# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_dal1761
_database_code_depnum_ccdc_archive 'CCDC 1835387'
_audit_update_record             
;
2018-04-07 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT307_dal1761             
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual)        Er1 Check
RESPONSE: The A Level alert attributed to ?metal atom found in structure?, is due to the assessment of the metal as a free flowing ion due to not recognizing the ability of metal-hydrogen bonding. The boron atoms, however are well within the range for Er borohydride bonding. 
;
# Added during the CSD deposition process: Saturday 07 April 2018 04:58 AM
# end Validation Reply Form

_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H144 B12 Er2 P6'
_chemical_formula_sum            'C48 H144 B12 Er2 P6'
_chemical_formula_weight         1371.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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                   14.7928(15)
_cell_length_b                   12.1704(12)
_cell_length_c                   24.504(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.557(5)
_cell_angle_gamma                90
_cell_volume                     4409.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16051
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.00
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.700
_exptl_absorpt_coefficient_mu    2.022
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_correction_T_min  0.7050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1561
_diffrn_reflns_av_unetI/netI     0.1283
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31095
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.589
_diffrn_ambient_temperature      190.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4706
_reflns_number_total             8646
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (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         2.289
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         8646
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0770
_refine_ls_restrained_S_all      1.060
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.2011
_refine_special_details          The
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C21) = Uanis(C22) = Uanis(C23) = Uanis(C24)
Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C34)
Uanis(C62) = Uanis(C63) = Uanis(C64)
3.a Me refined with riding coordinates:
 C14(H14A,H14B,H14C)
3.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), B1(H1A,H1B,H1C), B2(H2A,H2B,
 H2C), B3(H3A,H3B,H3C), B4(H4A,H4B,H4C), B5(H5A,H5B,H5C), B6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.64029(3) 0.36196(3) 0.58302(2) 0.03911(19) Uani 1 1 d . . . . .
P1 P 0.86438(18) 0.2683(2) 0.53764(12) 0.0501(7) Uani 1 1 d . . . . .
P2 P 0.59313(18) 0.2817(2) 0.71908(10) 0.0430(6) Uani 1 1 d . . . . .
P3 P 0.56001(19) 0.7104(2) 0.55184(11) 0.0476(7) Uani 1 1 d . . . . .
C11 C 0.9627(8) 0.2593(10) 0.5880(5) 0.070(3) Uani 1 1 d . . . . .
C12 C 0.9203(9) 0.2555(14) 0.6435(5) 0.110(6) Uani 1 1 d . . . . .
H12A H 0.888051 0.324444 0.649905 0.165 Uiso 1 1 calc GR . . . .
H12B H 0.967696 0.245640 0.671787 0.165 Uiso 1 1 calc GR . . . .
H12C H 0.877692 0.193948 0.644696 0.165 Uiso 1 1 calc GR . . . .
C13 C 1.0160(9) 0.1504(11) 0.5805(6) 0.091(5) Uani 1 1 d . . . . .
H13A H 1.047836 0.152865 0.545967 0.137 Uiso 1 1 calc GR . . . .
H13B H 0.973697 0.088354 0.579921 0.137 Uiso 1 1 calc GR . . . .
H13C H 1.059873 0.141311 0.610814 0.137 Uiso 1 1 calc GR . . . .
C14 C 1.0246(11) 0.3585(13) 0.5849(9) 0.137(8) Uani 1 1 d . . . . .
H14A H 1.052024 0.360865 0.548945 0.205 Uiso 1 1 calc R . . . .
H14B H 0.989493 0.425692 0.590400 0.205 Uiso 1 1 calc R . . . .
H14C H 1.072314 0.353020 0.613310 0.205 Uiso 1 1 calc R . . . .
C21 C 0.9018(11) 0.2476(12) 0.4668(6) 0.098(2) Uani 1 1 d . . . . .
C22 C 0.9252(11) 0.1281(11) 0.4555(6) 0.098(2) Uani 1 1 d . . . . .
H22A H 0.984364 0.110797 0.472301 0.147 Uiso 1 1 calc GR . . . .
H22B H 0.927144 0.116297 0.415996 0.147 Uiso 1 1 calc GR . . . .
H22C H 0.879101 0.080262 0.470925 0.147 Uiso 1 1 calc GR . . . .
C23 C 0.9793(10) 0.3176(12) 0.4502(6) 0.098(2) Uani 1 1 d . . . . .
H23A H 0.965542 0.394938 0.457463 0.147 Uiso 1 1 calc GR . . . .
H23B H 0.989237 0.307725 0.411113 0.147 Uiso 1 1 calc GR . . . .
H23C H 1.033940 0.296172 0.471046 0.147 Uiso 1 1 calc GR . . . .
C24 C 0.8207(10) 0.2775(13) 0.4289(6) 0.098(2) Uani 1 1 d . . . . .
H24A H 0.772918 0.222385 0.432725 0.147 Uiso 1 1 calc GR . . . .
H24B H 0.840027 0.279091 0.391025 0.147 Uiso 1 1 calc GR . . . .
H24C H 0.797462 0.349906 0.438993 0.147 Uiso 1 1 calc GR . . . .
C31 C 0.6252(13) 0.1452(10) 0.7480(7) 0.104(3) Uani 1 1 d . . . . .
C32 C 0.6695(11) 0.0774(10) 0.7029(6) 0.104(3) Uani 1 1 d . . . . .
H32A H 0.626118 0.067285 0.672360 0.156 Uiso 1 1 calc GR . . . .
H32B H 0.687550 0.005469 0.717507 0.156 Uiso 1 1 calc GR . . . .
H32C H 0.722934 0.116226 0.690100 0.156 Uiso 1 1 calc GR . . . .
C33 C 0.7015(12) 0.1541(10) 0.7909(6) 0.104(3) Uani 1 1 d . . . . .
H33A H 0.739847 0.217216 0.782550 0.156 Uiso 1 1 calc GR . . . .
H33B H 0.737824 0.086785 0.790712 0.156 Uiso 1 1 calc GR . . . .
H33C H 0.675804 0.163997 0.827029 0.156 Uiso 1 1 calc GR . . . .
C34 C 0.5377(11) 0.0774(11) 0.7631(6) 0.104(3) Uani 1 1 d . . . . .
H34A H 0.484894 0.126056 0.761898 0.156 Uiso 1 1 calc GR . . . .
H34B H 0.545657 0.046623 0.799830 0.156 Uiso 1 1 calc GR . . . .
H34C H 0.528480 0.017594 0.736699 0.156 Uiso 1 1 calc GR . . . .
C41 C 0.5353(7) 0.3747(8) 0.7697(4) 0.049(3) Uani 1 1 d . . . . .
C42 C 0.4453(9) 0.3253(12) 0.7850(6) 0.090(4) Uani 1 1 d . . . . .
H42A H 0.405745 0.319861 0.752363 0.134 Uiso 1 1 calc GR . . . .
H42B H 0.416738 0.372153 0.812098 0.134 Uiso 1 1 calc GR . . . .
H42C H 0.455236 0.251793 0.800402 0.134 Uiso 1 1 calc GR . . . .
C43 C 0.5177(11) 0.4840(10) 0.7405(5) 0.103(5) Uani 1 1 d . . . . .
H43A H 0.574149 0.510938 0.725269 0.155 Uiso 1 1 calc GR . . . .
H43B H 0.495090 0.537850 0.766522 0.155 Uiso 1 1 calc GR . . . .
H43C H 0.472628 0.473215 0.710918 0.155 Uiso 1 1 calc GR . . . .
C44 C 0.5955(9) 0.3944(11) 0.8206(5) 0.081(4) Uani 1 1 d . . . . .
H44A H 0.611655 0.323639 0.837355 0.122 Uiso 1 1 calc GR . . . .
H44B H 0.562772 0.439119 0.846821 0.122 Uiso 1 1 calc GR . . . .
H44C H 0.650642 0.432861 0.810265 0.122 Uiso 1 1 calc GR . . . .
C51 C 0.6566(8) 0.7873(9) 0.5215(5) 0.069(4) Uani 1 1 d . . . . .
C52 C 0.6249(11) 0.8901(12) 0.4904(7) 0.116(6) Uani 1 1 d . . . . .
H52A H 0.582354 0.868843 0.460890 0.174 Uiso 1 1 calc GR . . . .
H52B H 0.677219 0.926982 0.474861 0.174 Uiso 1 1 calc GR . . . .
H52C H 0.594944 0.940185 0.515429 0.174 Uiso 1 1 calc GR . . . .
C53 C 0.7310(11) 0.8125(14) 0.5610(7) 0.123(6) Uani 1 1 d . . . . .
H53A H 0.712152 0.871401 0.585488 0.184 Uiso 1 1 calc GR . . . .
H53B H 0.784367 0.836127 0.541294 0.184 Uiso 1 1 calc GR . . . .
H53C H 0.745809 0.746635 0.582473 0.184 Uiso 1 1 calc GR . . . .
C54 C 0.6936(9) 0.7085(13) 0.4769(6) 0.099(5) Uani 1 1 d . . . . .
H54A H 0.721793 0.644350 0.494478 0.149 Uiso 1 1 calc GR . . . .
H54B H 0.738649 0.747452 0.455517 0.149 Uiso 1 1 calc GR . . . .
H54C H 0.643649 0.684519 0.452657 0.149 Uiso 1 1 calc GR . . . .
C61 C 0.5101(10) 0.7831(10) 0.6126(5) 0.081(4) Uani 1 1 d . . . . .
C62 C 0.5747(12) 0.7795(13) 0.6608(6) 0.118(3) Uani 1 1 d . . . . .
H62A H 0.592602 0.703253 0.668049 0.177 Uiso 1 1 calc GR . . . .
H62B H 0.545241 0.809642 0.692891 0.177 Uiso 1 1 calc GR . . . .
H62C H 0.628424 0.823291 0.653031 0.177 Uiso 1 1 calc GR . . . .
C63 C 0.4790(12) 0.8984(13) 0.5966(6) 0.118(3) Uani 1 1 d . . . . .
H63A H 0.531823 0.944448 0.589800 0.177 Uiso 1 1 calc GR . . . .
H63B H 0.444543 0.930302 0.626338 0.177 Uiso 1 1 calc GR . . . .
H63C H 0.440524 0.894611 0.563462 0.177 Uiso 1 1 calc GR . . . .
