# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_mdb15
_database_code_depnum_ccdc_archive 'CCDC 1550005'
_audit_update_record             
;
2017-05-12 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        (C5Me5)2Y(THF)NH2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H40 N O Y'
_chemical_formula_weight         447.48

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   8.3916(3)
_cell_length_b                   16.1829(6)
_cell_length_c                   9.2225(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.3610(4)
_cell_angle_gamma                90
_cell_volume                     1166.38(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      28.70

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.275
_exptl_absorpt_coefficient_mu    2.513
_shelx_estimated_absorpt_T_min   0.414
_shelx_estimated_absorpt_T_max   0.545
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5029
_exptl_absorpt_correction_T_max  0.6830
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13677
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.371
_diffrn_reflns_theta_max         27.093
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5132
_reflns_number_gt                4939
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.997

_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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A colorless crystal of approximate dimensions 0.275 x 0.312 x 0.426 mm was mounted 
on a glass fiber and transferred to a Bruker SMART APEX II diffractometer.  The APEX2 
program package was used to determine the unit-cell parameters and for data collection 
(20 sec/frame scan time for a sphere of diffraction data).  The raw frame data was 
processed using SAINT and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program.  The diffraction symmetry was 
2/m and the systematic absences were consistent with the monoclinic space groups P21 and 
P21/m.  It was later determined that space group P21 was correct.

The structure was solved by direct methods and refined on F2 by full-matrix least-squares 
techniques.  The analytical scattering factors for neutral atoms were used throughout 
the analysis.  Hydrogen atoms H(1) and H(2) were located from a difference-Fourier map 
and refined (x,y,z and Uiso) with d(N-H) = 0.88Å.  The remaining hydrogen atoms were 
included using a riding model.

At convergence, wR2 = 0.0517 and Goof = 1.050 for 262 variables refined against 5132 data 
(0.78Å), R1 = 0.0212 for those 4939 data with I > 2.0sigma(I).  The absolute structure was 
assigned by refinement of the Flack6 parameter.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+0.2381P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2275 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.034(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5132
_refine_ls_number_parameters     262
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0517
_refine_ls_wR_factor_gt          0.0510
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
Y1 Y 0.16565(2) 0.32552(2) 0.31691(2) 0.01295(7) Uani 1 1 d . . . . .
O1 O 0.3799(2) 0.24146(12) 0.4984(2) 0.0190(4) Uani 1 1 d . . . . .
N1 N 0.0044(3) 0.3217(2) 0.4623(2) 0.0199(4) Uani 1 1 d D . . . .
H1 H 0.014(5) 0.3658(13) 0.521(4) 0.043(11) Uiso 1 1 d D . . . .
H2 H -0.080(3) 0.2885(18) 0.459(5) 0.053(13) Uiso 1 1 d D . . . .
C1 C 0.1933(4) 0.47960(17) 0.2259(3) 0.0213(6) Uani 1 1 d . . . . .
C2 C 0.3602(4) 0.44643(17) 0.2698(4) 0.0224(6) Uani 1 1 d . . . . .
C3 C 0.4247(4) 0.43524(17) 0.4333(4) 0.0209(6) Uani 1 1 d . . . . .
C4 C 0.2983(4) 0.46082(16) 0.4906(3) 0.0199(6) Uani 1 1 d . . . . .
C5 C 0.1543(4) 0.48812(16) 0.3625(3) 0.0196(5) Uani 1 1 d . . . . .
C6 C 0.0881(5) 0.5154(2) 0.0704(4) 0.0367(8) Uani 1 1 d . . . . .
H6A H 0.0914 0.5758 0.0769 0.055 Uiso 1 1 calc R U . . .
H6B H -0.0305 0.4964 0.0403 0.055 Uiso 1 1 calc R U . . .
H6C H 0.1347 0.4973 -0.0076 0.055 Uiso 1 1 calc R U . . .
C7 C 0.4638(5) 0.4333(2) 0.1677(4) 0.0376(8) Uani 1 1 d . . . . .
H7A H 0.5800 0.4546 0.2206 0.056 Uiso 1 1 calc R U . . .
H7B H 0.4096 0.4626 0.0689 0.056 Uiso 1 1 calc R U . . .
H7C H 0.4691 0.3741 0.1474 0.056 Uiso 1 1 calc R U . . .
C8 C 0.6060(4) 0.4103(2) 0.5327(5) 0.0379(9) Uani 1 1 d . . . . .
H8A H 0.6727 0.4598 0.5787 0.057 Uiso 1 1 calc R U . . .
H8B H 0.6589 0.3819 0.4678 0.057 Uiso 1 1 calc R U . . .
H8C H 0.6035 0.3732 0.6158 0.057 Uiso 1 1 calc R U . . .
C9 C 0.3195(5) 0.4657(2) 0.6594(4) 0.0323(8) Uani 1 1 d . . . . .
H9A H 0.3672 0.5197 0.7014 0.048 Uiso 1 1 calc R U . . .
H9B H 0.3973 0.4219 0.7176 0.048 Uiso 1 1 calc R U . . .
H9C H 0.2079 0.4586 0.6692 0.048 Uiso 1 1 calc R U . . .
C10 C -0.0062(4) 0.52725(19) 0.3692(4) 0.0321(7) Uani 1 1 d . . . . .
H10A H 0.0102 0.5871 0.3827 0.048 Uiso 1 1 calc R U . . .
H10B H -0.0306 0.5042 0.4572 0.048 Uiso 1 1 calc R U . . .
H10C H -0.1024 0.5158 0.2722 0.048 Uiso 1 1 calc R U . . .
