# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Ndcomplex3
_database_code_depnum_ccdc_archive 'CCDC 1874741'
_audit_update_record             
;
2018-10-23 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H128 B4 Na Nd O8'
_chemical_formula_weight         1236.13

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'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2257(11)
_cell_length_b                   11.2958(11)
_cell_length_c                   14.3024(14)
_cell_angle_alpha                77.2071(13)
_cell_angle_beta                 80.0236(14)
_cell_angle_gamma                79.6023(13)
_cell_volume                     1722.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8685
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.40

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             667
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.808
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.6789
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS Ver.2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10024
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.474
_diffrn_reflns_theta_max         27.405
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             7558
_reflns_number_gt                7546
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²+2.4497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7558
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.500000 0.500000 -0.500000 0.02066(7) Uani 1 2 d S . P A .
B1 B 0.5456(3) 0.5142(3) -0.7056(2) 0.0293(6) Uani 1 1 d . . . . .
H1 H 0.565(7) 0.556(7) -0.665(5) 0.13(3) Uiso 1 1 d . . . . .
H2 H 0.485(6) 0.475(6) -0.650(5) 0.12(2) Uiso 1 1 d . . . . .
C1 C 0.5642(6) 0.4104(5) -0.7666(4) 0.0311(13) Uani 0.488(4) 1 d . . P A 1
H3 H 0.554292 0.331646 -0.719614 0.037 Uiso 0.488(4) 1 calc R U P A 1
C2 C 0.6927(8) 0.3922(6) -0.8260(5) 0.0385(15) Uani 0.488(4) 1 d . . P A 1
H4 H 0.752901 0.356658 -0.780532 0.046 Uiso 0.488(4) 1 calc R U P A 1
H5 H 0.693777 0.331511 -0.866753 0.046 Uiso 0.488(4) 1 calc R U P A 1
C3 C 0.7340(6) 0.5077(7) -0.8911(5) 0.0434(16) Uani 0.488(4) 1 d . . P A 1
H6 H 0.693041 0.526920 -0.949826 0.052 Uiso 0.488(4) 1 calc R U P A 1
H7 H 0.823129 0.490884 -0.912006 0.052 Uiso 0.488(4) 1 calc R U P A 1
C4 C 0.7068(9) 0.6222(8) -0.8432(6) 0.041(2) Uani 0.488(4) 1 d . . P A 1
H8 H 0.768324 0.614846 -0.799508 0.049 Uiso 0.488(4) 1 calc R U P A 1
H9 H 0.716558 0.696067 -0.894435 0.049 Uiso 0.488(4) 1 calc R U P A 1
C5 C 0.5792(5) 0.6409(5) -0.7852(4) 0.0290(12) Uani 0.488(4) 1 d . . P A 1
H10 H 0.574525 0.708542 -0.749289 0.035 Uiso 0.488(4) 1 calc R U P A 1
C6 C 0.4156(9) 0.4621(14) -0.8256(12) 0.032(2) Uani 0.488(4) 1 d . . P A 1
H11 H 0.399603 0.400226 -0.859417 0.039 Uiso 0.488(4) 1 calc R U P A 1
H12 H 0.343470 0.482516 -0.778179 0.039 Uiso 0.488(4) 1 calc R U P A 1
C7 C 0.4531(7) 0.5745(7) -0.8952(5) 0.0468(18) Uani 0.488(4) 1 d . . P A 1
H13 H 0.530043 0.549924 -0.936394 0.056 Uiso 0.488(4) 1 calc R U P A 1
H14 H 0.389485 0.608157 -0.937971 0.056 Uiso 0.488(4) 1 calc R U P A 1
C8 C 0.472(3) 0.672(3) -0.848(2) 0.044(5) Uani 0.488(4) 1 d . . P A 1
H15 H 0.394935 0.695148 -0.805755 0.052 Uiso 0.488(4) 1 calc R U P A 1
H16 H 0.486177 0.745505 -0.898735 0.052 Uiso 0.488(4) 1 calc R U P A 1
C9 C 0.6597(5) 0.4553(5) -0.7629(4) 0.0300(12) Uani 0.512(4) 1 d . . P A 2
H17 H 0.720893 0.419130 -0.717317 0.036 Uiso 0.512(4) 1 calc R U P A 2
C10 C 0.7134(6) 0.5610(10) -0.8398(5) 0.0392(18) Uani 0.512(4) 1 d . . P A 2
H18 H 0.740407 0.616336 -0.805472 0.047 Uiso 0.512(4) 1 calc R U P A 2
H19 H 0.786591 0.524735 -0.879187 0.047 Uiso 0.512(4) 1 calc R U P A 2
C11 C 0.6248(7) 0.6376(7) -0.9080(4) 0.0465(16) Uani 0.512(4) 1 d . . P A 2
H20 H 0.659619 0.712098 -0.943619 0.056 Uiso 0.512(4) 1 calc R U P A 2
H21 H 0.617308 0.589436 -0.956203 0.056 Uiso 0.512(4) 1 calc R U P A 2
C12 C 0.498(2) 0.676(2) -0.857(2) 0.037(4) Uani 0.512(4) 1 d . . P A 2
H22 H 0.442991 0.711661 -0.906207 0.044 Uiso 0.512(4) 1 calc R U P A 2
H23 H 0.502748 0.741454 -0.822047 0.044 Uiso 0.512(4) 1 calc R U P A 2
C13 C 0.4412(5) 0.5695(5) -0.7830(4) 0.0275(11) Uani 0.512(4) 1 d . . P A 2
H24 H 0.356347 0.593789 -0.751187 0.033 Uiso 0.512(4) 1 calc R U P A 2
C14 C 0.6338(6) 0.3518(7) -0.8058(5) 0.0376(14) Uani 0.512(4) 1 d . . P A 2
H25 H 0.614182 0.283299 -0.751898 0.045 Uiso 0.512(4) 1 calc R U P A 2
H26 H 0.709633 0.321502 -0.845642 0.045 Uiso 0.512(4) 1 calc R U P A 2
C15 C 0.5295(6) 0.3843(6) -0.8687(5) 0.0398(15) Uani 0.512(4) 1 d . . P A 2
H27 H 0.558009 0.425622 -0.935361 0.048 Uiso 0.512(4) 1 calc R U P A 2
H28 H 0.496164 0.309999 -0.871587 0.048 Uiso 0.512(4) 1 calc R U P A 2
C16 C 0.4587(11) 0.4485(15) -0.8300(11) 0.047(3) Uani 0.512(4) 1 d . . P A 2
H29 H 0.422153 0.389804 -0.775122 0.056 Uiso 0.512(4) 1 calc R U P A 2
H30 H 0.396763 0.472985 -0.874917 0.056 Uiso 0.512(4) 1 calc R U P A 2
B2 B 0.6465(3) 0.2644(3) -0.4720(2) 0.0332(7) Uani 1 1 d . . . . .
H31 H 0.532(6) 0.307(7) -0.489(5) 0.13(2) Uiso 1 1 d . . . . .
H32 H 0.661(6) 0.356(6) -0.497(5) 0.12(2) Uiso 1 1 d . . . . .
C17 C 0.7320(5) 0.2098(6) -0.3955(4) 0.0435(15) Uani 0.576(5) 1 d . . P A 1
H33 H 0.734502 0.275788 -0.359709 0.052 Uiso 0.576(5) 1 calc R U P A 1
C18 C 0.8653(4) 0.1860(5) -0.4597(4) 0.0358(12) Uani 0.576(5) 1 d . . P A 1
H34 H 0.887372 0.265500 -0.497597 0.043 Uiso 0.576(5) 1 calc R U P A 1
H35 H 0.927329 0.150185 -0.415827 0.043 Uiso 0.576(5) 1 calc R U P A 1
C19 C 0.8675(6) 0.0997(7) -0.5289(5) 0.0582(19) Uani 0.576(5) 1 d . . P A 1
H36 H 0.945361 0.100358 -0.573678 0.070 Uiso 0.576(5) 1 calc R U P A 1
H37 H 0.866896 0.015240 -0.490604 0.070 Uiso 0.576(5) 1 calc R U P A 1
C20 C 0.7623(6) 0.1305(6) -0.5887(4) 0.0323(12) Uani 0.576(5) 1 d . . P A 1
H38 H 0.764729 0.062917 -0.623155 0.039 Uiso 0.576(5) 1 calc R U P A 1
H39 H 0.773237 0.205910 -0.638068 0.039 Uiso 0.576(5) 1 calc R U P A 1
C21 C 0.6345(5) 0.1505(5) -0.5259(4) 0.0412(13) Uani 0.576(5) 1 d . . P A 1
H40 H 0.569437 0.178397 -0.569029 0.049 Uiso 0.576(5) 1 calc R U P A 1
C22 C 0.7019(5) 0.1014(5) -0.3228(3) 0.0391(14) Uani 0.576(5) 1 d . . P A 1
H41 H 0.629185 0.126706 -0.277684 0.047 Uiso 0.576(5) 1 calc R U P A 1
H42 H 0.770805 0.070058 -0.284878 0.047 Uiso 0.576(5) 1 calc R U P A 1
C23 C 0.6752(8) -0.0059(7) -0.3661(6) 0.064(2) Uani 0.576(5) 1 d . . P A 1
H43 H 0.753711 -0.053393 -0.389174 0.077 Uiso 0.576(5) 1 calc R U P A 1
H44 H 0.630213 -0.061971 -0.314477 0.077 Uiso 0.576(5) 1 calc R U P A 1
C24 C 0.6014(5) 0.0404(4) -0.4486(4) 0.0344(12) Uani 0.576(5) 1 d . . P A 1
H45 H 0.515146 0.061167 -0.420326 0.041 Uiso 0.576(5) 1 calc R U P A 1
H46 H 0.604861 -0.028619 -0.481685 0.041 Uiso 0.576(5) 1 calc R U P A 1
C25 C 0.6568(10) 0.1626(10) -0.3782(8) 0.060(2) Uiso 0.424(5) 1 d . . P A 2
H47 H 0.592250 0.188322 -0.325950 0.072 Uiso 0.424(5) 1 calc R U P A 2
C26 C 0.6386(12) 0.0478(13) -0.3907(10) 0.066(3) Uiso 0.424(5) 1 d . . P A 2
H48 H 0.550063 0.049941 -0.390959 0.079 Uiso 0.424(5) 1 calc R U P A 2
H49 H 0.662344 -0.014560 -0.333961 0.079 Uiso 0.424(5) 1 calc R U P A 2
C27 C 0.7147(10) 0.0015(10) -0.4912(8) 0.063(3) Uiso 0.424(5) 1 d . . P A 2
H50 H 0.793757 -0.047780 -0.475865 0.076 Uiso 0.424(5) 1 calc R U P A 2
H51 H 0.667038 -0.052880 -0.510127 0.076 Uiso 0.424(5) 1 calc R U P A 2
C28 C 0.7381(8) 0.0966(9) -0.5706(7) 0.033(2) Uiso 0.424(5) 1 d . . P A 2
H52 H 0.665015 0.119447 -0.604554 0.040 Uiso 0.424(5) 1 calc R U P A 2
H53 H 0.806395 0.063448 -0.615968 0.040 Uiso 0.424(5) 1 calc R U P A 2
C29 C 0.7712(6) 0.2190(6) -0.5497(5) 0.0278(13) Uiso 0.424(5) 1 d . . P A 2
H54 H 0.772198 0.281573 -0.611308 0.033 Uiso 0.424(5) 1 calc R U P A 2
C30 C 0.7947(11) 0.1579(12) -0.3441(9) 0.070(3) Uiso 0.424(5) 1 d . . P A 2
H55 H 0.799819 0.239001 -0.330631 0.084 Uiso 0.424(5) 1 calc R U P A 2
H56 H 0.801747 0.096537 -0.283334 0.084 Uiso 0.424(5) 1 calc R U P A 2
C31 C 0.8962(10) 0.1270(11) -0.4165(8) 0.059(2) Uiso 0.424(5) 1 d . . P A 2
H57 H 0.901242 0.039221 -0.418636 0.071 Uiso 0.424(5) 1 calc R U P A 2
H58 H 0.972544 0.136867 -0.395212 0.071 Uiso 0.424(5) 1 calc R U P A 2
C32 C 0.8914(8) 0.2010(9) -0.5185(7) 0.0464(19) Uiso 0.424(5) 1 d . . P A 2
H59 H 0.915332 0.282199 -0.522112 0.056 Uiso 0.424(5) 1 calc R U P A 2
H60 H 0.951954 0.158464 -0.563868 0.056 Uiso 0.424(5) 1 calc R U P A 2
O1 O 0.31658(18) 0.4028(2) -0.49190(14) 0.0330(4) Uani 1 1 d . . . . .