C64 C 0.4278(12) 0.7161(14) 0.6288(6) 0.118(3) Uani 1 1 d . . . . .
H64A H 0.413137 0.732902 0.666615 0.177 Uiso 1 1 calc GR . . . .
H64B H 0.441278 0.637627 0.625391 0.177 Uiso 1 1 calc GR . . . .
H64C H 0.376135 0.734868 0.604642 0.177 Uiso 1 1 calc GR . . . .
B1 B 0.8083(8) 0.4063(11) 0.5446(6) 0.058(3) Uani 1 1 d . . . . .
H1A H 0.856406 0.476333 0.526751 0.070 Uiso 1 1 calc GR . . . .
H1B H 0.795345 0.424445 0.591882 0.070 Uiso 1 1 calc GR . . . .
H1C H 0.737428 0.406208 0.519575 0.070 Uiso 1 1 calc GR . . . .
B2 B 0.7706(9) 0.1625(9) 0.5541(6) 0.054(3) Uani 1 1 d . . . . .
H2A H 0.724458 0.145951 0.513935 0.065 Uiso 1 1 calc GR . . . .
H2B H 0.724475 0.198224 0.589575 0.065 Uiso 1 1 calc GR . . . .
H2C H 0.804847 0.077944 0.569116 0.065 Uiso 1 1 calc GR . . . .
B3 B 0.6987(7) 0.3553(9) 0.6906(5) 0.046(3) Uani 1 1 d . . . . .
H3A H 0.751407 0.374932 0.727411 0.056 Uiso 1 1 calc GR . . . .
H3B H 0.675891 0.439476 0.668804 0.056 Uiso 1 1 calc GR . . . .
H3C H 0.734008 0.296715 0.658017 0.056 Uiso 1 1 calc GR . . . .
B4 B 0.5200(9) 0.2624(10) 0.6523(5) 0.054(3) Uani 1 1 d . . . . .
H4A H 0.563428 0.215226 0.618994 0.065 Uiso 1 1 calc GR . . . .
H4B H 0.497574 0.350726 0.634856 0.065 Uiso 1 1 calc GR . . . .
H4C H 0.453907 0.209537 0.662135 0.065 Uiso 1 1 calc GR . . . .
B5 B 0.6066(8) 0.5697(10) 0.5772(5) 0.051(3) Uani 1 1 d . . . . .
H5A H 0.633358 0.518206 0.539147 0.061 Uiso 1 1 calc GR . . . .
H5B H 0.547462 0.519409 0.598634 0.061 Uiso 1 1 calc GR . . . .
H5C H 0.667745 0.584541 0.609564 0.061 Uiso 1 1 calc GR . . . .
B6 B 0.4693(8) 0.6913(12) 0.4962(5) 0.056(3) Uani 1 1 d . . . . .
H6A H 0.408860 0.636567 0.513425 0.067 Uiso 1 1 calc GR . . . .
H6B H 0.501228 0.645774 0.457777 0.067 Uiso 1 1 calc GR . . . .
H6C H 0.440403 0.779332 0.482235 0.067 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 B1 2.735(12) . ?
Er1 B3 2.753(12) . ?
Er1 B4 2.772(13) . ?
Er1 B5 2.580(12) . ?
Er1 B6 2.577(12) 3_666 ?
P1 C11 1.885(12) . ?
P1 C21 1.852(14) . ?
P1 B1 1.884(13) . ?
P1 B2 1.943(12) . ?
P2 C31 1.863(13) . ?
P2 C41 1.900(10) . ?
P2 B3 1.946(11) . ?
P2 B4 1.950(12) . ?
P3 C51 1.878(12) . ?
P3 C61 1.898(12) . ?
P3 B5 1.942(12) . ?
P3 B6 1.902(12) . ?
C11 C12 1.513(17) . ?
C11 C13 1.556(16) . ?
C11 C14 1.519(18) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 C22 1.522(17) . ?
C21 C23 1.494(19) . ?
C21 C24 1.541(19) . ?
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 . ?
C31 C32 1.54(2) . ?
C31 C33 1.52(2) . ?
C31 C34 1.59(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C42 1.517(16) . ?
C41 C43 1.530(15) . ?
C41 C44 1.532(15) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C52 1.532(17) . ?
C51 C53 1.478(17) . ?
C51 C54 1.564(18) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 C62 1.501(18) . ?
C61 C63 1.524(19) . ?
C61 C64 1.53(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
B1 H1A 1.2000 . ?
B1 H1B 1.2000 . ?
B1 H1C 1.2000 . ?
B2 H2A 1.2000 . ?
B2 H2B 1.2000 . ?
B2 H2C 1.2000 . ?
B3 H3A 1.2000 . ?
B3 H3B 1.2000 . ?
B3 H3C 1.2000 . ?
B4 H4A 1.2000 . ?
B4 H4B 1.2000 . ?
B4 H4C 1.2000 . ?
B5 H5A 1.2000 . ?
B5 H5B 1.2000 . ?
B5 H5C 1.2000 . ?
B6 Er1 2.577(12) 3_666 ?
B6 H6A 1.2000 . ?
B6 H6B 1.2000 . ?
B6 H6C 1.2000 . ?

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
B1 Er1 B3 94.1(4) . . ?
B1 Er1 B4 154.4(4) . . ?
B3 Er1 B4 65.8(3) . . ?
B5 Er1 B1 87.9(4) . . ?
B5 Er1 B3 97.9(4) . . ?
B5 Er1 B4 109.6(4) . . ?
B6 Er1 B1 110.4(4) 3_666 . ?
B6 Er1 B3 152.7(4) 3_666 . ?
B6 Er1 B4 87.2(4) 3_666 . ?
B6 Er1 B5 95.1(4) 3_666 . ?
C11 P1 B2 111.6(6) . . ?
C21 P1 C11 111.1(7) . . ?
C21 P1 B1 110.4(6) . . ?
C21 P1 B2 109.8(7) . . ?
B1 P1 C11 109.0(6) . . ?
B1 P1 B2 104.7(5) . . ?
C31 P2 C41 113.4(6) . . ?
C31 P2 B3 110.4(7) . . ?
C31 P2 B4 110.0(7) . . ?
C41 P2 B3 109.9(5) . . ?
C41 P2 B4 111.7(5) . . ?
B3 P2 B4 100.8(5) . . ?
C51 P3 C61 113.2(7) . . ?
C51 P3 B5 107.4(5) . . ?
C51 P3 B6 107.9(5) . . ?
C61 P3 B5 107.6(5) . . ?
C61 P3 B6 109.7(6) . . ?
B6 P3 B5 111.0(6) . . ?
C12 C11 P1 105.0(8) . . ?
C12 C11 C13 107.7(10) . . ?
C12 C11 C14 109.6(13) . . ?
C13 C11 P1 110.8(9) . . ?
C14 C11 P1 112.1(9) . . ?
C14 C11 C13 111.3(11) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C21 P1 112.1(10) . . ?
C22 C21 C24 107.0(13) . . ?
C23 C21 P1 115.4(11) . . ?
C23 C21 C22 108.4(12) . . ?
C23 C21 C24 106.9(13) . . ?
C24 C21 P1 106.5(9) . . ?
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 . . ?
C32 C31 P2 108.3(10) . . ?
C32 C31 C34 104.6(12) . . ?
C33 C31 P2 112.1(10) . . ?
C33 C31 C32 102.2(14) . . ?
C33 C31 C34 118.0(13) . . ?
C34 C31 P2 110.6(11) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 C41 P2 109.8(8) . . ?
C42 C41 C43 108.8(10) . . ?
C42 C41 C44 110.8(10) . . ?
C43 C41 P2 106.6(7) . . ?
C43 C41 C44 109.5(10) . . ?
C44 C41 P2 111.3(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C52 C51 P3 112.2(9) . . ?
C52 C51 C54 105.1(12) . . ?
C53 C51 P3 113.9(10) . . ?
C53 C51 C52 111.7(11) . . ?
C53 C51 C54 108.4(12) . . ?
C54 C51 P3 104.8(8) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C62 C61 P3 110.5(9) . . ?
C62 C61 C63 114.2(12) . . ?
C62 C61 C64 106.0(13) . . ?
C63 C61 P3 110.4(10) . . ?
C63 C61 C64 108.7(13) . . ?
C64 C61 P3 106.6(9) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Er1 B1 H1A 145.0 . . ?
Er1 B1 H1B 62.2 . . ?
Er1 B1 H1C 52.1 . . ?
P1 B1 Er1 105.2(6) . . ?
P1 B1 H1A 109.5 . . ?
P1 B1 H1B 109.5 . . ?
P1 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
P1 B2 H2A 109.5 . . ?
P1 B2 H2B 109.5 . . ?
P1 B2 H2C 109.5 . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
Er1 B3 H3A 153.4 . . ?
Er1 B3 H3B 58.1 . . ?
Er1 B3 H3C 60.8 . . ?
P2 B3 Er1 97.1(4) . . ?
P2 B3 H3A 109.5 . . ?
P2 B3 H3B 109.5 . . ?
P2 B3 H3C 109.5 . . ?
H3A B3 H3B 109.5 . . ?
H3A B3 H3C 109.5 . . ?
H3B B3 H3C 109.5 . . ?
Er1 B4 H4A 55.1 . . ?
Er1 B4 H4B 64.3 . . ?
Er1 B4 H4C 153.7 . . ?
P2 B4 Er1 96.3(5) . . ?
P2 B4 H4A 109.5 . . ?
P2 B4 H4B 109.5 . . ?
P2 B4 H4C 109.5 . . ?
H4A B4 H4B 109.5 . . ?
H4A B4 H4C 109.5 . . ?
H4B B4 H4C 109.5 . . ?
Er1 B5 H5A 57.6 . . ?
Er1 B5 H5B 67.6 . . ?
Er1 B5 H5C 88.3 . . ?
P3 B5 Er1 161.5(7) . . ?
P3 B5 H5A 109.5 . . ?
P3 B5 H5B 109.5 . . ?
P3 B5 H5C 109.5 . . ?
H5A B5 H5B 109.5 . . ?
H5A B5 H5C 109.5 . . ?
H5B B5 H5C 109.5 . . ?
Er1 B6 H6A 70.5 3_666 . ?
Er1 B6 H6B 63.0 3_666 . ?
Er1 B6 H6C 78.4 3_666 . ?
P3 B6 Er1 171.1(8) . 3_666 ?