C11 C -0.0905(3) 0.28181(17) 0.0563(3) 0.0181(5) Uani 1 1 d . . . . .
C12 C 0.0546(3) 0.28112(17) 0.0125(3) 0.0178(5) Uani 1 1 d . . . . .
C13 C 0.1637(3) 0.21597(17) 0.0937(3) 0.0176(5) Uani 1 1 d . . . . .
C14 C 0.0843(4) 0.17503(17) 0.1855(3) 0.0179(5) Uani 1 1 d . . . . .
C15 C -0.0725(3) 0.21550(18) 0.1621(3) 0.0190(5) Uani 1 1 d . . . . .
C16 C -0.2415(3) 0.3399(2) -0.0011(3) 0.0256(8) Uani 1 1 d . . . . .
H16A H -0.3474 0.3077 -0.0438 0.038 Uiso 1 1 calc R U . . .
H16B H -0.2302 0.3757 -0.0825 0.038 Uiso 1 1 calc R U . . .
H16C H -0.2449 0.3738 0.0857 0.038 Uiso 1 1 calc R U . . .
C17 C 0.0765(3) 0.3289(3) -0.1204(3) 0.0261(5) Uani 1 1 d . . . . .
H17A H 0.0490 0.2930 -0.2118 0.039 Uiso 1 1 calc R U . . .
H17B H 0.1952 0.3479 -0.0893 0.039 Uiso 1 1 calc R U . . .
H17C H -0.0005 0.3767 -0.1459 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3176(4) 0.18683(19) 0.0601(3) 0.0252(6) Uani 1 1 d . . . . .
H18A H 0.2795 0.1584 -0.0407 0.038 Uiso 1 1 calc R U . . .
H18B H 0.3847 0.1487 0.1421 0.038 Uiso 1 1 calc R U . . .
H18C H 0.3884 0.2345 0.0571 0.038 Uiso 1 1 calc R U . . .
C19 C 0.1447(4) 0.09804(18) 0.2807(3) 0.0247(6) Uani 1 1 d . . . . .
H19A H 0.0508 0.0580 0.2541 0.037 Uiso 1 1 calc R U . . .
H19B H 0.1820 0.1118 0.3916 0.037 Uiso 1 1 calc R U . . .
H19C H 0.2407 0.0741 0.2585 0.037 Uiso 1 1 calc R U . . .
C20 C -0.2071(4) 0.1870(2) 0.2231(4) 0.0276(7) Uani 1 1 d . . . . .
H20A H -0.2819 0.1466 0.1510 0.041 Uiso 1 1 calc R U . . .
H20B H -0.2751 0.2345 0.2325 0.041 Uiso 1 1 calc R U . . .
H20C H -0.1517 0.1614 0.3256 0.041 Uiso 1 1 calc R U . . .
C21 C 0.5300(4) 0.20409(19) 0.4818(3) 0.0240(6) Uani 1 1 d . . . . .
H21A H 0.5852 0.2431 0.4319 0.029 Uiso 1 1 calc R U . . .
H21B H 0.4983 0.1533 0.4177 0.029 Uiso 1 1 calc R U . . .
C22 C 0.6489(4) 0.1838(2) 0.6460(4) 0.0309(7) Uani 1 1 d . . . . .
H22A H 0.7179 0.2324 0.6977 0.037 Uiso 1 1 calc R U . . .
H22B H 0.7263 0.1375 0.6472 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5226(4) 0.1598(2) 0.7217(4) 0.0333(7) Uani 1 1 d . . . . .
H23A H 0.4819 0.1024 0.6951 0.040 Uiso 1 1 calc R U . . .
H23B H 0.5742 0.1654 0.8364 0.040 Uiso 1 1 calc R U . . .
C24 C 0.3786(4) 0.2211(2) 0.6527(3) 0.0240(6) Uani 1 1 d . . . . .
H24A H 0.2676 0.1964 0.6440 0.029 Uiso 1 1 calc R U . . .
H24B H 0.3981 0.2713 0.7183 0.029 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
Y1 Cnt1 2.402 . ?
Y1 Cnt2 2.407 . ?
Y1 N1 2.226(2) . ?
Y1 O1 2.3857(18) . ?
Y1 C1 2.668(3) . ?
Y1 C15 2.669(3) . ?
Y1 C11 2.671(3) . ?
Y1 C5 2.672(3) . ?
Y1 C2 2.683(3) . ?
Y1 C14 2.695(3) . ?
Y1 C4 2.702(3) . ?
Y1 C3 2.708(3) . ?
Y1 C13 2.713(3) . ?
Y1 C12 2.713(2) . ?
O1 C21 1.455(3) . ?
O1 C24 1.464(3) . ?
C1 C2 1.415(4) . ?
C1 C5 1.418(4) . ?
C1 C6 1.500(4) . ?
C2 C3 1.417(4) . ?
C2 C7 1.511(4) . ?
C3 C4 1.408(4) . ?
C3 C8 1.517(4) . ?
C4 C5 1.418(4) . ?
C4 C9 1.504(4) . ?
C5 C10 1.510(4) . ?
C11 C12 1.415(4) . ?
C11 C15 1.421(4) . ?
C11 C16 1.510(4) . ?
C12 C13 1.418(4) . ?
C12 C17 1.516(4) . ?
C13 C14 1.418(4) . ?
C13 C18 1.508(4) . ?
C14 C15 1.415(4) . ?
C14 C19 1.502(4) . ?
C15 C20 1.506(4) . ?
C21 C22 1.515(4) . ?
C22 C23 1.517(5) . ?
C23 C24 1.513(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cnt1 Y1 N1 104.4 . . ?
Cnt1 Y1 O1 104.5 . . ?
