1(5) . . . . ?
P1 C1 C5 C7 -156.4(4) . . . . ?
P1 C1 C5 C8 -33.8(5) . . . . ?
P1 C4 C9 C10 -87.7(5) . . . . ?
P1 C4 C9 C11 153.5(4) . . . . ?
P1 C4 C9 C12 30.8(6) . . . . ?
P2 C13 C14 Ce1 67.4(3) . . . . ?
P2 C13 C14 C15 -2.6(5) . . . . ?
P2 C13 C17 C18 -156.6(4) . . . . ?
P2 C13 C17 C19 85.2(5) . . . . ?
P2 C13 C17 C20 -33.0(6) . . . . ?
P2 C16 C21 C22 158.5(4) . . . . ?
P2 C16 C21 C23 -81.4(5) . . . . ?
P2 C16 C21 C24 34.8(6) . . . . ?
O1 C26 C27 O2 54(2) . . . . ?
O1 C26A C27A K1 -32.8(14) . . . . ?
O1 C26A C27A O2 -52(3) . . . . ?
O3 C30 C31 O4 -62.0(5) . . . . ?
C1 P1 C4 Ce1 -66.01(16) . . . . ?
C1 P1 C4 C3 -1.8(4) . . . . ?
C1 P1 C4 C9 166.4(4) . . . . ?
C1 C2 C3 Ce1 75.0(3) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C1 C5 C6 -81.1(6) . . . . ?
C2 C1 C5 C7 38.4(6) . . . . ?
C2 C1 C5 C8 161.0(4) . . . . ?
C2 C3 C4 Ce1 71.2(3) . . . . ?
C2 C3 C4 P1 1.0(5) . . . . ?
C2 C3 C4 C9 -166.9(4) . . . . ?
C3 C4 C9 C10 78.9(6) . . . . ?
C3 C4 C9 C11 -39.9(7) . . . . ?
C3 C4 C9 C12 -162.7(5) . . . . ?
C4 P1 C1 Ce1 64.41(16) . . . . ?
C4 P1 C1 C2 2.1(3) . . . . ?
C4 P1 C1 C5 -164.8(4) . . . . ?
C5 C1 C2 Ce1 -125.6(4) . . . . ?
C5 C1 C2 C3 164.7(4) . . . . ?
C13 P2 C16 Ce1 -66.08(16) . . . . ?
C13 P2 C16 C15 -2.5(4) . . . . ?
C13 P2 C16 C21 166.7(4) . . . . ?
C13 C14 C15 Ce1 75.9(4) . . . . ?
C13 C14 C15 C16 0.8(6) . . . . ?
C14 C13 C17 C18 36.2(7) . . . . ?
C14 C13 C17 C19 -82.1(6) . . . . ?
C14 C13 C17 C20 159.8(5) . . . . ?
C14 C15 C16 Ce1 71.5(3) . . . . ?
C14 C15 C16 P2 1.5(5) . . . . ?
C14 C15 C16 C21 -167.6(4) . . . . ?
C15 C16 C21 C22 -33.8(6) . . . . ?
C15 C16 C21 C23 86.3(6) . . . . ?
C15 C16 C21 C24 -157.5(4) . . . . ?
C16 P2 C13 Ce1 64.41(16) . . . . ?
C16 P2 C13 C14 2.9(4) . . . . ?
C16 P2 C13 C17 -166.1(4) . . . . ?
C17 C13 C14 Ce1 -124.0(5) . . . . ?
C17 C13 C14 C15 165.9(4) . . . . ?
C25 O1 C26 C27 132.6(13) . . . . ?
C25 O1 C26A C27A -171.6(15) . . . . ?
C28 O2 C27 C26 166.7(11) . . . . ?
C28 O2 C27A K1 -163.8(10) . . . . ?
C28 O2 C27A C26A -137.3(18) . . . . ?
C29 O3 C30 C31 -176.0(4) . . . . ?
C31 O4 C32 K1 135.3(3) . . . 3_767 ?
C32 O4 C31 C30 -175.9(4) . . . . ?

loop_
_audit_author_email
?
?
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_frame_time 3.5s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_type   custom
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.797
_oxdiff_exptl_absorpt_empirical_full_min 0.660
_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_3-Ce
_database_code_depnum_ccdc_archive 'CCDC 1992254'
loop_
_audit_author_name
_audit_author_address
'Philip cobb'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-03-23 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_3-Ce                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note
RESPONSE: Missing reflections at low angle are most likely obscured by the beam stop.
;
# Added during the CSD deposition process: Monday 23 March 2020 02:30 PM
# end Validation Reply Form

_manchester_internal_diff_code   odpm111
_manchester_internal_coll_client JJL
_manchester_internal_coll_user   JJL
_manchester_internal_coll_date   28/9/18
_manchester_internal_process_date 28/9/18
_manchester_internal_process_user JJL
_manchester_internal_solution_date 1/10/18
_manchester_internal_solution_user JJL
_manchester_internal_refinement_date 1/10/18
_manchester_internal_refinement_user JJL
_manchester_internal_validation_date 8/11/19
_manchester_internal_validation_user PJC
_manchester_internal_archive_date ?
_manchester_internal_archive_user ?
_refine_special_details          
;
The Et2O at O1 is disordered over two orientations. The occupancies of the two were 
allowed to freely refine, converging at a final ratio of 0.81:0.19. Chemically 
equivalent O-C and C-C bond distances within the Et2O molecule was restrained to 
be approximately equal.

The THF at O2 is disordered over two orientations. The occupancies of the two were 
allowed to freely refine, converging at a final ratio of 0.66:0.34. Chemically 
equivalent C-C bond distances within the THF molecule was restrained to 
be approximately equal. 

Enhanced rigid bond, and similarity thermal restraints were applied to all atoms 
within the disordered THF and Et2O molecules to aid refinement.

Hydrogen atoms of the BH4 were identified in the diff map.
The B-H bond distances within the BH4 fragments were restrained to be 
approximately 1.15 A.