P3 B6 H6A 109.5 . . ?
P3 B6 H6B 109.5 . . ?
P3 B6 H6C 109.5 . . ?
H6A B6 H6B 109.5 . . ?
H6A B6 H6C 109.5 . . ?
H6B B6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 P1 C21 C22 73.5(13) . . . . ?
C11 P1 C21 C23 -51.3(13) . . . . ?
C11 P1 C21 C24 -169.8(10) . . . . ?
C11 P1 B1 Er1 -113.9(6) . . . . ?
C21 P1 C11 C12 -169.4(9) . . . . ?
C21 P1 C11 C13 -53.4(11) . . . . ?
C21 P1 C11 C14 71.7(13) . . . . ?
C21 P1 B1 Er1 123.7(7) . . . . ?
C31 P2 C41 C42 -64.9(11) . . . . ?
C31 P2 C41 C43 177.4(10) . . . . ?
C31 P2 C41 C44 58.1(11) . . . . ?
C41 P2 C31 C32 178.9(10) . . . . ?
C41 P2 C31 C33 -69.1(14) . . . . ?
C41 P2 C31 C34 64.8(12) . . . . ?
C51 P3 C61 C62 -70.5(12) . . . . ?
C51 P3 C61 C63 56.9(12) . . . . ?
C51 P3 C61 C64 174.8(9) . . . . ?
C61 P3 C51 C52 -72.2(11) . . . . ?
C61 P3 C51 C53 55.9(12) . . . . ?
C61 P3 C51 C54 174.3(8) . . . . ?
B1 P1 C11 C12 68.7(10) . . . . ?
B1 P1 C11 C13 -175.3(9) . . . . ?
B1 P1 C11 C14 -50.3(13) . . . . ?
B1 P1 C21 C22 -165.4(11) . . . . ?
B1 P1 C21 C23 69.9(12) . . . . ?
B1 P1 C21 C24 -48.7(12) . . . . ?
B2 P1 C11 C12 -46.5(11) . . . . ?
B2 P1 C11 C13 69.5(10) . . . . ?
B2 P1 C11 C14 -165.4(11) . . . . ?
B2 P1 C21 C22 -50.5(13) . . . . ?
B2 P1 C21 C23 -175.2(10) . . . . ?
B2 P1 C21 C24 66.2(11) . . . . ?
B2 P1 B1 Er1 5.6(7) . . . . ?
B3 P2 C31 C32 -57.3(13) . . . . ?
B3 P2 C31 C33 54.7(14) . . . . ?
B3 P2 C31 C34 -171.4(10) . . . . ?
B3 P2 C41 C42 171.0(8) . . . . ?
B3 P2 C41 C43 53.4(10) . . . . ?
B3 P2 C41 C44 -65.9(9) . . . . ?
B4 P2 C31 C32 53.0(14) . . . . ?
B4 P2 C31 C33 165.0(11) . . . . ?
B4 P2 C31 C34 -61.0(12) . . . . ?
B4 P2 C41 C42 60.0(9) . . . . ?
B4 P2 C41 C43 -57.6(10) . . . . ?
B4 P2 C41 C44 -176.9(8) . . . . ?
B5 P3 C51 C52 169.1(10) . . . . ?
B5 P3 C51 C53 -62.8(13) . . . . ?
B5 P3 C51 C54 55.6(9) . . . . ?
B5 P3 C61 C62 48.0(13) . . . . ?
B5 P3 C61 C63 175.4(10) . . . . ?
B5 P3 C61 C64 -66.7(10) . . . . ?
B6 P3 C51 C52 49.4(12) . . . . ?
B6 P3 C51 C53 177.5(11) . . . . ?
B6 P3 C51 C54 -64.1(9) . . . . ?
B6 P3 C61 C62 168.9(11) . . . . ?
B6 P3 C61 C63 -63.7(13) . . . . ?
B6 P3 C61 C64 54.2(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 -0.986 0.750 476.7 176.1 ?
2 -0.250 0.016 0.250 476.7 176.1 ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dal176a
_database_code_depnum_ccdc_archive 'CCDC 1835388'
_audit_update_record             
;
2018-04-28 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT307_dal176a             
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual)         U1 Check
RESPONSE: The A Level alert attributed to ?metal atom found in structure? is due to the assessment of the metal as a free flowing ion because metal-hydrogen bonding is not recognized. The boron atoms, however are well within the range for U borohydride bonding.
;
_vrf_PLAT934_dal176a             
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW &gt; 10 Outliers ....          2 Check
RESPONSE: Some reflections were blocked by the beamstop, which triggered a B-level alert for (Iobs-Icalc)/SigmaW > 10 outliers (12 total).
;
# Added during the CSD deposition process: Saturday 28 April 2018 06:13 PM
# end Validation Reply Form

_audit_creation_date             2018-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H144 B12 P6 U2, C4 H10 O'
_chemical_formula_sum            'C52 H154 B12 O P6 U2'
_chemical_formula_weight         1587.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
U U -9.6767 9.6646 '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                   15.0395(15)
_cell_length_b                   12.0078(12)
_cell_length_c                   24.766(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.114(5)
_cell_angle_gamma                90
_cell_volume                     4472.5(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16062
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.00
_shelx_estimated_absorpt_T_max   0.753
_shelx_estimated_absorpt_T_min   0.454
_exptl_absorpt_coefficient_mu    3.750
_exptl_absorpt_correction_T_max  0.9809
_exptl_absorpt_correction_T_min  0.7467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Scalepack routine in the HKL2000 package (Otwinowski & Minor, 2001)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28792
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.363
_diffrn_reflns_theta_max         25.363
_diffrn_reflns_theta_min         2.722
_diffrn_ambient_temperature      190.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6703
_reflns_number_total             8185
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.555
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         8185
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.132
_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)+(0.0465P)²+35.0180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1386
_refine_special_details          The
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H,H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C71-C72 = C74-C75
 1.54 with sigma of 0.01
 C72-O73 = O73-C74
 1.43 with sigma of 0.01
 H13A-H24B
 1.85 with sigma of 0.01
 C11-C12 \\sim C11-C13 \\sim C11-C14 \\sim C21-C22 \\sim C21-C23 \\sim C21-C24
\\sim C31-C32 \\sim C31-C33
 \\sim C31-C34
 with sigma of 0.01
 C41-C42 \\sim C41-C43 \\sim C41-C44 \\sim C51-C52 \\sim C51-C53 \\sim C51-C54
\\sim C61-C62 \\sim C61-C63
 \\sim C61-C64
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(O73) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C75) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C34)
Uanis(C41) = Uanis(C42) = Uanis(C43) = Uanis(C44)
Uanis(C61) = Uanis(C62) = Uanis(C63) = Uanis(C64)
Uanis(C11) = Uanis(C12) = Uanis(C13) = Uanis(C14)
Uanis(C21) = Uanis(C22) = Uanis(C23) = Uanis(C24)
Uanis(C71) = Uanis(C72) = Uanis(O73) = Uanis(C74) = Uanis(C75)
4. Others
 Fixed Sof: C71(0.5) H71A(0.5) H71B(0.5) H71C(0.5) C72(0.5) H72A(0.5)
 H72B(0.5) O73(0.5) C74(0.5) H74A(0.5) H74B(0.5) C75(0.5) H75A(0.5) H75B(0.5)
 H75C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C72(H72A,H72B), C74(H74A,H74B)
5.b Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C71(H71A,
 H71B,H71C), C75(H75A,H75B,H75C)
5.c Idealised Me refined as rotating group:
 B1(H1A,H1B,H1C), B2(H2A,H2B,H2C), B3(H3A,H3B,H3C), B4(H4A,H4B,H4C), B5(H5A,
 H5B,H5C), B6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.64368(2) 0.14977(2) 0.08079(2) 0.03602(11) Uani 1 1 d . . . . .
P1 P 0.58783(18) 0.22922(19) 0.21825(9) 0.0491(6) Uani 1 1 d . . . . .
P2 P 0.86456(17) 0.2268(2) 0.03607(12) 0.0579(7) Uani 1 1 d . . . . .
P3 P 0.44065(18) 0.21466(18) -0.05456(10) 0.0494(6) Uani 1 1 d . . . . .
B1 B 0.5212(7) 0.2628(10) 0.1537(4) 0.050(2) Uani 1 1 d . . . . .
H1A H 0.501397 0.177753 0.131302 0.061 Uiso 1 1 calc GR . . . .
H1B H 0.565864 0.318781 0.124116 0.061 Uiso 1 1 calc GR . . . .
H1C H 0.455022 0.312933 0.165481 0.061 Uiso 1 1 calc GR . . . .
B2 B 0.6902(8) 0.1459(9) 0.1954(5) 0.060(3) Uani 1 1 d . . . . .
H2A H 0.729946 0.197850 0.161815 0.072 Uiso 1 1 calc GR . . . .
H2B H 0.666690 0.058521 0.176631 0.072 Uiso 1 1 calc GR . . . .
H2C H 0.737900 0.129172 0.233440 0.072 Uiso 1 1 calc GR . . . .
B3 B 0.8165(8) 0.0784(9) 0.0439(6) 0.062(3) Uani 1 1 d . . . . .
H3A H 0.746911 0.072303 0.020340 0.074 Uiso 1 1 calc GR . . . .
H3B H 0.805071 0.058756 0.090911 0.074 Uiso 1 1 calc GR . . . .
H3C H 0.867730 0.012043 0.025412 0.074 Uiso 1 1 calc GR . . . .
B4 B 0.7707(7) 0.3288(9) 0.0535(5) 0.058(3) Uani 1 1 d . . . . .
H4A H 0.744322 0.310111 0.098334 0.069 Uiso 1 1 calc GR . . . .
H4B H 0.710752 0.317615 0.021926 0.069 Uiso 1 1 calc GR . . . .
H4C H 0.798224 0.422472 0.051265 0.069 Uiso 1 1 calc GR . . . .
B5 B 0.5304(7) 0.2044(8) 0.0009(4) 0.045(2) Uani 1 1 d . . . . .
H5A H 0.595778 0.161269 -0.017265 0.054 Uiso 1 1 calc GR . . . .
H5B H 0.502734 0.149473 0.037720 0.054 Uiso 1 1 calc GR . . . .
H5C H 0.548478 0.296044 0.016822 0.054 Uiso 1 1 calc GR . . . .