C33 C 0.2237(5) 0.4382(6) -0.5596(4) 0.0479(14) Uani 0.637(6) 1 d . . P A 1
H61 H 0.161414 0.506212 -0.541280 0.057 Uiso 0.637(6) 1 calc R U P A 1
H62 H 0.262989 0.465079 -0.626716 0.057 Uiso 0.637(6) 1 calc R U P A 1
C34 C 0.1683(4) 0.3310(4) -0.5525(3) 0.0616(11) Uani 1 1 d . . . . .
H63 H 0.220851 0.273056 -0.590515 0.074 Uiso 0.637(6) 1 calc R U P A 1
H64 H 0.087110 0.353048 -0.575007 0.074 Uiso 0.637(6) 1 calc R U P A 1
H65 H 0.138564 0.371461 -0.614731 0.074 Uiso 0.363(6) 1 calc R U P A 2
H66 H 0.148365 0.246323 -0.534255 0.074 Uiso 0.363(6) 1 calc R U P A 2
C35 C 0.1570(8) 0.2778(11) -0.4461(5) 0.094(4) Uani 0.637(6) 1 d . . P A 1
H67 H 0.087513 0.323649 -0.409765 0.113 Uiso 0.637(6) 1 calc R U P A 1
H68 H 0.146356 0.190217 -0.432912 0.113 Uiso 0.637(6) 1 calc R U P A 1
C36 C 0.2762(6) 0.2925(6) -0.4206(4) 0.0530(16) Uani 0.637(6) 1 d . . P A 1
H69 H 0.337158 0.218356 -0.426349 0.064 Uiso 0.637(6) 1 calc R U P A 1
H70 H 0.266009 0.306114 -0.353499 0.064 Uiso 0.637(6) 1 calc R U P A 1
C37 C 0.3102(8) 0.3315(9) -0.5590(7) 0.043(2) Uiso 0.363(6) 1 d . . P A 2
H71 H 0.354005 0.247273 -0.541169 0.051 Uiso 0.363(6) 1 calc R U P A 2
H72 H 0.345300 0.369000 -0.625024 0.051 Uiso 0.363(6) 1 calc R U P A 2
C38 C 0.1185(16) 0.3972(17) -0.4806(13) 0.087(5) Uiso 0.363(6) 1 d . . P A 2
H73 H 0.059724 0.350655 -0.433527 0.105 Uiso 0.363(6) 1 calc R U P A 2
H74 H 0.072486 0.475919 -0.510122 0.105 Uiso 0.363(6) 1 calc R U P A 2
C39 C 0.2111(8) 0.4235(9) -0.4276(7) 0.042(2) Uiso 0.363(6) 1 d . . P A 2
H75 H 0.194581 0.509348 -0.417839 0.050 Uiso 0.363(6) 1 calc R U P A 2
H76 H 0.215143 0.366819 -0.364281 0.050 Uiso 0.363(6) 1 calc R U P A 2
NA1 Na 0.000000 0.000000 0.000000 0.0281(3) Uani 1 2 d S . P B .
O2 O 0.2043(2) -0.0141(2) -0.08434(16) 0.0427(5) Uani 1 1 d . . . . .
C40 C 0.3078(3) -0.0883(4) -0.0434(3) 0.0536(9) Uani 1 1 d . . . . .
H77 H 0.309392 -0.175899 -0.044573 0.064 Uiso 1 1 calc R U . . .
H78 H 0.305234 -0.079855 0.024421 0.064 Uiso 1 1 calc R U . . .
C41 C 0.4177(4) -0.0404(7) -0.1062(5) 0.099(2) Uani 1 1 d . . . . .
H79 H 0.439417 0.028452 -0.083364 0.119 Uiso 1 1 calc R U . . .
H80 H 0.489248 -0.105948 -0.108052 0.119 Uiso 1 1 calc R U . . .
C42 C 0.3746(5) 0.0015(8) -0.2026(4) 0.113(3) Uani 1 1 d . . . . .
H81 H 0.380822 -0.068081 -0.235723 0.136 Uiso 1 1 calc R U . . .
H82 H 0.421769 0.064195 -0.244601 0.136 Uiso 1 1 calc R U . . .
C43 C 0.2444(4) 0.0546(5) -0.1770(3) 0.0623(11) Uani 1 1 d . . . . .
H83 H 0.237839 0.142490 -0.174560 0.075 Uiso 1 1 calc R U . . .
H84 H 0.194399 0.047091 -0.225453 0.075 Uiso 1 1 calc R U . . .
O3 O -0.0495(3) 0.2004(2) -0.0937(2) 0.0527(6) Uani 1 1 d . . . . .
C44 C -0.0927(7) 0.2263(7) -0.1854(5) 0.067(2) Uani 0.716(11) 1 d . . P B 1
H85 H -0.179046 0.212959 -0.176742 0.081 Uiso 0.716(11) 1 calc R U P B 1
H86 H -0.043261 0.171183 -0.227390 0.081 Uiso 0.716(11) 1 calc R U P B 1
C45 C -0.0823(16) 0.3515(10) -0.2290(10) 0.132(6) Uani 0.716(11) 1 d . . P B 1
H87 H -0.155255 0.391150 -0.260510 0.158 Uiso 0.716(11) 1 calc R U P B 1
H88 H -0.008843 0.356460 -0.278472 0.158 Uiso 0.716(11) 1 calc R U P B 1
C46 C -0.0725(11) 0.4115(9) -0.1515(14) 0.109(6) Uani 0.716(11) 1 d . . P B 1
H89 H -0.150367 0.464068 -0.134421 0.130 Uiso 0.716(11) 1 calc R U P B 1
H90 H -0.006558 0.463221 -0.171418 0.130 Uiso 0.716(11) 1 calc R U P B 1
C47 C -0.0433(7) 0.3095(5) -0.0657(6) 0.074(2) Uani 0.716(11) 1 d . . P B 1
H91 H 0.039509 0.309568 -0.050580 0.089 Uiso 0.716(11) 1 calc R U P B 1
H92 H -0.103486 0.320158 -0.007656 0.089 Uiso 0.716(11) 1 calc R U P B 1
C48 C -0.012(2) 0.2608(16) -0.1897(11) 0.069(5) Uani 0.284(11) 1 d . . P B 2
H93 H -0.045082 0.227927 -0.236660 0.083 Uiso 0.284(11) 1 calc R U P B 2
H94 H 0.078819 0.247573 -0.204131 0.083 Uiso 0.284(11) 1 calc R U P B 2
C49 C -0.057(2) 0.3924(18) -0.1967(11) 0.041(5) Uani 0.284(11) 1 d . . P B 2
H95 H -0.133625 0.414228 -0.226784 0.049 Uiso 0.284(11) 1 calc R U P B 2
H96 H 0.004016 0.441978 -0.236913 0.049 Uiso 0.284(11) 1 calc R U P B 2
C50 C -0.0824(17) 0.4172(19) -0.0933(11) 0.039(3) Uani 0.284(11) 1 d . . P B 2
H97 H -0.006999 0.427470 -0.070787 0.047 Uiso 0.284(11) 1 calc R U P B 2
H98 H -0.145174 0.490001 -0.087270 0.047 Uiso 0.284(11) 1 calc R U P B 2
C51 C -0.1284(12) 0.3004(10) -0.0407(9) 0.040(3) Uani 0.284(11) 1 d . . P B 2
H99 H -0.216266 0.304901 -0.044922 0.048 Uiso 0.284(11) 1 calc R U P B 2
H100 H -0.116866 0.283027 0.028372 0.048 Uiso 0.284(11) 1 calc R U P B 2
O4 O -0.0684(2) -0.0936(2) -0.11414(16) 0.0395(5) Uani 1 1 d . . . . .
C52 C -0.1827(4) -0.1380(4) -0.1016(3) 0.0615(11) Uani 1 1 d . . . . .
H101 H -0.247014 -0.070698 -0.124420 0.074 Uiso 1 1 calc R U . . .
H102 H -0.207830 -0.171884 -0.032367 0.074 Uiso 1 1 calc R U . . .
C53 C -0.1638(5) -0.2357(5) -0.1598(5) 0.0850(17) Uani 1 1 d . . . . .
H103 H -0.173485 -0.315964 -0.116664 0.102 Uiso 1 1 calc R U . . .
H104 H -0.224978 -0.217174 -0.205224 0.102 Uiso 1 1 calc R U . . .
C54 C -0.0430(6) -0.2401(6) -0.2125(4) 0.098(2) Uani 1 1 d . . . . .
H105 H -0.045491 -0.234706 -0.282234 0.117 Uiso 1 1 calc R U . . .
H106 H 0.008853 -0.317544 -0.187883 0.117 Uiso 1 1 calc R U . . .
C55 C 0.0064(4) -0.1313(4) -0.1973(3) 0.0536(9) Uani 1 1 d . . . . .
H107 H 0.092778 -0.154607 -0.185853 0.064 Uiso 1 1 calc R U . . .
H108 H 0.001691 -0.063938 -0.254690 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
ND1 O1 2.477(2) . ?
ND1 O1 2.477(2) 2_664 ?
ND1 B2 2.851(3) 2_664 ?
ND1 B2 2.851(3) . ?
ND1 B1 2.870(3) . ?
ND1 B1 2.870(3) 2_664 ?
ND1 H1 2.32(7) . ?
ND1 H2 2.26(7) . ?
ND1 H31 2.12(7) . ?
ND1 H32 2.20(7) . ?
B1 C9 1.525(6) . ?
B1 C1 1.575(6) . ?
B1 C5 1.677(6) . ?
B1 C13 1.693(6) . ?
B1 H1 0.90(8) . ?
B1 H2 1.03(7) . ?
C1 C2 1.546(9) . ?
C1 C6 1.938(12) . ?
C1 H3 1.0000 . ?
C2 C3 1.522(10) . ?
C2 H4 0.9900 . ?
C2 H5 0.9900 . ?
C3 C4 1.554(10) . ?
C3 H6 0.9900 . ?
C3 H7 0.9900 . ?
C4 C5 1.529(10) . ?
C4 H8 0.9900 . ?
C4 H9 0.9900 . ?
C5 C8 1.57(3) . ?
C5 H10 1.0000 . ?
C6 C7 1.505(18) . ?
C6 H11 0.9900 . ?
C6 H12 0.9900 . ?
C7 C8 1.48(3) . ?
C7 H13 0.9900 . ?
C7 H14 0.9900 . ?
C8 H15 0.9900 . ?
C8 H16 0.9900 . ?
C9 C14 1.526(9) . ?
C9 C10 1.565(10) . ?
C9 H17 1.0000 . ?
C10 C11 1.530(11) . ?
C10 H18 0.9900 . ?
C10 H19 0.9900 . ?
C11 C12 1.52(3) . ?
C11 H20 0.9900 . ?
C11 H21 0.9900 . ?
C12 C13 1.57(3) . ?
C12 H22 0.9900 . ?
C12 H23 0.9900 . ?
C13 C16 1.619(17) . ?
C13 H24 1.0000 . ?
C14 C15 1.542(8) . ?
C14 H25 0.9900 . ?
C14 H26 0.9900 . ?
C15 C16 1.132(16) . ?
C15 H27 0.9900 . ?