;
_audit_creation_date             2019-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Ce(Htp)2(BH4)2K(THF)(Et2O)]n'
_chemical_formula_moiety         'C32 H66 B2 Ce K O2 P2'
_chemical_formula_sum            'C32 H66 B2 Ce K O2 P2'
_chemical_formula_weight         745.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         C32H66B2CeKO2P2
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   19.8610(10)
_cell_length_b                   15.8524(6)
_cell_length_c                   12.8759(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.613(6)
_cell_angle_gamma                90
_cell_volume                     3884.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5266
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.9720
_cell_measurement_theta_min      3.7640
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.636
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Numerical absorption correction based on gaussian integration over 			a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1564
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 -7 17 0.1004
24 -9 1 0.0661
-20 -12 -4 0.0799
-21 14 0 0.0169
21 -14 0 0.0829
-18 10 14 0.0232
23 11 -9 0.0787
27 2 -2 0.0584
17 -6 -16 0.1673
-5 20 8 0.0239
-1 -22 -3 0.0956
1 22 0 0.0205
16 18 -2 0.0328

_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.1
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
-13.4122 -6.5568 16.8706 0.0707 -0.8909 -0.4487
24.4103 -8.8322 0.5068 -0.0371 0.5025 -0.8638
-20.3115 -11.8020 -3.9101 -0.7972 -0.4311 0.4226
-20.9208 13.8246 -0.3623 0.2721 -0.3927 0.8785
20.9871 -13.8407 0.1887 -0.2769 0.3997 -0.8738
-18.2279 9.7503 14.1887 0.5598 -0.8149 0.1503
22.9803 10.9896 -8.9883 0.4327 0.8960 -0.0104
26.9750 1.9972 -1.9938 0.3346 0.7115 -0.5903
16.9975 -5.9825 -15.9906 -0.4816 0.8670 0.0371
-5.0086 19.9679 8.0008 0.9284 -0.2423 0.2716
-0.9884 -21.9680 -3.0049 -0.9333 -0.0697 -0.3523
0.9906 21.9699 0.0065 0.8486 0.1644 0.4687
15.9793 17.9759 -1.9911 0.8149 0.5550 0.0602

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22301
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.302
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3271
_diffrn_detector_type            Atlas
_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    -23.00   3.00   1.00   30.00    --   10.32 -99.00 -30.00   26
  2  ω    -25.00  43.00   1.00   30.00    --   10.32 -99.00  90.00   68
  3  ω      3.00  85.00   1.00   30.00    --   10.32  37.00 -90.00   82
  4  ω    -19.00  34.00   1.00   30.00    --   10.32 -99.00-180.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0116732000
_diffrn_orient_matrix_UB_12      0.0380901000
_diffrn_orient_matrix_UB_13      0.0282774000
_diffrn_orient_matrix_UB_21      0.0235676000
_diffrn_orient_matrix_UB_22      0.0064296000
_diffrn_orient_matrix_UB_23      -0.0315722000
_diffrn_orient_matrix_UB_31      -0.0264245000
_diffrn_orient_matrix_UB_32      0.0225381000
_diffrn_orient_matrix_UB_33      -0.0388428000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5055
_reflns_number_total             7108
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         7108
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.018
_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)+(0.0246P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0870
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All B(H,H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 B1-H1D = B1-H1C = B1-H1B = B1-H1A = B2-H2D = B2-H2C = B2-H2A = B2-H2B
 1.15 with sigma of 0.02
 C28A-C27A \\sim C28-C27 \\sim C26-C25
 with sigma of 0.02
 O1-C26 \\sim O1-C27A \\sim O1-C27
 with sigma of 0.02
 C31-C30 \\sim C31A-C30A
 with sigma of 0.02
 C30-C29 \\sim C30A-C29 \\sim C32-C31 \\sim C32-C31A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2 \\sim C29 \\sim C30 \\sim C30A \\sim C31 \\sim C31A \\sim C32: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04
O1 \\sim C25 \\sim C26 \\sim C27 \\sim C27A \\sim C28 \\sim C28A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C25, C26, C27, C27A, C28, C28A, C29, C30, C30A, C31, C31A, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31C)=
 Sof(H31D)=Sof(H32C)=Sof(H32D)=1-FVAR(2)
 Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(H32A)=Sof(H32B)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3)
6.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C27A(H27C,H27D), C29(H29A,H29B), C29(H29C,
 H29D), C30(H30A,H30B), C30A(H30C,H30D), C31(H31A,H31B), C31A(H31C,H31D),
 C32(H32A,H32B), C32(H32C,H32D)
6.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15)
6.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C28A(H28D,H28E,H28F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.24043(2) 0.60236(2) 0.10824(2) 0.02103(9) Uani 1 1 d . . . . .
K1 K 0.25709(6) 0.55399(7) 0.45673(10) 0.0386(3) Uani 1 1 d . . . . .
P1 P 0.22991(7) 0.41136(8) 0.03833(11) 0.0287(3) Uani 1 1 d . . . . .
P2 P 0.25214(7) 0.79665(8) 0.16843(10) 0.0240(3) Uani 1 1 d . . . . .
O1 O 0.3396(2) 0.4403(3) 0.6042(3) 0.0573(11) Uani 1 1 d D U . . .
O2 O 0.1860(2) 0.4093(2) 0.4210(4) 0.0574(11) Uani 1 1 d . U . . .
C1 C 0.1799(2) 0.4792(3) -0.0639(4) 0.0257(11) Uani 1 1 d . . . . .
C2 C 0.2244(3) 0.5353(3) -0.0980(4) 0.0263(12) Uani 1 1 d . . . . .
H2 H 0.207737 0.569949 -0.165415 0.032 Uiso 1 1 calc R . . . .
C3 C 0.2966(3) 0.5229(3) -0.0445(4) 0.0278(12) Uani 1 1 d . . . . .
H3 H 0.334774 0.548748 -0.070478 0.033 Uiso 1 1 calc R . . . .
C4 C 0.3088(2) 0.4572(3) 0.0292(4) 0.0287(12) Uani 1 1 d . . . . .
C5 C 0.1012(2) 0.4685(3) -0.1177(4) 0.0286(12) Uani 1 1 d . . . . .
C6 C 0.0914(3) 0.4310(4) -0.2307(4) 0.0486(16) Uani 1 1 d . . . . .
H6A H 0.107659 0.471521 -0.275677 0.073 Uiso 1 1 calc GR . . . .
H6B H 0.041556 0.418601 -0.264131 0.073 Uiso 1 1 calc GR . . . .
H6C H 0.118739 0.378806 -0.224423 0.073 Uiso 1 1 calc GR . . . .
C7 C 0.0694(3) 0.4088(4) -0.0514(5) 0.0509(16) Uani 1 1 d . . . . .
H7A H 0.093849 0.354441 -0.043182 0.076 Uiso 1 1 calc GR . . . .
H7B H 0.019428 0.400285 -0.088715 0.076 Uiso 1 1 calc GR . . . .
H7C H 0.074419 0.433312 0.020318 0.076 Uiso 1 1 calc GR . . . .
C8 C 0.0620(3) 0.5515(3) -0.1294(4) 0.0411(14) Uani 1 1 d . . . . .
H8A H 0.064919 0.574006 -0.057342 0.062 Uiso 1 1 calc GR . . . .
H8B H 0.012644 0.542410 -0.169639 0.062 Uiso 1 1 calc GR . . . .
H8C H 0.083135 0.591710 -0.168672 0.062 Uiso 1 1 calc GR . . . .
C9 C 0.3803(3) 0.4141(3) 0.0804(4) 0.0356(13) Uani 1 1 d . . . . .
C10 C 0.3813(3) 0.3678(3) 0.1855(5) 0.0438(15) Uani 1 1 d . . . . .
H10A H 0.378364 0.409008 0.240767 0.066 Uiso 1 1 calc GR . . . .
H10B H 0.425089 0.335623 0.211224 0.066 Uiso 1 1 calc GR . . . .
H10C H 0.341190 0.329198 0.171708 0.066 Uiso 1 1 calc GR . . . .
C11 C 0.3900(3) 0.3488(4) -0.0024(5) 0.0542(17) Uani 1 1 d . . . . .
H11A H 0.350330 0.309344 -0.019357 0.081 Uiso 1 1 calc GR . . . .
H11B H 0.433812 0.317711 0.028186 0.081 Uiso 1 1 calc GR . . . .
H11C H 0.391901 0.377743 -0.068704 0.081 Uiso 1 1 calc GR . . . .
C12 C 0.4428(3) 0.4745(3) 0.1040(5) 0.0496(16) Uani 1 1 d . . . . .
H12A H 0.441015 0.507212 0.038681 0.074 Uiso 1 1 calc GR . . . .
H12B H 0.486635 0.442087 0.125674 0.074 Uiso 1 1 calc GR . . . .
H12C H 0.440833 0.512851 0.162696 0.074 Uiso 1 1 calc GR . . . .
C13 C 0.3137(2) 0.7648(3) 0.0996(4) 0.0231(11) Uani 1 1 d . . . . .
C14 C 0.2797(2) 0.7400(3) -0.0061(4) 0.0249(11) Uani 1 1 d . . . . .
