# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelx
_audit_block_doi                 10.5517/cc1jkg5q
_database_code_depnum_ccdc_archive 'CCDC 1416953'
_audit_update_record             
;
2015-11-20 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H44 B I N O0.50'
_chemical_formula_sum            'C41 H44 B I N O0.50'
_chemical_formula_weight         696.48

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'
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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.094(3)
_cell_length_b                   9.7806(12)
_cell_length_c                   15.9792(18)
_cell_angle_alpha                90
_cell_angle_beta                 94.232(3)
_cell_angle_gamma                90
_cell_volume                     3599.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6591
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      23.3

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             1436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.919
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28408
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.768
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7315
_reflns_number_gt                4264
_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       'APEXII (Bruker, 2012)'
_computing_cell_refinement       'APEXII/SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2012)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997) '
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'



_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)+(0.0508P)²+4.4518P] 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         7315
_refine_ls_number_parameters     432
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
C1 C 0.4452(12) 0.348(2) 0.5332(6) 0.066(5) Uani 0.5 1 d D U P A 1
H1A H 0.4867 0.3396 0.5352 0.099 Uiso 0.5 1 calc R U P A 1
H1B H 0.4319 0.4046 0.4868 0.099 Uiso 0.5 1 calc R U P A 1
H1C H 0.4280 0.2586 0.5265 0.099 Uiso 0.5 1 calc R U P A 1
C1' C 0.4383(12) 0.3976(19) 0.5221(6) 0.050(4) Uani 0.5 1 d D U P A 2
H1'1 H 0.4287 0.4824 0.4942 0.075 Uiso 0.5 1 calc R U P A 2
H1'2 H 0.4144 0.3259 0.4973 0.075 Uiso 0.5 1 calc R U P A 2
H1'3 H 0.4784 0.3765 0.5164 0.075 Uiso 0.5 1 calc R U P A 2
C2 C 0.36946(15) 0.4239(4) 0.6331(2) 0.0472(9) Uani 1 1 d . . . . .
C3 C 0.31983(17) 0.4074(5) 0.5795(3) 0.0705(13) Uani 1 1 d . . . . .
H3 H 0.3218 0.3817 0.5237 0.085 Uiso 1 1 calc R U . . .
C4 C 0.26831(18) 0.4306(6) 0.6126(3) 0.0753(14) Uani 1 1 d . . . . .
H4 H 0.2343 0.4203 0.5783 0.090 Uiso 1 1 calc R U . . .
C5 C 0.26424(15) 0.4692(4) 0.6963(3) 0.0556(11) Uani 1 1 d . . . . .
C6 C 0.20989(17) 0.4958(5) 0.7288(3) 0.0737(14) Uani 1 1 d . . . . .
H6 H 0.1760 0.4867 0.6940 0.088 Uiso 1 1 calc R U . . .
C7 C 0.2064(2) 0.5341(6) 0.8092(3) 0.0804(15) Uani 1 1 d . . . . .
H7 H 0.1702 0.5504 0.8292 0.096 Uiso 1 1 calc R U . . .
C8 C 0.25596(19) 0.5494(5) 0.8621(3) 0.0724(13) Uani 1 1 d . . . . .
H8 H 0.2529 0.5770 0.9173 0.087 Uiso 1 1 calc R U . . .
C9 C 0.30972(17) 0.5242(4) 0.8341(3) 0.0573(11) Uani 1 1 d . . . . .
H9 H 0.3427 0.5335 0.8707 0.069 Uiso 1 1 calc R U . . .
C10 C 0.31522(14) 0.4845(4) 0.7504(2) 0.0444(9) Uani 1 1 d . . . . .
C11 C 0.36882(14) 0.4606(4) 0.7149(2) 0.0399(8) Uani 1 1 d . . . . .
C15 C 0.46490(14) 0.4406(4) 0.6769(2) 0.0386(8) Uani 1 1 d . . . . .
N1 N 0.42808(12) 0.4101(3) 0.61288(17) 0.0466(8) Uani 1 1 d D . . . .