C15 H28 0.9900 . ?
C16 H29 0.9900 . ?
C16 H30 0.9900 . ?
B2 C17 1.533(6) . ?
B2 C25 1.568(11) . ?
B2 C21 1.675(7) . ?
B2 C29 1.705(7) . ?
B2 H31 1.34(7) . ?
B2 H32 1.05(7) . ?
C17 C22 1.469(9) . ?
C17 C18 1.626(8) . ?
C17 H33 1.0000 . ?
C18 C19 1.530(10) . ?
C18 H34 0.9900 . ?
C18 H35 0.9900 . ?
C19 C20 1.523(9) . ?
C19 H36 0.9900 . ?
C19 H37 0.9900 . ?
C20 C21 1.563(8) . ?
C20 H38 0.9900 . ?
C20 H39 0.9900 . ?
C21 C24 1.524(7) . ?
C21 H40 1.0000 . ?
C22 C23 1.571(11) . ?
C22 H41 0.9900 . ?
C22 H42 0.9900 . ?
C23 C24 1.504(10) . ?
C23 H43 0.9900 . ?
C23 H44 0.9900 . ?
C24 H45 0.9900 . ?
C24 H46 0.9900 . ?
C25 C26 1.403(17) . ?
C25 C30 1.690(16) . ?
C25 H47 1.0000 . ?
C26 C27 1.678(17) . ?
C26 H48 0.9900 . ?
C26 H49 0.9900 . ?
C27 C28 1.404(14) . ?
C27 H50 0.9900 . ?
C27 H51 0.9900 . ?
C28 C29 1.597(11) . ?
C28 H52 0.9900 . ?
C28 H53 0.9900 . ?
C29 C32 1.460(11) . ?
C29 H54 1.0000 . ?
C30 C31 1.450(15) . ?
C30 H55 0.9900 . ?
C30 H56 0.9900 . ?
C31 C32 1.516(14) . ?
C31 H57 0.9900 . ?
C31 H58 0.9900 . ?
C32 H59 0.9900 . ?
C32 H60 0.9900 . ?
O1 C39 1.385(9) . ?
O1 C37 1.401(10) . ?
O1 C33 1.488(5) . ?
O1 C36 1.510(5) . ?
C33 C34 1.434(7) . ?
C33 H61 0.9900 . ?
C33 H62 0.9900 . ?
C34 C38 1.385(17) . ?
C34 C35 1.500(8) . ?
C34 C37 1.581(10) . ?
C34 H63 0.9900 . ?
C34 H64 0.9900 . ?
C34 H65 0.9900 . ?
C34 H66 0.9900 . ?
C35 C36 1.491(8) . ?
C35 H67 0.9900 . ?
C35 H68 0.9900 . ?
C36 H69 0.9900 . ?
C36 H70 0.9900 . ?
C37 H71 0.9900 . ?
C37 H72 0.9900 . ?
C38 C39 1.493(19) . ?
C38 H73 0.9900 . ?
C38 H74 0.9900 . ?
C39 H75 0.9900 . ?
C39 H76 0.9900 . ?
NA1 O3 2.385(2) 2 ?
NA1 O3 2.385(2) . ?
NA1 O2 2.395(2) . ?
NA1 O2 2.395(2) 2 ?
NA1 O4 2.422(2) . ?
NA1 O4 2.422(2) 2 ?
O2 C43 1.423(4) . ?
O2 C40 1.436(4) . ?
C40 C41 1.505(7) . ?
C40 H77 0.9900 . ?
C40 H78 0.9900 . ?
C41 C42 1.490(9) . ?
C41 H79 0.9900 . ?
C41 H80 0.9900 . ?
C42 C43 1.491(7) . ?
C42 H81 0.9900 . ?
C42 H82 0.9900 . ?
C43 H83 0.9900 . ?
C43 H84 0.9900 . ?
O3 C47 1.394(6) . ?
O3 C48 1.421(16) . ?
O3 C44 1.429(7) . ?
O3 C51 1.556(12) . ?
C44 C45 1.431(12) . ?
C44 H85 0.9900 . ?
C44 H86 0.9900 . ?
C45 C46 1.449(17) . ?
C45 H87 0.9900 . ?
C45 H88 0.9900 . ?
C46 C47 1.523(15) . ?
C46 H89 0.9900 . ?
C46 H90 0.9900 . ?
C47 H91 0.9900 . ?
C47 H92 0.9900 . ?
C48 C49 1.47(2) . ?
C48 H93 0.9900 . ?
C48 H94 0.9900 . ?
C49 C50 1.54(2) . ?
C49 H95 0.9900 . ?
C49 H96 0.9900 . ?
C50 C51 1.50(2) . ?
C50 H97 0.9900 . ?
C50 H98 0.9900 . ?
C51 H99 0.9900 . ?
C51 H100 0.9900 . ?
O4 C52 1.428(4) . ?
O4 C55 1.431(4) . ?
C52 C53 1.490(6) . ?
C52 H101 0.9900 . ?
C52 H102 0.9900 . ?
C53 C54 1.430(8) . ?
C53 H103 0.9900 . ?
C53 H104 0.9900 . ?
C54 C55 1.508(6) . ?
C54 H105 0.9900 . ?
C54 H106 0.9900 . ?
C55 H107 0.9900 . ?
C55 H108 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
O1 ND1 O1 180.00(8) . 2_664 ?
O1 ND1 B2 89.75(9) . 2_664 ?
O1 ND1 B2 90.25(9) 2_664 2_664 ?
O1 ND1 B2 90.25(9) . . ?
O1 ND1 B2 89.75(9) 2_664 . ?
B2 ND1 B2 180.0 2_664 . ?
O1 ND1 B1 89.63(8) . . ?
O1 ND1 B1 90.37(8) 2_664 . ?
B2 ND1 B1 89.89(9) 2_664 . ?
B2 ND1 B1 90.11(9) . . ?
O1 ND1 B1 90.37(8) . 2_664 ?
O1 ND1 B1 89.63(8) 2_664 2_664 ?
B2 ND1 B1 90.11(9) 2_664 2_664 ?
B2 ND1 B1 89.89(9) . 2_664 ?
B1 ND1 B1 180.0 . 2_664 ?
O1 ND1 H1 104.1(19) . . ?
O1 ND1 H1 75.9(19) 2_664 . ?
B2 ND1 H1 83.3(18) 2_664 . ?
B2 ND1 H1 96.7(18) . . ?
B1 ND1 H1 16.0(19) . . ?
B1 ND1 H1 164.0(19) 2_664 . ?
O1 ND1 H2 71.0(18) . . ?
O1 ND1 H2 109.0(18) 2_664 . ?
B2 ND1 H2 92.0(17) 2_664 . ?
B2 ND1 H2 88.0(17) . . ?
B1 ND1 H2 18.8(18) . . ?
B1 ND1 H2 161.2(18) 2_664 . ?
H1 ND1 H2 34(2) . . ?
O1 ND1 H31 64.3(19) . . ?
O1 ND1 H31 115.7(19) 2_664 . ?
B2 ND1 H31 153.7(19) 2_664 . ?
B2 ND1 H31 26.3(19) . . ?
B1 ND1 H31 85.8(19) . . ?
B1 ND1 H31 94.2(19) 2_664 . ?
H1 ND1 H31 98(3) . . ?
H2 ND1 H31 76(3) . . ?
O1 ND1 H32 108.4(18) . . ?
O1 ND1 H32 71.6(18) 2_664 . ?
B2 ND1 H32 161.0(18) 2_664 . ?
B2 ND1 H32 19.0(18) . . ?
B1 ND1 H32 84.7(17) . . ?
B1 ND1 H32 95.3(17) 2_664 . ?
H1 ND1 H32 87(2) . . ?
H2 ND1 H32 89(2) . . ?
H31 ND1 H32 44(2) . . ?
C1 B1 C5 105.6(3) . . ?
C9 B1 C13 107.0(3) . . ?
C9 B1 ND1 126.7(3) . . ?
C1 B1 ND1 130.4(3) . . ?
C5 B1 ND1 123.4(2) . . ?
C13 B1 ND1 125.6(2) . . ?
C9 B1 H1 112(5) . . ?
C1 B1 H1 156(5) . . ?
C5 B1 H1 81(5) . . ?
C13 B1 H1 125(5) . . ?
ND1 B1 H1 45(5) . . ?
C9 B1 H2 130(4) . . ?
C1 B1 H2 97(4) . . ?
C5 B1 H2 147(4) . . ?
C13 B1 H2 95(4) . . ?
ND1 B1 H2 45(4) . . ?
H1 B1 H2 89(5) . . ?
C2 C1 B1 113.8(5) . . ?
C2 C1 C6 123.0(6) . . ?
B1 C1 C6 97.6(5) . . ?
C2 C1 H3 107.1 . . ?
B1 C1 H3 107.1 . . ?
C6 C1 H3 107.1 . . ?
C3 C2 C1 115.4(5) . . ?
C3 C2 H4 108.4 . . ?
C1 C2 H4 108.4 . . ?
C3 C2 H5 108.4 . . ?
C1 C2 H5 108.4 . . ?
H4 C2 H5 107.5 . . ?
C2 C3 C4 114.5(5) . . ?
C2 C3 H6 108.6 . . ?
C4 C3 H6 108.6 . . ?
C2 C3 H7 108.6 . . ?
C4 C3 H7 108.6 . . ?
H6 C3 H7 107.6 . . ?
C5 C4 C3 114.6(7) . . ?
C5 C4 H8 108.6 . . ?
C3 C4 H8 108.6 . . ?
C5 C4 H9 108.6 . . ?
C3 C4 H9 108.6 . . ?
H8 C4 H9 107.6 . . ?
C4 C5 C8 114.5(12) . . ?
C4 C5 B1 112.7(5) . . ?
C8 C5 B1 103.0(12) . . ?
C4 C5 H10 108.8 . . ?
C8 C5 H10 108.8 . . ?
B1 C5 H10 108.8 . . ?
C7 C6 C1 97.9(7) . . ?
C7 C6 H11 112.2 . . ?
C1 C6 H11 112.2 . . ?
C7 C6 H12 112.2 . . ?
C1 C6 H12 112.2 . . ?
H11 C6 H12 109.8 . . ?
C8 C7 C6 114.1(15) . . ?
C8 C7 H13 108.7 . . ?
C6 C7 H13 108.7 . . ?
C8 C7 H14 108.7 . . ?
C6 C7 H14 108.7 . . ?
H13 C7 H14 107.6 . . ?
C7 C8 C5 116(2) . . ?
C7 C8 H15 108.2 . . ?
C5 C8 H15 108.2 . . ?
C7 C8 H16 108.2 . . ?
C5 C8 H16 108.2 . . ?
H15 C8 H16 107.3 . . ?
B1 C9 C14 112.2(5) . . ?
B1 C9 C10 107.0(5) . . ?
C14 C9 C10 114.0(5) . . ?
B1 C9 H17 107.8 . . ?
C14 C9 H17 107.8 . . ?
C10 C9 H17 107.8 . . ?
C11 C10 C9 114.8(5) . . ?
C11 C10 H18 108.6 . . ?
C9 C10 H18 108.6 . . ?
C11 C10 H19 108.6 . . ?
C9 C10 H19 108.6 . . ?
H18 C10 H19 107.5 . . ?
C12 C11 C10 113.8(12) . . ?
C12 C11 H20 108.8 . . ?
C10 C11 H20 108.8 . . ?
C12 C11 H21 108.8 . . ?
C10 C11 H21 108.8 . . ?
H20 C11 H21 107.7 . . ?
C11 C12 C13 114.4(16) . . ?
C11 C12 H22 108.7 . . ?
C13 C12 H22 108.7 . . ?
C11 C12 H23 108.7 . . ?
C13 C12 H23 108.7 . . ?
H22 C12 H23 107.6 . . ?
C12 C13 C16 110.6(11) . . ?
C12 C13 B1 103.9(10) . . ?
C16 C13 B1 96.5(6) . . ?