H14 H 0.303837 0.720412 -0.055311 0.030 Uiso 1 1 calc R . . . .
C15 C 0.2050(2) 0.7470(3) -0.0333(4) 0.0222(11) Uani 1 1 d . . . . .
H15 H 0.174632 0.731336 -0.102055 0.027 Uiso 1 1 calc R . . . .
C16 C 0.1807(2) 0.7787(3) 0.0503(4) 0.0229(11) Uani 1 1 d . . . . .
C17 C 0.3935(2) 0.7768(3) 0.1465(4) 0.0283(12) Uani 1 1 d . . . . .
C18 C 0.4158(3) 0.7749(3) 0.2699(4) 0.0404(14) Uani 1 1 d . . . . .
H18A H 0.390220 0.818562 0.297132 0.061 Uiso 1 1 calc GR . . . .
H18B H 0.466401 0.785607 0.297228 0.061 Uiso 1 1 calc GR . . . .
H18C H 0.405099 0.719464 0.294817 0.061 Uiso 1 1 calc GR . . . .
C19 C 0.4117(3) 0.8648(3) 0.1118(5) 0.0455(15) Uani 1 1 d . . . . .
H19A H 0.398275 0.868055 0.032475 0.068 Uiso 1 1 calc GR . . . .
H19B H 0.462354 0.874577 0.140812 0.068 Uiso 1 1 calc GR . . . .
H19C H 0.386112 0.907830 0.139922 0.068 Uiso 1 1 calc GR . . . .
C20 C 0.4347(3) 0.7117(3) 0.1026(5) 0.0448(15) Uani 1 1 d . . . . .
H20A H 0.423076 0.654980 0.122499 0.067 Uiso 1 1 calc GR . . . .
H20B H 0.485170 0.721772 0.133699 0.067 Uiso 1 1 calc GR . . . .
H20C H 0.422443 0.716345 0.023533 0.067 Uiso 1 1 calc GR . . . .
C21 C 0.1059(2) 0.8101(3) 0.0391(4) 0.0260(11) Uani 1 1 d . . . . .
C22 C 0.1033(3) 0.9042(3) 0.0122(5) 0.0427(14) Uani 1 1 d . . . . .
H22A H 0.140406 0.933729 0.066746 0.064 Uiso 1 1 calc GR . . . .
H22B H 0.057406 0.927126 0.011954 0.064 Uiso 1 1 calc GR . . . .
H22C H 0.110336 0.912090 -0.059487 0.064 Uiso 1 1 calc GR . . . .
C23 C 0.0877(3) 0.8000(4) 0.1460(4) 0.0434(15) Uani 1 1 d . . . . .
H23A H 0.085557 0.739926 0.162475 0.065 Uiso 1 1 calc GR . . . .
H23B H 0.042063 0.826276 0.139714 0.065 Uiso 1 1 calc GR . . . .
H23C H 0.123915 0.827467 0.204238 0.065 Uiso 1 1 calc GR . . . .
C24 C 0.0507(3) 0.7669(3) -0.0511(4) 0.0419(14) Uani 1 1 d . . . . .
H24A H 0.061208 0.776073 -0.120065 0.063 Uiso 1 1 calc GR . . . .
H24B H 0.004349 0.790470 -0.055308 0.063 Uiso 1 1 calc GR . . . .
H24C H 0.050751 0.706288 -0.036205 0.063 Uiso 1 1 calc GR . . . .
C25 C 0.4326(4) 0.3988(4) 0.5349(6) 0.074(2) Uani 1 1 d D U . . .
H25A H 0.398089 0.375927 0.470668 0.112 Uiso 1 1 calc GR . . . .
H25B H 0.475812 0.365384 0.550565 0.112 Uiso 1 1 calc GR . . . .
H25C H 0.442962 0.457538 0.521329 0.112 Uiso 1 1 calc GR . . . .
C26 C 0.4039(4) 0.3952(4) 0.6278(6) 0.0718(18) Uani 1 1 d D U . . .
H26A H 0.395905 0.335696 0.644362 0.086 Uiso 1 1 calc R . . . .
H26B H 0.437919 0.420080 0.692207 0.086 Uiso 1 1 calc R . . . .
C27 C 0.3120(5) 0.4474(5) 0.6978(6) 0.055(2) Uani 0.808(9) 1 d D U P A 1
H27A H 0.280588 0.497118 0.687878 0.066 Uiso 0.808(9) 1 calc R . P A 1
H27B H 0.351523 0.456895 0.763763 0.066 Uiso 0.808(9) 1 calc R . P A 1
C27A C 0.3281(15) 0.389(2) 0.688(2) 0.062(3) Uani 0.192(9) 1 d D U P A 2
H27C H 0.364815 0.395695 0.757705 0.074 Uiso 0.192(9) 1 calc R . P A 2
H27D H 0.322719 0.328184 0.667538 0.074 Uiso 0.192(9) 1 calc R . P A 2
C28 C 0.2725(4) 0.3715(5) 0.7138(7) 0.065(2) Uani 0.808(9) 1 d D U P A 1
H28A H 0.240054 0.354375 0.644314 0.097 Uiso 0.808(9) 1 calc GR . P A 1
H28B H 0.245775 0.384513 0.765157 0.097 Uiso 0.808(9) 1 calc GR . P A 1
H28C H 0.305490 0.325524 0.742679 0.097 Uiso 0.808(9) 1 calc GR . P A 1
C28A C 0.2610(16) 0.429(2) 0.687(3) 0.048(5) Uani 0.192(9) 1 d D U P A 2
H28D H 0.260335 0.486942 0.661315 0.072 Uiso 0.192(9) 1 calc GR . P A 2
H28E H 0.256047 0.428562 0.760624 0.072 Uiso 0.192(9) 1 calc GR . P A 2
H28F H 0.222000 0.397210 0.638720 0.072 Uiso 0.192(9) 1 calc GR . P A 2
C29 C 0.2240(4) 0.3512(5) 0.3796(7) 0.091(2) Uani 1 1 d D U . . .
H29A H 0.256760 0.321165 0.440932 0.109 Uiso 0.65(3) 1 calc R . P B 1
H29B H 0.252634 0.382329 0.340734 0.109 Uiso 0.65(3) 1 calc R . P B 1
H29C H 0.244368 0.306467 0.432964 0.109 Uiso 0.35(3) 1 calc R . P B 2
H29D H 0.261980 0.378887 0.356372 0.109 Uiso 0.35(3) 1 calc R . P B 2
C30 C 0.1819(7) 0.2895(10) 0.3068(14) 0.072(3) Uani 0.65(3) 1 d D U P B 1
H30A H 0.183476 0.233483 0.341290 0.086 Uiso 0.65(3) 1 calc R . P B 1
H30B H 0.195498 0.284241 0.238813 0.086 Uiso 0.65(3) 1 calc R . P B 1
C30A C 0.1676(12) 0.317(2) 0.284(2) 0.070(5) Uani 0.35(3) 1 d D U P B 2
H30C H 0.180374 0.259261 0.267254 0.084 Uiso 0.35(3) 1 calc R . P B 2
H30D H 0.163556 0.352947 0.220055 0.084 Uiso 0.35(3) 1 calc R . P B 2
C31 C 0.1104(10) 0.3330(9) 0.2888(11) 0.068(4) Uani 0.65(3) 1 d D U P B 1
H31A H 0.100817 0.370964 0.225227 0.081 Uiso 0.65(3) 1 calc R . P B 1
H31B H 0.072409 0.290504 0.276104 0.081 Uiso 0.65(3) 1 calc R . P B 1
C31A C 0.0972(14) 0.315(2) 0.310(3) 0.070(5) Uani 0.35(3) 1 d D U P B 2
H31C H 0.057101 0.328791 0.246703 0.084 Uiso 0.35(3) 1 calc R . P B 2
H31D H 0.088632 0.260116 0.341701 0.084 Uiso 0.35(3) 1 calc R . P B 2
C32 C 0.1145(3) 0.3832(4) 0.3911(6) 0.0677(19) Uani 1 1 d D U . . .
