# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_152cmm
_database_code_depnum_ccdc_archive 'CCDC 1017738'
_audit_update_record             
;
2014-08-04 deposited with the CCDC.
2015-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H17 Cl N2 O2'
_chemical_formula_weight         328.79

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   32.082(11)
_cell_length_b                   9.634(3)
_cell_length_c                   22.744(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.922(6)
_cell_angle_gamma                90.00
_cell_volume                     6924(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5370
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      24.93

_exptl_crystal_description       BLOCKS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2752
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9012
_exptl_absorpt_correction_T_max  0.9684
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFARCTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16530
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6103
_reflns_number_gt                4374
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ?

_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)+(0.0776P)²+3.0995P] 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_number_reflns         6103
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1531
_refine_ls_wR_factor_gt          0.1378
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Cl1 Cl 0.09640(2) 0.52314(11) 0.18234(4) 0.1062(3) Uani 1 1 d . . .
Cl2 Cl 0.41166(3) 0.76842(15) 0.49894(5) 0.1400(5) Uani 1 1 d . . .
N4 N 0.28355(5) 0.34654(17) 0.36144(7) 0.0468(4) Uani 1 1 d . . .
N1 N 0.21015(6) 0.55254(19) 0.41104(8) 0.0515(5) Uani 1 1 d . . .
C25 C 0.27238(7) 0.4335(2) 0.31248(9) 0.0474(5) Uani 1 1 d . . .
O4 O 0.41188(5) 0.4154(2) 0.37095(8) 0.0725(5) Uani 1 1 d . . .
N3 N 0.30608(6) 0.49398(18) 0.29862(8) 0.0524(5) Uani 1 1 d . . .
C12 C 0.15898(7) 0.7014(2) 0.36955(9) 0.0533(5) Uani 1 1 d . . .
N2 N 0.19789(6) 0.76996(19) 0.38123(8) 0.0549(5) Uani 1 1 d . . .
C24 C 0.22891(7) 0.4516(2) 0.28062(9) 0.0474(5) Uani 1 1 d . . .
C13 C 0.16810(7) 0.5660(2) 0.38856(9) 0.0501(5) Uani 1 1 d . . .
O1 O 0.15141(5) 0.32886(18) 0.39563(8) 0.0698(5) Uani 1 1 d . . .
O2 O 0.09965(5) 0.48517(17) 0.36590(9) 0.0724(5) Uani 1 1 d . . .
O3 O 0.39280(6) 0.5697(2) 0.29690(9) 0.0805(5) Uani 1 1 d . . .
C6 C 0.27298(7) 0.7008(3) 0.42658(10) 0.0580(6) Uani 1 1 d . . .
C31 C 0.34043(7) 0.4460(2) 0.33759(9) 0.0506(5) Uani 1 1 d . . .
C7 C 0.22768(7) 0.6746(2) 0.40643(9) 0.0525(5) Uani 1 1 d . . .
C23 C 0.20110(7) 0.3416(2) 0.26682(10) 0.0525(5) Uani 1 1 d . . .
H23 H 0.2100 0.2522 0.2782 0.063 Uiso 1 1 calc R . .
C32 C 0.38353(8) 0.4871(3) 0.33215(11) 0.0587(6) Uani 1 1 d . . .
C30 C 0.32732(7) 0.3532(2) 0.37771(9) 0.0496(5) Uani 1 1 d . . .
C22 C 0.16045(7) 0.3624(3) 0.23647(10) 0.0604(6) Uani 1 1 d . . .
H22 H 0.1420 0.2881 0.2274 0.073 Uiso 1 1 calc R . .
C14 C 0.13977(7) 0.4466(3) 0.38408(10) 0.0542(6) Uani 1 1 d . . .
C19 C 0.21531(7) 0.5847(2) 0.26221(10) 0.0563(6) Uani 1 1 d . . .
H19 H 0.2338 0.6594 0.2701 0.068 Uiso 1 1 calc R . .
C27 C 0.27776(9) 0.1957(3) 0.44017(11) 0.0651(7) Uani 1 1 d . . .
H27 H 0.2615 0.1436 0.4621 0.078 Uiso 1 1 calc R . .
C20 C 0.17472(8) 0.6062(3) 0.23240(11) 0.0652(7) Uani 1 1 d . . .
H20 H 0.1656 0.6952 0.2208 0.078 Uiso 1 1 calc R . .
C21 C 0.14792(8) 0.4953(3) 0.21998(11) 0.0645(7) Uani 1 1 d . . .
C26 C 0.25859(8) 0.2717(2) 0.39404(10) 0.0546(6) Uani 1 1 d . . .
H26 H 0.2292 0.2742 0.3842 0.066 Uiso 1 1 calc R . .