Cnt1 Y1 N1 105.3 . . ?
Cnt1 Y1 O1 103.9 . . ?
Cnt1 Y1 Cnt2 137.8 . . ?
N1 Y1 O1 91.71(8) . . ?
N1 Y1 C1 110.90(11) . . ?
O1 Y1 C1 128.61(8) . . ?
N1 Y1 C15 78.63(9) . . ?
O1 Y1 C15 102.77(8) . . ?
C1 Y1 C15 126.09(9) . . ?
N1 Y1 C11 93.92(8) . . ?
O1 Y1 C11 129.36(8) . . ?
C1 Y1 C11 95.62(9) . . ?
C15 Y1 C11 30.87(9) . . ?
N1 Y1 C5 82.42(12) . . ?
O1 Y1 C5 120.80(8) . . ?
C1 Y1 C5 30.81(9) . . ?
C15 Y1 C5 132.73(9) . . ?
C11 Y1 C5 109.83(9) . . ?
N1 Y1 C2 131.06(11) . . ?
O1 Y1 C2 100.48(8) . . ?
C1 Y1 C2 30.66(9) . . ?
C15 Y1 C2 141.35(9) . . ?
C11 Y1 C2 112.64(9) . . ?
C5 Y1 C2 50.64(9) . . ?
N1 Y1 C14 97.83(11) . . ?
O1 Y1 C14 78.63(8) . . ?
C1 Y1 C14 137.73(8) . . ?
C15 Y1 C14 30.58(9) . . ?
C11 Y1 C14 50.74(9) . . ?
C5 Y1 C14 160.57(9) . . ?
C2 Y1 C14 130.95(9) . . ?
N1 Y1 C4 82.81(10) . . ?
O1 Y1 C4 90.21(8) . . ?
C1 Y1 C4 50.56(9) . . ?
C15 Y1 C4 157.56(9) . . ?
C11 Y1 C4 140.43(9) . . ?
C5 Y1 C4 30.60(8) . . ?
C2 Y1 C4 50.31(9) . . ?
C14 Y1 C4 168.83(8) . . ?
N1 Y1 C3 110.83(10) . . ?
O1 Y1 C3 78.74(8) . . ?
C1 Y1 C3 50.40(9) . . ?
C15 Y1 C3 170.47(9) . . ?
C11 Y1 C3 142.87(9) . . ?
C5 Y1 C3 50.29(8) . . ?
C2 Y1 C3 30.47(9) . . ?
C14 Y1 C3 143.72(9) . . ?
C4 Y1 C3 30.17(9) . . ?
N1 Y1 C13 127.05(10) . . ?
O1 Y1 C13 87.39(7) . . ?
C1 Y1 C13 110.44(9) . . ?
C15 Y1 C13 50.34(8) . . ?
C11 Y1 C13 50.47(8) . . ?
C5 Y1 C13 140.56(9) . . ?
C2 Y1 C13 100.91(8) . . ?
C14 Y1 C13 30.41(8) . . ?
C4 Y1 C13 150.09(8) . . ?
C3 Y1 C13 120.76(9) . . ?
N1 Y1 C12 124.12(8) . . ?
O1 Y1 C12 117.52(8) . . ?
C1 Y1 C12 87.62(9) . . ?
C15 Y1 C12 50.34(8) . . ?
C11 Y1 C12 30.47(8) . . ?
C5 Y1 C12 113.89(9) . . ?
C2 Y1 C12 91.46(9) . . ?
C14 Y1 C12 50.22(8) . . ?
C4 Y1 C12 137.74(8) . . ?
C3 Y1 C12 120.51(9) . . ?
C13 Y1 C12 30.31(8) . . ?
C21 O1 C24 108.8(2) . . ?
C21 O1 Y1 128.56(16) . . ?
C24 O1 Y1 122.65(16) . . ?
C2 C1 C5 107.9(3) . . ?
C2 C1 C6 126.6(3) . . ?
C5 C1 C6 124.5(3) . . ?
C2 C1 Y1 75.27(15) . . ?
C5 C1 Y1 74.75(15) . . ?
C6 C1 Y1 125.0(2) . . ?
C1 C2 C3 107.9(3) . . ?
C1 C2 C7 127.6(3) . . ?
C3 C2 C7 124.2(3) . . ?
C1 C2 Y1 74.07(15) . . ?
C3 C2 Y1 75.72(16) . . ?
C7 C2 Y1 121.34(19) . . ?
C4 C3 C2 108.3(3) . . ?
C4 C3 C8 125.3(3) . . ?
C2 C3 C8 126.0(3) . . ?
C4 C3 Y1 74.68(16) . . ?
C2 C3 Y1 73.82(16) . . ?
C8 C3 Y1 123.29(19) . . ?
C3 C4 C5 108.0(2) . . ?
C3 C4 C9 125.6(3) . . ?
C5 C4 C9 126.1(3) . . ?
C3 C4 Y1 75.15(15) . . ?
C5 C4 Y1 73.54(15) . . ?
C9 C4 Y1 121.60(19) . . ?
C4 C5 C1 107.9(3) . . ?
C4 C5 C10 126.8(3) . . ?
C1 C5 C10 125.1(3) . . ?
C4 C5 Y1 75.87(15) . . ?
C1 C5 Y1 74.44(15) . . ?
C10 C5 Y1 120.17(19) . . ?
C12 C11 C15 107.6(2) . . ?
C12 C11 C16 127.2(2) . . ?
C15 C11 C16 125.2(2) . . ?
C12 C11 Y1 76.39(14) . . ?
C15 C11 Y1 74.49(15) . . ?
C16 C11 Y1 116.62(18) . . ?