H32A H 0.082073 0.432015 0.375941 0.081 Uiso 0.65(3) 1 calc R . P B 1
H32B H 0.104129 0.347465 0.447723 0.081 Uiso 0.65(3) 1 calc R . P B 1
H32C H 0.084486 0.432484 0.361741 0.081 Uiso 0.35(3) 1 calc R . P B 2
H32D H 0.102650 0.364290 0.457045 0.081 Uiso 0.35(3) 1 calc R . P B 2
B1 B 0.1383(3) 0.5781(4) 0.2062(5) 0.0288(14) Uani 1 1 d D . . . .
H1A H 0.120(2) 0.601(3) 0.1192(19) 0.043 Uiso 1 1 d DR . . . .
H1B H 0.1765(19) 0.630(2) 0.250(3) 0.043 Uiso 1 1 d DR . . . .
H1C H 0.170(2) 0.5191(19) 0.204(4) 0.043 Uiso 1 1 d DR . . . .
H1D H 0.0961(18) 0.569(3) 0.248(3) 0.043 Uiso 1 1 d DR . . . .
B2 B 0.3423(3) 0.5709(4) 0.2933(5) 0.0300(14) Uani 1 1 d D . . . .
H2A H 0.304(2) 0.516(2) 0.272(4) 0.045 Uiso 1 1 d DR . . . .
H2B H 0.357(2) 0.582(3) 0.216(2) 0.045 Uiso 1 1 d DR . . . .
H2C H 0.3886(17) 0.553(3) 0.364(3) 0.045 Uiso 1 1 d DR . . . .
H2D H 0.313(2) 0.6315(19) 0.302(4) 0.045 Uiso 1 1 d DR . . . .


_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 P1 3.1488(13) . ?
Ce1 P2 3.1682(12) . ?
Ce1 C1 2.941(5) . ?
Ce1 C2 2.793(4) . ?
Ce1 C3 2.821(4) . ?
Ce1 C4 2.993(5) . ?
Ce1 C13 2.976(4) . ?
Ce1 C14 2.863(4) . ?
Ce1 C15 2.888(4) . ?
Ce1 C16 3.046(4) . ?
Ce1 B1 2.705(6) . ?
Ce1 H1A 2.43(5) . ?
Ce1 H1B 2.54(5) . ?
Ce1 H1C 2.49(5) . ?
Ce1 B2 2.695(6) . ?
Ce1 H2A 2.53(5) . ?
Ce1 H2B 2.35(5) . ?
Ce1 H2D 2.54(5) . ?
K1 P2 3.6331(17) 4_576 ?
K1 O1 2.786(4) . ?
K1 O2 2.664(4) . ?
K1 C13 3.423(4) 4_576 ?
K1 C14 3.312(4) 4_576 ?
K1 C15 3.335(4) 4_576 ?
K1 C16 3.439(4) 4_576 ?
K1 B1 3.431(6) . ?
K1 H1B 2.94(4) . ?
K1 B2 3.065(6) . ?
K1 H2A 2.85(5) . ?
K1 H2D 2.82(5) . ?
P1 C1 1.768(5) . ?
P1 C4 1.760(5) . ?
P2 C13 1.775(5) . ?
P2 C16 1.781(5) . ?
O1 C26 1.418(7) . ?
O1 C27 1.464(8) . ?
O1 C27A 1.422(16) . ?
O2 C29 1.390(8) . ?
O2 C32 1.422(7) . ?
C1 C2 1.409(6) . ?
C1 C5 1.528(6) . ?
C2 H2 1.0000 . ?
C2 C3 1.417(6) . ?
C3 H3 1.0000 . ?
C3 C4 1.382(6) . ?
C4 C9 1.545(7) . ?
C5 C6 1.532(7) . ?
C5 C7 1.527(7) . ?
C5 C8 1.513(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.535(7) . ?
C9 C11 1.536(7) . ?
C9 C12 1.528(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.392(6) . ?
C13 C17 1.538(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.428(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(6) . ?
C16 C21 1.534(6) . ?
C17 C18 1.524(7) . ?
C17 C19 1.539(6) . ?
C17 C20 1.523(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.530(6) . ?
C21 C23 1.527(7) . ?
C21 C24 1.513(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.466(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.482(9) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.474(17) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C30 1.444(11) . ?
C29 C30A 1.507(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.536(14) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.527(18) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.520(11) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32 1.476(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
B1 H1A 1.131(19) . ?
B1 H1B 1.146(19) . ?
B1 H1C 1.136(19) . ?
B1 H1D 1.124(19) . ?
B2 H2A 1.143(19) . ?
B2 H2B 1.131(19) . ?
B2 H2C 1.131(19) . ?
B2 H2D 1.147(19) . ?

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
P1 Ce1 P2 177.42(3) . . ?
P1 Ce1 H1A 91.1(11) . . ?
P1 Ce1 H1B 111.3(7) . . ?
P1 Ce1 H1C 68.3(7) . . ?
P1 Ce1 H2A 72.1(7) . . ?
P1 Ce1 H2B 90.6(11) . . ?
P1 Ce1 H2D 115.4(6) . . ?
P2 Ce1 H1A 90.1(11) . . ?
P2 Ce1 H1B 71.1(7) . . ?
P2 Ce1 H1C 114.0(7) . . ?
P2 Ce1 H2A 109.9(7) . . ?
P2 Ce1 H2B 89.9(11) . . ?
P2 Ce1 H2D 66.5(6) . . ?
C1 Ce1 P1 33.54(9) . . ?
C1 Ce1 P2 144.65(9) . . ?
C1 Ce1 C4 50.25(13) . . ?
C1 Ce1 C13 130.20(13) . . ?
C1 Ce1 C16 112.24(12) . . ?
C1 Ce1 H1A 80.8(10) . . ?
C1 Ce1 H1B 118.3(5) . . ?
C1 Ce1 H1C 81.6(10) . . ?
C1 Ce1 H2A 105.4(7) . . ?
C1 Ce1 H2B 118.3(10) . . ?
C1 Ce1 H2D 148.8(7) . . ?
C2 Ce1 P1 51.83(10) . . ?
C2 Ce1 P2 125.66(10) . . ?
C2 Ce1 C1 28.31(13) . . ?
C2 Ce1 C3 29.23(13) . . ?
C2 Ce1 C4 47.46(13) . . ?
C2 Ce1 C13 102.59(13) . . ?
C2 Ce1 C14 76.99(14) . . ?
C2 Ce1 C15 76.16(13) . . ?
C2 Ce1 C16 100.70(13) . . ?
C2 Ce1 H1A 101.8(8) . . ?
C2 Ce1 H1B 143.4(6) . . ?
C2 Ce1 H1C 109.9(9) . . ?
C2 Ce1 H2A 118.7(9) . . ?
C2 Ce1 H2B 109.5(8) . . ?
C2 Ce1 H2D 151.9(7) . . ?
C3 Ce1 P1 51.55(10) . . ?
C3 Ce1 P2 126.08(10) . . ?
C3 Ce1 C1 48.37(13) . . ?