C12 C13 H24 114.6 . . ?
C16 C13 H24 114.6 . . ?
B1 C13 H24 114.6 . . ?
C9 C14 C15 116.3(5) . . ?
C9 C14 H25 108.2 . . ?
C15 C14 H25 108.2 . . ?
C9 C14 H26 108.2 . . ?
C15 C14 H26 108.2 . . ?
H25 C14 H26 107.4 . . ?
C16 C15 C14 103.4(9) . . ?
C16 C15 H27 111.1 . . ?
C14 C15 H27 111.1 . . ?
C16 C15 H28 111.1 . . ?
C14 C15 H28 111.1 . . ?
H27 C15 H28 109.1 . . ?
C15 C16 C13 142.9(11) . . ?
C15 C16 H29 101.2 . . ?
C13 C16 H29 101.2 . . ?
C15 C16 H30 101.2 . . ?
C13 C16 H30 101.2 . . ?
H29 C16 H30 104.5 . . ?
C17 B2 C21 106.9(3) . . ?
C25 B2 C29 103.2(5) . . ?
C17 B2 ND1 128.0(3) . . ?
C25 B2 ND1 130.2(4) . . ?
C21 B2 ND1 124.3(3) . . ?
C29 B2 ND1 125.0(3) . . ?
C17 B2 H31 147(3) . . ?
C25 B2 H31 114(3) . . ?
C21 B2 H31 85(3) . . ?
C29 B2 H31 129(3) . . ?
ND1 B2 H31 45(3) . . ?
C17 B2 H32 106(4) . . ?
C25 B2 H32 139(4) . . ?
C21 B2 H32 134(4) . . ?
C29 B2 H32 90(4) . . ?
ND1 B2 H32 43(4) . . ?
H31 B2 H32 85(4) . . ?
C22 C17 B2 118.2(5) . . ?
C22 C17 C18 113.1(4) . . ?
B2 C17 C18 103.3(4) . . ?
C22 C17 H33 107.2 . . ?
B2 C17 H33 107.2 . . ?
C18 C17 H33 107.2 . . ?
C19 C18 C17 112.2(5) . . ?
C19 C18 H34 109.2 . . ?
C17 C18 H34 109.2 . . ?
C19 C18 H35 109.2 . . ?
C17 C18 H35 109.2 . . ?
H34 C18 H35 107.9 . . ?
C20 C19 C18 115.3(5) . . ?
C20 C19 H36 108.5 . . ?
C18 C19 H36 108.5 . . ?
C20 C19 H37 108.5 . . ?
C18 C19 H37 108.5 . . ?
H36 C19 H37 107.5 . . ?
C19 C20 C21 112.8(5) . . ?
C19 C20 H38 109.0 . . ?
C21 C20 H38 109.0 . . ?
C19 C20 H39 109.0 . . ?
C21 C20 H39 109.0 . . ?
H38 C20 H39 107.8 . . ?
C24 C21 C20 115.6(5) . . ?
C24 C21 B2 109.1(4) . . ?
C20 C21 B2 102.9(4) . . ?
C24 C21 H40 109.7 . . ?
C20 C21 H40 109.7 . . ?
B2 C21 H40 109.7 . . ?
C17 C22 C23 114.4(5) . . ?
C17 C22 H41 108.7 . . ?
C23 C22 H41 108.7 . . ?
C17 C22 H42 108.7 . . ?
C23 C22 H42 108.7 . . ?
H41 C22 H42 107.6 . . ?
C24 C23 C22 112.2(5) . . ?
C24 C23 H43 109.2 . . ?
C22 C23 H43 109.2 . . ?
C24 C23 H44 109.2 . . ?
C22 C23 H44 109.2 . . ?
H43 C23 H44 107.9 . . ?
C23 C24 C21 119.5(5) . . ?
C23 C24 H45 107.5 . . ?
C21 C24 H45 107.5 . . ?
C23 C24 H46 107.5 . . ?
C21 C24 H46 107.5 . . ?
H45 C24 H46 107.0 . . ?
C26 C25 B2 112.8(9) . . ?
C26 C25 C30 112.3(10) . . ?
B2 C25 C30 107.6(8) . . ?
C26 C25 H47 108.0 . . ?
B2 C25 H47 108.0 . . ?
C30 C25 H47 108.0 . . ?
C25 C26 C27 116.2(10) . . ?
C25 C26 H48 108.2 . . ?
C27 C26 H48 108.2 . . ?
C25 C26 H49 108.2 . . ?
C27 C26 H49 108.2 . . ?
H48 C26 H49 107.4 . . ?
C28 C27 C26 114.9(10) . . ?
C28 C27 H50 108.5 . . ?
C26 C27 H50 108.5 . . ?
C28 C27 H51 108.5 . . ?
C26 C27 H51 108.5 . . ?
H50 C27 H51 107.5 . . ?
C27 C28 C29 117.7(8) . . ?
C27 C28 H52 107.9 . . ?
C29 C28 H52 107.9 . . ?
C27 C28 H53 107.9 . . ?
C29 C28 H53 107.9 . . ?
H52 C28 H53 107.2 . . ?
C32 C29 C28 112.7(6) . . ?
C32 C29 B2 118.1(6) . . ?
C28 C29 B2 102.3(5) . . ?
C32 C29 H54 107.8 . . ?
C28 C29 H54 107.8 . . ?
B2 C29 H54 107.8 . . ?
C31 C30 C25 113.1(10) . . ?
C31 C30 H55 109.0 . . ?
C25 C30 H55 109.0 . . ?
C31 C30 H56 109.0 . . ?
C25 C30 H56 109.0 . . ?
H55 C30 H56 107.8 . . ?
C30 C31 C32 116.4(10) . . ?
C30 C31 H57 108.2 . . ?
C32 C31 H57 108.2 . . ?
C30 C31 H58 108.2 . . ?
C32 C31 H58 108.2 . . ?
H57 C31 H58 107.3 . . ?
C29 C32 C31 113.5(8) . . ?
C29 C32 H59 108.9 . . ?
C31 C32 H59 108.9 . . ?
C29 C32 H60 108.9 . . ?
C31 C32 H60 108.9 . . ?
H59 C32 H60 107.7 . . ?
C39 O1 C37 115.8(6) . . ?
C33 O1 C36 104.4(3) . . ?
C39 O1 ND1 122.9(4) . . ?
C37 O1 ND1 121.0(4) . . ?
C33 O1 ND1 127.2(2) . . ?
C36 O1 ND1 128.4(2) . . ?
C34 C33 O1 106.4(4) . . ?
C34 C33 H61 110.4 . . ?
O1 C33 H61 110.4 . . ?
C34 C33 H62 110.4 . . ?
O1 C33 H62 110.4 . . ?
H61 C33 H62 108.6 . . ?
C33 C34 C35 102.6(5) . . ?
C38 C34 C37 102.9(8) . . ?
C33 C34 H63 111.2 . . ?
C35 C34 H63 111.2 . . ?
C33 C34 H64 111.2 . . ?
C35 C34 H64 111.2 . . ?
H63 C34 H64 109.2 . . ?
C38 C34 H65 111.2 . . ?
C37 C34 H65 111.2 . . ?
C38 C34 H66 111.2 . . ?
C37 C34 H66 111.2 . . ?
H65 C34 H66 109.1 . . ?
C36 C35 C34 102.6(4) . . ?
C36 C35 H67 111.2 . . ?
C34 C35 H67 111.2 . . ?
C36 C35 H68 111.2 . . ?
C34 C35 H68 111.2 . . ?
H67 C35 H68 109.2 . . ?
C35 C36 O1 105.8(5) . . ?
C35 C36 H69 110.6 . . ?
O1 C36 H69 110.6 . . ?
C35 C36 H70 110.6 . . ?
O1 C36 H70 110.6 . . ?
H69 C36 H70 108.7 . . ?
O1 C37 C34 103.3(6) . . ?
O1 C37 H71 111.1 . . ?
C34 C37 H71 111.1 . . ?
O1 C37 H72 111.1 . . ?
C34 C37 H72 111.1 . . ?
H71 C37 H72 109.1 . . ?
C34 C38 C39 113.9(12) . . ?
C34 C38 H73 108.8 . . ?
C39 C38 H73 108.8 . . ?
C34 C38 H74 108.8 . . ?
C39 C38 H74 108.8 . . ?
H73 C38 H74 107.7 . . ?
O1 C39 C38 100.4(9) . . ?
O1 C39 H75 111.7 . . ?
C38 C39 H75 111.7 . . ?
O1 C39 H76 111.7 . . ?
C38 C39 H76 111.7 . . ?
H75 C39 H76 109.5 . . ?
O3 NA1 O3 180.0 2 . ?
O3 NA1 O2 89.61(9) 2 . ?
O3 NA1 O2 90.39(9) . . ?
O3 NA1 O2 90.39(9) 2 2 ?
O3 NA1 O2 89.61(9) . 2 ?
O2 NA1 O2 180.0 . 2 ?
O3 NA1 O4 88.44(9) 2 . ?
O3 NA1 O4 91.56(9) . . ?
O2 NA1 O4 91.86(8) . . ?
O2 NA1 O4 88.13(8) 2 . ?
O3 NA1 O4 91.56(9) 2 2 ?
O3 NA1 O4 88.44(9) . 2 ?
O2 NA1 O4 88.14(8) . 2 ?
O2 NA1 O4 91.86(8) 2 2 ?
O4 NA1 O4 180.0 . 2 ?
C43 O2 C40 109.6(3) . . ?
C43 O2 NA1 126.7(2) . . ?
C40 O2 NA1 123.6(2) . . ?
O2 C40 C41 105.0(4) . . ?
O2 C40 H77 110.7 . . ?
C41 C40 H77 110.7 . . ?
O2 C40 H78 110.7 . . ?
C41 C40 H78 110.7 . . ?
H77 C40 H78 108.8 . . ?
C42 C41 C40 102.3(4) . . ?
C42 C41 H79 111.3 . . ?
C40 C41 H79 111.3 . . ?
C42 C41 H80 111.3 . . ?
C40 C41 H80 111.3 . . ?
H79 C41 H80 109.2 . . ?
C41 C42 C43 102.6(4) . . ?
C41 C42 H81 111.3 . . ?
C43 C42 H81 111.3 . . ?
C41 C42 H82 111.3 . . ?
C43 C42 H82 111.3 . . ?
H81 C42 H82 109.2 . . ?
O2 C43 C42 105.9(4) . . ?
O2 C43 H83 110.6 . . ?
C42 C43 H83 110.6 . . ?
O2 C43 H84 110.6 . . ?
C42 C43 H84 110.6 . . ?
H83 C43 H84 108.7 . . ?
C47 O3 C44 110.1(5) . . ?
C48 O3 C51 106.6(9) . . ?
C47 O3 NA1 124.8(4) . . ?
C48 O3 NA1 135.0(8) . . ?
C44 O3 NA1 125.0(3) . . ?
C51 O3 NA1 117.9(5) . . ?
O3 C44 C45 108.0(9) . . ?
O3 C44 H85 110.1 . . ?
C45 C44 H85 110.1 . . ?
O3 C44 H86 110.1 . . ?
C45 C44 H86 110.1 . . ?
H85 C44 H86 108.4 . . ?
C44 C45 C46 106.4(10) . . ?
C44 C45 H87 110.4 . . ?
C46 C45 H87 110.4 . . ?
C44 C45 H88 110.4 . . ?
C46 C45 H88 110.4 . . ?
H87 C45 H88 108.6 . . ?
C45 C46 C47 106.4(9) . . ?
C45 C46 H89 110.5 . . ?
C47 C46 H89 110.5 . . ?
C45 C46 H90 110.5 . . ?
C47 C46 H90 110.5 . . ?
H89 C46 H90 108.6 . . ?
O3 C47 C46 105.7(8) . . ?
O3 C47 H91 110.6 . . ?
C46 C47 H91 110.6 . . ?
O3 C47 H92 110.6 . . ?