B6 B 0.4022(7) 0.0664(8) -0.0723(4) 0.048(2) Uani 1 1 d . . . . .
H6A H 0.390346 0.014606 -0.031468 0.057 Uiso 1 1 calc GR . . . .
H6B H 0.458228 0.021186 -0.098850 0.057 Uiso 1 1 calc GR . . . .
H6C H 0.334139 0.070871 -0.097503 0.057 Uiso 1 1 calc GR . . . .
C11 C 0.6275(8) 0.3626(10) 0.2488(4) 0.102(2) Uani 1 1 d D . . . .
C12 C 0.5510(9) 0.4400(10) 0.2626(6) 0.102(2) Uani 1 1 d D . . . .
H12A H 0.512672 0.404502 0.289466 0.153 Uiso 1 1 calc R . . . .
H12B H 0.574661 0.509826 0.277264 0.153 Uiso 1 1 calc R . . . .
H12C H 0.516468 0.455766 0.229868 0.153 Uiso 1 1 calc R . . . .
C13 C 0.6745(10) 0.3481(9) 0.3022(5) 0.102(2) Uani 1 1 d D . . . .
H13A H 0.635603 0.308370 0.327322 0.153 Uiso 1 1 calc DR . . . .
H13B H 0.729214 0.305191 0.296750 0.153 Uiso 1 1 calc R . . . .
H13C H 0.689379 0.421396 0.317095 0.153 Uiso 1 1 calc R . . . .
C14 C 0.6828(10) 0.4232(11) 0.2075(5) 0.102(2) Uani 1 1 d D . . . .
H14A H 0.648983 0.430178 0.173810 0.153 Uiso 1 1 calc R . . . .
H14B H 0.697727 0.497542 0.221118 0.153 Uiso 1 1 calc R . . . .
H14C H 0.737562 0.381337 0.200773 0.153 Uiso 1 1 calc R . . . .
C21 C 0.5213(9) 0.1406(11) 0.2648(5) 0.121(3) Uani 1 1 d D . . . .
C22 C 0.4370(10) 0.1982(13) 0.2822(6) 0.121(3) Uani 1 1 d D . . . .
H22A H 0.451992 0.265037 0.303062 0.181 Uiso 1 1 calc R . . . .
H22B H 0.402363 0.219464 0.250286 0.181 Uiso 1 1 calc R . . . .
H22C H 0.401784 0.147583 0.304698 0.181 Uiso 1 1 calc R . . . .
C23 C 0.4959(12) 0.0382(12) 0.2328(5) 0.121(3) Uani 1 1 d D . . . .
H23A H 0.549852 -0.000586 0.221075 0.181 Uiso 1 1 calc R . . . .
H23B H 0.460406 -0.011621 0.255558 0.181 Uiso 1 1 calc R . . . .
H23C H 0.460985 0.060260 0.201146 0.181 Uiso 1 1 calc R . . . .
C24 C 0.5723(11) 0.1040(11) 0.3144(5) 0.121(3) Uani 1 1 d D . . . .
H24A H 0.627233 0.066426 0.303427 0.181 Uiso 1 1 calc R . . . .
H24B H 0.587036 0.169244 0.336462 0.181 Uiso 1 1 calc DR . . . .
H24C H 0.535725 0.052500 0.335596 0.181 Uiso 1 1 calc R . . . .
C31 C 0.9608(8) 0.2438(9) 0.0849(6) 0.110(3) Uani 1 1 d D . . . .
C32 C 0.9217(9) 0.2496(13) 0.1412(6) 0.110(3) Uani 1 1 d D . . . .
H32A H 0.890868 0.179692 0.149335 0.165 Uiso 1 1 calc R . . . .
H32B H 0.969499 0.261353 0.167535 0.165 Uiso 1 1 calc R . . . .
H32C H 0.879391 0.311580 0.143172 0.165 Uiso 1 1 calc R . . . .
C33 C 1.0064(10) 0.3548(10) 0.0764(7) 0.110(3) Uani 1 1 d D . . . .
H33A H 1.033367 0.356581 0.040392 0.165 Uiso 1 1 calc R . . . .
H33B H 0.962713 0.414985 0.079457 0.165 Uiso 1 1 calc R . . . .
H33C H 1.052822 0.364758 0.103820 0.165 Uiso 1 1 calc R . . . .
C34 C 1.0282(9) 0.1495(11) 0.0837(7) 0.110(3) Uani 1 1 d D . . . .
H34A H 0.997651 0.078377 0.089236 0.165 Uiso 1 1 calc R . . . .
H34B H 1.058306 0.148780 0.048645 0.165 Uiso 1 1 calc R . . . .
H34C H 1.072138 0.160717 0.112469 0.165 Uiso 1 1 calc R . . . .
C41 C 0.8988(9) 0.2480(11) -0.0351(6) 0.125(3) Uani 1 1 d D . . . .
C42 C 0.8186(10) 0.2171(15) -0.0686(6) 0.125(3) Uani 1 1 d D . . . .
H42A H 0.767975 0.263575 -0.057987 0.187 Uiso 1 1 calc R . . . .
H42B H 0.831658 0.228980 -0.106886 0.187 Uiso 1 1 calc R . . . .
H42C H 0.803934 0.138503 -0.062560 0.187 Uiso 1 1 calc R . . . .
C43 C 0.9763(10) 0.1755(13) -0.0519(7) 0.125(3) Uani 1 1 d D . . . .
H43A H 1.028851 0.194986 -0.030433 0.187 Uiso 1 1 calc R . . . .
H43B H 0.961297 0.097070 -0.045968 0.187 Uiso 1 1 calc R . . . .
H43C H 0.989021 0.187547 -0.090293 0.187 Uiso 1 1 calc R . . . .
C44 C 0.9189(12) 0.3688(12) -0.0481(7) 0.125(3) Uani 1 1 d D . . . .
H44A H 0.970834 0.393240 -0.027276 0.187 Uiso 1 1 calc R . . . .
H44B H 0.931300 0.376332 -0.086754 0.187 Uiso 1 1 calc R . . . .
H44C H 0.867495 0.414996 -0.038635 0.187 Uiso 1 1 calc R . . . .
C51 C 0.3451(7) 0.2925(7) -0.0266(5) 0.074(3) Uani 1 1 d D . . . .
C52 C 0.3054(9) 0.2187(12) 0.0166(6) 0.110(5) Uani 1 1 d D . . . .
H52A H 0.350805 0.201857 0.043880 0.165 Uiso 1 1 calc R . . . .
H52B H 0.255424 0.257190 0.033723 0.165 Uiso 1 1 calc R . . . .
H52C H 0.284400 0.149172 0.000247 0.165 Uiso 1 1 calc R . . . .
C53 C 0.2701(10) 0.3132(14) -0.0663(6) 0.118(6) Uani 1 1 d D . . . .
H53A H 0.291328 0.360904 -0.095675 0.178 Uiso 1 1 calc R . . . .
H53B H 0.249669 0.241984 -0.081198 0.178 Uiso 1 1 calc R . . . .
H53C H 0.220692 0.350002 -0.047722 0.178 Uiso 1 1 calc R . . . .
C54 C 0.3716(10) 0.3996(10) 0.0019(7) 0.123(6) Uani 1 1 d D . . . .
H54A H 0.397946 0.451177 -0.024171 0.185 Uiso 1 1 calc R . . . .
H54B H 0.318859 0.433788 0.018135 0.185 Uiso 1 1 calc R . . . .
H54C H 0.415123 0.382723 0.030303 0.185 Uiso 1 1 calc R . . . .
C61 C 0.4878(10) 0.2822(9) -0.1163(5) 0.114(3) Uani 1 1 d D . . . .
C62 C 0.4270(11) 0.2694(11) -0.1649(5) 0.114(3) Uani 1 1 d D . . . .
H62A H 0.413417 0.190331 -0.170406 0.171 Uiso 1 1 calc R . . . .
H62B H 0.371678 0.310499 -0.158692 0.171 Uiso 1 1 calc R . . . .
H62C H 0.456657 0.298923 -0.197073 0.171 Uiso 1 1 calc R . . . .
C63 C 0.5723(11) 0.2182(11) -0.1289(5) 0.114(3) Uani 1 1 d D . . . .
H63A H 0.557744 0.139748 -0.135269 0.171 Uiso 1 1 calc R . . . .
H63B H 0.600229 0.249590 -0.161172 0.171 Uiso 1 1 calc R . . . .
H63C H 0.613454 0.223934 -0.098257 0.171 Uiso 1 1 calc R . . . .
C64 C 0.5105(12) 0.4038(9) -0.1063(5) 0.114(3) Uani 1 1 d D . . . .
H64A H 0.455983 0.445190 -0.098214 0.171 Uiso 1 1 calc R . . . .
H64B H 0.551655 0.409418 -0.075754 0.171 Uiso 1 1 calc R . . . .
H64C H 0.538430 0.435074 -0.138669 0.171 Uiso 1 1 calc R . . . .
C71 C 0.217(2) 0.022(2) 0.1856(14) 0.131(5) Uani 0.5 1 d D U P . .
H71A H 0.190192 -0.033337 0.209839 0.196 Uiso 0.5 1 calc R . P . .
H71B H 0.194976 0.009934 0.148796 0.196 Uiso 0.5 1 calc R . P . .
H71C H 0.281815 0.013511 0.186205 0.196 Uiso 0.5 1 calc R . P . .
C72 C 0.192(2) 0.139(2) 0.2044(13) 0.131(5) Uani 0.5 1 d D U P . .
H72A H 0.126413 0.144585 0.204691 0.157 Uiso 0.5 1 calc R . P . .
H72B H 0.213012 0.148153 0.241996 0.157 Uiso 0.5 1 calc R . P . .
O73 O 0.2269(16) 0.2290(19) 0.1724(9) 0.131(5) Uani 0.5 1 d D U P . .
C74 C 0.215(3) 0.3403(19) 0.1930(14) 0.131(5) Uani 0.5 1 d D U P . .
H74A H 0.244069 0.343672 0.228967 0.157 Uiso 0.5 1 calc R . P . .
H74B H 0.150771 0.351999 0.198758 0.157 Uiso 0.5 1 calc R . P . .
C75 C 0.250(2) 0.439(3) 0.1598(14) 0.131(5) Uani 0.5 1 d D U P . .
H75A H 0.237213 0.508617 0.178876 0.196 Uiso 0.5 1 calc R . P . .