C11 C12 C13 108.2(2) . . ?
C11 C12 C17 126.6(2) . . ?
C13 C12 C17 124.1(3) . . ?
C11 C12 Y1 73.14(14) . . ?
C13 C12 Y1 74.84(14) . . ?
C17 C12 Y1 127.2(2) . . ?
C12 C13 C14 108.0(2) . . ?
C12 C13 C18 124.1(2) . . ?
C14 C13 C18 126.8(3) . . ?
C12 C13 Y1 74.86(15) . . ?
C14 C13 Y1 74.10(14) . . ?
C18 C13 Y1 126.24(18) . . ?
C15 C14 C13 107.8(2) . . ?
C15 C14 C19 124.8(3) . . ?
C13 C14 C19 127.2(3) . . ?
C15 C14 Y1 73.71(15) . . ?
C13 C14 Y1 75.48(15) . . ?
C19 C14 Y1 120.70(17) . . ?
C14 C15 C11 108.3(2) . . ?
C14 C15 C20 125.7(3) . . ?
C11 C15 C20 125.6(3) . . ?
C14 C15 Y1 75.71(15) . . ?
C11 C15 Y1 74.65(15) . . ?
C20 C15 Y1 121.44(19) . . ?
O1 C21 C22 105.4(2) . . ?
C21 C22 C23 101.5(3) . . ?
C24 C23 C22 102.9(2) . . ?
O1 C24 C23 105.6(2) . . ?

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.104


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

data_mdb17
_database_code_depnum_ccdc_archive 'CCDC 1550006'
_audit_update_record             
;
2017-05-12 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[(C5Me5)2Y(THF)NH3][BPh4]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H61 B N O Y'
_chemical_formula_weight         767.69

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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                   11.7992(9)
_cell_length_b                   22.5790(18)
_cell_length_c                   15.3847(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.7762(10)
_cell_angle_gamma                90
_cell_volume                     4096.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    128(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.62

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.536
_exptl_crystal_size_mid          0.509
_exptl_crystal_size_min          0.504
_exptl_absorpt_coefficient_mu    1.460
_shelx_estimated_absorpt_T_min   0.508
_shelx_estimated_absorpt_T_max   0.527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6544
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      128(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46280
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.602
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9027
_reflns_number_gt                7807
_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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A colorless crystal of approximate dimensions 0.504 x 0.509 x 0.536 mm was mounted on 
a glass fiber and transferred to a Bruker SMART APEX II diffractometer.  The APEX2 
program package was used to determine the unit-cell parameters and for data collection 
(10 sec/frame scan time for a sphere of diffraction data).  The raw frame data was 
processed using SAINT and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program.  The diffraction symmetry 
was 2/m and the systematic absences were consistent with the monoclinic space group 
P21/n that was later determined to be correct.

The structure was solved by direct methods and refined on F2 by full-matrix least-squares 
techniques.  The analytical scattering factors for neutral atoms were used throughout 
the analysis.  Hydrogen atoms H(1), H(2) and H(3) were located from a difference-Fourier 
map and refined (x,y,z and Uiso).   The remaining hydrogen atoms were included using a 
riding model. At convergence, wR2 = 0.0894 and Goof = 1.027 for 491 variables refined 
against 9027 data (0.78Å), R1 = 0.0336 for those 7807 data with I > 2.0sigma(I).  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+2.3827P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9027
_refine_ls_number_parameters     491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_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
Y1 Y 0.74955(2) 0.20643(2) 0.73250(2) 0.01325(6) Uani 1 1 d . . . . .
O1 O 0.61834(10) 0.12934(5) 0.75111(9) 0.0207(3) Uani 1 1 d . . . . .
N1 N 0.60149(15) 0.28147(8) 0.75872(12) 0.0198(3) Uani 1 1 d . . . . .
H1 H 0.573(2) 0.2823(11) 0.8120(18) 0.033(7) Uiso 1 1 d . . . . .
H2 H 0.623(2) 0.3149(13) 0.7495(17) 0.041(8) Uiso 1 1 d . . . . .
H3 H 0.539(3) 0.2801(12) 0.725(2) 0.050(8) Uiso 1 1 d . . . . .
C1 C 0.77730(17) 0.19930(8) 0.90411(12) 0.0206(4) Uani 1 1 d . . . . .
C2 C 0.85011(16) 0.15525(8) 0.87044(12) 0.0195(4) Uani 1 1 d . . . . .
C3 C 0.93683(15) 0.18398(8) 0.82501(12) 0.0194(4) Uani 1 1 d . . . . .
C4 C 0.91953(16) 0.24644(8) 0.83100(13) 0.0204(4) Uani 1 1 d . . . . .
C5 C 0.82203(16) 0.25551(8) 0.88101(12) 0.0211(4) Uani 1 1 d . . . . .
C6 C 0.67744(19) 0.18910(10) 0.96006(13) 0.0303(5) Uani 1 1 d . . . . .
H6A H 0.6148 0.2149 0.9408 0.045 Uiso 1 1 calc R U . . .
H6B H 0.6986 0.1981 1.0207 0.045 Uiso 1 1 calc R U . . .
H6C H 0.6535 0.1476 0.9553 0.045 Uiso 1 1 calc R U . . .
C7 C 0.84715(18) 0.09017(8) 0.89065(14) 0.0268(4) Uani 1 1 d . . . . .
H7A H 0.7690 0.0782 0.9014 0.040 Uiso 1 1 calc R U . . .
H7B H 0.8951 0.0821 0.9425 0.040 Uiso 1 1 calc R U . . .
H7C H 0.8754 0.0678 0.8412 0.040 Uiso 1 1 calc R U . . .
