# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl
#TrackingRef '13069_web_deposit_cif_file_0_FirasatHussain_1344257587.SSDU1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H24 N O2 Cl'
_chemical_formula_sum            'C18 H24 Cl N O2'
_chemical_formula_weight         321.83
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_cell_setting           monoclinic

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

_cell_length_a                   8.117(5)
_cell_length_b                   7.669(5)
_cell_length_c                   28.305(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 94.859(5)
_cell_angle_gamma                90.000
_cell_volume                     1755.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2805
_cell_measurement_theta_min      3.0017
_cell_measurement_theta_max      29.2601

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91425
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14095
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.67
_reflns_number_total             6662
_reflns_number_gt                4473
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis RED (Oxford, 2011)'
_computing_cell_refinement       'CrysAlis RED (Oxford, 2011)'
_computing_data_reduction        'CrysAlis RED (Oxford, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0457P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(7)
_refine_ls_number_reflns         6662
_refine_ls_number_parameters     405
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1188
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.1796(4) -0.4875(5) 0.24733(11) 0.0443(9) Uani 1 1 d . . .
H11A H 0.0836 -0.5271 0.2625 0.053 Uiso 1 1 calc R . .
H11B H 0.1630 -0.3655 0.2393 0.053 Uiso 1 1 calc R . .
C79 C 0.3323(4) -0.5048(5) 0.28226(12) 0.0461(9) Uani 1 1 d . . .
H79 H 0.4246 -0.4449 0.2690 0.055 Uiso 1 1 calc R . .
O1 O 0.3745(3) -0.6810(3) 0.28889(9) 0.0662(8) Uani 1 1 d . . .
H1 H 0.3912 -0.7249 0.2633 0.099 Uiso 1 1 calc R . .
O2 O 0.4848(3) -0.1557(3) 0.23953(8) 0.0572(7) Uani 1 1 d . . .
H2 H 0.4619 -0.1111 0.2645 0.086 Uiso 1 1 calc R . .
O4 O 0.4529(3) -0.4243(3) 0.35671(8) 0.0509(7) Uani 1 1 d . . .
Cl2 Cl 0.14622(11) -0.99922(13) 0.21212(4) 0.0589(3) Uani 1 1 d . . .
C3 C 0.6700(4) -0.1572(6) 0.17886(13) 0.0581(11) Uani 1 1 d . . .
H3A H 0.7678 -0.1025 0.1681 0.070 Uiso 1 1 calc R . .
H3B H 0.6915 -0.2809 0.1830 0.070 Uiso 1 1 calc R . .
C7 C 0.3009(4) -0.4187(5) 0.32789(12) 0.0502(10) Uani 1 1 d . . .
H7A H 0.2657 -0.2990 0.3224 0.060 Uiso 1 1 calc R . .
H7B H 0.2154 -0.4804 0.3431 0.060 Uiso 1 1 calc R . .
C10 C 0.6289(4) -0.0777(5) 0.22478(12) 0.0456(9) Uani 1 1 d . . .
H10 H 0.6128 0.0483 0.2210 0.055 Uiso 1 1 calc R . .
C12 C 0.0384(4) -0.5604(5) 0.17073(13) 0.0603(12) Uani 1 1 d . . .
H12A H 0.0289 -0.4378 0.1625 0.072 Uiso 1 1 calc R . .
H12B H -0.0575 -0.5926 0.1870 0.072 Uiso 1 1 calc R . .
C13 C 0.3417(4) -0.5447(5) 0.17809(13) 0.0526(10) Uani 1 1 d . . .
H13A H 0.4404 -0.5666 0.1990 0.063 Uiso 1 1 calc R . .
H13B H 0.3397 -0.4218 0.1699 0.063 Uiso 1 1 calc R . .
C14 C 0.3471(5) -0.6524(6) 0.13367(13) 0.0673(12) Uani 1 1 d . . .
H14A H 0.3606 -0.7743 0.1423 0.081 Uiso 1 1 calc R . .
H14B H 0.4421 -0.6177 0.1173 0.081 Uiso 1 1 calc R . .
C15 C 0.1910(6) -0.6312(6) 0.10037(14) 0.0779(13) Uani 1 1 d . . .