C3 Ce1 C4 27.30(13) . . ?
C3 Ce1 C13 93.76(13) . . ?
C3 Ce1 C14 76.23(13) . . ?
C3 Ce1 C15 89.33(13) . . ?
C3 Ce1 C16 116.32(13) . . ?
C3 Ce1 H1A 128.8(9) . . ?
C3 Ce1 H1B 162.8(7) . . ?
C3 Ce1 H1C 119.9(7) . . ?
C3 Ce1 H2A 97.9(10) . . ?
C3 Ce1 H2B 80.3(7) . . ?
C3 Ce1 H2D 122.7(7) . . ?
C4 Ce1 P1 33.19(9) . . ?
C4 Ce1 P2 145.25(10) . . ?
C4 Ce1 C16 143.61(13) . . ?
C4 Ce1 H1A 124.0(11) . . ?
C4 Ce1 H1B 138.0(9) . . ?
C4 Ce1 H1C 97.7(5) . . ?
C4 Ce1 H2A 72.6(10) . . ?
C4 Ce1 H2B 68.3(10) . . ?
C4 Ce1 H2D 106.8(5) . . ?
C13 Ce1 P1 144.57(9) . . ?
C13 Ce1 P2 33.41(9) . . ?
C13 Ce1 C4 112.25(13) . . ?
C13 Ce1 C16 49.95(12) . . ?
C13 Ce1 H1A 120.7(10) . . ?
C13 Ce1 H1B 103.3(6) . . ?
C13 Ce1 H1C 145.8(8) . . ?
C13 Ce1 H2A 111.7(5) . . ?
C13 Ce1 H2B 74.4(10) . . ?
C13 Ce1 H2D 74.6(9) . . ?
C14 Ce1 P1 126.28(10) . . ?
C14 Ce1 P2 51.16(10) . . ?
C14 Ce1 C1 103.38(13) . . ?
C14 Ce1 C4 101.22(13) . . ?
C14 Ce1 C13 27.50(12) . . ?
C14 Ce1 C15 28.76(12) . . ?
C14 Ce1 C16 47.02(13) . . ?
C14 Ce1 H1A 117.1(8) . . ?
C14 Ce1 H1B 120.3(8) . . ?
C14 Ce1 H1C 158.9(5) . . ?
C14 Ce1 H2A 134.4(6) . . ?
C14 Ce1 H2B 92.3(8) . . ?
C14 Ce1 H2D 101.9(10) . . ?
C15 Ce1 P1 126.77(9) . . ?
C15 Ce1 P2 50.98(9) . . ?
C15 Ce1 C1 94.48(13) . . ?
C15 Ce1 C4 116.62(13) . . ?
C15 Ce1 C13 47.39(12) . . ?
C15 Ce1 C16 26.99(12) . . ?
C15 Ce1 H1A 88.8(7) . . ?
C15 Ce1 H1B 103.7(10) . . ?
C15 Ce1 H1C 131.6(7) . . ?
C15 Ce1 H2A 158.6(5) . . ?
C15 Ce1 H2B 120.1(9) . . ?
C15 Ce1 H2D 116.3(8) . . ?
C16 Ce1 P1 145.43(9) . . ?
C16 Ce1 P2 33.25(9) . . ?
C16 Ce1 H1A 72.8(9) . . ?
C16 Ce1 H1B 77.3(10) . . ?
C16 Ce1 H1C 112.0(5) . . ?
C16 Ce1 H2A 140.2(9) . . ?
C16 Ce1 H2B 121.2(11) . . ?
C16 Ce1 H2D 98.3(6) . . ?
B1 Ce1 P1 89.98(13) . . ?
B1 Ce1 P2 92.08(13) . . ?
B1 Ce1 C1 93.32(16) . . ?
B1 Ce1 C2 119.50(16) . . ?
B1 Ce1 C3 139.52(16) . . ?
B1 Ce1 C4 121.52(16) . . ?
B1 Ce1 C13 125.46(15) . . ?
B1 Ce1 C14 134.33(16) . . ?
B1 Ce1 C15 109.08(15) . . ?
B1 Ce1 C16 87.31(15) . . ?
B1 Ce1 H1A 24.7(5) . . ?
B1 Ce1 H1B 25.0(4) . . ?
B1 Ce1 H1C 24.8(4) . . ?
B1 Ce1 H2A 78.1(9) . . ?
B1 Ce1 H2B 116.6(5) . . ?
B1 Ce1 H2D 81.8(10) . . ?
H1A Ce1 H1B 42.2(10) . . ?
H1A Ce1 H1C 42.8(9) . . ?
H1A Ce1 H2A 101.9(10) . . ?
H1A Ce1 H2B 141.3(7) . . ?
H1A Ce1 H2D 103.6(11) . . ?
H1B Ce1 H1C 43.0(9) . . ?
H1B Ce1 H2A 74.1(15) . . ?
H1B Ce1 H2B 102.1(10) . . ?
H1B Ce1 H2D 61.5(11) . . ?
H1C Ce1 H2A 60.9(11) . . ?
H1C Ce1 H2B 103.4(11) . . ?
H1C Ce1 H2D 81.4(15) . . ?
B2 Ce1 P1 92.66(13) . . ?
B2 Ce1 P2 88.83(13) . . ?
B2 Ce1 C1 125.81(16) . . ?
B2 Ce1 C2 128.55(16) . . ?
B2 Ce1 C3 100.79(17) . . ?
B2 Ce1 C4 81.93(16) . . ?
B2 Ce1 C13 86.67(16) . . ?
B2 Ce1 C14 110.49(16) . . ?
B2 Ce1 C15 133.72(16) . . ?
B2 Ce1 C16 121.87(15) . . ?
B2 Ce1 B1 91.99(18) . . ?
B2 Ce1 H1A 116.6(5) . . ?
B2 Ce1 H1B 78.5(9) . . ?
B2 Ce1 H1C 81.3(10) . . ?
B2 Ce1 H2A 25.0(4) . . ?
B2 Ce1 H2B 24.7(5) . . ?
B2 Ce1 H2D 25.1(4) . . ?
H2A Ce1 H2B 42.7(10) . . ?
H2A Ce1 H2D 43.4(10) . . ?
H2B Ce1 H2D 42.4(10) . . ?
Ce1 K1 H1B 32.5(9) . . ?
Ce1 K1 H2A 31.5(9) . . ?
Ce1 K1 H2D 31.6(9) . . ?
P2 K1 Ce1 129.14(4) 4_576 . ?
P2 K1 H1B 106.8(7) 4_576 . ?
P2 K1 H2A 148.1(5) 4_576 . ?
P2 K1 H2D 110.2(7) 4_576 . ?
O1 K1 Ce1 130.97(9) . . ?
O1 K1 P2 92.70(10) . 4_576 ?
O1 K1 C13 97.92(12) . 4_576 ?
O1 K1 C14 120.70(13) . 4_576 ?
O1 K1 C15 135.62(12) . 4_576 ?
O1 K1 C16 119.51(12) . 4_576 ?
O1 K1 B1 145.64(14) . . ?
O1 K1 H1B 160.5(7) . . ?
O1 K1 B2 101.08(15) . . ?
O1 K1 H2A 99.4(9) . . ?
O1 K1 H2D 119.3(7) . . ?
O2 K1 Ce1 95.23(10) . . ?
O2 K1 P2 124.32(10) . 4_576 ?
O2 K1 O1 74.92(12) . . ?
O2 K1 C13 153.09(13) . 4_576 ?
O2 K1 C14 156.50(12) . 4_576 ?