C8 C 1.04024(16) 0.15327(9) 0.79223(14) 0.0259(4) Uani 1 1 d . . . . .
H8A H 1.0171 0.1183 0.7585 0.039 Uiso 1 1 calc R U . . .
H8B H 1.0892 0.1411 0.8417 0.039 Uiso 1 1 calc R U . . .
H8C H 1.0819 0.1804 0.7551 0.039 Uiso 1 1 calc R U . . .
C9 C 0.99860(18) 0.29405(8) 0.80070(16) 0.0285(5) Uani 1 1 d . . . . .
H9A H 1.0347 0.2810 0.7475 0.043 Uiso 1 1 calc R U . . .
H9B H 1.0570 0.3016 0.8460 0.043 Uiso 1 1 calc R U . . .
H9C H 0.9556 0.3304 0.7889 0.043 Uiso 1 1 calc R U . . .
C10 C 0.78215(19) 0.31375(9) 0.91624(14) 0.0286(4) Uani 1 1 d . . . . .
H10A H 0.8037 0.3458 0.8770 0.043 Uiso 1 1 calc R U . . .
H10B H 0.8173 0.3205 0.9740 0.043 Uiso 1 1 calc R U . . .
H10C H 0.6995 0.3130 0.9207 0.043 Uiso 1 1 calc R U . . .
C11 C 0.68659(16) 0.18427(8) 0.56852(11) 0.0194(4) Uani 1 1 d . . . . .
C12 C 0.79610(16) 0.15853(8) 0.58130(12) 0.0195(4) Uani 1 1 d . . . . .
C13 C 0.87560(16) 0.20523(8) 0.59208(13) 0.0203(4) Uani 1 1 d . . . . .
C14 C 0.81563(16) 0.25980(8) 0.58818(12) 0.0199(4) Uani 1 1 d . . . . .
C15 C 0.69874(16) 0.24667(8) 0.57302(11) 0.0190(4) Uani 1 1 d . . . . .
C16 C 0.57866(18) 0.15237(9) 0.54389(14) 0.0285(4) Uani 1 1 d . . . . .
H16A H 0.5884 0.1099 0.5547 0.043 Uiso 1 1 calc R U . . .
H16B H 0.5602 0.1589 0.4821 0.043 Uiso 1 1 calc R U . . .
H16C H 0.5169 0.1675 0.5788 0.043 Uiso 1 1 calc R U . . .
C17 C 0.82653(18) 0.09361(8) 0.57476(13) 0.0257(4) Uani 1 1 d . . . . .
H17A H 0.8593 0.0800 0.6306 0.039 Uiso 1 1 calc R U . . .
H17B H 0.8819 0.0882 0.5292 0.039 Uiso 1 1 calc R U . . .
H17C H 0.7581 0.0706 0.5602 0.039 Uiso 1 1 calc R U . . .
C18 C 1.00179(18) 0.19773(10) 0.58574(15) 0.0303(5) Uani 1 1 d . . . . .
H18A H 1.0407 0.2296 0.6180 0.045 Uiso 1 1 calc R U . . .
H18B H 1.0224 0.1993 0.5246 0.045 Uiso 1 1 calc R U . . .
H18C H 1.0245 0.1594 0.6105 0.045 Uiso 1 1 calc R U . . .
C19 C 0.86832(19) 0.32066(9) 0.58492(15) 0.0290(4) Uani 1 1 d . . . . .
H19A H 0.8310 0.3468 0.6261 0.044 Uiso 1 1 calc R U . . .
H19B H 0.8588 0.3368 0.5260 0.044 Uiso 1 1 calc R U . . .
H19C H 0.9493 0.3179 0.6006 0.044 Uiso 1 1 calc R U . . .
C20 C 0.60672(19) 0.29078(9) 0.55067(14) 0.0265(4) Uani 1 1 d . . . . .
H20A H 0.5336 0.2753 0.5689 0.040 Uiso 1 1 calc R U . . .
H20B H 0.6037 0.2976 0.4877 0.040 Uiso 1 1 calc R U . . .
H20C H 0.6229 0.3282 0.5808 0.040 Uiso 1 1 calc R U . . .
C21 C 0.50049(17) 0.14140(9) 0.77252(16) 0.0302(5) Uani 1 1 d . . . . .
H21A H 0.4615 0.1632 0.7245 0.036 Uiso 1 1 calc R U . . .
H21B H 0.4976 0.1657 0.8260 0.036 Uiso 1 1 calc R U . . .
C22 C 0.44436(17) 0.08241(9) 0.78610(14) 0.0265(4) Uani 1 1 d . . . . .
H22A H 0.3938 0.0721 0.7358 0.032 Uiso 1 1 calc R U . . .
H22B H 0.3994 0.0828 0.8394 0.032 Uiso 1 1 calc R U . . .
C23 C 0.54270(17) 0.03863(9) 0.79501(14) 0.0259(4) Uani 1 1 d . . . . .
H23A H 0.5717 0.0360 0.8560 0.031 Uiso 1 1 calc R U . . .
H23B H 0.5199 -0.0013 0.7746 0.031 Uiso 1 1 calc R U . . .
C24 C 0.62974(17) 0.06563(8) 0.73689(14) 0.0241(4) Uani 1 1 d . . . . .
H24A H 0.7071 0.0519 0.7536 0.029 Uiso 1 1 calc R U . . .
H24B H 0.6135 0.0554 0.6752 0.029 Uiso 1 1 calc R U . . .
C25 C 0.32023(14) 0.36186(8) 0.76016(12) 0.0165(3) Uani 1 1 d . . . . .