H75B H 0.314295 0.431393 0.154834 0.196 Uiso 0.5 1 calc R . P . .
H75C H 0.220507 0.439763 0.124468 0.196 Uiso 0.5 1 calc R . P . .


_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
U1 B1 2.917(11) . ?
U1 B2 2.922(11) . ?
U1 B3 2.887(12) . ?
U1 B4 2.955(11) . ?
U1 B5 2.690(9) . ?
U1 B6 2.694(10) 3_655 ?
P1 B1 1.928(10) . ?
P1 B2 1.923(12) . ?
P1 C11 1.868(12) . ?
P1 C21 1.862(13) . ?
P2 B3 1.932(11) . ?
P2 B4 1.920(11) . ?
P2 C31 1.894(14) . ?
P2 C41 1.856(15) . ?
P3 B5 1.928(9) . ?
P3 B6 1.922(10) . ?
P3 C51 1.850(12) . ?
P3 C61 1.871(13) . ?
B1 H1A 1.2000 . ?
B1 H1B 1.2000 . ?
B1 H1C 1.2000 . ?
B2 H2A 1.2000 . ?
B2 H2B 1.2000 . ?
B2 H2C 1.2000 . ?
B3 H3A 1.2000 . ?
B3 H3B 1.2000 . ?
B3 H3C 1.2000 . ?
B4 H4A 1.2000 . ?
B4 H4B 1.2000 . ?
B4 H4C 1.2000 . ?
B5 H5A 1.2000 . ?
B5 H5B 1.2000 . ?
B5 H5C 1.2000 . ?
B6 U1 2.694(9) 3_655 ?
B6 H6A 1.2000 . ?
B6 H6B 1.2000 . ?
B6 H6C 1.2000 . ?
C11 C12 1.518(8) . ?
C11 C13 1.508(8) . ?
C11 C14 1.507(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 C22 1.509(8) . ?
C21 C23 1.511(8) . ?
C21 C24 1.514(8) . ?
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 . ?
C31 C32 1.517(8) . ?
C31 C33 1.515(8) . ?
C31 C34 1.520(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C42 1.509(9) . ?
C41 C43 1.514(8) . ?
C41 C44 1.516(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C52 1.514(8) . ?
C51 C53 1.515(8) . ?
C51 C54 1.520(8) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 C62 1.519(8) . ?
C61 C63 1.519(9) . ?
C61 C64 1.518(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C72 1.526(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 O73 1.442(10) . ?
O73 C74 1.442(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.534(10) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 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
B1 U1 B2 63.7(3) . . ?
B1 U1 B4 102.2(3) . . ?
B2 U1 B4 94.6(4) . . ?
B3 U1 B1 154.7(3) . . ?
B3 U1 B2 95.1(4) . . ?
B3 U1 B4 64.0(3) . . ?
B5 U1 B1 86.7(3) . . ?
B5 U1 B2 150.3(3) . . ?
B5 U1 B3 114.2(4) . . ?
B5 U1 B4 93.6(3) . . ?
B5 U1 B6 90.9(3) . 3_655 ?
B6 U1 B1 109.6(3) 3_655 . ?
B6 U1 B2 97.0(3) 3_655 . ?
B6 U1 B3 85.4(3) 3_655 . ?
B6 U1 B4 148.1(3) 3_655 . ?
B2 P1 B1 106.3(5) . . ?
C11 P1 B1 108.7(5) . . ?
C11 P1 B2 108.1(5) . . ?
C21 P1 B1 110.7(6) . . ?
C21 P1 B2 108.4(6) . . ?
C21 P1 C11 114.3(5) . . ?
B4 P2 B3 106.9(5) . . ?
C31 P2 B3 108.7(5) . . ?
C31 P2 B4 110.4(5) . . ?
C41 P2 B3 109.1(6) . . ?
C41 P2 B4 109.4(6) . . ?
C41 P2 C31 112.2(6) . . ?
B6 P3 B5 108.2(4) . . ?
C51 P3 B5 108.0(4) . . ?
C51 P3 B6 108.7(5) . . ?
C51 P3 C61 112.5(6) . . ?
C61 P3 B5 110.1(5) . . ?
C61 P3 B6 109.2(5) . . ?
U1 B1 H1A 58.3 . . ?
U1 B1 H1B 61.8 . . ?
U1 B1 H1C 155.4 . . ?
P1 B1 U1 95.1(4) . . ?
P1 B1 H1A 109.5 . . ?
P1 B1 H1B 109.5 . . ?
P1 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
U1 B2 H2A 55.8 . . ?
U1 B2 H2B 64.4 . . ?
U1 B2 H2C 155.1 . . ?
P1 B2 U1 95.0(4) . . ?
P1 B2 H2A 109.5 . . ?
P1 B2 H2B 109.5 . . ?
P1 B2 H2C 109.5 . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
U1 B3 H3A 52.2 . . ?
U1 B3 H3B 67.7 . . ?
U1 B3 H3C 153.8 . . ?
P2 B3 U1 95.5(4) . . ?
P2 B3 H3A 109.5 . . ?
P2 B3 H3B 109.5 . . ?
P2 B3 H3C 109.5 . . ?
H3A B3 H3B 109.5 . . ?
H3A B3 H3C 109.5 . . ?
H3B B3 H3C 109.5 . . ?
U1 B4 H4A 55.8 . . ?
U1 B4 H4B 65.3 . . ?
U1 B4 H4C 156.4 . . ?
P2 B4 U1 93.6(4) . . ?
P2 B4 H4A 109.5 . . ?
P2 B4 H4B 109.5 . . ?
P2 B4 H4C 109.5 . . ?
H4A B4 H4B 109.5 . . ?
H4A B4 H4C 109.5 . . ?
H4B B4 H4C 109.5 . . ?
U1 B5 H5A 69.6 . . ?
U1 B5 H5B 61.8 . . ?
U1 B5 H5C 80.7 . . ?
P3 B5 U1 168.9(5) . . ?
P3 B5 H5A 109.5 . . ?
P3 B5 H5B 109.5 . . ?
P3 B5 H5C 109.5 . . ?
H5A B5 H5B 109.5 . . ?
H5A B5 H5C 109.5 . . ?
H5B B5 H5C 109.5 . . ?
U1 B6 H6A 61.8 3_655 . ?
U1 B6 H6B 72.6 3_655 . ?
U1 B6 H6C 77.5 3_655 . ?
P3 B6 U1 170.8(5) . 3_655 ?
P3 B6 H6A 109.5 . . ?
P3 B6 H6B 109.5 . . ?
P3 B6 H6C 109.5 . . ?
H6A B6 H6B 109.5 . . ?
H6A B6 H6C 109.5 . . ?
H6B B6 H6C 109.5 . . ?
C12 C11 P1 112.0(8) . . ?
C13 C11 P1 113.9(8) . . ?
C13 C11 C12 103.2(11) . . ?
C14 C11 P1 108.4(8) . . ?
C14 C11 C12 106.0(11) . . ?
C14 C11 C13 113.1(11) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C21 P1 111.6(9) . . ?
C22 C21 C23 108.2(13) . . ?
C22 C21 C24 109.0(12) . . ?
C23 C21 P1 106.1(8) . . ?
C23 C21 C24 108.4(12) . . ?
C24 C21 P1 113.4(9) . . ?
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 . . ?
C32 C31 P2 107.2(9) . . ?
C32 C31 C34 108.2(12) . . ?
C33 C31 P2 110.6(9) . . ?
C33 C31 C32 105.3(12) . . ?
C33 C31 C34 110.5(11) . . ?
C34 C31 P2 114.6(9) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 C41 P2 105.3(9) . . ?
C42 C41 C43 108.8(13) . . ?
C42 C41 C44 106.2(13) . . ?
C43 C41 P2 113.4(10) . . ?
C43 C41 C44 109.8(12) . . ?
C44 C41 P2 112.9(10) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C52 C51 P3 106.0(7) . . ?
C52 C51 C53 105.1(12) . . ?
C52 C51 C54 105.6(12) . . ?
C53 C51 P3 114.7(9) . . ?
C53 C51 C54 111.0(10) . . ?
C54 C51 P3 113.5(9) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C62 C61 P3 112.1(9) . . ?
C63 C61 P3 105.5(8) . . ?
C63 C61 C62 106.7(12) . . ?
C64 C61 P3 111.7(9) . . ?
C64 C61 C62 111.2(10) . . ?
C64 C61 C63 109.4(12) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
C71 C72 H72A 108.3 . . ?
C71 C72 H72B 108.3 . . ?
H72A C72 H72B 107.4 . . ?
O73 C72 C71 116(3) . . ?
O73 C72 H72A 108.3 . . ?
O73 C72 H72B 108.3 . . ?
C72 O73 C74 117(2) . . ?
O73 C74 H74A 107.6 . . ?
O73 C74 H74B 107.6 . . ?
O73 C74 C75 119(3) . . ?
H74A C74 H74B 107.0 . . ?
C75 C74 H74A 107.6 . . ?
C75 C74 H74B 107.6 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 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
B1 P1 C11 C12 58.8(10) . . . . ?
B1 P1 C11 C13 175.4(9) . . . . ?
B1 P1 C11 C14 -57.8(10) . . . . ?
B1 P1 C21 C22 -60.8(11) . . . . ?
B1 P1 C21 C23 56.8(12) . . . . ?
B1 P1 C21 C24 175.7(9) . . . . ?
B2 P1 C11 C12 173.7(9) . . . . ?
B2 P1 C11 C13 -69.6(11) . . . . ?
B2 P1 C11 C14 57.1(10) . . . . ?
B2 P1 C21 C22 -177.0(9) . . . . ?
B2 P1 C21 C23 -59.4(11) . . . . ?
B2 P1 C21 C24 59.5(10) . . . . ?
B3 P2 C31 C32 -71.3(10) . . . . ?
B3 P2 C31 C33 174.4(9) . . . . ?
B3 P2 C31 C34 48.7(12) . . . . ?
B3 P2 C41 C42 52.3(11) . . . . ?
B3 P2 C41 C43 -66.6(12) . . . . ?
B3 P2 C41 C44 167.7(11) . . . . ?
B4 P2 C31 C32 45.6(10) . . . . ?
B4 P2 C31 C33 -68.6(11) . . . . ?
B4 P2 C31 C34 165.7(10) . . . . ?
B4 P2 C41 C42 -64.3(11) . . . . ?