C12 C 0.43069(14) 0.4767(3) 0.7516(2) 0.0372(8) Uani 1 1 d . . . . .
C13 C 0.44138(16) 0.6268(4) 0.7770(3) 0.0526(10) Uani 1 1 d . . . . .
H13A H 0.4341 0.6845 0.7288 0.079 Uiso 1 1 calc R U . . .
H13B H 0.4809 0.6378 0.7989 0.079 Uiso 1 1 calc R U . . .
H13C H 0.4158 0.6518 0.8192 0.079 Uiso 1 1 calc R U . . .
C14 C 0.44473(16) 0.3756(4) 0.8238(2) 0.0476(9) Uani 1 1 d . . . . .
H14A H 0.4228 0.3993 0.8704 0.071 Uiso 1 1 calc R U . . .
H14B H 0.4854 0.3798 0.8408 0.071 Uiso 1 1 calc R U . . .
H14C H 0.4348 0.2846 0.8054 0.071 Uiso 1 1 calc R U . . .
C16 C 0.52668(14) 0.4410(4) 0.6726(2) 0.0408(8) Uani 1 1 d . . . . .
H16 H 0.5414 0.4100 0.6234 0.049 Uiso 1 1 calc R U . . .
C17 C 0.56444(14) 0.4830(4) 0.7343(2) 0.0433(9) Uani 1 1 d . . . . .
H17 H 0.5487 0.5123 0.7832 0.052 Uiso 1 1 calc R U . . .
C18 C 0.62792(14) 0.4883(4) 0.7343(2) 0.0412(8) Uani 1 1 d . . . . .
C19 C 0.65869(15) 0.5573(4) 0.7994(2) 0.0491(9) Uani 1 1 d . . . . .
H19 H 0.6387 0.5994 0.8407 0.059 Uiso 1 1 calc R U . . .
C20 C 0.71830(15) 0.5641(4) 0.8036(2) 0.0494(9) Uani 1 1 d . . . . .
H20 H 0.7377 0.6110 0.8479 0.059 Uiso 1 1 calc R U . . .
C21 C 0.75057(14) 0.5029(4) 0.7434(2) 0.0448(9) Uani 1 1 d . . . . .
C22 C 0.71896(15) 0.4355(4) 0.6774(2) 0.0463(9) Uani 1 1 d . . . . .
H22 H 0.7390 0.3949 0.6355 0.056 Uiso 1 1 calc R U . . .
C23 C 0.65936(15) 0.4272(4) 0.6724(2) 0.0456(9) Uani 1 1 d . . . . .
H23 H 0.6399 0.3811 0.6279 0.055 Uiso 1 1 calc R U . . .
C24 C 0.85279(14) 0.4837(4) 0.6702(2) 0.0408(8) Uani 1 1 d . . . . .
C25 C 0.89478(15) 0.3795(4) 0.6663(2) 0.0467(9) Uani 1 1 d . . . . .
C26 C 0.92122(16) 0.3574(4) 0.5924(2) 0.0518(10) Uani 1 1 d . . . . .
H26 H 0.9476 0.2859 0.5901 0.062 Uiso 1 1 calc R U . . .
C27 C 0.90995(15) 0.4374(5) 0.5222(2) 0.0516(10) Uani 1 1 d . . . . .
C28 C 0.87119(16) 0.5443(4) 0.5277(2) 0.0525(10) Uani 1 1 d . . . . .
H28 H 0.8646 0.6026 0.4820 0.063 Uiso 1 1 calc R U . . .
C29 C 0.84183(14) 0.5675(4) 0.5990(2) 0.0459(9) Uani 1 1 d . . . . .
C30 C 0.91216(19) 0.2893(4) 0.7403(3) 0.0621(11) Uani 1 1 d . . . . .
H30A H 0.9358 0.3405 0.7811 0.093 Uiso 1 1 calc R U . . .
H30B H 0.9338 0.2124 0.7220 0.093 Uiso 1 1 calc R U . . .
H30C H 0.8780 0.2575 0.7650 0.093 Uiso 1 1 calc R U . . .
C31 C 0.93912(19) 0.4078(6) 0.4425(3) 0.0736(14) Uani 1 1 d . . . . .