C26 C 0.31631(16) 0.33436(9) 0.84189(13) 0.0222(4) Uani 1 1 d . . . . .
H26 H 0.3211 0.3584 0.8925 0.027 Uiso 1 1 calc R U . . .
C27 C 0.30564(17) 0.27333(9) 0.85180(15) 0.0280(4) Uani 1 1 d . . . . .
H27 H 0.3034 0.2565 0.9083 0.034 Uiso 1 1 calc R U . . .
C28 C 0.29838(16) 0.23725(9) 0.77929(15) 0.0279(5) Uani 1 1 d . . . . .
H28 H 0.2891 0.1957 0.7855 0.034 Uiso 1 1 calc R U . . .
C29 C 0.30486(16) 0.26238(9) 0.69735(14) 0.0255(4) Uani 1 1 d . . . . .
H29 H 0.3014 0.2379 0.6472 0.031 Uiso 1 1 calc R U . . .
C30 C 0.31646(15) 0.32369(8) 0.68830(12) 0.0199(4) Uani 1 1 d . . . . .
H30 H 0.3219 0.3400 0.6317 0.024 Uiso 1 1 calc R U . . .
C31 C 0.48002(15) 0.43950(7) 0.75747(11) 0.0152(3) Uani 1 1 d . . . . .
C32 C 0.54742(15) 0.43424(8) 0.68439(12) 0.0180(4) Uani 1 1 d . . . . .
H32 H 0.5112 0.4309 0.6286 0.022 Uiso 1 1 calc R U . . .
C33 C 0.66556(16) 0.43372(8) 0.69041(13) 0.0217(4) Uani 1 1 d . . . . .
H33 H 0.7081 0.4303 0.6392 0.026 Uiso 1 1 calc R U . . .
C34 C 0.72083(16) 0.43809(8) 0.77067(14) 0.0234(4) Uani 1 1 d . . . . .
H34 H 0.8013 0.4375 0.7751 0.028 Uiso 1 1 calc R U . . .
C35 C 0.65743(16) 0.44332(8) 0.84472(13) 0.0228(4) Uani 1 1 d . . . . .
H35 H 0.6943 0.4465 0.9003 0.027 Uiso 1 1 calc R U . . .
C36 C 0.53963(16) 0.44384(8) 0.83732(12) 0.0188(4) Uani 1 1 d . . . . .
H36 H 0.4977 0.4473 0.8888 0.023 Uiso 1 1 calc R U . . .
C37 C 0.28707(15) 0.46105(8) 0.66005(11) 0.0150(3) Uani 1 1 d . . . . .
C38 C 0.33400(15) 0.51114(8) 0.62089(12) 0.0179(4) Uani 1 1 d . . . . .
H38 H 0.4037 0.5263 0.6441 0.022 Uiso 1 1 calc R U . . .
C39 C 0.28294(16) 0.53950(8) 0.54971(12) 0.0205(4) Uani 1 1 d . . . . .
H39 H 0.3179 0.5732 0.5252 0.025 Uiso 1 1 calc R U . . .
C40 C 0.18088(16) 0.51858(8) 0.51431(12) 0.0201(4) Uani 1 1 d . . . . .
H40 H 0.1455 0.5377 0.4656 0.024 Uiso 1 1 calc R U . . .
C41 C 0.13157(15) 0.46928(8) 0.55123(12) 0.0185(4) Uani 1 1 d . . . . .
H41 H 0.0617 0.4545 0.5277 0.022 Uiso 1 1 calc R U . . .
C42 C 0.18364(15) 0.44132(8) 0.62242(11) 0.0167(3) Uani 1 1 d . . . . .
H42 H 0.1480 0.4076 0.6465 0.020 Uiso 1 1 calc R U . . .
C43 C 0.27805(15) 0.47173(8) 0.82603(11) 0.0153(3) Uani 1 1 d . . . . .
C44 C 0.32060(16) 0.52611(8) 0.85701(12) 0.0195(4) Uani 1 1 d . . . . .
H44 H 0.3922 0.5392 0.8379 0.023 Uiso 1 1 calc R U . . .
C45 C 0.26230(17) 0.56167(9) 0.91451(13) 0.0227(4) Uani 1 1 d . . . . .
H45 H 0.2946 0.5980 0.9342 0.027 Uiso 1 1 calc R U . . .
C46 C 0.15689(16) 0.54407(8) 0.94315(12) 0.0217(4) Uani 1 1 d . . . . .
H46 H 0.1168 0.5680 0.9826 0.026 Uiso 1 1 calc R U . . .
C47 C 0.11121(16) 0.49097(8) 0.91308(12) 0.0212(4) Uani 1 1 d . . . . .
H47 H 0.0390 0.4786 0.9317 0.025 Uiso 1 1 calc R U . . .
C48 C 0.17064(15) 0.45578(8) 0.85569(12) 0.0184(4) Uani 1 1 d . . . . .
H48 H 0.1374 0.4197 0.8359 0.022 Uiso 1 1 calc R U . . .
B1 B 0.34110(16) 0.43346(9) 0.75059(13) 0.0147(4) Uani 1 1 d . . . . .


_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
Y1 Cnt1 2.358 . ?
Y1 Cnt2 2.366 . ?
Y1 O1 2.3530(12) . ?
Y1 N1 2.4757(16) . ?
Y1 C4 2.6356(18) . ?
Y1 C12 2.6386(18) . ?
Y1 C3 2.6402(18) . ?
Y1 C1 2.6552(19) . ?
Y1 C11 2.6552(18) . ?
Y1 C5 2.6567(18) . ?
Y1 C13 2.6605(18) . ?
Y1 C2 2.6630(18) . ?
Y1 C14 2.6639(18) . ?