H15A H 0.1855 -0.5134 0.0879 0.093 Uiso 1 1 calc R . .
H15B H 0.1942 -0.7113 0.0739 0.093 Uiso 1 1 calc R . .
C16 C 0.0418(5) -0.6671(6) 0.12609(14) 0.0710(13) Uani 1 1 d . . .
H16A H 0.0395 -0.7900 0.1342 0.085 Uiso 1 1 calc R . .
H16B H -0.0565 -0.6418 0.1053 0.085 Uiso 1 1 calc R . .
C17 C 0.4605(5) -0.3502(5) 0.40070(13) 0.0464(9) Uani 1 1 d . . .
C18 C 0.3341(5) -0.2712(5) 0.42010(15) 0.0614(12) Uani 1 1 d . . .
H18 H 0.2305 -0.2650 0.4034 0.074 Uiso 1 1 calc R . .
C19 C 0.3600(6) -0.1980(6) 0.46572(17) 0.0800(15) Uani 1 1 d . . .
H19 H 0.2722 -0.1452 0.4793 0.096 Uiso 1 1 calc R . .
C20 C 0.5117(8) -0.2034(6) 0.49044(17) 0.0806(15) Uani 1 1 d . . .
H20 H 0.5263 -0.1540 0.5205 0.097 Uiso 1 1 calc R . .
C21 C 0.6455(6) -0.2826(5) 0.47088(14) 0.0553(11) Uani 1 1 d . . .
C22 C 0.6212(5) -0.3575(5) 0.42525(13) 0.0440(9) Uani 1 1 d . . .
C23 C 0.7560(5) -0.4353(5) 0.40589(13) 0.0498(10) Uani 1 1 d . . .
H23 H 0.7421 -0.4852 0.3759 0.060 Uiso 1 1 calc R . .
C24 C 0.9073(5) -0.4388(5) 0.43051(15) 0.0634(12) Uani 1 1 d . . .
H24 H 0.9959 -0.4897 0.4169 0.076 Uiso 1 1 calc R . .
C25 C 0.9312(6) -0.3677(7) 0.47539(17) 0.0748(14) Uani 1 1 d . . .
H25 H 1.0348 -0.3737 0.4921 0.090 Uiso 1 1 calc R . .
C26 C 0.8058(7) -0.2899(6) 0.49504(15) 0.0714(13) Uani 1 1 d . . .
H26 H 0.8241 -0.2400 0.5250 0.086 Uiso 1 1 calc R . .
C27 C 0.5340(5) -0.2087(5) 0.10191(14) 0.0516(10) Uani 1 1 d . . .
C28 C 0.6698(6) -0.2857(6) 0.08566(17) 0.0735(13) Uani 1 1 d . . .
H28 H 0.7705 -0.2864 0.1040 0.088 Uiso 1 1 calc R . .
C29 C 0.6541(7) -0.3645(7) 0.04021(19) 0.0916(16) Uani 1 1 d . . .
H29 H 0.7453 -0.4193 0.0290 0.110 Uiso 1 1 calc R . .
C30 C 0.5133(9) -0.3618(7) 0.01354(17) 0.0869(16) Uani 1 1 d . . .
H30 H 0.5085 -0.4122 -0.0164 0.104 Uiso 1 1 calc R . .
C31 C 0.3697(6) -0.2849(5) 0.02897(15) 0.0638(12) Uani 1 1 d . . .
C32 C 0.3813(5) -0.2053(5) 0.07421(13) 0.0488(10) Uani 1 1 d . . .
C33 C 0.2381(5) -0.1296(5) 0.09007(13) 0.0545(10) Uani 1 1 d . . .
H33 H 0.2419 -0.0790 0.1200 0.065 Uiso 1 1 calc R . .
C34 C 0.0942(5) -0.1302(7) 0.06179(16) 0.0742(13) Uani 1 1 d . . .
H34 H 0.0009 -0.0779 0.0725 0.089 Uiso 1 1 calc R . .
C35 C 0.0834(7) -0.2068(7) 0.01736(18) 0.0869(17) Uani 1 1 d . . .
H35 H -0.0162 -0.2055 -0.0015 0.104 Uiso 1 1 calc R . .