O2 K1 C15 131.78(12) . 4_576 ?
O2 K1 C16 117.33(12) . 4_576 ?
O2 K1 B1 75.26(14) . . ?
O2 K1 H1B 94.0(5) . . ?
O2 K1 B2 109.04(15) . . ?
O2 K1 H2A 87.5(4) . . ?
O2 K1 H2D 123.3(8) . . ?
C13 K1 Ce1 108.32(8) 4_576 . ?
C13 K1 P2 28.95(8) 4_576 4_576 ?
C13 K1 C16 43.51(11) 4_576 4_576 ?
C13 K1 B1 116.34(13) 4_576 . ?
C13 K1 H1B 98.9(5) 4_576 . ?
C13 K1 H2A 119.4(4) 4_576 . ?
C13 K1 H2D 83.0(8) 4_576 . ?
C14 K1 Ce1 86.80(9) 4_576 . ?
C14 K1 P2 44.00(9) 4_576 4_576 ?
C14 K1 C13 23.78(11) 4_576 4_576 ?
C14 K1 C15 24.81(11) 4_576 4_576 ?
C14 K1 C16 40.92(11) 4_576 4_576 ?
C14 K1 B1 93.11(13) 4_576 . ?
C14 K1 H1B 75.3(5) 4_576 . ?
C14 K1 H2A 105.5(6) 4_576 . ?
C14 K1 H2D 66.9(6) 4_576 . ?
C15 K1 Ce1 86.65(8) 4_576 . ?
C15 K1 P2 43.88(8) 4_576 4_576 ?
C15 K1 C13 40.82(11) 4_576 4_576 ?
C15 K1 C16 23.68(10) 4_576 4_576 ?
C15 K1 B1 78.04(13) 4_576 . ?
C15 K1 H1B 63.6(7) 4_576 . ?
C15 K1 H2A 114.3(8) 4_576 . ?
C15 K1 H2D 78.7(4) 4_576 . ?
C16 K1 Ce1 107.81(8) 4_576 . ?
C16 K1 P2 29.01(8) 4_576 4_576 ?
C16 K1 H1B 79.8(8) 4_576 . ?
C16 K1 H2A 137.4(8) 4_576 . ?
C16 K1 H2D 102.3(4) 4_576 . ?
B1 K1 Ce1 37.19(10) . . ?
B1 K1 P2 118.28(11) . 4_576 ?
B1 K1 C16 89.40(13) . 4_576 ?
B1 K1 H1B 18.8(4) . . ?
B1 K1 H2A 62.6(9) . . ?
B1 K1 H2D 65.9(9) . . ?
H1B K1 H2A 63.4(13) . . ?
H1B K1 H2D 53.5(11) . . ?
B2 K1 Ce1 36.19(12) . . ?
B2 K1 P2 126.64(12) . 4_576 ?
B2 K1 C13 97.75(14) . 4_576 ?
B2 K1 C14 86.25(14) . 4_576 ?
B2 K1 C15 100.48(14) . 4_576 ?
B2 K1 C16 123.94(14) . 4_576 ?
B2 K1 B1 73.20(16) . . ?
B2 K1 H1B 66.8(9) . . ?
B2 K1 H2A 21.9(4) . . ?
B2 K1 H2D 22.0(4) . . ?
H2A K1 H2D 38.6(8) . . ?
C1 P1 Ce1 66.76(15) . . ?
C4 P1 Ce1 68.55(16) . . ?
C4 P1 C1 91.2(2) . . ?
Ce1 P2 K1 117.77(4) . 4_575 ?
C13 P2 Ce1 67.34(14) . . ?
C13 P2 K1 68.94(14) . 4_575 ?
C13 P2 C16 91.3(2) . . ?
C16 P2 Ce1 69.60(14) . . ?
C16 P2 K1 69.44(15) . 4_575 ?
C26 O1 K1 142.1(4) . . ?
C26 O1 C27 112.9(5) . . ?
C26 O1 C27A 83.0(11) . . ?
C27 O1 K1 103.0(4) . . ?
C27A O1 K1 134.3(11) . . ?
C29 O2 K1 108.5(4) . . ?
C29 O2 C32 108.2(5) . . ?
C32 O2 K1 137.4(3) . . ?
P1 C1 Ce1 79.70(17) . . ?
C2 C1 Ce1 70.0(2) . . ?
C2 C1 P1 110.3(3) . . ?
C2 C1 C5 125.4(4) . . ?
C5 C1 Ce1 124.0(3) . . ?
C5 C1 P1 123.7(3) . . ?
Ce1 C2 H2 122.4 . . ?
C1 C2 Ce1 81.7(3) . . ?
C1 C2 H2 122.4 . . ?
C1 C2 C3 113.4(4) . . ?
C3 C2 Ce1 76.5(3) . . ?
C3 C2 H2 122.4 . . ?
Ce1 C3 H3 122.6 . . ?
C2 C3 Ce1 74.3(3) . . ?
C2 C3 H3 122.6 . . ?
C4 C3 Ce1 83.3(3) . . ?
C4 C3 C2 113.1(4) . . ?
C4 C3 H3 122.6 . . ?
P1 C4 Ce1 78.26(17) . . ?
C3 C4 Ce1 69.4(3) . . ?
C3 C4 P1 111.9(4) . . ?
C3 C4 C9 125.8(4) . . ?
C9 C4 Ce1 130.3(3) . . ?
C9 C4 P1 121.1(4) . . ?
C1 C5 C6 108.0(4) . . ?
C7 C5 C1 110.4(4) . . ?
C7 C5 C6 109.3(4) . . ?
C8 C5 C1 112.3(4) . . ?
C8 C5 C6 108.7(4) . . ?
C8 C5 C7 108.1(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C4 111.5(4) . . ?
C10 C9 C11 108.5(4) . . ?
C11 C9 C4 106.5(4) . . ?
C12 C9 C4 113.8(4) . . ?
C12 C9 C10 108.6(5) . . ?
C12 C9 C11 107.7(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Ce1 C13 K1 131.10(15) . 4_575 ?
P2 C13 Ce1 79.26(16) . . ?
P2 C13 K1 82.11(15) . 4_575 ?
C14 C13 Ce1 71.7(2) . . ?
C14 C13 K1 73.6(2) . 4_575 ?
C14 C13 P2 110.9(3) . . ?
C14 C13 C17 125.1(4) . . ?
C17 C13 Ce1 123.5(3) . . ?
C17 C13 K1 104.5(3) . 4_575 ?
C17 C13 P2 123.3(3) . . ?
Ce1 C14 K1 141.30(17) . 4_575 ?
Ce1 C14 H14 110.9 . . ?
K1 C14 H14 107.4 4_575 . ?
C13 C14 Ce1 80.8(3) . . ?
C13 C14 K1 82.6(3) . 4_575 ?
C13 C14 H14 123.3 . . ?
C13 C14 C15 113.5(4) . . ?
C15 C14 Ce1 76.6(2) . . ?
C15 C14 K1 78.5(2) . 4_575 ?
C15 C14 H14 123.3 . . ?
Ce1 C15 K1 138.85(16) . 4_575 ?
Ce1 C15 H15 110.9 . . ?
K1 C15 H15 109.4 4_575 . ?
C14 C15 Ce1 74.6(2) . . ?
C14 C15 K1 76.7(2) . 4_575 ?
C14 C15 H15 123.1 . . ?
C16 C15 Ce1 82.8(3) . . ?
C16 C15 K1 82.4(2) . 4_575 ?
C16 C15 C14 113.7(4) . . ?
C16 C15 H15 123.1 . . ?