B4 P2 C41 C43 176.8(10) . . . . ?
B4 P2 C41 C44 51.1(13) . . . . ?
B5 P3 C51 C52 -67.4(8) . . . . ?
B5 P3 C51 C53 177.0(10) . . . . ?
B5 P3 C51 C54 48.0(11) . . . . ?
B5 P3 C61 C62 167.3(10) . . . . ?
B5 P3 C61 C63 51.5(8) . . . . ?
B5 P3 C61 C64 -67.2(11) . . . . ?
B6 P3 C51 C52 49.8(8) . . . . ?
B6 P3 C51 C53 -65.8(11) . . . . ?
B6 P3 C51 C54 165.2(10) . . . . ?
B6 P3 C61 C62 48.6(12) . . . . ?
B6 P3 C61 C63 -67.2(8) . . . . ?
B6 P3 C61 C64 174.0(10) . . . . ?
C11 P1 C21 C22 62.4(11) . . . . ?
C11 P1 C21 C23 180.0(10) . . . . ?
C11 P1 C21 C24 -61.1(11) . . . . ?
C21 P1 C11 C12 -65.5(10) . . . . ?
C21 P1 C11 C13 51.2(12) . . . . ?
C21 P1 C11 C14 177.9(9) . . . . ?
C31 P2 C41 C42 172.8(9) . . . . ?
C31 P2 C41 C43 53.9(12) . . . . ?
C31 P2 C41 C44 -71.8(12) . . . . ?
C41 P2 C31 C32 168.0(9) . . . . ?
C41 P2 C31 C33 53.7(11) . . . . ?
C41 P2 C31 C34 -72.0(12) . . . . ?
C51 P3 C61 C62 -72.2(11) . . . . ?
C51 P3 C61 C63 172.1(7) . . . . ?
C51 P3 C61 C64 53.3(11) . . . . ?
C61 P3 C51 C52 170.8(7) . . . . ?
C61 P3 C51 C53 55.3(11) . . . . ?
C61 P3 C51 C54 -73.7(11) . . . . ?
C71 C72 O73 C74 -172(3) . . . . ?
C72 O73 C74 C75 -179(3) . . . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dal1744
_database_code_depnum_ccdc_archive 'CCDC 1835389'
_audit_update_record             
;
2018-04-28 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT307_dal1744             
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual)        Nd1 Check
RESPONSE: The A Level alert attributed to ?metal atom found in structure? is due to the assessment of the metal as a free flowing ion because metal-hydrogen bonding is not recognized. The boron atoms, however are well within the range for Nd borohydride bonding.
;
# Added during the CSD deposition process: Saturday 28 April 2018 06:13 PM
# end Validation Reply Form

_audit_creation_date             2018-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H144 B12 Nd2 P6, C4 H10 O'
_chemical_formula_sum            'C52 H154 B12 Nd2 O P6'
_chemical_formula_weight         1399.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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                   15.0204(15)
_cell_length_b                   11.9884(12)
_cell_length_c                   24.771(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.050(5)
_cell_angle_gamma                90
_cell_volume                     4460.5(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9130
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.1735
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0792 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.8744.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            67308
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.430
_diffrn_reflns_theta_min         2.324
_diffrn_ambient_temperature      190.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6491
_reflns_number_total             9136
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.558
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         9136
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.038
_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)+(0.0917P)²+13.8722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1817
_refine_special_details          The
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H,H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C71-C72 = C74-C75
 1.54 with sigma of 0.01
 O73-C72 = O73-C74
 1.43 with sigma of 0.01
 H42C-H33A
 1.85 with sigma of 0.01
 C11-C12 \\sim C11-C13 \\sim C11-C14 \\sim C21-C22 \\sim C21-C23 \\sim C21-C24
\\sim C31-C32 \\sim C31-C33
 \\sim C31-C34
 with sigma of 0.01
 C41-C42 \\sim C41-C43 \\sim C41-C44 \\sim C51-C52 \\sim C51-C53 \\sim C51-C54
\\sim C61-C62 \\sim C61-C63
 \\sim C61-C64
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C11) = Uanis(C12) = Uanis(C13) = Uanis(C14)
Uanis(C21) = Uanis(C22) = Uanis(C23) = Uanis(C24)
Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C34)
Uanis(C41) = Uanis(C42) = Uanis(C43) = Uanis(C44)
Uanis(C51) = Uanis(C52) = Uanis(C53) = Uanis(C54)
Uanis(C71) = Uanis(C72) = Uanis(O73) = Uanis(C74) = Uanis(C75)
4. Others
 Fixed Sof: C75(0.5) H75A(0.5) H75B(0.5) H75C(0.5) O73(0.5) C74(0.5) H74A(0.5)
 H74B(0.5) C71(0.5) H71A(0.5) H71B(0.5) H71C(0.5) C72(0.5) H72A(0.5) H72B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C74(H74A,H74B), C72(H72A,H72B)
5.b Me refined with riding coordinates:
 C75(H75A,H75B,H75C), C71(H71A,H71B,H71C)
5.c Idealised Me refined as rotating group:
 B1(H1A,H1B,H1C), B2(H2A,H2B,H2C), B3(H3A,H3B,H3C), B4(H4A,H4B,H4C), B5(H5A,
 H5B,H5C), B6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,
 H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C),
 C64(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.14377(2) 0.64940(3) 0.58051(2) 0.02562(13) Uani 1 1 d . . . . .
P1 P 0.36418(13) 0.72663(16) 0.53569(10) 0.0477(5) Uani 1 1 d . . . . .
P2 P 0.08749(14) 0.72849(15) 0.71757(7) 0.0379(4) Uani 1 1 d . . . . .
P3 P -0.05882(14) 0.71372(14) 0.44595(8) 0.0390(5) Uani 1 1 d . . . . .
B1 B 0.2689(6) 0.8289(7) 0.5528(4) 0.042(2) Uani 1 1 d . . . . .
H1A H 0.243307 0.811672 0.597930 0.050 Uiso 1 1 calc GR . . . .
H1B H 0.208539 0.815435 0.521685 0.050 Uiso 1 1 calc GR . . . .
H1C H 0.295553 0.922942 0.549432 0.050 Uiso 1 1 calc GR . . . .
B2 B 0.3146(6) 0.5776(7) 0.5448(4) 0.050(2) Uani 1 1 d . . . . .
H2A H 0.247642 0.569359 0.518585 0.059 Uiso 1 1 calc GR . . . .
H2B H 0.297808 0.562206 0.591557 0.059 Uiso 1 1 calc GR . . . .
H2C H 0.367649 0.509539 0.529827 0.059 Uiso 1 1 calc GR . . . .
B3 B 0.1891(7) 0.6438(7) 0.6940(4) 0.049(2) Uani 1 1 d . . . . .
H3A H 0.228328 0.695146 0.659900 0.058 Uiso 1 1 calc GR . . . .
H3B H 0.164597 0.556310 0.675682 0.058 Uiso 1 1 calc GR . . . .
H3C H 0.237605 0.627112 0.731616 0.058 Uiso 1 1 calc GR . . . .
B4 B 0.0227(5) 0.7605(7) 0.6519(3) 0.0367(18) Uani 1 1 d . . . . .
H4A H 0.002382 0.674651 0.630263 0.044 Uiso 1 1 calc GR . . . .
H4B H 0.068712 0.814404 0.622175 0.044 Uiso 1 1 calc GR . . . .
H4C H -0.043363 0.812359 0.662599 0.044 Uiso 1 1 calc GR . . . .
B5 B 0.0310(5) 0.7034(7) 0.5011(3) 0.0373(18) Uani 1 1 d . . . . .
H5A H 0.095833 0.658505 0.483008 0.045 Uiso 1 1 calc GR . . . .
H5B H 0.002863 0.649933 0.538304 0.045 Uiso 1 1 calc GR . . . .
H5C H 0.050233 0.795291 0.516320 0.045 Uiso 1 1 calc GR . . . .
B6 B -0.0975(6) 0.5646(6) 0.4278(3) 0.0349(18) Uani 1 1 d . . . . .
H6A H -0.113752 0.514032 0.468363 0.042 Uiso 1 1 calc GR . . . .
H6B H -0.039489 0.517666 0.403383 0.042 Uiso 1 1 calc GR . . . .
H6C H -0.163099 0.569554 0.400212 0.042 Uiso 1 1 calc GR . . . .
C11 C 0.3978(7) 0.7478(8) 0.4644(5) 0.102(2) Uani 1 1 d D . . . .
C12 C 0.4185(9) 0.8687(9) 0.4513(5) 0.102(2) Uani 1 1 d D . . . .
H12A H 0.368392 0.915801 0.462358 0.153 Uiso 1 1 calc GR . . . .
H12B H 0.428067 0.876653 0.412335 0.153 Uiso 1 1 calc GR . . . .
H12C H 0.472304 0.891762 0.470675 0.153 Uiso 1 1 calc GR . . . .
C13 C 0.4777(8) 0.6774(10) 0.4489(5) 0.102(2) Uani 1 1 d D . . . .
H13A H 0.527480 0.694225 0.473120 0.153 Uiso 1 1 calc GR . . . .
H13B H 0.494923 0.694240 0.411588 0.153 Uiso 1 1 calc GR . . . .
H13C H 0.462301 0.598186 0.451839 0.153 Uiso 1 1 calc GR . . . .
C14 C 0.3194(8) 0.7110(11) 0.4304(4) 0.102(2) Uani 1 1 d D . . . .
H14A H 0.299797 0.636872 0.442147 0.153 Uiso 1 1 calc GR . . . .
H14B H 0.337121 0.707897 0.392367 0.153 Uiso 1 1 calc GR . . . .
H14C H 0.270439 0.764270 0.434693 0.153 Uiso 1 1 calc GR . . . .
C21 C 0.4591(6) 0.7434(7) 0.5844(4) 0.0946(19) Uani 1 1 d D . . . .
C22 C 0.5247(7) 0.6461(8) 0.5851(6) 0.0946(19) Uani 1 1 d D . . . .
H22A H 0.492647 0.576708 0.592744 0.142 Uiso 1 1 calc GR . . . .
H22B H 0.569640 0.658839 0.613138 0.142 Uiso 1 1 calc GR . . . .
H22C H 0.553958 0.640379 0.549856 0.142 Uiso 1 1 calc GR . . . .
C23 C 0.5067(7) 0.8545(8) 0.5771(5) 0.0946(19) Uani 1 1 d D . . . .