H31A H 0.9802 0.3991 0.4552 0.110 Uiso 1 1 calc R U . . .
H31B H 0.9316 0.4814 0.4034 0.110 Uiso 1 1 calc R U . . .
H31C H 0.9240 0.3242 0.4182 0.110 Uiso 1 1 calc R U . . .
C32 C 0.80084(18) 0.6883(4) 0.5985(3) 0.0609(11) Uani 1 1 d . . . . .
H32A H 0.8147 0.7593 0.5636 0.091 Uiso 1 1 calc R U . . .
H32B H 0.7991 0.7220 0.6547 0.091 Uiso 1 1 calc R U . . .
H32C H 0.7628 0.6602 0.5770 0.091 Uiso 1 1 calc R U . . .
C33 C 0.85150(14) 0.5239(4) 0.8401(2) 0.0426(9) Uani 1 1 d . . . . .
C34 C 0.89448(15) 0.6253(4) 0.8542(2) 0.0455(9) Uani 1 1 d . . . . .
C35 C 0.92236(16) 0.6420(4) 0.9332(2) 0.0505(10) Uani 1 1 d . . . . .
H35 H 0.9497 0.7114 0.9416 0.061 Uiso 1 1 calc R U . . .
C36 C 0.91104(16) 0.5594(4) 1.0000(2) 0.0509(10) Uani 1 1 d . . . . .
C37 C 0.86986(16) 0.4589(4) 0.9858(2) 0.0526(10) Uani 1 1 d . . . . .
H37 H 0.8620 0.4017 1.0300 0.063 Uiso 1 1 calc R U . . .
C38 C 0.83965(15) 0.4390(4) 0.9087(2) 0.0464(9) Uani 1 1 d . . . . .
C39 C 0.91176(19) 0.7190(5) 0.7847(3) 0.0664(12) Uani 1 1 d . . . . .
H39A H 0.9364 0.7903 0.8083 0.100 Uiso 1 1 calc R U . . .
H39B H 0.8776 0.7585 0.7567 0.100 Uiso 1 1 calc R U . . .
H39C H 0.9322 0.6674 0.7452 0.100 Uiso 1 1 calc R U . . .
C40 C 0.9432(2) 0.5810(5) 1.0847(3) 0.0734(13) Uani 1 1 d . . . . .
H40A H 0.9840 0.5657 1.0803 0.110 Uiso 1 1 calc R U . . .
H40B H 0.9290 0.5181 1.1244 0.110 Uiso 1 1 calc R U . . .
H40C H 0.9372 0.6730 1.1031 0.110 Uiso 1 1 calc R U . . .
C41 C 0.79669(19) 0.3219(5) 0.9014(3) 0.0633(11) Uani 1 1 d . . . . .
H41A H 0.8103 0.2488 0.9378 0.095 Uiso 1 1 calc R U . . .
H41B H 0.7929 0.2898 0.8445 0.095 Uiso 1 1 calc R U . . .
H41C H 0.7596 0.3528 0.9174 0.095 Uiso 1 1 calc R U . . .
B1 B 0.81864(17) 0.5046(4) 0.7513(3) 0.0431(10) Uani 1 1 d . . . . .
I1 I 0.59400(2) 0.21987(5) 0.47083(2) 0.09124(18) Uani 1 1 d . . . . .
O1W O 0.4527(3) 0.0964(6) 0.5619(4) 0.0749(18) Uani 0.5 1 d D . P . .
H1W H 0.483(3) 0.119(9) 0.532(6) 0.112 Uiso 0.5 1 d D U P . .
H2W H 0.437(4) 0.013(6) 0.548(6) 0.112 Uiso 0.5 1 d D U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.491(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1' N1 1.491(7) . ?
C1' H1'1 0.9600 . ?
C1' H1'2 0.9600 . ?
C1' H1'3 0.9600 . ?
C2 C11 1.356(5) . ?
C2 C3 1.389(5) . ?
C2 N1 1.421(4) . ?
C3 C4 1.357(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(6) . ?
C4 H4 0.9300 . ?