C46 C47 H92 110.6 . . ?
H91 C47 H92 108.7 . . ?
O3 C48 C49 107.6(13) . . ?
O3 C48 H93 110.2 . . ?
C49 C48 H93 110.2 . . ?
O3 C48 H94 110.2 . . ?
C49 C48 H94 110.2 . . ?
H93 C48 H94 108.5 . . ?
C48 C49 C50 107.1(16) . . ?
C48 C49 H95 110.3 . . ?
C50 C49 H95 110.3 . . ?
C48 C49 H96 110.3 . . ?
C50 C49 H96 110.3 . . ?
H95 C49 H96 108.5 . . ?
C51 C50 C49 99.3(16) . . ?
C51 C50 H97 111.9 . . ?
C49 C50 H97 111.9 . . ?
C51 C50 H98 111.9 . . ?
C49 C50 H98 111.9 . . ?
H97 C50 H98 109.6 . . ?
C50 C51 O3 104.3(10) . . ?
C50 C51 H99 110.9 . . ?
O3 C51 H99 110.9 . . ?
C50 C51 H100 110.9 . . ?
O3 C51 H100 110.9 . . ?
H99 C51 H100 108.9 . . ?
C52 O4 C55 108.6(3) . . ?
C52 O4 NA1 125.6(2) . . ?
C55 O4 NA1 125.2(2) . . ?
O4 C52 C53 106.6(3) . . ?
O4 C52 H101 110.4 . . ?
C53 C52 H101 110.4 . . ?
O4 C52 H102 110.4 . . ?
C53 C52 H102 110.4 . . ?
H101 C52 H102 108.6 . . ?
C54 C53 C52 108.3(4) . . ?
C54 C53 H103 110.0 . . ?
C52 C53 H103 110.0 . . ?
C54 C53 H104 110.0 . . ?
C52 C53 H104 110.0 . . ?
H103 C53 H104 108.4 . . ?
C53 C54 C55 106.0(4) . . ?
C53 C54 H105 110.5 . . ?
C55 C54 H105 110.5 . . ?
C53 C54 H106 110.5 . . ?
C55 C54 H106 110.5 . . ?
H105 C54 H106 108.7 . . ?
O4 C55 C54 106.1(3) . . ?
O4 C55 H107 110.5 . . ?
C54 C55 H107 110.5 . . ?
O4 C55 H108 110.5 . . ?
C54 C55 H108 110.5 . . ?
H107 C55 H108 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 B1 C1 C2 55.3(5) . . . . ?
ND1 B1 C1 C2 -116.1(4) . . . . ?
C5 B1 C1 C6 -76.0(6) . . . . ?
ND1 B1 C1 C6 112.6(6) . . . . ?
B1 C1 C2 C3 -52.7(8) . . . . ?
C6 C1 C2 C3 64.6(10) . . . . ?
C1 C2 C3 C4 43.7(10) . . . . ?
C2 C3 C4 C5 -43.9(10) . . . . ?
C3 C4 C5 C8 -66.4(15) . . . . ?
C3 C4 C5 B1 50.9(8) . . . . ?
C1 B1 C5 C4 -55.3(6) . . . . ?
ND1 B1 C5 C4 116.9(5) . . . . ?
C1 B1 C5 C8 68.6(12) . . . . ?
ND1 B1 C5 C8 -119.2(11) . . . . ?
C1 C6 C7 C8 -65.1(15) . . . . ?
C6 C7 C8 C5 65(2) . . . . ?
C4 C5 C8 C7 67(2) . . . . ?
B1 C5 C8 C7 -56(2) . . . . ?
C13 B1 C9 C14 -59.2(5) . . . . ?
ND1 B1 C9 C14 111.6(4) . . . . ?
C13 B1 C9 C10 66.6(5) . . . . ?
ND1 B1 C9 C10 -122.7(4) . . . . ?
B1 C9 C10 C11 -56.9(7) . . . . ?
C14 C9 C10 C11 67.8(8) . . . . ?
C9 C10 C11 C12 46.1(13) . . . . ?
C10 C11 C12 C13 -48.2(19) . . . . ?
C11 C12 C13 C16 -46(2) . . . . ?
C11 C12 C13 B1 56.6(18) . . . . ?
C9 B1 C13 C12 -67.0(10) . . . . ?
ND1 B1 C13 C12 122.1(9) . . . . ?
C9 B1 C13 C16b 46.1(6) . . . . ?
ND1 B1 C13 C16 -124.7(5) . . . . ?
B1 C9 C14 C15 54.1(8) . . . . ?
C10 C9 C14 C15 -67.8(8) . . . . ?
C9 C14 C15 C16 -37.8(12) . . . . ?
C14 C15 C16 C13 49(2) . . . . ?
C12 C13 C16 C15 51(3) . . . . ?
B1 C13 C16 C15 -56(2) . . . . ?
C21 B2 C17 C22 -54.6(5) . . . . ?
ND1 B2 C17 C22 115.5(4) . . . . ?
C21 B2 C17 C18 71.1(5) . . . . ?
ND1 B2 C17 C18 -118.8(4) . . . . ?
C22 C17 C18 C19 70.1(6) . . . . ?
B2 C17 C18 C19 -58.8(6) . . . . ?
C17 C18 C19 C20 48.4(7) . . . . ?
C18 C19 C20 C21 -50.0(8) . . . . ?
C19 C20 C21 C24 -61.0(7) . . . . ?
C19 C20 C21 B2 57.8(6) . . . . ?
C17 B2 C21 C24 51.0(5) . . . . ?
ND1 B2 C21 C24 -119.6(4) . . . . ?
C17 B2 C21 C20 -72.3(5) . . . . ?
ND1 B2 C21 C20 117.1(4) . . . . ?
B2 C17 C22 C23 50.4(7) . . . . ?
C18 C17 C22 C23 -70.4(7) . . . . ?
C17 C22 C23 C24 -40.3(7) . . . . ?
C22 C23 C24 C21 44.3(7) . . . . ?
C20 C21 C24 C23 64.8(7) . . . . ?
B2 C21 C24 C23 -50.6(6) . . . . ?
C29 B2 C25 C26 -67.7(10) . . . . ?
ND1 B2 C25 C26 126.7(8) . . . . ?
C29 B2 C25 C30 56.6(8) . . . . ?
ND1 B2 C25 C30 -108.9(7) . . . . ?
B2 C25 C26 C27 46.9(14) . . . . ?
C30 C25 C26 C27 -74.8(13) . . . . ?
C25 C26 C27 C28 -29.6(15) . . . . ?
C26 C27 C28 C29 37.5(12) . . . . ?
C27 C28 C29 C32 69.9(10) . . . . ?
C27 C28 C29 B2 -57.9(9) . . . . ?
C25 B2 C29 C32 -56.1(8) . . . . ?
ND1 B2 C29 C32 110.5(6) . . . . ?
C25 B2 C29 C28 68.1(6) . . . . ?
ND1 B2 C29 C28 -125.3(4) . . . . ?
C26 C25 C30 C31 63.7(13) . . . . ?
B2 C25 C30 C31 -61.0(12) . . . . ?
C25 C30 C31 C32 50.6(13) . . . . ?
C28 C29 C32 C31 -72.2(9) . . . . ?
B2 C29 C32 C31 46.7(10) . . . . ?
C30 C31 C32 C29 -43.8(13) . . . . ?
C36 O1 C33 C34 -21.8(5) . . . . ?
ND1 O1 C33 C34 156.0(3) . . . . ?
O1 C33a C34 C35 39.7(6) . . . . ?
C33 C34 C35 C36 -41.8(8) . . . . ?
C34 C35 C36 O1 28.3(9) . . . . ?
C33 O1 C36 C35 -4.9(7) . . . . ?
ND1 O1 C36 C35 177.3(5) . . . . ?
C39 O1 C37 C34 14.8(8) . . . . ?
ND1 O1 C37 C34 -159.7(3) . . . . ?
C38 C34 C37 O1 -2.4(10) . . . . ?
C37 C34 C38 C39 -9.6(15) . . . . ?
C37 O1 C39 C38 -19.8(11) . . . . ?
ND1 O1 C39 C38 154.7(8) . . . . ?
C34 C38 C39 O1 17.7(15) . . . . ?
C43 O2 C40 C41 12.5(4) . . . . ?
NA1 O2 C40 C41 -162.9(3) . . . . ?
O2 C40 C41 C42 -31.4(6) . . . . ?
C40 C41 C42 C43 37.9(7) . . . . ?
C40 O2 C43 C42 11.7(5) . . . . ?
NA1 O2 C43 C42 -173.0(3) . . . . ?
C41 C42 C43 O2 -31.2(7) . . . . ?
C47 O3 C44 C45 15.9(9) . . . . ?
NA1 O3 C44 C45 -165.6(6) . . . . ?
O3 C44 C45 C46 -18.9(14) . . . . ?
C44 C45 C46 C47 14.9(15) . . . . ?
C44 O3 C47 C46 -6.1(8) . . . . ?
NA1 O3 C47 C46 175.3(6) . . . . ?
C45 C46 C47 O3 -5.5(13) . . . . ?
C51 O3 C48 C49 2.8(19) . . . . ?
NA1 O3 C48 C49 -168.3(11) . . . . ?
O3 C48 C49 C50 21(3) . . . . ?
C48 C49 C50 C51 -36(2) . . . . ?
C49 C50 C51 O3 36.7(17) . . . . ?
C48 O3 C51 C50 -26.2(14) . . . . ?
NA1 O3 C51 C50 146.7(8) . . . . ?
C55 O4 C52 C53 17.0(5) . . . . ?
NA1 O4 C52 C53 -153.8(3) . . . . ?
O4 C52 C53 C54 -5.1(7) . . . . ?
C52 C53 C54 C55 -8.0(8) . . . . ?
C52 O4 C55 C54 -21.9(5) . . . . ?
NA1 O4 C55 C54 148.9(4) . . . . ?
C53 C54 C55 O4 18.2(7) . . . . ?

_refine_diff_density_max         1.551
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_Ndcomplex4
_database_code_depnum_ccdc_archive 'CCDC 1874742'
_audit_update_record             
;
2018-10-23 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H72 B3 Nd O3'
_chemical_formula_weight         657.54

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2474(14)
_cell_length_b                   16.788(2)
_cell_length_c                   20.353(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.486(2)
_cell_angle_gamma                90
_cell_volume                     3766.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2905
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      22.39

_exptl_crystal_description       Block
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_F_000             1404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.403
_shelx_estimated_absorpt_T_min   0.872
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS Ver.2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21778
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.585
_diffrn_reflns_theta_max         27.381
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8506
_reflns_number_gt                5693
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8506
_refine_ls_number_parameters     402
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.91395(2) 0.14425(2) 0.73971(2) 0.01623(8) Uani 1 1 d . . . . .
O1 O 0.8951(3) 0.28556(17) 0.77968(16) 0.0223(7) Uani 1 1 d . . . . .
C1 C 0.7794(4) 0.3272(3) 0.7735(3) 0.0297(12) Uani 1 1 d . . . . .
H1 H 0.715009 0.290102 0.781044 0.036 Uiso 1 1 calc R U . . .
H2 H 0.754869 0.351031 0.728304 0.036 Uiso 1 1 calc R U . . .
C2 C 0.8008(5) 0.3910(3) 0.8265(3) 0.0393(14) Uani 1 1 d . . . . .
H3 H 0.748815 0.438078 0.812594 0.047 Uiso 1 1 calc R U . . .
H4 H 0.784993 0.370843 0.869689 0.047 Uiso 1 1 calc R U . . .
C3 C 0.9329(5) 0.4110(3) 0.8319(3) 0.0343(13) Uani 1 1 d . . . . .
H5 H 0.967812 0.435390 0.875796 0.041 Uiso 1 1 calc R U . . .
H6 H 0.945176 0.447396 0.795543 0.041 Uiso 1 1 calc R U . . .
C4 C 0.9870(5) 0.3296(3) 0.8247(3) 0.0334(13) Uani 1 1 d . . . . .