Y1 C15 2.6671(18) . ?
O1 C24 1.462(2) . ?
O1 C21 1.464(2) . ?
C1 C2 1.422(3) . ?
C1 C5 1.424(3) . ?
C1 C6 1.498(3) . ?
C2 C3 1.414(3) . ?
C2 C7 1.502(3) . ?
C3 C4 1.428(3) . ?
C3 C8 1.504(3) . ?
C4 C5 1.418(3) . ?
C4 C9 1.507(3) . ?
C5 C10 1.504(3) . ?
C11 C15 1.418(3) . ?
C11 C12 1.425(3) . ?
C11 C16 1.502(3) . ?
C12 C13 1.418(3) . ?
C12 C17 1.513(3) . ?
C13 C14 1.421(3) . ?
C13 C18 1.505(3) . ?
C14 C15 1.423(3) . ?
C14 C19 1.510(3) . ?
C15 C20 1.505(3) . ?
C21 C22 1.505(3) . ?
C22 C23 1.527(3) . ?
C23 C24 1.511(3) . ?
C25 C30 1.401(3) . ?
C25 C26 1.404(3) . ?
C25 B1 1.643(3) . ?
C26 C27 1.393(3) . ?
C27 C28 1.382(3) . ?
C28 C29 1.387(3) . ?
C29 C30 1.398(3) . ?
C31 C36 1.400(3) . ?
C31 C32 1.402(2) . ?
C31 B1 1.645(3) . ?
C32 C33 1.394(3) . ?
C33 C34 1.382(3) . ?
C34 C35 1.387(3) . ?
C35 C36 1.391(3) . ?
C37 C38 1.403(2) . ?
C37 C42 1.407(2) . ?
C37 B1 1.637(3) . ?
C38 C39 1.390(3) . ?
C39 C40 1.389(3) . ?
C40 C41 1.386(3) . ?
C41 C42 1.391(3) . ?
C43 C44 1.404(3) . ?
C43 C48 1.407(2) . ?
C43 B1 1.643(3) . ?
C44 C45 1.392(3) . ?
C45 C46 1.390(3) . ?
C46 C47 1.388(3) . ?
C47 C48 1.393(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cnt1 Y1 N1 103.3 . . ?
Cnt1 Y1 O1 104.0 . . ?
Cnt2 Y1 N1 105.1 . . ?
Cnt2 Y1 O1 104.7 . . ?
Cnt1 Y1 Cnt2 138.8 . . ?
O1 Y1 N1 90.93(5) . . ?
O1 Y1 C4 132.49(5) . . ?
N1 Y1 C4 101.54(6) . . ?
O1 Y1 C12 87.69(5) . . ?
N1 Y1 C12 126.26(6) . . ?
C4 Y1 C12 118.16(6) . . ?
O1 Y1 C3 109.58(5) . . ?
N1 Y1 C3 128.80(6) . . ?
C4 Y1 C3 31.42(6) . . ?
C12 Y1 C3 101.71(6) . . ?
O1 Y1 C1 84.00(5) . . ?
N1 Y1 C1 86.87(6) . . ?
C4 Y1 C1 51.75(6) . . ?
C12 Y1 C1 146.01(6) . . ?
C3 Y1 C1 51.46(6) . . ?
O1 Y1 C11 79.07(5) . . ?
N1 Y1 C11 96.07(6) . . ?
C4 Y1 C11 142.79(6) . . ?
C12 Y1 C11 31.23(6) . . ?
C3 Y1 C11 132.91(6) . . ?
C1 Y1 C11 162.85(6) . . ?
O1 Y1 C5 113.54(6) . . ?
N1 Y1 C5 77.55(6) . . ?
C4 Y1 C5 31.09(6) . . ?
C12 Y1 C5 149.19(6) . . ?
C3 Y1 C5 51.30(6) . . ?
C1 Y1 C5 31.10(6) . . ?
C11 Y1 C5 165.65(6) . . ?
O1 Y1 C13 118.54(5) . . ?
N1 Y1 C13 123.67(6) . . ?
C4 Y1 C13 92.05(6) . . ?
C12 Y1 C13 31.03(6) . . ?
C3 Y1 C13 87.49(6) . . ?
C1 Y1 C13 138.76(6) . . ?
C11 Y1 C13 51.21(6) . . ?
C5 Y1 C13 121.97(6) . . ?
O1 Y1 C2 81.98(5) . . ?
N1 Y1 C2 117.80(6) . . ?
C4 Y1 C2 51.55(6) . . ?
C12 Y1 C2 115.14(6) . . ?
C3 Y1 C2 30.93(6) . . ?
C1 Y1 C2 31.03(6) . . ?
C11 Y1 C2 141.26(6) . . ?
C5 Y1 C2 51.10(6) . . ?
C13 Y1 C2 113.34(6) . . ?
O1 Y1 C14 130.29(5) . . ?
N1 Y1 C14 93.01(6) . . ?
C4 Y1 C14 95.00(6) . . ?
C12 Y1 C14 51.42(6) . . ?
C3 Y1 C14 105.93(6) . . ?
C1 Y1 C14 145.68(6) . . ?
C11 Y1 C14 51.24(6) . . ?
C5 Y1 C14 115.68(6) . . ?
C13 Y1 C14 30.96(5) . . ?
C2 Y1 C14 136.54(6) . . ?
O1 Y1 C15 103.53(5) . . ?
N1 Y1 C15 77.13(6) . . ?
C4 Y1 C15 123.89(6) . . ?
C12 Y1 C15 51.36(6) . . ?
C3 Y1 C15 136.21(6) . . ?
C1 Y1 C15 162.30(6) . . ?