C5 C10 1.417(5) . ?
C5 C6 1.418(5) . ?
C6 C7 1.345(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.380(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.407(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.419(5) . ?
C11 C12 1.512(4) . ?
C15 N1 1.315(4) . ?
C15 C16 1.434(5) . ?
C15 C12 1.521(5) . ?
C12 C14 1.536(5) . ?
C12 C13 1.538(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 C17 1.332(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.467(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(5) . ?
C18 C23 1.403(5) . ?
C19 C20 1.375(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.394(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.403(5) . ?
C21 B1 1.568(5) . ?
C22 C23 1.375(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.410(5) . ?
C24 C25 1.411(5) . ?
C24 B1 1.579(5) . ?
C25 C26 1.386(5) . ?
C25 C30 1.506(5) . ?
C26 C27 1.377(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(6) . ?
C27 C31 1.512(5) . ?
C28 C29 1.387(5) . ?
C28 H28 0.9300 . ?
C29 C32 1.514(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.410(5) . ?
C33 C38 1.418(5) . ?
C33 B1 1.571(5) . ?
C34 C35 1.385(5) . ?
C34 C39 1.515(5) . ?
C35 C36 1.379(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.375(6) . ?
C36 C40 1.509(5) . ?
C37 C38 1.385(5) . ?
C37 H37 0.9300 . ?
C38 C41 1.514(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
O1W H1W 0.91(2) . ?
O1W H2W 0.92(2) . ?

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
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C1' H1'1 109.5 . . ?
N1 C1' H1'2 109.5 . . ?
H1'1 C1' H1'2 109.5 . . ?
N1 C1' H1'3 109.5 . . ?
H1'1 C1' H1'3 109.5 . . ?
H1'2 C1' H1'3 109.5 . . ?
C11 C2 C3 123.9(3) . . ?
C11 C2 N1 108.8(3) . . ?
C3 C2 N1 127.3(3) . . ?
C4 C3 C2 116.6(4) . . ?
C4 C3 H3 121.7 . . ?
C2 C3 H3 121.7 . . ?
C3 C4 C5 122.7(4) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C4 C5 C10 120.0(3) . . ?
C4 C5 C6 121.6(4) . . ?
C10 C5 C6 118.4(4) . . ?
C7 C6 C5 121.2(4) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 120.7(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.4(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C5 118.7(3) . . ?
C9 C10 C11 124.6(3) . . ?
C5 C10 C11 116.6(3) . . ?
C2 C11 C10 120.1(3) . . ?
C2 C11 C12 108.9(3) . . ?
C10 C11 C12 130.9(3) . . ?
N1 C15 C16 123.5(3) . . ?
N1 C15 C12 108.6(3) . . ?
C16 C15 C12 127.8(3) . . ?
C15 N1 C2 112.0(3) . . ?
C15 N1 C1 124.0(11) . . ?
C2 N1 C1 123.4(11) . . ?
C15 N1 C1' 129.4(11) . . ?
C2 N1 C1' 116.8(10) . . ?
C11 C12 C15 101.6(3) . . ?
C11 C12 C14 111.4(3) . . ?
C15 C12 C14 110.3(3) . . ?
C11 C12 C13 109.3(3) . . ?
C15 C12 C13 110.3(3) . . ?
C14 C12 C13 113.3(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C16 C15 124.4(3) . . ?
C17 C16 H16 117.8 . . ?
C15 C16 H16 117.8 . . ?
C16 C17 C18 127.6(3) . . ?
C16 C17 H17 116.2 . . ?
C18 C17 H17 116.2 . . ?
C19 C18 C23 118.1(3) . . ?
C19 C18 C17 118.2(3) . . ?
C23 C18 C17 123.7(3) . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 122.0(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C22 116.5(3) . . ?
C20 C21 B1 121.6(3) . . ?
C22 C21 B1 121.9(3) . . ?
C23 C22 C21 122.3(3) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C22 C23 C18 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C29 C24 C25 117.9(3) . . ?
C29 C24 B1 121.1(3) . . ?
C25 C24 B1 121.1(3) . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 C30 118.0(4) . . ?