C29 C 0.34676(8) 0.2713(3) 0.42630(10) 0.0644(6) Uani 1 1 d . . .
H29 H 0.3760 0.2712 0.4377 0.077 Uiso 1 1 calc R . .
C28 C 0.32227(9) 0.1932(3) 0.45600(11) 0.0743(7) Uani 1 1 d . . .
H28 H 0.3349 0.1370 0.4873 0.089 Uiso 1 1 calc R . .
C3 C 0.35839(9) 0.7392(4) 0.46952(14) 0.0862(9) Uani 1 1 d . . .
C1 C 0.29415(8) 0.6201(3) 0.47229(11) 0.0693(7) Uani 1 1 d . . .
H1 H 0.2793 0.5520 0.4891 0.083 Uiso 1 1 calc R . .
C11 C 0.12285(9) 0.7764(3) 0.34343(12) 0.0697(7) Uani 1 1 d . . .
H11 H 0.0968 0.7321 0.3344 0.084 Uiso 1 1 calc R . .
C8 C 0.20030(10) 0.9115(3) 0.37041(12) 0.0744(8) Uani 1 1 d . . .
H8 H 0.2260 0.9577 0.3801 0.089 Uiso 1 1 calc R . .
C4 C 0.33904(10) 0.8183(4) 0.42307(15) 0.0954(10) Uani 1 1 d . . .
H4 H 0.3543 0.8849 0.4062 0.114 Uiso 1 1 calc R . .
C2 C 0.33675(9) 0.6378(4) 0.49378(13) 0.0838(9) Uani 1 1 d . . .
H2 H 0.3505 0.5817 0.5243 0.101 Uiso 1 1 calc R . .
C33 C 0.45759(8) 0.4295(4) 0.37327(14) 0.0834(8) Uani 1 1 d . . .
C15 C 0.06422(8) 0.3870(3) 0.36414(14) 0.0794(8) Uani 1 1 d . . .
C5 C 0.29651(9) 0.7987(3) 0.40114(13) 0.0815(8) Uani 1 1 d . . .
H5 H 0.2834 0.8516 0.3690 0.098 Uiso 1 1 calc R . .
C9 C 0.16567(12) 0.9806(3) 0.34618(15) 0.0927(10) Uani 1 1 d . . .
H9 H 0.1676 1.0751 0.3388 0.111 Uiso 1 1 calc R . .
C10 C 0.12619(11) 0.9135(3) 0.33153(14) 0.0894(9) Uani 1 1 d . . .
H10 H 0.1025 0.9632 0.3137 0.107 Uiso 1 1 calc R . .
C18 C 0.06608(10) 0.2778(3) 0.31771(15) 0.0965(10) Uani 1 1 d . . .
H18A H 0.0667 0.3214 0.2799 0.145 Uiso 1 1 calc R . .
H18B H 0.0416 0.2192 0.3146 0.145 Uiso 1 1 calc R . .
H18C H 0.0912 0.2229 0.3289 0.145 Uiso 1 1 calc R . .
C35 C 0.47515(11) 0.3259(6) 0.42190(19) 0.1391(17) Uani 1 1 d . . .
H35A H 0.4690 0.3574 0.4595 0.209 Uiso 1 1 calc R . .
H35B H 0.5052 0.3181 0.4242 0.209 Uiso 1 1 calc R . .
H35C H 0.4622 0.2368 0.4126 0.209 Uiso 1 1 calc R . .
C17 C 0.02651(10) 0.4794(4) 0.3457(3) 0.1457(18) Uani 1 1 d . . .
H17A H 0.0262 0.5507 0.3750 0.218 Uiso 1 1 calc R . .
H17B H 0.0011 0.4253 0.3423 0.218 Uiso 1 1 calc R . .
H17C H 0.0282 0.5211 0.3078 0.218 Uiso 1 1 calc R . .
C36 C 0.47135(12) 0.5764(5) 0.3891(2) 0.1458(18) Uani 1 1 d . . .
H36A H 0.4605 0.6369 0.3565 0.219 Uiso 1 1 calc R . .
H36B H 0.5017 0.5811 0.3968 0.219 Uiso 1 1 calc R . .
H36C H 0.4606 0.6049 0.4240 0.219 Uiso 1 1 calc R . .
C34 C 0.46927(11) 0.3841(5) 0.31491(16) 0.1134(12) Uani 1 1 d . . .
H34A H 0.4568 0.2952 0.3039 0.170 Uiso 1 1 calc R . .
H34B H 0.4995 0.3774 0.3191 0.170 Uiso 1 1 calc R . .
H34C H 0.4590 0.4508 0.2845 0.170 Uiso 1 1 calc R . .
C16 C 0.06495(12) 0.3297(5) 0.42640(17) 0.1292(15) Uani 1 1 d . . .