Ce1 C16 K1 127.87(15) . 4_575 ?
P2 C16 Ce1 77.16(15) . . ?
P2 C16 K1 81.55(15) . 4_575 ?
C15 C16 Ce1 70.2(2) . . ?
C15 C16 K1 74.0(2) . 4_575 ?
C15 C16 P2 110.5(3) . . ?
C15 C16 C21 125.8(4) . . ?
C21 C16 Ce1 128.2(3) . . ?
C21 C16 K1 103.3(3) . 4_575 ?
C21 C16 P2 122.8(3) . . ?
C13 C17 C19 107.5(4) . . ?
C18 C17 C13 111.5(4) . . ?
C18 C17 C19 107.4(4) . . ?
C20 C17 C13 112.0(4) . . ?
C20 C17 C18 110.3(4) . . ?
C20 C17 C19 108.1(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
K1 C19 H19A 55.8 4_575 . ?
K1 C19 H19B 145.1 4_575 . ?
K1 C19 H19C 58.5 4_575 . ?
C17 C19 K1 105.4(3) . 4_575 ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C16 107.8(4) . . ?
C23 C21 C16 110.7(4) . . ?
C23 C21 C22 107.7(4) . . ?
C24 C21 C16 113.3(4) . . ?
C24 C21 C22 107.3(4) . . ?
C24 C21 C23 109.8(4) . . ?
K1 C22 H22A 61.3 4_575 . ?
K1 C22 H22B 144.9 4_575 . ?
K1 C22 H22C 53.0 4_575 . ?
C21 C22 K1 105.3(3) . 4_575 ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
O1 C26 C25 110.0(5) . . ?
O1 C26 H26A 109.7 . . ?
O1 C26 H26B 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
O1 C27 H27A 109.0 . . ?
O1 C27 H27B 109.0 . . ?
O1 C27 C28 112.9(6) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
O1 C27A H27C 112.7 . . ?
O1 C27A H27D 112.7 . . ?
O1 C27A C28A 95.0(19) . . ?
H27C C27A H27D 110.2 . . ?
C28A C27A H27C 112.7 . . ?
C28A C27A H27D 112.7 . . ?
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 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
O2 C29 H29A 108.5 . . ?
O2 C29 H29B 108.5 . . ?
O2 C29 H29C 111.6 . . ?
O2 C29 H29D 111.6 . . ?
O2 C29 C30 114.9(8) . . ?
O2 C29 C30A 101.1(13) . . ?
H29A C29 H29B 107.5 . . ?
H29C C29 H29D 109.4 . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C30A C29 H29C 111.6 . . ?
C30A C29 H29D 111.6 . . ?
C29 C30 H30A 112.2 . . ?
C29 C30 H30B 112.2 . . ?
C29 C30 C31 97.6(11) . . ?
H30A C30 H30B 109.8 . . ?
C31 C30 H30A 112.2 . . ?
C31 C30 H30B 112.2 . . ?
C29 C30A H30C 109.6 . . ?
C29 C30A H30D 109.6 . . ?
C29 C30A C31A 110.2(19) . . ?
H30C C30A H30D 108.1 . . ?
C31A C30A H30C 109.6 . . ?
C31A C30A H30D 109.6 . . ?
C30 C31 H31A 110.4 . . ?
C30 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
C32 C31 C30 106.7(11) . . ?
C32 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
C30A C31A H31C 112.7 . . ?
C30A C31A H31D 112.7 . . ?
H31C C31A H31D 110.2 . . ?
C32 C31A C30A 95.4(16) . . ?
C32 C31A H31C 112.7 . . ?
C32 C31A H31D 112.7 . . ?
O2 C32 C31 100.9(8) . . ?
O2 C32 C31A 114.7(11) . . ?
O2 C32 H32A 111.6 . . ?
O2 C32 H32B 111.6 . . ?
O2 C32 H32C 108.6 . . ?
O2 C32 H32D 108.6 . . ?
C31 C32 H32A 111.6 . . ?
C31 C32 H32B 111.6 . . ?
C31A C32 H32C 108.6 . . ?
C31A C32 H32D 108.6 . . ?
H32A C32 H32B 109.4 . . ?
H32C C32 H32D 107.6 . . ?
Ce1 B1 K1 92.76(17) . . ?
Ce1 B1 H1A 64(2) . . ?
Ce1 B1 H1B 69(2) . . ?
Ce1 B1 H1C 67(2) . . ?
Ce1 B1 H1D 179(2) . . ?
K1 B1 H1A 155(2) . . ?
K1 B1 H1B 56(2) . . ?
K1 B1 H1C 72(2) . . ?
K1 B1 H1D 87(2) . . ?
H1A B1 H1B 104(3) . . ?
H1A B1 H1C 105(3) . . ?
H1A B1 H1D 116(3) . . ?
H1B B1 H1C 108(3) . . ?
H1B B1 H1D 110(3) . . ?
H1C B1 H1D 114(3) . . ?
Ce1 B2 K1 101.61(19) . . ?
Ce1 B2 H2A 69(2) . . ?
Ce1 B2 H2B 60(2) . . ?
Ce1 B2 H2C 172(2) . . ?
Ce1 B2 H2D 70(2) . . ?
K1 B2 H2A 69(2) . . ?
K1 B2 H2B 162(2) . . ?
K1 B2 H2C 85(2) . . ?
K1 B2 H2D 67(2) . . ?
H2A B2 H2B 103(3) . . ?
H2A B2 H2C 110(3) . . ?
H2A B2 H2D 110(3) . . ?
H2B B2 H2C 113(3) . . ?
H2B B2 H2D 103(3) . . ?
H2C B2 H2D 117(3) . . ?

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 P1 C1 C2 64.0(3) . . . . ?
Ce1 P1 C1 C5 -124.2(4) . . . . ?
Ce1 P1 C4 C3 -61.9(3) . . . . ?
Ce1 P1 C4 C9 130.3(4) . . . . ?
Ce1 P2 C13 K1 134.57(11) . . . 4_575 ?
Ce1 P2 C13 C14 65.5(3) . . . . ?
Ce1 P2 C13 C17 -123.2(4) . . . . ?
Ce1 P2 C16 K1 -132.10(10) . . . 4_575 ?
Ce1 P2 C16 C15 -62.8(3) . . . . ?
Ce1 P2 C16 C21 127.5(4) . . . . ?
Ce1 C1 C2 C3 71.3(3) . . . . ?
Ce1 C1 C5 C6 155.0(3) . . . . ?
Ce1 C1 C5 C7 -85.6(5) . . . . ?
Ce1 C1 C5 C8 35.1(6) . . . . ?
Ce1 C2 C3 C4 75.4(4) . . . . ?
Ce1 C3 C4 P1 67.3(3) . . . . ?
Ce1 C3 C4 C9 -125.5(5) . . . . ?
Ce1 C4 C9 C10 67.1(5) . . . . ?
Ce1 C4 C9 C11 -174.7(4) . . . . ?
Ce1 C4 C9 C12 -56.1(6) . . . . ?
Ce1 C13 C14 K1 144.93(12) . . . 4_575 ?
Ce1 C13 C14 C15 71.0(3) . . . . ?
Ce1 C13 C17 C18 -70.5(5) . . . . ?
Ce1 C13 C17 C19 172.1(3) . . . . ?
Ce1 C13 C17 C20 53.5(5) . . . . ?
Ce1 C14 C15 K1 150.14(12) . . . 4_575 ?
Ce1 C14 C15 C16 74.8(3) . . . . ?
Ce1 C15 C16 K1 141.50(12) . . . 4_575 ?