C24 C25 C30 122.2(3) . . ?
C27 C26 C25 122.5(4) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C26 C27 C28 117.5(3) . . ?
C26 C27 C31 120.6(4) . . ?
C28 C27 C31 121.9(4) . . ?
C27 C28 C29 122.3(4) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C28 C29 C24 119.9(4) . . ?
C28 C29 C32 117.8(4) . . ?
C24 C29 C32 122.2(3) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 117.5(3) . . ?
C34 C33 B1 121.1(3) . . ?
C38 C33 B1 121.4(3) . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 C39 117.8(3) . . ?
C33 C34 C39 121.9(3) . . ?
C36 C35 C34 122.3(4) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C37 C36 C35 117.4(4) . . ?
C37 C36 C40 122.5(4) . . ?
C35 C36 C40 120.2(4) . . ?
C36 C37 C38 123.0(4) . . ?
C36 C37 H37 118.5 . . ?
C38 C37 H37 118.5 . . ?
C37 C38 C33 119.5(3) . . ?
C37 C38 C41 117.3(4) . . ?
C33 C38 C41 123.1(3) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C21 B1 C33 119.2(3) . . ?
C21 B1 C24 119.4(3) . . ?
C33 B1 C24 121.3(3) . . ?
H1W O1W H2W 113(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C2 C3 C4 0.3(7) . . . . ?
N1 C2 C3 C4 -177.8(4) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C3 C4 C5 C10 -0.5(8) . . . . ?
C3 C4 C5 C6 178.5(5) . . . . ?
C4 C5 C6 C7 -179.4(5) . . . . ?
C10 C5 C6 C7 -0.3(7) . . . . ?
C5 C6 C7 C8 0.4(8) . . . . ?
C6 C7 C8 C9 -0.8(8) . . . . ?
C7 C8 C9 C10 1.0(7) . . . . ?
C8 C9 C10 C5 -0.9(6) . . . . ?
C8 C9 C10 C11 177.9(4) . . . . ?
C4 C5 C10 C9 179.7(4) . . . . ?
C6 C5 C10 C9 0.6(6) . . . . ?
C4 C5 C10 C11 0.8(6) . . . . ?
C6 C5 C10 C11 -178.3(4) . . . . ?
C3 C2 C11 C10 0.0(6) . . . . ?
N1 C2 C11 C10 178.4(3) . . . . ?
C3 C2 C11 C12 -176.6(4) . . . . ?
N1 C2 C11 C12 1.8(4) . . . . ?
C9 C10 C11 C2 -179.3(4) . . . . ?
C5 C10 C11 C2 -0.5(5) . . . . ?
C9 C10 C11 C12 -3.6(6) . . . . ?
C5 C10 C11 C12 175.2(4) . . . . ?
C16 C15 N1 C2 -177.2(3) . . . . ?
C12 C15 N1 C2 1.6(4) . . . . ?
C16 C15 N1 C1 11.8(11) . . . . ?
C12 C15 N1 C1 -169.5(10) . . . . ?
C16 C15 N1 C1' -13.5(10) . . . . ?
C12 C15 N1 C1' 165.3(9) . . . . ?
C11 C2 N1 C15 -2.2(5) . . . . ?
C3 C2 N1 C15 176.2(4) . . . . ?
C11 C2 N1 C1 168.9(9) . . . . ?
C3 C2 N1 C1 -12.7(11) . . . . ?
C11 C2 N1 C1' -168.2(9) . . . . ?
C3 C2 N1 C1' 10.2(10) . . . . ?
C2 C11 C12 C15 -0.9(4) . . . . ?
C10 C11 C12 C15 -177.0(4) . . . . ?
C2 C11 C12 C14 -118.4(3) . . . . ?
C10 C11 C12 C14 65.5(5) . . . . ?
C2 C11 C12 C13 115.7(3) . . . . ?
C10 C11 C12 C13 -60.5(5) . . . . ?
N1 C15 C12 C11 -0.4(4) . . . . ?
C16 C15 C12 C11 178.2(3) . . . . ?
N1 C15 C12 C14 117.9(3) . . . . ?