C36 C 0.2171(8) -0.2831(7) 0.00155(17) 0.0859(16) Uani 1 1 d . . .
H36 H 0.2085 -0.3358 -0.0282 0.103 Uiso 1 1 calc R . .
C37 C 0.7727(4) -0.1139(5) 0.26079(11) 0.0462(9) Uani 1 1 d . . .
H37A H 0.7648 -0.2333 0.2716 0.055 Uiso 1 1 calc R . .
H37B H 0.8744 -0.1036 0.2453 0.055 Uiso 1 1 calc R . .
C38 C 0.6457(5) -0.0251(5) 0.33407(13) 0.0618(11) Uani 1 1 d . . .
H38A H 0.6479 -0.1451 0.3449 0.074 Uiso 1 1 calc R . .
H38B H 0.5406 -0.0053 0.3159 0.074 Uiso 1 1 calc R . .
C39 C 0.6597(6) 0.0949(6) 0.37642(14) 0.0749(13) Uani 1 1 d . . .
H39A H 0.5754 0.0643 0.3973 0.090 Uiso 1 1 calc R . .
H39B H 0.6395 0.2138 0.3658 0.090 Uiso 1 1 calc R . .
C40 C 0.8280(7) 0.0846(6) 0.40378(16) 0.0894(16) Uani 1 1 d . . .
H40A H 0.8356 0.1720 0.4287 0.107 Uiso 1 1 calc R . .
H40B H 0.8420 -0.0291 0.4186 0.107 Uiso 1 1 calc R . .
C41 C 0.9626(6) 0.1142(7) 0.37132(16) 0.0833(15) Uani 1 1 d . . .
H41A H 1.0694 0.0993 0.3890 0.100 Uiso 1 1 calc R . .
H41B H 0.9561 0.2329 0.3595 0.100 Uiso 1 1 calc R . .
C42 C 0.9481(5) -0.0113(6) 0.32993(14) 0.0705(12) Uani 1 1 d . . .
H42A H 1.0341 0.0137 0.3091 0.085 Uiso 1 1 calc R . .
H42B H 0.9640 -0.1296 0.3416 0.085 Uiso 1 1 calc R . .
N1 N 0.7832(4) 0.0032(5) 0.30275(11) 0.0489(8) Uani 1 1 d . . .
N2 N 0.1920(3) -0.5890(4) 0.20304(11) 0.0441(7) Uani 1 1 d . . .
O3 O 0.5318(3) -0.1303(4) 0.14502(8) 0.0544(6) Uani 1 1 d . . .
Cl1 Cl 0.74914(11) 0.38392(12) 0.26963(4) 0.0614(3) Uani 1 1 d . . .
H4A H 0.197(4) -0.718(5) 0.2089(12) 0.054(11) Uiso 1 1 d . . .
H4B H 0.774(3) 0.097(4) 0.2925(10) 0.013(8) Uiso 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
C11 N2 1.486(4) . ?
C11 C79 1.525(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C79 O1 1.403(5) . ?
C79 C7 1.491(5) . ?
C79 H79 0.9800 . ?
O1 H1 0.8200 . ?
O2 C10 1.408(4) . ?
O2 H2 0.8200 . ?
O4 C17 1.365(4) . ?
O4 C7 1.421(4) . ?
C3 O3 1.427(4) . ?
C3 C10 1.498(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C10 C37 1.509(4) . ?
C10 H10 0.9800 . ?
C12 N2 1.498(4) . ?
C12 C16 1.508(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.496(4) . ?
C13 C14 1.508(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.522(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.491(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.348(5) . ?
C17 C22 1.426(5) . ?
C18 C19 1.407(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.365(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.399(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.412(5) . ?
C21 C26 1.419(6) . ?
C22 C23 1.398(5) . ?
C23 C24 1.360(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.340(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O3 1.362(4) . ?
C27 C28 1.364(5) . ?
C27 C32 1.410(5) . ?
C28 C29 1.417(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.315(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.408(7) . ?
C30 H30 0.9300 . ?
C31 C36 1.405(7) . ?
C31 C32 1.415(5) . ?
C32 C33 1.407(5) . ?
C33 C34 1.359(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.384(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.342(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 N1 1.486(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 N1 1.499(4) . ?