H7 H 1.061464 0.334329 0.805945 0.040 Uiso 1 1 calc R U . . .
H8 H 1.007753 0.302617 0.868738 0.040 Uiso 1 1 calc R U . . .
O2 O 1.0307(3) 0.23805(17) 0.67484(16) 0.0233(7) Uani 1 1 d . . . . .
C5 C 0.9758(5) 0.3133(3) 0.6469(3) 0.0302(12) Uani 1 1 d . . . . .
H9 H 1.001502 0.357768 0.678526 0.036 Uiso 1 1 calc R U . . .
H10 H 0.886201 0.309643 0.638006 0.036 Uiso 1 1 calc R U . . .
C6 C 1.0199(6) 0.3263(4) 0.5829(3) 0.0577(19) Uani 1 1 d . . . . .
H11 H 0.956126 0.312201 0.543685 0.069 Uiso 1 1 calc R U . . .
H12 H 1.043410 0.382648 0.578729 0.069 Uiso 1 1 calc R U . . .
C7 C 1.1243(7) 0.2743(4) 0.5874(4) 0.085(2) Uani 1 1 d . U . . .
H13 H 1.130575 0.254721 0.542315 0.102 Uiso 1 1 calc R U . . .
H14 H 1.199778 0.303321 0.606742 0.102 Uiso 1 1 calc R U . . .
C8 C 1.1066(5) 0.2085(3) 0.6301(3) 0.0460(16) Uani 1 1 d . . . . .
H15 H 1.185481 0.189716 0.656084 0.055 Uiso 1 1 calc R U . . .
H16 H 1.066198 0.163607 0.602873 0.055 Uiso 1 1 calc R U . . .
O3 O 1.1088(3) 0.16527(17) 0.82593(16) 0.0204(7) Uani 1 1 d . . . . .
C9 C 1.2240(4) 0.1893(3) 0.8119(3) 0.0255(11) Uani 1 1 d . . . . .
H17 H 1.217472 0.242213 0.789962 0.031 Uiso 1 1 calc R U . . .
H18 H 1.252613 0.150269 0.782014 0.031 Uiso 1 1 calc R U . . .
C10 C 1.3090(4) 0.1925(3) 0.8784(3) 0.0357(14) Uani 1 1 d . . . . .
H19 H 1.298072 0.241917 0.903081 0.043 Uiso 1 1 calc R U . . .
H20 H 1.394648 0.188184 0.873656 0.043 Uiso 1 1 calc R U . . .
C11 C 1.2685(4) 0.1190(3) 0.9125(3) 0.0355(14) Uani 1 1 d . . . . .
H21 H 1.303290 0.069625 0.897436 0.043 Uiso 1 1 calc R U . . .
H22 H 1.291871 0.122925 0.961894 0.043 Uiso 1 1 calc R U . . .
C12 C 1.1324(4) 0.1214(3) 0.8892(2) 0.0255(11) Uani 1 1 d . . . . .
H23 H 1.099233 0.066707 0.882529 0.031 Uiso 1 1 calc R U . . .
H24 H 1.094145 0.148614 0.922848 0.031 Uiso 1 1 calc R U . . .
B1 B 0.7385(5) 0.1531(3) 0.6342(3) 0.0205(12) Uani 1 1 d . . . . .
H25 H 0.740(4) 0.102(3) 0.671(3) 0.041(15) Uiso 1 1 d . . . . .
H26 H 0.754(4) 0.207(3) 0.671(2) 0.036(14) Uiso 1 1 d . . . . .
H27 H 0.834(4) 0.147(3) 0.621(2) 0.039(14) Uiso 1 1 d . . . . .
C13 C 0.6285(4) 0.1559(3) 0.5709(2) 0.0286(12) Uani 1 1 d . . . . .
C14 C 0.6334(7) 0.2325(4) 0.5333(4) 0.086(3) Uani 1 1 d . U . . .
H28 H 0.709616 0.235107 0.517075 0.129 Uiso 1 1 calc R U . . .
H29 H 0.628764 0.277629 0.563270 0.129 Uiso 1 1 calc R U . . .
H30 H 0.564844 0.234680 0.495169 0.129 Uiso 1 1 calc R U . . .
C15 C 0.6422(5) 0.0851(4) 0.5260(3) 0.062(2) Uani 1 1 d . . . . .
H31 H 0.579237 0.087659 0.485136 0.094 Uiso 1 1 calc R U . . .
H32 H 0.633730 0.035470 0.549942 0.094 Uiso 1 1 calc R U . . .
H33 H 0.722369 0.086860 0.514072 0.094 Uiso 1 1 calc R U . . .
C16 C 0.5022(5) 0.1447(4) 0.5915(3) 0.0473(16) Uani 1 1 d . . . . .
H34 H 0.502342 0.088491 0.607817 0.057 Uiso 1 1 calc R U . . .
C17 C 0.4823(6) 0.1933(5) 0.6475(3) 0.087(3) Uani 1 1 d . . . . .
H35 H 0.487706 0.249767 0.636201 0.130 Uiso 1 1 calc R U . . .
H36 H 0.544136 0.180823 0.687296 0.130 Uiso 1 1 calc R U . . .
H37 H 0.401629 0.182075 0.656595 0.130 Uiso 1 1 calc R U . . .
C18 C 0.3919(5) 0.1502(4) 0.5332(3) 0.0599(19) Uani 1 1 d . . . . .
H38 H 0.317963 0.137107 0.549593 0.090 Uiso 1 1 calc R U . . .
H39 H 0.401904 0.112479 0.497975 0.090 Uiso 1 1 calc R U . . .
H40 H 0.385568 0.204392 0.515057 0.090 Uiso 1 1 calc R U . . .
B2 B 0.7856(5) 0.1079(3) 0.8301(3) 0.0207(12) Uani 1 1 d . . . . .
H41 H 0.746(4) 0.157(2) 0.787(2) 0.018(11) Uiso 1 1 d . . . . .
H42 H 0.880(4) 0.141(2) 0.854(2) 0.025(12) Uiso 1 1 d . . . . .
H43 H 0.803(4) 0.060(3) 0.799(2) 0.038(14) Uiso 1 1 d . . . . .
C19 C 0.6966(4) 0.0890(3) 0.8806(2) 0.0202(10) Uani 1 1 d . . . . .
C20 C 0.6564(5) 0.1695(3) 0.9060(3) 0.0332(13) Uani 1 1 d . . . . .
H44 H 0.605920 0.159762 0.939275 0.050 Uiso 1 1 calc R U . . .
H45 H 0.609634 0.199481 0.868233 0.050 Uiso 1 1 calc R U . . .
H46 H 0.728210 0.200271 0.926653 0.050 Uiso 1 1 calc R U . . .
C21 C 0.5813(4) 0.0470(3) 0.8427(3) 0.0333(13) Uani 1 1 d . . . . .
H47 H 0.603119 -0.004713 0.826211 0.050 Uiso 1 1 calc R U . . .
H48 H 0.542687 0.080054 0.804639 0.050 Uiso 1 1 calc R U . . .
H49 H 0.524695 0.039125 0.873000 0.050 Uiso 1 1 calc R U . . .
C22 C 0.7542(5) 0.0373(3) 0.9415(2) 0.0307(12) Uani 1 1 d . . . . .
H50 H 0.687595 0.022203 0.965197 0.037 Uiso 1 1 calc R U . . .
C23 C 0.8510(5) 0.0798(3) 0.9924(3) 0.0401(14) Uani 1 1 d . . . . .
H51 H 0.882759 0.043548 1.029516 0.060 Uiso 1 1 calc R U . . .
H52 H 0.815414 0.126674 1.009813 0.060 Uiso 1 1 calc R U . . .
H53 H 0.917249 0.096652 0.970742 0.060 Uiso 1 1 calc R U . . .
C24 C 0.8072(5) -0.0407(3) 0.9198(3) 0.0418(15) Uani 1 1 d . . . . .
H54 H 0.873693 -0.028294 0.896864 0.063 Uiso 1 1 calc R U . . .
H55 H 0.743661 -0.069912 0.889286 0.063 Uiso 1 1 calc R U . . .
H56 H 0.837849 -0.073383 0.959422 0.063 Uiso 1 1 calc R U . . .
B3 B 1.0327(5) 0.0149(3) 0.7185(3) 0.0220(12) Uani 1 1 d . . . . .
H57 H 1.076(3) 0.070(2) 0.711(2) 0.013(11) Uiso 1 1 d . . . . .
H58 H 0.939(4) 0.017(2) 0.683(2) 0.026(13) Uiso 1 1 d . . . . .
H59 H 1.019(4) 0.021(3) 0.769(2) 0.027(13) Uiso 1 1 d . . . . .
C25 C 1.1127(4) -0.0641(3) 0.7115(3) 0.0301(12) Uani 1 1 d . . . . .
C26 C 1.2302(5) -0.0599(4) 0.7644(4) 0.074(2) Uani 1 1 d . . . . .
H60 H 1.210583 -0.055455 0.809034 0.111 Uiso 1 1 calc R U . . .
H61 H 1.277261 -0.013269 0.755809 0.111 Uiso 1 1 calc R U . . .
H62 H 1.277955 -0.108294 0.762118 0.111 Uiso 1 1 calc R U . . .
C27 C 1.0447(5) -0.1369(3) 0.7280(3) 0.0518(17) Uani 1 1 d . . . . .
H63 H 1.093240 -0.184704 0.724742 0.078 Uiso 1 1 calc R U . . .
H64 H 0.967097 -0.140991 0.696170 0.078 Uiso 1 1 calc R U . . .
H65 H 1.029759 -0.132135 0.773618 0.078 Uiso 1 1 calc R U . . .
C28 C 1.1432(6) -0.0753(3) 0.6420(3) 0.0503(17) Uani 1 1 d D . . . .
H66 H 1.206136 -0.117589 0.642786 0.060 Uiso 0.40(5) 1 calc R U P A 1
H67 H 1.186963 -0.127395 0.643982 0.060 Uiso 0.60(5) 1 calc R U P A 2
C29 C 1.170(6) -0.0051(16) 0.604(3) 0.091(15) Uani 0.40(5) 1 d D . P A 1
H80 H 1.099381 0.030519 0.596180 0.136 Uiso 0.40(5) 1 calc R U P A 1
H81 H 1.187854 -0.022095 0.561155 0.136 Uiso 0.40(5) 1 calc R U P A 1
H82 H 1.240106 0.023180 0.630049 0.136 Uiso 0.40(5) 1 calc R U P A 1
C30 C 1.243(2) -0.0080(9) 0.6329(13) 0.064(6) Uani 0.60(5) 1 d D . P A 2
H71 H 1.306842 -0.006346 0.673231 0.096 Uiso 0.60(5) 1 calc R U P A 2
H72 H 1.277878 -0.021157 0.593970 0.096 Uiso 0.60(5) 1 calc R U P A 2
H73 H 1.202866 0.044171 0.626073 0.096 Uiso 0.60(5) 1 calc R U P A 2
C31 C 1.005(4) -0.1042(16) 0.5932(17) 0.077(11) Uani 0.40(5) 1 d D . P A 1
H83 H 0.947185 -0.060153 0.590128 0.116 Uiso 0.40(5) 1 calc R U P A 1
H84 H 0.973879 -0.150460 0.613679 0.116 Uiso 0.40(5) 1 calc R U P A 1
H85 H 1.016696 -0.118273 0.548106 0.116 Uiso 0.40(5) 1 calc R U P A 1
C32 C 1.048(2) -0.0801(17) 0.5851(10) 0.064(7) Uani 0.60(5) 1 d D . P A 2
H77 H 1.082618 -0.087214 0.544847 0.096 Uiso 0.60(5) 1 calc R U P A 2
H78 H 0.995991 -0.125547 0.589922 0.096 Uiso 0.60(5) 1 calc R U P A 2
H79 H 1.000474 -0.030941 0.581076 0.096 Uiso 0.60(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
ND1 O1 2.530(3) . ?
