# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_AL1_a
_database_code_depnum_ccdc_archive 'CCDC 2215833'
loop_
_audit_author_name
_audit_author_address
'Pierre-Louis Lagueux-Tremblay'
;McGill University
Canada
;
_audit_update_record             
;
2022-10-27 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
"Bis(acetonitrile)copper(I) 4,4-difluoro-2,6-diphenyldinaphtho[2,1-d:1',2'-f][1,3,2]dioxaborepin-4-uide"
_chemical_name_common            'Compound 3b'
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H26 B Cu F2 N2 O2'
_chemical_formula_sum            'C36 H26 B Cu F2 N2 O2'
_chemical_formula_weight         630.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   11.0757(3)
_cell_length_b                   14.0725(3)
_cell_length_c                   19.5245(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3043.14(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6817
_cell_measurement_theta_min      7.743
_cell_measurement_theta_max      135.461

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   0.4505
_exptl_transmission_factor_max   0.7536
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.408
_shelx_estimated_absorpt_T_min   0.677
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Photon 200'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52720
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_av_R_equivalents  0.1495
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.872
_diffrn_reflns_theta_max         72.492
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6032
_reflns_number_gt                4358
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.998

_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (J. Appl. Cryst. 2011, 44, 1281-1284)'
_computing_publication_material  'ShelXle (J. Appl. Cryst. 2011, 44, 1281-1284)'
_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)+(0.1343P)²+0.3513P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1599 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6032
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2277
_refine_ls_wR_factor_gt          0.1814
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_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
Cu1 Cu 0.44932(13) 0.15893(10) 0.65501(7) 0.0900(5) Uani 1 1 d . . . . .
F1 F 0.5645(4) 0.3183(4) 0.6086(2) 0.0905(14) Uani 1 1 d . . . . .
O1 O 0.5316(3) 0.4470(3) 0.6856(2) 0.0545(9) Uani 1 1 d . . . . .
N1 N 0.3482(8) 0.1129(6) 0.5865(5) 0.094(2) Uani 1 1 d . . . . .
C1 C 0.3373(4) 0.3336(4) 0.7353(3) 0.0445(10) Uani 1 1 d . . . . .
B1 B 0.4779(7) 0.3751(6) 0.6418(4) 0.0605(16) Uani 1 1 d . . . . .
F2 F 0.4096(5) 0.4236(4) 0.5937(2) 0.0933(15) Uani 1 1 d . . . . .
O2 O 0.4013(3) 0.3053(3) 0.67898(19) 0.0512(9) Uani 1 1 d . . . . .
N2 N 0.5687(8) 0.1319(5) 0.7188(4) 0.090(2) Uani 1 1 d . . . . .
C2 C 0.2098(5) 0.3243(4) 0.7347(3) 0.0494(12) Uani 1 1 d . . . . .
C3 C 0.1462(5) 0.3566(4) 0.7905(3) 0.0530(13) Uani 1 1 d . . . . .
H3 H 0.062747 0.349603 0.791021 0.064 Uiso 1 1 calc R U . . .
C4 C 0.2034(5) 0.4001(4) 0.8469(3) 0.0492(11) Uani 1 1 d . . . . .
C5 C 0.1359(6) 0.4398(5) 0.9014(3) 0.0608(14) Uani 1 1 d . . . . .
H5 H 0.052061 0.435821 0.900594 0.073 Uiso 1 1 calc R U . . .
C6 C 0.1913(6) 0.4838(5) 0.9549(4) 0.0665(16) Uani 1 1 d . . . . .
H6 H 0.145755 0.509064 0.990528 0.080 Uiso 1 1 calc R U . . .
C7 C 0.3169(7) 0.4907(5) 0.9560(4) 0.0653(16) Uani 1 1 d . . . . .
H7 H 0.354483 0.521444 0.992419 0.078 Uiso 1 1 calc R U . . .
C8 C 0.3854(6) 0.4533(4) 0.9049(3) 0.0558(13) Uani 1 1 d . . . . .
H8 H 0.468998 0.458701 0.906829 0.067 Uiso 1 1 calc R U . . .
C9 C 0.3307(5) 0.4057(4) 0.8482(3) 0.0465(11) Uani 1 1 d . . . . .
C10 C 0.3987(5) 0.3680(4) 0.7926(3) 0.0457(11) Uani 1 1 d . . . . .
C11 C 0.5326(5) 0.3696(4) 0.7934(3) 0.0480(11) Uani 1 1 d . . . . .
C12 C 0.5939(5) 0.4166(4) 0.7414(3) 0.0489(11) Uani 1 1 d . . . . .
C13 C 0.7195(5) 0.4359(4) 0.7453(3) 0.0522(12) Uani 1 1 d . . . . .
C14 C 0.7819(5) 0.4001(5) 0.8005(3) 0.0592(14) Uani 1 1 d . . . . .