C38 C39 1.508(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.514(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.503(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.513(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 N1 1.491(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
N1 H4B 0.78(3) . ?
N2 H4A 1.00(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
N2 C11 C79 113.1(3) . . ?
N2 C11 H11A 109.0 . . ?
C79 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C79 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
O1 C79 C7 111.6(3) . . ?
O1 C79 C11 110.2(3) . . ?
C7 C79 C11 109.5(3) . . ?
O1 C79 H79 108.5 . . ?
C7 C79 H79 108.5 . . ?
C11 C79 H79 108.5 . . ?
C79 O1 H1 109.5 . . ?
C10 O2 H2 109.5 . . ?
C17 O4 C7 118.8(3) . . ?
O3 C3 C10 107.7(3) . . ?
O3 C3 H3A 110.2 . . ?
C10 C3 H3A 110.2 . . ?
O3 C3 H3B 110.2 . . ?
C10 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
O4 C7 C79 106.3(3) . . ?
O4 C7 H7A 110.5 . . ?
C79 C7 H7A 110.5 . . ?
O4 C7 H7B 110.5 . . ?
C79 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
O2 C10 C3 109.6(3) . . ?
O2 C10 C37 109.6(3) . . ?
C3 C10 C37 107.2(3) . . ?
O2 C10 H10 110.1 . . ?
C3 C10 H10 110.1 . . ?
C37 C10 H10 110.1 . . ?
N2 C12 C16 111.0(3) . . ?
N2 C12 H12A 109.4 . . ?
C16 C12 H12A 109.4 . . ?
N2 C12 H12B 109.4 . . ?
C16 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N2 C13 C14 110.6(3) . . ?
N2 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C15 112.1(4) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 110.3(3) . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 C12 112.5(3) . . ?
C15 C16 H16A 109.1 . . ?
C12 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C12 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 O4 125.5(4) . . ?
C18 C17 C22 121.0(4) . . ?
O4 C17 C22 113.4(3) . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.5(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 119.1(4) . . ?
C20 C21 C26 122.5(5) . . ?
C22 C21 C26 118.4(4) . . ?
C23 C22 C21 118.6(4) . . ?
C23 C22 C17 122.7(3) . . ?
C21 C22 C17 118.7(4) . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.9(4) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 121.0(4) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
O3 C27 C28 124.4(4) . . ?
O3 C27 C32 114.4(3) . . ?
C28 C27 C32 121.2(4) . . ?
C27 C28 C29 118.5(5) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C30 C29 C28 121.4(5) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 122.0(5) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C36 C31 C30 123.2(5) . . ?
C36 C31 C32 118.9(5) . . ?
C30 C31 C32 117.9(4) . . ?
C33 C32 C27 122.8(4) . . ?
C33 C32 C31 118.3(4) . . ?
C27 C32 C31 118.9(4) . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 121.4(5) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 119.8(5) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C31 121.3(5) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
N1 C37 C10 114.7(3) . . ?
N1 C37 H37A 108.6 . . ?
C10 C37 H37A 108.6 . . ?
N1 C37 H37B 108.6 . . ?
C10 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
N1 C38 C39 111.9(3) . . ?
N1 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
N1 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C38 C39 C40 112.3(4) . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 110.5(4) . . ?
C41 C40 H40A 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C40 C41 C42 111.4(4) . . ?
C40 C41 H41A 109.4 . . ?
C42 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
N1 C42 C41 111.1(4) . . ?
N1 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
N1 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C37 N1 C42 110.8(3) . . ?
C37 N1 C38 113.0(3) . . ?
C42 N1 C38 111.4(3) . . ?
C37 N1 H4B 105(2) . . ?
C42 N1 H4B 108(2) . . ?
C38 N1 H4B 108(2) . . ?
C11 N2 C13 113.3(3) . . ?
C11 N2 C12 109.0(3) . . ?
C13 N2 C12 110.3(3) . . ?
C11 N2 H4A 112(2) . . ?
C13 N2 H4A 106(2) . . ?
C12 N2 H4A 106(2) . . ?
C27 O3 C3 117.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.67
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.036


_database_code_depnum_ccdc_archive 'CCDC 895046'