H23A H 0.540095 0.853590 0.543073 0.142 Uiso 1 1 calc GR . . . .
H23B H 0.547907 0.866490 0.607205 0.142 Uiso 1 1 calc GR . . . .
H23C H 0.462813 0.914930 0.576147 0.142 Uiso 1 1 calc GR . . . .
C24 C 0.4204(7) 0.7516(10) 0.6416(4) 0.0946(19) Uani 1 1 d D . . . .
H24A H 0.378212 0.813893 0.643215 0.142 Uiso 1 1 calc GR . . . .
H24B H 0.468685 0.764218 0.667475 0.142 Uiso 1 1 calc GR . . . .
H24C H 0.389521 0.682012 0.650501 0.142 Uiso 1 1 calc GR . . . .
C31 C 0.1255(7) 0.8605(7) 0.7493(3) 0.0850(17) Uani 1 1 d D . . . .
C32 C 0.1834(8) 0.9194(8) 0.7079(4) 0.0850(17) Uani 1 1 d D . . . .
H32A H 0.240276 0.879854 0.704439 0.128 Uiso 1 1 calc GR . . . .
H32B H 0.194466 0.996233 0.719575 0.128 Uiso 1 1 calc GR . . . .
H32C H 0.152956 0.919982 0.672880 0.128 Uiso 1 1 calc GR . . . .
C33 C 0.1689(8) 0.8442(8) 0.8039(4) 0.0850(17) Uani 1 1 d D . . . .
H33A H 0.136363 0.787062 0.824137 0.128 Uiso 1 1 calc DGR . . . .
H33B H 0.167640 0.914670 0.823948 0.128 Uiso 1 1 calc GR . . . .
H33C H 0.230762 0.820390 0.798944 0.128 Uiso 1 1 calc GR . . . .
C34 C 0.0505(7) 0.9419(8) 0.7608(4) 0.0850(17) Uani 1 1 d D . . . .
H34A H 0.011828 0.947626 0.729043 0.128 Uiso 1 1 calc GR . . . .
H34B H 0.075434 1.015402 0.769205 0.128 Uiso 1 1 calc GR . . . .
H34C H 0.015659 0.915149 0.791665 0.128 Uiso 1 1 calc GR . . . .
C41 C 0.0194(7) 0.6409(8) 0.7638(4) 0.106(2) Uani 1 1 d D . . . .
C42 C 0.0734(8) 0.6009(10) 0.8126(4) 0.106(2) Uani 1 1 d D . . . .
H42A H 0.134760 0.585489 0.801363 0.159 Uiso 1 1 calc GR . . . .
H42B H 0.046609 0.532704 0.827087 0.159 Uiso 1 1 calc GR . . . .
H42C H 0.073466 0.658907 0.840445 0.159 Uiso 1 1 calc DGR . . . .
C43 C -0.0645(8) 0.7019(10) 0.7818(5) 0.106(2) Uani 1 1 d D . . . .
H43A H -0.049542 0.754950 0.810458 0.159 Uiso 1 1 calc GR . . . .
H43B H -0.107906 0.647690 0.795372 0.159 Uiso 1 1 calc GR . . . .
H43C H -0.090090 0.742124 0.751016 0.159 Uiso 1 1 calc GR . . . .
C44 C -0.0063(9) 0.5372(9) 0.7318(4) 0.106(2) Uani 1 1 d D . . . .
H44A H -0.040673 0.559244 0.699903 0.159 Uiso 1 1 calc GR . . . .
H44B H -0.042537 0.488024 0.754533 0.159 Uiso 1 1 calc GR . . . .
H44C H 0.047625 0.497756 0.720483 0.159 Uiso 1 1 calc GR . . . .
C51 C -0.0128(8) 0.7818(7) 0.3845(4) 0.100(2) Uani 1 1 d D . . . .
C52 C 0.0729(8) 0.7193(9) 0.3715(4) 0.100(2) Uani 1 1 d D . . . .
H52A H 0.117802 0.736044 0.398995 0.150 Uiso 1 1 calc GR . . . .
H52B H 0.094790 0.742657 0.335984 0.150 Uiso 1 1 calc GR . . . .
H52C H 0.061054 0.638871 0.371071 0.150 Uiso 1 1 calc GR . . . .
C53 C -0.0739(8) 0.7681(9) 0.3355(4) 0.100(2) Uani 1 1 d D . . . .
H53A H -0.078816 0.688836 0.326370 0.150 Uiso 1 1 calc GR . . . .
H53B H -0.048937 0.808949 0.304790 0.150 Uiso 1 1 calc GR . . . .
H53C H -0.133001 0.797781 0.344069 0.150 Uiso 1 1 calc GR . . . .
C54 C 0.0063(9) 0.9057(7) 0.3941(4) 0.100(2) Uani 1 1 d D . . . .
H54A H -0.048501 0.943366 0.405406 0.150 Uiso 1 1 calc GR . . . .
H54B H 0.028188 0.939626 0.360635 0.150 Uiso 1 1 calc GR . . . .
H54C H 0.051513 0.913511 0.422405 0.150 Uiso 1 1 calc GR . . . .
C61 C -0.1561(6) 0.7898(6) 0.4753(4) 0.065(3) Uani 1 1 d D . . . .
C62 C -0.2299(8) 0.8133(10) 0.4340(5) 0.112(5) Uani 1 1 d D . . . .
H62A H -0.251103 0.742683 0.418723 0.168 Uiso 1 1 calc GR . . . .
H62B H -0.206402 0.860493 0.405026 0.168 Uiso 1 1 calc GR . . . .
H62C H -0.279429 0.851654 0.451835 0.168 Uiso 1 1 calc GR . . . .
C63 C -0.1970(7) 0.7148(9) 0.5183(4) 0.086(3) Uani 1 1 d D . . . .
H63A H -0.152777 0.699877 0.546553 0.129 Uiso 1 1 calc GR . . . .
H63B H -0.215670 0.644223 0.501866 0.129 Uiso 1 1 calc GR . . . .
H63C H -0.248784 0.751961 0.534281 0.129 Uiso 1 1 calc GR . . . .
C64 C -0.1280(8) 0.8990(8) 0.5030(5) 0.109(5) Uani 1 1 d D . . . .
H64A H -0.180662 0.935788 0.518172 0.163 Uiso 1 1 calc GR . . . .
H64B H -0.099834 0.948331 0.476564 0.163 Uiso 1 1 calc GR . . . .
H64C H -0.085730 0.882386 0.532088 0.163 Uiso 1 1 calc GR . . . .
C75 C 0.7490(16) 0.939(2) 0.6596(11) 0.114(4) Uani 0.5 1 d D . P . .
H75A H 0.736004 1.010107 0.677065 0.172 Uiso 0.5 1 calc R . P . .
H75B H 0.813642 0.929285 0.656429 0.172 Uiso 0.5 1 calc R . P . .
H75C H 0.722052 0.937218 0.623599 0.172 Uiso 0.5 1 calc R . P . .
O73 O 0.7227(11) 0.7314(15) 0.6750(7) 0.114(4) Uani 0.5 1 d D . P . .
C74 C 0.7109(17) 0.8440(15) 0.6935(11) 0.114(4) Uani 0.5 1 d D . P . .
H74A H 0.737270 0.849429 0.730006 0.137 Uiso 0.5 1 calc R . P . .
H74B H 0.646128 0.857324 0.697335 0.137 Uiso 0.5 1 calc R . P . .
C71 C 0.7114(16) 0.5229(19) 0.6821(11) 0.114(4) Uani 0.5 1 d D . P . .
H71A H 0.687984 0.465025 0.706146 0.172 Uiso 0.5 1 calc R . P . .
H71B H 0.682833 0.516636 0.646645 0.172 Uiso 0.5 1 calc R . P . .
H71C H 0.775868 0.513347 0.678139 0.172 Uiso 0.5 1 calc R . P . .
C72 C 0.6921(17) 0.6371(16) 0.7059(10) 0.114(4) Uani 0.5 1 d D . P . .
H72A H 0.626909 0.644168 0.710773 0.137 Uiso 0.5 1 calc R . P . .
H72B H 0.719669 0.640889 0.742175 0.137 Uiso 0.5 1 calc R . P . .


_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 B1 2.938(8) . ?
Nd1 B2 2.847(9) . ?
Nd1 B3 2.892(9) . ?
Nd1 B4 2.867(8) . ?
Nd1 B5 2.675(7) . ?
Nd1 B6 2.666(7) 3_566 ?
P1 B1 1.932(8) . ?
P1 B2 1.949(9) . ?
P1 C11 1.856(11) . ?
P1 C21 1.878(10) . ?
P2 B3 1.924(10) . ?
P2 B4 1.933(8) . ?
P2 C31 1.857(9) . ?
P2 C41 1.861(11) . ?
P3 B5 1.922(8) . ?
P3 B6 1.932(7) . ?
P3 C51 1.861(10) . ?
P3 C61 1.871(9) . ?
B1 H1A 1.2000 . ?
B1 H1B 1.2000 . ?
B1 H1C 1.2000 . ?
B2 H2A 1.2000 . ?
B2 H2B 1.2000 . ?
B2 H2C 1.2000 . ?
B3 H3A 1.2000 . ?
B3 H3B 1.2000 . ?
B3 H3C 1.2000 . ?
B4 H4A 1.2000 . ?
B4 H4B 1.2000 . ?
B4 H4C 1.2000 . ?
B5 H5A 1.2000 . ?
B5 H5B 1.2000 . ?
B5 H5C 1.2000 . ?
B6 Nd1 2.666(7) 3_566 ?
B6 H6A 1.2000 . ?
B6 H6B 1.2000 . ?
B6 H6C 1.2000 . ?
C11 C12 1.518(7) . ?
C11 C13 1.517(7) . ?
C11 C14 1.513(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 C22 1.526(7) . ?
C21 C23 1.523(7) . ?
C21 C24 1.535(7) . ?
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 . ?
C31 C32 1.519(7) . ?
C31 C33 1.513(7) . ?
C31 C34 1.518(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C42 1.531(8) . ?
C41 C43 1.524(8) . ?
C41 C44 1.524(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C52 1.524(8) . ?
C51 C53 1.528(7) . ?
C51 C54 1.532(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 C62 1.534(7) . ?
C61 C63 1.525(7) . ?