H14 H 0.863486 0.414428 0.804805 0.071 Uiso 1 1 calc R U . . .
C15 C 0.7275(5) 0.3427(4) 0.8506(3) 0.0559(12) Uani 1 1 d . . . . .
C16 C 0.7943(6) 0.2997(5) 0.9046(4) 0.0656(16) Uani 1 1 d . . . . .
H16 H 0.876993 0.310462 0.907479 0.079 Uiso 1 1 calc R U . . .
C17 C 0.7411(7) 0.2439(6) 0.9517(4) 0.0737(19) Uani 1 1 d . . . . .
H17 H 0.786682 0.217518 0.986897 0.088 Uiso 1 1 calc R U . . .
C18 C 0.6170(7) 0.2256(6) 0.9476(4) 0.0724(18) Uani 1 1 d . . . . .
H18 H 0.580850 0.185664 0.979565 0.087 Uiso 1 1 calc R U . . .
C19 C 0.5481(6) 0.2660(5) 0.8968(3) 0.0601(14) Uani 1 1 d . . . . .
H19 H 0.465828 0.252987 0.894795 0.072 Uiso 1 1 calc R U . . .
C20 C 0.6003(5) 0.3270(4) 0.8477(3) 0.0515(12) Uani 1 1 d . . . . .
C21 C 0.1420(5) 0.2804(5) 0.6772(3) 0.0579(14) Uani 1 1 d . . . . .
C22 C 0.1567(6) 0.3088(5) 0.6094(4) 0.0648(15) Uani 1 1 d . . . . .
H22 H 0.216991 0.352178 0.598345 0.078 Uiso 1 1 calc R U . . .
C23 C 0.0816(7) 0.2728(6) 0.5575(4) 0.079(2) Uani 1 1 d . . . . .
H23 H 0.091380 0.292901 0.512506 0.095 Uiso 1 1 calc R U . . .
C24 C -0.0059(9) 0.2079(7) 0.5737(5) 0.096(3) Uani 1 1 d . . . . .
H24 H -0.055572 0.183799 0.539451 0.115 Uiso 1 1 calc R U . . .
C25 C -0.0205(9) 0.1785(7) 0.6399(5) 0.097(3) Uani 1 1 d . . . . .
H25 H -0.080603 0.134665 0.650442 0.117 Uiso 1 1 calc R U . . .
C26 C 0.0530(7) 0.2131(6) 0.6912(4) 0.0748(18) Uani 1 1 d . . . . .
H26 H 0.042960 0.191239 0.735754 0.090 Uiso 1 1 calc R U . . .
C27 C 0.7827(5) 0.4956(5) 0.6936(3) 0.0580(14) Uani 1 1 d . . . . .
C28 C 0.8935(6) 0.4676(6) 0.6683(4) 0.0720(19) Uani 1 1 d . . . . .
H28 H 0.926527 0.409780 0.681720 0.086 Uiso 1 1 calc R U . . .
C29 C 0.9562(7) 0.5257(7) 0.6225(5) 0.085(2) Uani 1 1 d . . . . .
H29 H 1.030218 0.506081 0.604974 0.102 Uiso 1 1 calc R U . . .
C30 C 0.9091(7) 0.6115(7) 0.6034(5) 0.083(2) Uani 1 1 d . . . . .
H30 H 0.952156 0.650569 0.573810 0.100 Uiso 1 1 calc R U . . .
C31 C 0.7991(7) 0.6403(5) 0.6275(4) 0.0742(19) Uani 1 1 d . . . . .
H31 H 0.766951 0.698262 0.613756 0.089 Uiso 1 1 calc R U . . .
C32 C 0.7357(6) 0.5828(5) 0.6726(4) 0.0627(15) Uani 1 1 d . . . . .
H32 H 0.661048 0.602617 0.689034 0.075 Uiso 1 1 calc R U . . .
C33 C 0.6459(9) 0.1115(6) 0.7543(5) 0.085(2) Uani 1 1 d . . . . .
C34 C 0.7429(11) 0.0837(7) 0.8004(6) 0.111(4) Uani 1 1 d . . . . .
H34A H 0.773637 0.022692 0.786990 0.166 Uiso 1 1 calc R U . . .
H34B H 0.712425 0.080091 0.846401 0.166 Uiso 1 1 calc R U . . .
H34C H 0.806515 0.129894 0.798343 0.166 Uiso 1 1 calc R U . . .
C35 C 0.2843(9) 0.0823(6) 0.5461(5) 0.086(2) Uani 1 1 d . . . . .
C36 C 0.2028(11) 0.0411(10) 0.4972(6) 0.118(4) Uani 1 1 d . . . . .
H36A H 0.226214 -0.023418 0.488228 0.177 Uiso 1 1 calc R U . . .