ND1 O3 2.544(3) . ?
ND1 O2 2.576(3) . ?
ND1 B1 2.615(5) . ?
ND1 B2 2.627(6) . ?
ND1 B3 2.630(6) . ?
ND1 H25 2.28(5) . ?
ND1 H26 2.30(4) . ?
ND1 H27 2.41(5) . ?
ND1 H41 2.30(4) . ?
ND1 H42 2.43(4) . ?
ND1 H43 2.36(5) . ?
ND1 H57 2.37(4) . ?
ND1 H58 2.48(4) . ?
ND1 H59 2.40(4) . ?
O1 C4 1.441(5) . ?
O1 C1 1.461(5) . ?
C1 C2 1.507(7) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C3 1.506(7) . ?
C2 H3 0.9900 . ?
C2 H4 0.9900 . ?
C3 C4 1.516(6) . ?
C3 H5 0.9900 . ?
C3 H6 0.9900 . ?
C4 H7 0.9900 . ?
C4 H8 0.9900 . ?
O2 C8 1.454(6) . ?
O2 C5 1.470(5) . ?
C5 C6 1.499(7) . ?
C5 H9 0.9900 . ?
C5 H10 0.9900 . ?
C6 C7 1.452(8) . ?
C6 H11 0.9900 . ?
C6 H12 0.9900 . ?
C7 C8 1.444(8) . ?
C7 H13 0.9900 . ?
C7 H14 0.9900 . ?
C8 H15 0.9900 . ?
C8 H16 0.9900 . ?
O3 C9 1.439(5) . ?
O3 C12 1.462(5) . ?
C9 C10 1.495(7) . ?
C9 H17 0.9900 . ?
C9 H18 0.9900 . ?
C10 C11 1.529(7) . ?
C10 H19 0.9900 . ?
C10 H20 0.9900 . ?
C11 C12 1.510(6) . ?
C11 H21 0.9900 . ?
C11 H22 0.9900 . ?
C12 H23 0.9900 . ?
C12 H24 0.9900 . ?
B1 C13 1.600(7) . ?
B1 H25 1.13(5) . ?
B1 H26 1.16(5) . ?
B1 H27 1.16(5) . ?
C13 C14 1.503(7) . ?
C13 C15 1.526(7) . ?
C13 C16 1.570(7) . ?
C14 H28 0.9800 . ?
C14 H29 0.9800 . ?
C14 H30 0.9800 . ?
C15 H31 0.9800 . ?
C15 H32 0.9800 . ?
C15 H33 0.9800 . ?
C16 C17 1.454(8) . ?
C16 C18 1.539(7) . ?
C16 H34 1.0000 . ?
C17 H35 0.9800 . ?
C17 H36 0.9800 . ?
C17 H37 0.9800 . ?
C18 H38 0.9800 . ?
C18 H39 0.9800 . ?
C18 H40 0.9800 . ?
B2 C19 1.602(7) . ?
B2 H41 1.22(4) . ?
B2 H42 1.21(4) . ?
B2 H43 1.07(5) . ?
C19 C21 1.541(6) . ?
C19 C20 1.546(6) . ?
C19 C22 1.547(6) . ?
C20 H44 0.9800 . ?
C20 H45 0.9800 . ?
C20 H46 0.9800 . ?
C21 H47 0.9800 . ?
C21 H48 0.9800 . ?
C21 H49 0.9800 . ?
C22 C23 1.524(7) . ?
C22 C24 1.538(7) . ?
C22 H50 1.0000 . ?
C23 H51 0.9800 . ?
C23 H52 0.9800 . ?
C23 H53 0.9800 . ?
C24 H54 0.9800 . ?
C24 H55 0.9800 . ?
C24 H56 0.9800 . ?
B3 C25 1.625(7) . ?
B3 H57 1.08(4) . ?
B3 H58 1.16(4) . ?
B3 H59 1.07(5) . ?
C25 C27 1.514(7) . ?
C25 C26 1.530(7) . ?
C25 C28 1.532(8) . ?
C26 H60 0.9800 . ?
C26 H61 0.9800 . ?
C26 H62 0.9800 . ?
C27 H63 0.9800 . ?
C27 H64 0.9800 . ?
C27 H65 0.9800 . ?
C28 C32 1.41(2) . ?
C28 C29 1.47(3) . ?
C28 C30 1.626(18) . ?
C28 C31 1.74(4) . ?
C28 H66 1.0000 . ?
C28 H67 1.0000 . ?
C29 H80 0.9800 . ?
C29 H81 0.9800 . ?
C29 H82 0.9800 . ?
C30 H71 0.9800 . ?
C30 H72 0.9800 . ?
C30 H73 0.9800 . ?
C31 H83 0.9800 . ?
C31 H84 0.9800 . ?
C31 H85 0.9800 . ?
C32 H77 0.9800 . ?
C32 H78 0.9800 . ?
C32 H79 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 ND1 O3 76.35(9) . . ?
O1 ND1 O2 71.07(10) . . ?
O3 ND1 O2 79.15(10) . . ?
O1 ND1 B1 96.47(14) . . ?
O3 ND1 B1 164.53(14) . . ?
O2 ND1 B1 85.56(14) . . ?
O1 ND1 B2 84.25(14) . . ?
O3 ND1 B2 93.84(14) . . ?
O2 ND1 B2 155.26(14) . . ?
B1 ND1 B2 99.11(17) . . ?
O1 ND1 B3 154.78(14) . . ?
O3 ND1 B3 80.32(14) . . ?
O2 ND1 B3 95.36(14) . . ?
B1 ND1 B3 103.73(18) . . ?
B2 ND1 B3 106.91(18) . . ?
O1 ND1 H25 112.0(12) . . ?
O3 ND1 H25 169.2(12) . . ?
O2 ND1 H25 109.7(13) . . ?
B1 ND1 H25 25.7(12) . . ?
B2 ND1 H25 80.6(13) . . ?
B3 ND1 H25 92.3(12) . . ?
O1 ND1 H26 70.2(12) . . ?
O3 ND1 H26 144.9(11) . . ?
O2 ND1 H26 80.1(11) . . ?
B1 ND1 H26 26.4(11) . . ?
B2 ND1 H26 93.3(12) . . ?
B3 ND1 H26 129.7(12) . . ?
H25 ND1 H26 45.4(16) . . ?
O1 ND1 H27 105.4(10) . . ?
O3 ND1 H27 142.0(12) . . ?
O2 ND1 H27 66.4(11) . . ?
B1 ND1 H27 26.4(12) . . ?
B2 ND1 H27 124.1(12) . . ?
B3 ND1 H27 87.3(11) . . ?
H25 ND1 H27 44.3(16) . . ?
H26 ND1 H27 44.8(16) . . ?
O1 ND1 H41 69.4(9) . . ?
O3 ND1 H41 111.3(10) . . ?
O2 ND1 H41 134.8(10) . . ?
B1 ND1 H41 78.0(10) . . ?
B2 ND1 H41 27.6(10) . . ?
B3 ND1 H41 129.3(10) . . ?
H25 ND1 H41 67.3(16) . . ?
H26 ND1 H41 66.6(16) . . ?
H27 ND1 H41 104.3(16) . . ?
O1 ND1 H42 71.0(9) . . ?
O3 ND1 H42 67.8(10) . . ?
O2 ND1 H42 134.3(10) . . ?
B1 ND1 H42 123.3(10) . . ?
B2 ND1 H42 27.3(10) . . ?
B3 ND1 H42 108.7(9) . . ?
H25 ND1 H42 107.6(17) . . ?
H26 ND1 H42 109.6(15) . . ?
H27 ND1 H42 149.6(16) . . ?
H41 ND1 H42 45.5(14) . . ?
O1 ND1 H43 108.1(12) . . ?
O3 ND1 H43 101.6(11) . . ?
O2 ND1 H43 178.8(11) . . ?
B1 ND1 H43 93.6(11) . . ?
B2 ND1 H43 24.0(12) . . ?
B3 ND1 H43 85.7(12) . . ?
H25 ND1 H43 69.7(17) . . ?
H26 ND1 H43 98.8(16) . . ?
H27 ND1 H43 113.2(16) . . ?
H41 ND1 H43 44.1(14) . . ?
H42 ND1 H43 45.6(14) . . ?
O1 ND1 H57 133.5(10) . . ?
O3 ND1 H57 69.3(9) . . ?
O2 ND1 H57 72.4(10) . . ?
B1 ND1 H57 108.4(9) . . ?
B2 ND1 H57 127.5(10) . . ?
B3 ND1 H57 24.2(10) . . ?
H25 ND1 H57 106.7(15) . . ?
H26 ND1 H57 129.3(16) . . ?
H27 ND1 H57 84.9(15) . . ?
H41 ND1 H57 152.9(14) . . ?
H42 ND1 H57 120.2(13) . . ?
H43 ND1 H57 108.8(16) . . ?
O1 ND1 H58 170.1(10) . . ?
O3 ND1 H58 106.3(10) . . ?
O2 ND1 H58 99.8(10) . . ?
B1 ND1 H58 78.6(10) . . ?
B2 ND1 H58 104.9(10) . . ?
B3 ND1 H58 25.9(10) . . ?
H25 ND1 H58 66.7(15) . . ?
H26 ND1 H58 105.0(15) . . ?
H27 ND1 H58 66.5(15) . . ?
H41 ND1 H58 117.3(14) . . ?
H42 ND1 H58 118.9(14) . . ?
H43 ND1 H58 80.9(16) . . ?
H57 ND1 H58 42.8(13) . . ?
O1 ND1 H59 143.0(10) . . ?
O3 ND1 H59 68.6(10) . . ?
O2 ND1 H59 112.3(11) . . ?
B1 ND1 H59 120.4(10) . . ?
B2 ND1 H59 86.4(11) . . ?
B3 ND1 H59 24.1(11) . . ?
H25 ND1 H59 101.6(15) . . ?
H26 ND1 H59 146.2(15) . . ?
H27 ND1 H59 109.5(15) . . ?
H41 ND1 H59 112.4(15) . . ?
H42 ND1 H59 84.7(15) . . ?
H43 ND1 H59 68.9(16) . . ?
H57 ND1 H59 41.1(14) . . ?
H58 ND1 H59 43.4(14) . . ?
C4 O1 C1 108.9(3) . . ?
C4 O1 ND1 126.1(3) . . ?
C1 O1 ND1 123.4(3) . . ?
O1 C1 C2 105.4(4) . . ?
O1 C1 H1 110.7 . . ?
C2 C1 H1 110.7 . . ?
O1 C1 H2 110.7 . . ?
C2 C1 H2 110.7 . . ?
H1 C1 H2 108.8 . . ?
C3 C2 C1 103.0(4) . . ?
C3 C2 H3 111.2 . . ?
C1 C2 H3 111.2 . . ?
C3 C2 H4 111.2 . . ?
C1 C2 H4 111.2 . . ?
H3 C2 H4 109.1 . . ?
C2 C3 C4 101.6(4) . . ?
C2 C3 H5 111.4 . . ?
C4 C3 H5 111.4 . . ?
C2 C3 H6 111.4 . . ?
C4 C3 H6 111.4 . . ?
H5 C3 H6 109.3 . . ?
O1 C4 C3 105.9(4) . . ?
O1 C4 H7 110.6 . . ?
C3 C4 H7 110.6 . . ?
O1 C4 H8 110.6 . . ?
C3 C4 H8 110.6 . . ?
H7 C4 H8 108.7 . . ?
C8 O2 C5 107.7(4) . . ?
C8 O2 ND1 122.3(3) . . ?
C5 O2 ND1 120.4(3) . . ?
O2 C5 C6 106.0(4) . . ?
O2 C5 H9 110.5 . . ?
C6 C5 H9 110.5 . . ?
O2 C5 H10 110.5 . . ?
C6 C5 H10 110.5 . . ?
H9 C5 H10 108.7 . . ?
C7 C6 C5 105.1(5) . . ?