C61 C64 1.537(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C74 1.522(10) . ?
O73 C74 1.437(10) . ?
O73 C72 1.441(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C72 1.519(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 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
B2 Nd1 B1 64.7(2) . . ?
B2 Nd1 B3 94.8(3) . . ?
B2 Nd1 B4 154.8(2) . . ?
B3 Nd1 B1 95.4(3) . . ?
B4 Nd1 B1 102.1(2) . . ?
B4 Nd1 B3 63.9(2) . . ?
B5 Nd1 B1 93.2(3) . . ?
B5 Nd1 B2 114.5(3) . . ?
B5 Nd1 B3 150.3(3) . . ?
B5 Nd1 B4 86.5(2) . . ?
B6 Nd1 B1 148.6(2) 3_566 . ?
B6 Nd1 B2 85.4(2) 3_566 . ?
B6 Nd1 B3 96.5(2) 3_566 . ?
B6 Nd1 B4 109.2(3) 3_566 . ?
B6 Nd1 B5 90.6(2) 3_566 . ?
B1 P1 B2 105.8(4) . . ?
C11 P1 B1 108.9(4) . . ?
C11 P1 B2 109.9(4) . . ?
C11 P1 C21 113.0(5) . . ?
C21 P1 B1 110.7(4) . . ?
C21 P1 B2 108.3(4) . . ?
B3 P2 B4 104.4(4) . . ?
C31 P2 B3 109.5(4) . . ?
C31 P2 B4 110.0(4) . . ?
C31 P2 C41 112.9(4) . . ?
C41 P2 B3 109.0(4) . . ?
C41 P2 B4 110.7(4) . . ?
B5 P3 B6 108.4(4) . . ?
C51 P3 B5 110.4(4) . . ?
C51 P3 B6 109.1(4) . . ?
C51 P3 C61 113.2(5) . . ?
C61 P3 B5 107.7(3) . . ?
C61 P3 B6 107.9(4) . . ?
Nd1 B1 H1A 56.7 . . ?
Nd1 B1 H1B 64.5 . . ?
Nd1 B1 H1C 156.7 . . ?
P1 B1 Nd1 93.5(3) . . ?
P1 B1 H1A 109.5 . . ?
P1 B1 H1B 109.5 . . ?
P1 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
Nd1 B2 H2A 55.9 . . ?
Nd1 B2 H2B 63.7 . . ?
Nd1 B2 H2C 154.2 . . ?
P1 B2 Nd1 96.0(3) . . ?
P1 B2 H2A 109.5 . . ?
P1 B2 H2B 109.5 . . ?
P1 B2 H2C 109.5 . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
Nd1 B3 H3A 54.5 . . ?
Nd1 B3 H3B 65.3 . . ?
Nd1 B3 H3C 154.3 . . ?
P2 B3 Nd1 95.6(3) . . ?
P2 B3 H3A 109.5 . . ?
P2 B3 H3B 109.5 . . ?
P2 B3 H3C 109.5 . . ?
H3A B3 H3B 109.5 . . ?
H3A B3 H3C 109.5 . . ?
H3B B3 H3C 109.5 . . ?
Nd1 B4 H4A 59.1 . . ?
Nd1 B4 H4B 60.3 . . ?
Nd1 B4 H4C 154.4 . . ?
P2 B4 Nd1 96.2(3) . . ?
P2 B4 H4A 109.5 . . ?
P2 B4 H4B 109.5 . . ?
P2 B4 H4C 109.5 . . ?
H4A B4 H4B 109.5 . . ?
H4A B4 H4C 109.5 . . ?
H4B B4 H4C 109.5 . . ?
Nd1 B5 H5A 69.6 . . ?
Nd1 B5 H5B 61.9 . . ?
Nd1 B5 H5C 80.7 . . ?
P3 B5 Nd1 169.0(4) . . ?
P3 B5 H5A 109.5 . . ?
P3 B5 H5B 109.5 . . ?
P3 B5 H5C 109.5 . . ?
H5A B5 H5B 109.5 . . ?
H5A B5 H5C 109.5 . . ?
H5B B5 H5C 109.5 . . ?
Nd1 B6 H6A 61.6 3_566 . ?
Nd1 B6 H6B 72.5 3_566 . ?
Nd1 B6 H6C 77.9 3_566 . ?
P3 B6 Nd1 170.5(4) . 3_566 ?
P3 B6 H6A 109.5 . . ?
P3 B6 H6B 109.5 . . ?
P3 B6 H6C 109.5 . . ?
H6A B6 H6B 109.5 . . ?
H6A B6 H6C 109.5 . . ?
H6B B6 H6C 109.5 . . ?
C12 C11 P1 112.9(7) . . ?
C13 C11 P1 112.4(8) . . ?
C13 C11 C12 108.4(9) . . ?
C14 C11 P1 106.1(7) . . ?
C14 C11 C12 108.6(10) . . ?
C14 C11 C13 108.2(10) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C21 P1 114.6(7) . . ?
C22 C21 C24 106.5(9) . . ?
C23 C21 P1 111.9(7) . . ?
C23 C21 C22 111.5(8) . . ?
C23 C21 C24 103.4(9) . . ?
C24 C21 P1 108.2(7) . . ?
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 . . ?
C32 C31 P2 106.6(6) . . ?
C33 C31 P2 113.6(6) . . ?
C33 C31 C32 114.7(9) . . ?
C33 C31 C34 103.5(8) . . ?
C34 C31 P2 113.5(6) . . ?
C34 C31 C32 104.7(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 C41 P2 111.8(7) . . ?
C43 C41 P2 111.4(7) . . ?
C43 C41 C42 111.0(9) . . ?
C43 C41 C44 109.4(10) . . ?
C44 C41 P2 106.2(7) . . ?
C44 C41 C42 106.8(9) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C52 C51 P3 105.7(6) . . ?
C52 C51 C53 106.6(9) . . ?
C52 C51 C54 110.6(9) . . ?
C53 C51 P3 112.3(7) . . ?
C53 C51 C54 109.9(8) . . ?
C54 C51 P3 111.6(7) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C62 C61 P3 113.2(7) . . ?
C62 C61 C64 109.9(8) . . ?
C63 C61 P3 107.4(5) . . ?
C63 C61 C62 106.5(9) . . ?
C63 C61 C64 107.5(9) . . ?
C64 C61 P3 112.0(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
C74 O73 C72 121.9(18) . . ?
C75 C74 H74A 107.7 . . ?
C75 C74 H74B 107.7 . . ?
O73 C74 C75 119(2) . . ?
O73 C74 H74A 107.7 . . ?
O73 C74 H74B 107.7 . . ?
H74A C74 H74B 107.1 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
O73 C72 C71 116(2) . . ?
O73 C72 H72A 108.3 . . ?
O73 C72 H72B 108.3 . . ?
C71 C72 H72A 108.3 . . ?
C71 C72 H72B 108.3 . . ?
H72A C72 H72B 107.4 . . ?

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
B1 P1 C11 C12 52.2(9) . . . . ?
B1 P1 C11 C13 175.2(7) . . . . ?
B1 P1 C11 C14 -66.7(8) . . . . ?
B1 P1 C21 C22 163.0(8) . . . . ?
B1 P1 C21 C23 -68.9(8) . . . . ?
B1 P1 C21 C24 44.4(8) . . . . ?
B2 P1 C11 C12 167.7(8) . . . . ?
B2 P1 C11 C13 -69.3(8) . . . . ?
B2 P1 C11 C14 48.8(9) . . . . ?
B2 P1 C21 C22 47.4(9) . . . . ?
B2 P1 C21 C23 175.5(7) . . . . ?
B2 P1 C21 C24 -71.2(8) . . . . ?
B3 P2 C31 C32 55.6(8) . . . . ?
B3 P2 C31 C33 -71.7(8) . . . . ?
B3 P2 C31 C34 170.4(6) . . . . ?
B3 P2 C41 C42 57.9(8) . . . . ?
B3 P2 C41 C43 -177.3(7) . . . . ?
B3 P2 C41 C44 -58.2(9) . . . . ?
B4 P2 C31 C32 -58.6(8) . . . . ?
B4 P2 C31 C33 174.2(7) . . . . ?
B4 P2 C31 C34 56.2(7) . . . . ?
B4 P2 C41 C42 172.2(7) . . . . ?
B4 P2 C41 C43 -63.0(8) . . . . ?
B4 P2 C41 C44 56.0(9) . . . . ?
B5 P3 C51 C52 51.0(7) . . . . ?
B5 P3 C51 C53 166.8(8) . . . . ?
B5 P3 C51 C54 -69.3(9) . . . . ?
B5 P3 C61 C62 174.9(7) . . . . ?
B5 P3 C61 C63 -67.8(6) . . . . ?
B5 P3 C61 C64 49.9(8) . . . . ?
B6 P3 C51 C52 -68.1(7) . . . . ?
B6 P3 C51 C53 47.8(9) . . . . ?
B6 P3 C51 C54 171.6(7) . . . . ?
B6 P3 C61 C62 -68.2(8) . . . . ?
B6 P3 C61 C63 49.0(6) . . . . ?
B6 P3 C61 C64 166.8(7) . . . . ?
C11 P1 C21 C22 -74.5(9) . . . . ?
C11 P1 C21 C23 53.6(9) . . . . ?
C11 P1 C21 C24 166.9(7) . . . . ?
C21 P1 C11 C12 -71.3(9) . . . . ?
C21 P1 C11 C13 51.8(9) . . . . ?
C21 P1 C11 C14 169.8(7) . . . . ?
C31 P2 C41 C42 -64.1(8) . . . . ?
C31 P2 C41 C43 60.7(9) . . . . ?
C31 P2 C41 C44 179.8(8) . . . . ?
C41 P2 C31 C32 177.3(7) . . . . ?
C41 P2 C31 C33 50.0(9) . . . . ?
C41 P2 C31 C34 -67.9(8) . . . . ?
C51 P3 C61 C62 52.6(8) . . . . ?
C51 P3 C61 C63 169.8(6) . . . . ?
C51 P3 C61 C64 -72.4(8) . . . . ?
C61 P3 C51 C52 171.8(5) . . . . ?
C61 P3 C51 C53 -72.4(8) . . . . ?
C61 P3 C51 C54 51.5(9) . . . . ?
C74 O73 C72 C71 -178(2) . . . . ?
C72 O73 C74 C75 177(2) . . . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