C16 C15 C12 C14 -63.5(4) . . . . ?
N1 C15 C12 C13 -116.3(3) . . . . ?
C16 C15 C12 C13 62.4(5) . . . . ?
N1 C15 C16 C17 173.9(4) . . . . ?
C12 C15 C16 C17 -4.6(6) . . . . ?
C15 C16 C17 C18 -179.1(3) . . . . ?
C16 C17 C18 C19 169.1(4) . . . . ?
C16 C17 C18 C23 -11.2(6) . . . . ?
C23 C18 C19 C20 -0.7(6) . . . . ?
C17 C18 C19 C20 179.0(4) . . . . ?
C18 C19 C20 C21 0.0(6) . . . . ?
C19 C20 C21 C22 0.9(6) . . . . ?
C19 C20 C21 B1 -176.7(4) . . . . ?
C20 C21 C22 C23 -1.2(6) . . . . ?
B1 C21 C22 C23 176.4(4) . . . . ?
C21 C22 C23 C18 0.5(6) . . . . ?
C19 C18 C23 C22 0.5(6) . . . . ?
C17 C18 C23 C22 -179.2(4) . . . . ?
C29 C24 C25 C26 -3.7(5) . . . . ?
B1 C24 C25 C26 175.6(3) . . . . ?
C29 C24 C25 C30 176.6(3) . . . . ?
B1 C24 C25 C30 -4.1(5) . . . . ?
C24 C25 C26 C27 2.7(6) . . . . ?
C30 C25 C26 C27 -177.6(4) . . . . ?
C25 C26 C27 C28 0.9(6) . . . . ?
C25 C26 C27 C31 -178.9(4) . . . . ?
C26 C27 C28 C29 -3.5(6) . . . . ?
C31 C27 C28 C29 176.3(4) . . . . ?
C27 C28 C29 C24 2.4(6) . . . . ?
C27 C28 C29 C32 179.4(4) . . . . ?
C25 C24 C29 C28 1.2(5) . . . . ?
B1 C24 C29 C28 -178.1(3) . . . . ?
C25 C24 C29 C32 -175.6(3) . . . . ?
B1 C24 C29 C32 5.1(5) . . . . ?
C38 C33 C34 C35 -1.8(5) . . . . ?
B1 C33 C34 C35 179.0(3) . . . . ?
C38 C33 C34 C39 178.3(3) . . . . ?
B1 C33 C34 C39 -0.9(5) . . . . ?
C33 C34 C35 C36 2.0(6) . . . . ?
C39 C34 C35 C36 -178.0(4) . . . . ?
C34 C35 C36 C37 -0.8(6) . . . . ?
C34 C35 C36 C40 179.2(4) . . . . ?
C35 C36 C37 C38 -0.6(6) . . . . ?
C40 C36 C37 C38 179.3(4) . . . . ?
C36 C37 C38 C33 0.8(6) . . . . ?
C36 C37 C38 C41 178.4(4) . . . . ?
C34 C33 C38 C37 0.4(5) . . . . ?
B1 C33 C38 C37 179.6(3) . . . . ?
C34 C33 C38 C41 -177.0(4) . . . . ?
B1 C33 C38 C41 2.2(5) . . . . ?
C20 C21 B1 C33 23.1(6) . . . . ?
C22 C21 B1 C33 -154.4(4) . . . . ?
C20 C21 B1 C24 -158.2(4) . . . . ?
C22 C21 B1 C24 24.3(6) . . . . ?
C34 C33 B1 C21 -127.8(4) . . . . ?
C38 C33 B1 C21 53.1(5) . . . . ?
C34 C33 B1 C24 53.5(5) . . . . ?
C38 C33 B1 C24 -125.6(4) . . . . ?
C29 C24 B1 C21 54.7(5) . . . . ?
C25 C24 B1 C21 -124.6(4) . . . . ?
C29 C24 B1 C33 -126.7(4) . . . . ?
C25 C24 B1 C33 54.1(5) . . . . ?

_refine_diff_density_max         1.181
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.060


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane(90%) and Dichloromethane(10%) '