C7 C6 H11 110.7 . . ?
C5 C6 H11 110.7 . . ?
C7 C6 H12 110.7 . . ?
C5 C6 H12 110.7 . . ?
H11 C6 H12 108.8 . . ?
C8 C7 C6 106.9(6) . . ?
C8 C7 H13 110.3 . . ?
C6 C7 H13 110.3 . . ?
C8 C7 H14 110.3 . . ?
C6 C7 H14 110.3 . . ?
H13 C7 H14 108.6 . . ?
C7 C8 O2 106.5(4) . . ?
C7 C8 H15 110.4 . . ?
O2 C8 H15 110.4 . . ?
C7 C8 H16 110.4 . . ?
O2 C8 H16 110.4 . . ?
H15 C8 H16 108.6 . . ?
C9 O3 C12 107.7(3) . . ?
C9 O3 ND1 126.0(3) . . ?
C12 O3 ND1 121.2(2) . . ?
O3 C9 C10 105.6(4) . . ?
O3 C9 H17 110.6 . . ?
C10 C9 H17 110.6 . . ?
O3 C9 H18 110.6 . . ?
C10 C9 H18 110.6 . . ?
H17 C9 H18 108.8 . . ?
C9 C10 C11 100.8(4) . . ?
C9 C10 H19 111.6 . . ?
C11 C10 H19 111.6 . . ?
C9 C10 H20 111.6 . . ?
C11 C10 H20 111.6 . . ?
H19 C10 H20 109.4 . . ?
C12 C11 C10 102.2(4) . . ?
C12 C11 H21 111.3 . . ?
C10 C11 H21 111.3 . . ?
C12 C11 H22 111.3 . . ?
C10 C11 H22 111.3 . . ?
H21 C11 H22 109.2 . . ?
O3 C12 C11 106.6(4) . . ?
O3 C12 H23 110.4 . . ?
C11 C12 H23 110.4 . . ?
O3 C12 H24 110.4 . . ?
C11 C12 H24 110.4 . . ?
H23 C12 H24 108.6 . . ?
C13 B1 ND1 177.8(4) . . ?
C13 B1 H25 117(2) . . ?
ND1 B1 H25 60(2) . . ?
C13 B1 H26 119(2) . . ?
ND1 B1 H26 61(2) . . ?
H25 B1 H26 101(3) . . ?
C13 B1 H27 114(2) . . ?
ND1 B1 H27 67(2) . . ?
H25 B1 H27 101(3) . . ?
H26 B1 H27 101(3) . . ?
C14 C13 C15 110.0(5) . . ?
C14 C13 C16 111.4(5) . . ?
C15 C13 C16 105.7(4) . . ?
C14 C13 B1 109.5(4) . . ?
C15 C13 B1 107.8(4) . . ?
C16 C13 B1 112.2(4) . . ?
C13 C14 H28 109.5 . . ?
C13 C14 H29 109.5 . . ?
H28 C14 H29 109.5 . . ?
C13 C14 H30 109.5 . . ?
H28 C14 H30 109.5 . . ?
H29 C14 H30 109.5 . . ?
C13 C15 H31 109.5 . . ?
C13 C15 H32 109.5 . . ?
H31 C15 H32 109.5 . . ?
C13 C15 H33 109.5 . . ?
H31 C15 H33 109.5 . . ?
H32 C15 H33 109.5 . . ?
C17 C16 C18 110.1(5) . . ?
C17 C16 C13 115.5(5) . . ?
C18 C16 C13 114.9(5) . . ?
C17 C16 H34 105.1 . . ?
C18 C16 H34 105.1 . . ?
C13 C16 H34 105.1 . . ?
C16 C17 H35 109.5 . . ?
C16 C17 H36 109.5 . . ?
H35 C17 H36 109.5 . . ?
C16 C17 H37 109.5 . . ?
H35 C17 H37 109.5 . . ?
H36 C17 H37 109.5 . . ?
C16 C18 H38 109.5 . . ?
C16 C18 H39 109.5 . . ?
H38 C18 H39 109.5 . . ?
C16 C18 H40 109.5 . . ?
H38 C18 H40 109.5 . . ?
H39 C18 H40 109.5 . . ?
C19 B2 ND1 174.7(4) . . ?
C19 B2 H41 114(2) . . ?
ND1 B2 H41 61.3(19) . . ?
C19 B2 H42 116(2) . . ?
ND1 B2 H42 67(2) . . ?
H41 B2 H42 98(3) . . ?
C19 B2 H43 117(3) . . ?
ND1 B2 H43 64(3) . . ?
H41 B2 H43 100(3) . . ?
H42 B2 H43 109(3) . . ?
C21 C19 C20 107.1(4) . . ?
C21 C19 C22 108.7(4) . . ?
C20 C19 C22 109.1(4) . . ?
C21 C19 B2 109.9(4) . . ?
C20 C19 B2 107.6(4) . . ?
C22 C19 B2 114.2(4) . . ?
C19 C20 H44 109.5 . . ?
C19 C20 H45 109.5 . . ?
H44 C20 H45 109.5 . . ?
C19 C20 H46 109.5 . . ?
H44 C20 H46 109.5 . . ?
H45 C20 H46 109.5 . . ?
C19 C21 H47 109.5 . . ?
C19 C21 H48 109.5 . . ?
H47 C21 H48 109.5 . . ?
C19 C21 H49 109.5 . . ?
H47 C21 H49 109.5 . . ?
H48 C21 H49 109.5 . . ?
C23 C22 C24 109.2(4) . . ?
C23 C22 C19 114.2(4) . . ?
C24 C22 C19 111.8(4) . . ?
C23 C22 H50 107.1 . . ?
C24 C22 H50 107.1 . . ?
C19 C22 H50 107.1 . . ?
C22 C23 H51 109.5 . . ?
C22 C23 H52 109.5 . . ?
H51 C23 H52 109.5 . . ?
C22 C23 H53 109.5 . . ?
H51 C23 H53 109.5 . . ?
H52 C23 H53 109.5 . . ?
C22 C24 H54 109.5 . . ?
C22 C24 H55 109.5 . . ?
H54 C24 H55 109.5 . . ?
C22 C24 H56 109.5 . . ?
H54 C24 H56 109.5 . . ?
H55 C24 H56 109.5 . . ?
C25 B3 ND1 175.3(4) . . ?
C25 B3 H57 115(2) . . ?
ND1 B3 H57 64(2) . . ?
C25 B3 H58 115(2) . . ?
ND1 B3 H58 70(2) . . ?
H57 B3 H58 105(3) . . ?
C25 B3 H59 110(2) . . ?
ND1 B3 H59 66(2) . . ?
H57 B3 H59 103(3) . . ?
H58 B3 H59 108(3) . . ?
C27 C25 C26 106.6(5) . . ?
C27 C25 C28 108.7(5) . . ?
C26 C25 C28 109.5(5) . . ?
C27 C25 B3 109.0(4) . . ?
C26 C25 B3 108.4(4) . . ?
C28 C25 B3 114.3(5) . . ?
C25 C26 H60 109.5 . . ?
C25 C26 H61 109.5 . . ?
H60 C26 H61 109.5 . . ?
C25 C26 H62 109.5 . . ?
H60 C26 H62 109.5 . . ?
H61 C26 H62 109.5 . . ?
C25 C27 H63 109.5 . . ?
C25 C27 H64 109.5 . . ?
H63 C27 H64 109.5 . . ?
C25 C27 H65 109.5 . . ?
H63 C27 H65 109.5 . . ?
H64 C27 H65 109.5 . . ?
C32 C28 C25 119.5(10) . . ?
C29 C28 C25 119.4(12) . . ?
C32 C28 C30 111.8(11) . . ?
C25 C28 C30 107.8(9) . . ?
C29 C28 C31 100(2) . . ?
C25 C28 C31 102.9(15) . . ?
C29 C28 H66 111.1 . . ?
C25 C28 H66 111.1 . . ?
C31 C28 H66 111.1 . . ?
C32 C28 H67 105.6 . . ?
C25 C28 H67 105.6 . . ?
C30 C28 H67 105.6 . . ?
C28 C29 H80 109.5 . . ?
C28 C29 H81 109.5 . . ?
H80 C29 H81 109.5 . . ?
C28 C29 H82 109.5 . . ?
H80 C29 H82 109.5 . . ?
H81 C29 H82 109.5 . . ?
C28 C30 H71 109.5 . . ?
C28 C30 H72 109.5 . . ?
H71b C30 H72 109.5 . . ?
C28 C30 H73 109.5 . . ?
H71 C30 H73 109.5 . . ?
H72 C30 H73 109.5 . . ?
C28 C31 H83 109.5 . . ?
C28 C31 H84 109.5 . . ?
H83 C31 H84 109.5 . . ?
C28 C31 H85 109.5 . . ?
H83 C31 H85 109.5 . . ?
H84 C31 H85 109.5 . . ?
C28 C32 H77 109.5 . . ?
C28 C32 H78 109.5 . . ?
H77 C32 H78 109.5 . . ?
C28 C32 H79 109.5 . . ?
H77 C32 H79 109.5 . . ?
H78 C32 H79 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
C4 O1 C1 C2 -9.8(5) . . . . ?
ND1 O1 C1 C2 156.8(3) . . . . ?
O1 C1 C2 C3 30.5(5) . . . . ?
C1 C2 C3 C4 -38.5(5) . . . . ?
C1 O1 C4 C3 -14.8(5) . . . . ?
ND1 O1 C4 C3 179.0(3) . . . . ?
C2 C3 C4 O1 33.3(5) . . . . ?
C8 O2 C5 C6 1.3(6) . . . . ?
ND1 O2 C5 C6 -145.8(4) . . . . ?
O2 C5 C6 C7 -17.4(7) . . . . ?
C5 C6 C7 C8 27.4(8) . . . . ?
C6 C7 C8 O2 -27.0(8) . . . . ?
C5 O2 C8 C7 15.6(7) . . . . ?
ND1 O2 C8 C7 161.8(4) . . . . ?
C12 O3 C9 C10 -24.8(5) . . . . ?
ND1 O3 C9 C10 -179.5(3) . . . . ?
O3 C9 C10 C11 39.7(5) . . . . ?
C9 C10 C11 C12 -38.8(5) . . . . ?
C9 O3 C12 C11 -0.8(5) . . . . ?
ND1 O3 C12 C11 155.3(3) . . . . ?
C10 C11 C12 O3 25.1(5) . . . . ?
C14 C13 C16 C17 -75.4(7) . . . . ?
C15 C13 C16 C17 165.0(6) . . . . ?
B1 C13 C16 C17 47.8(7) . . . . ?
C14 C13 C16 C18 54.4(7) . . . . ?
C15 C13 C16 C18 -65.1(6) . . . . ?
B1 C13 C16 C18 177.6(5) . . . . ?
C21 C19 C22 C23 -166.5(4) . . . . ?
C20 C19 C22 C23 -50.0(5) . . . . ?
B2 C19 C22 C23 70.5(5) . . . . ?
C21 C19 C22 C24 68.9(5) . . . . ?
C20 C19 C22 C24 -174.6(4) . . . . ?
B2 C19 C22 C24 -54.2(5) . . . . ?
C27 C25 C28 C32 64.4(15) . . . . ?
C26 C25 C28 C32 -179.5(15) . . . . ?
B3 C25 C28 C32 -57.6(16) . . . . ?
C27 C25 C28 C29 159(3) . . . . ?
C26 C25 C28 C29 -85(3) . . . . ?
B3 C25 C28 C29 37(3) . . . . ?
C27 C25 C28 C30 -166.6(11) . . . . ?
C26 C25 C28 C30 -50.5(11) . . . . ?
B3 C25 C28 C30 71.3(11) . . . . ?
C27 C25 C28 C31 49.2(11) . . . . ?
C26 C25 C28 C31 165.2(11) . . . . ?
B3 C25 C28 C31 -72.9(11) . . . . ?

_refine_diff_density_max         0.851
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.134