Ce1 C15 C16 P2 67.2(2) . . . . ?
Ce1 C15 C16 C21 -123.5(4) . . . . ?
Ce1 C16 C21 C22 178.3(3) . . . . ?
Ce1 C16 C21 C23 60.7(5) . . . . ?
Ce1 C16 C21 C24 -63.2(5) . . . . ?
K1 P2 C13 Ce1 -134.57(11) 4_575 . . . ?
K1 P2 C13 C14 -69.1(3) 4_575 . . . ?
K1 P2 C13 C17 102.2(4) 4_575 . . . ?
K1 P2 C16 Ce1 132.10(10) 4_575 . . . ?
K1 P2 C16 C15 69.3(3) 4_575 . . . ?
K1 P2 C16 C21 -100.4(4) 4_575 . . . ?
K1 O1 C26 C25 -13.0(10) . . . . ?
K1 O1 C27 C28 109.6(7) . . . . ?
K1 O1 C27A C28A -12(4) . . . . ?
K1 O2 C29 C30 -149.5(11) . . . . ?
K1 O2 C29 C30A -132.2(13) . . . . ?
K1 O2 C32 C31 122.3(8) . . . . ?
K1 O2 C32 C31A 137.4(19) . . . . ?
K1 C13 C14 Ce1 -144.93(12) 4_575 . . . ?
K1 C13 C14 C15 -74.0(3) 4_575 . . . ?
K1 C13 C17 C18 119.1(3) 4_575 . . . ?
K1 C13 C17 C19 1.8(4) 4_575 . . . ?
K1 C13 C17 C20 -116.8(4) 4_575 . . . ?
K1 C14 C15 Ce1 -150.14(12) 4_575 . . . ?
K1 C14 C15 C16 -75.3(3) 4_575 . . . ?
K1 C15 C16 Ce1 -141.50(12) 4_575 . . . ?
K1 C15 C16 P2 -74.3(2) 4_575 . . . ?
K1 C15 C16 C21 95.1(4) 4_575 . . . ?
K1 C16 C21 C22 -10.0(4) 4_575 . . . ?
K1 C16 C21 C23 -127.6(3) 4_575 . . . ?
K1 C16 C21 C24 108.5(4) 4_575 . . . ?
P1 C1 C2 Ce1 -70.3(3) . . . . ?
P1 C1 C2 C3 1.0(5) . . . . ?
P1 C1 C5 C6 -104.0(5) . . . . ?
P1 C1 C5 C7 15.4(6) . . . . ?
P1 C1 C5 C8 136.1(4) . . . . ?
P1 C4 C9 C10 -34.4(6) . . . . ?
P1 C4 C9 C11 83.8(5) . . . . ?
P1 C4 C9 C12 -157.7(4) . . . . ?
P2 C13 C14 Ce1 -70.3(2) . . . . ?
P2 C13 C14 K1 74.6(2) . . . 4_575 ?
P2 C13 C14 C15 0.6(5) . . . . ?
P2 C13 C17 C18 29.1(5) . . . . ?
P2 C13 C17 C19 -88.2(5) . . . . ?
P2 C13 C17 C20 153.2(4) . . . . ?
P2 C16 C21 C22 78.4(5) . . . . ?
P2 C16 C21 C23 -39.2(5) . . . . ?
P2 C16 C21 C24 -163.0(4) . . . . ?
O2 C29 C30 C31 13.2(19) . . . . ?
O2 C29 C30A C31A -34(3) . . . . ?
C1 P1 C4 Ce1 64.41(17) . . . . ?
C1 P1 C4 C3 2.5(4) . . . . ?
C1 P1 C4 C9 -165.3(4) . . . . ?
C1 C2 C3 Ce1 -74.6(3) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
C2 C1 C5 C6 66.5(6) . . . . ?
C2 C1 C5 C7 -174.1(5) . . . . ?
C2 C1 C5 C8 -53.4(6) . . . . ?
C2 C3 C4 Ce1 -69.7(3) . . . . ?
C2 C3 C4 P1 -2.4(5) . . . . ?
C2 C3 C4 C9 164.8(4) . . . . ?
C3 C4 C9 C10 159.5(5) . . . . ?
C3 C4 C9 C11 -82.3(6) . . . . ?
C3 C4 C9 C12 36.3(7) . . . . ?
C4 P1 C1 Ce1 -66.00(17) . . . . ?
C4 P1 C1 C2 -2.0(4) . . . . ?
C4 P1 C1 C5 169.8(4) . . . . ?
C5 C1 C2 Ce1 118.2(4) . . . . ?
C5 C1 C2 C3 -170.6(4) . . . . ?
C13 P2 C16 Ce1 65.20(15) . . . . ?
C13 P2 C16 K1 -66.90(15) . . . 4_575 ?
C13 P2 C16 C15 2.4(3) . . . . ?
C13 P2 C16 C21 -167.3(4) . . . . ?
C13 C14 C15 Ce1 -73.6(3) . . . . ?
C13 C14 C15 K1 76.6(3) . . . 4_575 ?
C13 C14 C15 C16 1.2(5) . . . . ?
C13 C17 C19 K1 -1.8(4) . . . 4_575 ?
C14 C13 C17 C18 -160.9(4) . . . . ?
C14 C13 C17 C19 81.8(5) . . . . ?
C14 C13 C17 C20 -36.8(6) . . . . ?
C14 C15 C16 Ce1 -69.7(3) . . . . ?
C14 C15 C16 K1 71.8(3) . . . 4_575 ?
C14 C15 C16 P2 -2.5(5) . . . . ?
C14 C15 C16 C21 166.8(4) . . . . ?
C15 C16 C21 C22 -89.7(5) . . . . ?
C15 C16 C21 C23 152.7(4) . . . . ?
C15 C16 C21 C24 28.9(6) . . . . ?
C16 P2 C13 Ce1 -67.22(15) . . . . ?
C16 P2 C13 K1 67.35(15) . . . 4_575 ?
C16 P2 C13 C14 -1.7(3) . . . . ?
C16 P2 C13 C17 169.5(4) . . . . ?
C16 C21 C22 K1 10.2(4) . . . 4_575 ?
C17 C13 C14 Ce1 118.6(4) . . . . ?
C17 C13 C14 K1 -96.4(4) . . . 4_575 ?
C17 C13 C14 C15 -170.4(4) . . . . ?
C18 C17 C19 K1 -121.8(3) . . . 4_575 ?
C20 C17 C19 K1 119.2(3) . . . 4_575 ?
C23 C21 C22 K1 129.8(3) . . . 4_575 ?
C24 C21 C22 K1 -112.1(3) . . . 4_575 ?
C26 O1 C27 C28 -82.5(9) . . . . ?
C26 O1 C27A C28A 176(3) . . . . ?
C27 O1 C26 C25 -173.5(6) . . . . ?
C27A O1 C26 C25 158.2(17) . . . . ?
C29 O2 C32 C31 -26.1(9) . . . . ?
C29 O2 C32 C31A -11(2) . . . . ?
C29 C30 C31 C32 -29(2) . . . . ?
C29 C30A C31A C32 26(4) . . . . ?
C30 C31 C32 O2 34.8(17) . . . . ?
C30A C31A C32 O2 -9(3) . . . . ?
C32 O2 C29 C30 8.5(13) . . . . ?
C32 O2 C29 C30A 25.9(15) . . . . ?

_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_frame_time 4.00
_manchester_internal_coll_frame_width 0.9
_manchester_internal_coll_type   custom
_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 1.246
_oxdiff_exptl_absorpt_empirical_full_min 0.851
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