H36B H 0.205438 0.076931 0.455416 0.177 Uiso 1 1 calc R U . . .
H36C H 0.122204 0.042127 0.515317 0.177 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
Cu1 N2 1.856(9) . ?
Cu1 N1 1.862(9) . ?
Cu1 O2 2.178(4) . ?
F1 B1 1.407(9) . ?
O1 C12 1.358(7) . ?
O1 B1 1.454(9) . ?
N1 C35 1.143(12) . ?
C1 O2 1.368(6) . ?
C1 C10 1.396(7) . ?
C1 C2 1.418(7) . ?
B1 F2 1.385(8) . ?
B1 O2 1.487(8) . ?
N2 C33 1.138(12) . ?
C2 C3 1.374(8) . ?
C2 C21 1.483(8) . ?
C3 C4 1.411(8) . ?
C3 H3 0.9300 . ?
C4 C9 1.413(7) . ?
C4 C5 1.415(8) . ?
C5 C6 1.361(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.361(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.428(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.423(8) . ?
C10 C11 1.484(7) . ?
C11 C12 1.390(8) . ?
C11 C20 1.429(8) . ?
C12 C13 1.419(8) . ?
C13 C14 1.377(9) . ?
C13 C27 1.488(9) . ?
C14 C15 1.404(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.424(8) . ?
C15 C20 1.427(8) . ?
C16 C17 1.344(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.401(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.412(8) . ?
C19 H19 0.9300 . ?
C21 C22 1.393(10) . ?
C21 C26 1.394(10) . ?
C22 C23 1.405(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.368(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.380(9) . ?
C27 C32 1.395(9) . ?
C28 C29 1.397(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.366(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.367(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.386(10) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.455(14) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.436(14) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 147.1(3) . . ?
N2 Cu1 O2 102.9(2) . . ?
N1 Cu1 O2 109.7(3) . . ?
C12 O1 B1 117.4(5) . . ?
C35 N1 Cu1 177.5(9) . . ?
O2 C1 C10 119.5(4) . . ?
O2 C1 C2 118.8(5) . . ?
C10 C1 C2 121.6(5) . . ?
F2 B1 F1 109.9(6) . . ?
F2 B1 O1 106.2(6) . . ?
F1 B1 O1 112.9(6) . . ?
F2 B1 O2 110.1(5) . . ?
F1 B1 O2 103.8(6) . . ?
O1 B1 O2 113.9(5) . . ?
C1 O2 B1 119.8(5) . . ?
C1 O2 Cu1 125.0(3) . . ?
B1 O2 Cu1 112.3(4) . . ?
C33 N2 Cu1 175.0(8) . . ?
C3 C2 C1 118.1(5) . . ?
C3 C2 C21 118.6(5) . . ?
C1 C2 C21 123.3(5) . . ?
C2 C3 C4 122.2(5) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C9 119.0(5) . . ?
C3 C4 C5 121.4(5) . . ?
C9 C4 C5 119.5(5) . . ?
C6 C5 C4 121.2(6) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.6(6) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 121.2(6) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 121.0(6) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C10 119.6(5) . . ?
C4 C9 C8 117.6(5) . . ?
C10 C9 C8 122.8(5) . . ?
C1 C10 C9 118.9(5) . . ?
C1 C10 C11 120.0(5) . . ?
C9 C10 C11 121.0(5) . . ?
C12 C11 C20 119.0(5) . . ?
C12 C11 C10 119.2(5) . . ?
C20 C11 C10 121.7(5) . . ?
O1 C12 C11 119.2(5) . . ?
O1 C12 C13 118.7(5) . . ?
C11 C12 C13 122.1(5) . . ?
C14 C13 C12 117.6(5) . . ?
C14 C13 C27 120.1(5) . . ?
C12 C13 C27 122.2(5) . . ?
C13 C14 C15 122.8(5) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C16 122.6(5) . . ?
C14 C15 C20 119.0(5) . . ?
C16 C15 C20 118.5(6) . . ?
C17 C16 C15 121.8(6) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 119.9(6) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.6(7) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 121.0(6) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 118.1(5) . . ?
C19 C20 C11 122.9(5) . . ?
C15 C20 C11 118.9(5) . . ?
C22 C21 C26 117.6(6) . . ?
C22 C21 C2 122.7(6) . . ?
C26 C21 C2 119.5(6) . . ?
C21 C22 C23 120.8(7) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 119.6(8) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 120.3(8) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.6(8) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 121.1(8) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C28 C27 C32 118.5(6) . . ?
C28 C27 C13 120.0(6) . . ?
C32 C27 C13 121.3(5) . . ?
C27 C28 C29 120.3(7) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 120.1(7) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.6(7) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 119.8(7) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C27 120.7(6) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
N2 C33 C34 178.6(11) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C35 C36 177.8(12) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         0.435
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.105



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