C11 Y1 C15 30.89(6) . . ?
C5 Y1 C15 134.93(6) . . ?
C13 Y1 C15 51.09(6) . . ?
C2 Y1 C15 164.34(6) . . ?
C14 Y1 C15 30.96(6) . . ?
C24 O1 C21 108.00(14) . . ?
C24 O1 Y1 130.23(11) . . ?
C21 O1 Y1 121.51(11) . . ?
C2 C1 C5 107.44(17) . . ?
C2 C1 C6 126.61(18) . . ?
C5 C1 C6 125.77(17) . . ?
C2 C1 Y1 74.79(11) . . ?
C5 C1 Y1 74.51(10) . . ?
C6 C1 Y1 120.37(13) . . ?
C3 C2 C1 108.28(16) . . ?
C3 C2 C7 124.93(17) . . ?
C1 C2 C7 126.18(18) . . ?
C3 C2 Y1 73.64(10) . . ?
C1 C2 Y1 74.18(10) . . ?
C7 C2 Y1 125.22(13) . . ?
C2 C3 C4 108.29(16) . . ?
C2 C3 C8 124.14(17) . . ?
C4 C3 C8 126.57(17) . . ?
C2 C3 Y1 75.42(10) . . ?
C4 C3 Y1 74.11(10) . . ?
C8 C3 Y1 125.59(13) . . ?
C5 C4 C3 107.31(16) . . ?
C5 C4 C9 125.82(17) . . ?
C3 C4 C9 126.39(17) . . ?
C5 C4 Y1 75.28(10) . . ?
C3 C4 Y1 74.47(10) . . ?
C9 C4 Y1 122.28(13) . . ?
C4 C5 C1 108.66(16) . . ?
C4 C5 C10 126.15(18) . . ?
C1 C5 C10 124.55(18) . . ?
C4 C5 Y1 73.63(10) . . ?
C1 C5 Y1 74.39(11) . . ?
C10 C5 Y1 125.36(12) . . ?
C15 C11 C12 107.99(16) . . ?
C15 C11 C16 124.94(17) . . ?
C12 C11 C16 126.70(18) . . ?
C15 C11 Y1 75.02(10) . . ?
C12 C11 Y1 73.74(10) . . ?
C16 C11 Y1 122.71(13) . . ?
C13 C12 C11 107.85(16) . . ?
C13 C12 C17 124.81(17) . . ?
C11 C12 C17 127.01(18) . . ?
C13 C12 Y1 75.34(10) . . ?
C11 C12 Y1 75.03(10) . . ?
C17 C12 Y1 120.80(12) . . ?
C12 C13 C14 108.26(17) . . ?
C12 C13 C18 124.13(17) . . ?
C14 C13 C18 125.96(17) . . ?
C12 C13 Y1 73.63(10) . . ?
C14 C13 Y1 74.65(10) . . ?
C18 C13 Y1 129.27(14) . . ?
C13 C14 C15 107.76(16) . . ?
C13 C14 C19 125.84(18) . . ?
C15 C14 C19 125.61(17) . . ?
C13 C14 Y1 74.39(10) . . ?
C15 C14 Y1 74.64(10) . . ?
C19 C14 Y1 124.81(13) . . ?
C11 C15 C14 108.12(16) . . ?
C11 C15 C20 125.12(17) . . ?
C14 C15 C20 126.03(17) . . ?
C11 C15 Y1 74.09(10) . . ?
C14 C15 Y1 74.40(10) . . ?
C20 C15 Y1 125.13(13) . . ?
O1 C21 C22 106.96(16) . . ?
C21 C22 C23 104.41(16) . . ?
C24 C23 C22 102.37(15) . . ?
O1 C24 C23 103.95(15) . . ?
C30 C25 C26 115.67(17) . . ?
C30 C25 B1 122.39(16) . . ?
C26 C25 B1 121.64(16) . . ?
C27 C26 C25 122.77(19) . . ?
C28 C27 C26 119.90(19) . . ?
C27 C28 C29 119.26(18) . . ?
C28 C29 C30 120.26(19) . . ?
C29 C30 C25 122.07(18) . . ?
C36 C31 C32 115.31(16) . . ?
C36 C31 B1 122.33(16) . . ?
C32 C31 B1 122.02(16) . . ?
C33 C32 C31 122.56(17) . . ?
C34 C33 C32 120.13(18) . . ?
C33 C34 C35 119.23(18) . . ?
C34 C35 C36 119.76(18) . . ?
C35 C36 C31 123.00(18) . . ?
C38 C37 C42 115.30(16) . . ?
C38 C37 B1 121.57(15) . . ?
C42 C37 B1 122.66(15) . . ?
C39 C38 C37 122.84(17) . . ?
C40 C39 C38 120.12(17) . . ?
C41 C40 C39 118.83(17) . . ?
C40 C41 C42 120.44(17) . . ?
C41 C42 C37 122.47(17) . . ?
C44 C43 C48 115.46(16) . . ?
C44 C43 B1 122.32(15) . . ?
C48 C43 B1 121.76(16) . . ?
C45 C44 C43 122.79(17) . . ?
C46 C45 C44 120.06(18) . . ?
C47 C46 C45 118.90(17) . . ?
C46 C47 C48 120.40(18) . . ?
C47 C48 C43 122.38(17) . . ?
C37 B1 C25 113.28(15) . . ?
C37 B1 C43 103.18(13) . . ?
C25 B1 C43 112.45(14) . . ?
C37 B1 C31 112.60(14) . . ?
C25 B1 C31 103.16(13) . . ?
C43 B1 C31 112.52(14) . . ?

_refine_diff_density_max         1.510
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.061


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