H16A H 0.0866 0.2601 0.4348 0.194 Uiso 1 1 calc R . .
H16B H 0.0380 0.2891 0.4289 0.194 Uiso 1 1 calc R . .
H16C H 0.0708 0.4035 0.4550 0.194 Uiso 1 1 calc R . .


_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
Cl1 C21 1.746(3) . ?
Cl2 C3 1.747(3) . ?
N4 C26 1.384(3) . ?
N4 C25 1.390(3) . ?
N4 C30 1.391(3) . ?
N1 C7 1.316(3) . ?
N1 C13 1.364(3) . ?
C25 N3 1.313(3) . ?
C25 C24 1.467(3) . ?
O4 C32 1.344(3) . ?
O4 C33 1.465(3) . ?
N3 C31 1.370(3) . ?
C12 C13 1.390(3) . ?
C12 N2 1.397(3) . ?
C12 C11 1.407(3) . ?
N2 C7 1.377(3) . ?
N2 C8 1.390(3) . ?
C24 C23 1.386(3) . ?
C24 C19 1.396(3) . ?
C13 C14 1.459(3) . ?
O1 C14 1.208(3) . ?
O2 C14 1.335(3) . ?
O2 C15 1.474(3) . ?
O3 C32 1.203(3) . ?
C6 C1 1.379(4) . ?
C6 C5 1.395(4) . ?
C6 C7 1.468(3) . ?
C31 C30 1.393(3) . ?
C31 C32 1.464(3) . ?
C23 C22 1.381(3) . ?
C23 H23 0.9300 . ?
C30 C29 1.413(3) . ?
C22 C21 1.375(4) . ?
C22 H22 0.9300 . ?
C19 C20 1.376(3) . ?
C19 H19 0.9300 . ?
C27 C26 1.339(3) . ?
C27 C28 1.412(4) . ?
C27 H27 0.9300 . ?
C20 C21 1.370(4) . ?
C20 H20 0.9300 . ?
C26 H26 0.9300 . ?
C29 C28 1.350(3) . ?
C29 H29 0.9300 . ?
C28 H28 0.9300 . ?
C3 C4 1.362(5) . ?
C3 C2 1.368(4) . ?
C1 C2 1.380(4) . ?
C1 H1 0.9300 . ?
C11 C10 1.356(4) . ?
C11 H11 0.9300 . ?
C8 C9 1.330(4) . ?
C8 H8 0.9300 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9300 . ?
C2 H2 0.9300 . ?
C33 C34 1.505(5) . ?
C33 C36 1.507(5) . ?
C33 C35 1.524(5) . ?
C15 C18 1.499(4) . ?
C15 C17 1.503(4) . ?
C15 C16 1.516(5) . ?
C5 H5 0.9300 . ?
C9 C10 1.410(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
C26 N4 C25 130.54(19) . . ?
C26 N4 C30 122.18(18) . . ?
C25 N4 C30 107.11(16) . . ?
C7 N1 C13 107.09(19) . . ?
N3 C25 N4 110.50(18) . . ?
N3 C25 C24 125.50(19) . . ?
N4 C25 C24 123.99(18) . . ?
C32 O4 C33 122.4(2) . . ?
C25 N3 C31 107.39(18) . . ?
C13 C12 N2 104.5(2) . . ?
C13 C12 C11 136.6(2) . . ?
N2 C12 C11 118.8(2) . . ?
C7 N2 C8 132.2(2) . . ?
C7 N2 C12 107.31(18) . . ?
C8 N2 C12 120.3(2) . . ?
C23 C24 C19 118.6(2) . . ?
C23 C24 C25 122.8(2) . . ?
C19 C24 C25 118.6(2) . . ?
N1 C13 C12 110.34(19) . . ?
N1 C13 C14 121.0(2) . . ?
C12 C13 C14 128.6(2) . . ?
C14 O2 C15 121.8(2) . . ?
C1 C6 C5 117.5(2) . . ?
C1 C6 C7 118.1(2) . . ?
C5 C6 C7 124.3(2) . . ?
N3 C31 C30 109.90(19) . . ?
N3 C31 C32 121.4(2) . . ?
C30 C31 C32 128.7(2) . . ?
N1 C7 N2 110.71(19) . . ?
N1 C7 C6 122.8(2) . . ?
N2 C7 C6 126.5(2) . . ?
C22 C23 C24 121.2(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
O3 C32 O4 124.1(2) . . ?
O3 C32 C31 125.5(2) . . ?
O4 C32 C31 110.4(2) . . ?
N4 C30 C31 105.09(18) . . ?
N4 C30 C29 118.13(19) . . ?
C31 C30 C29 136.8(2) . . ?
C21 C22 C23 118.5(2) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
O1 C14 O2 125.0(2) . . ?
O1 C14 C13 124.0(2) . . ?
O2 C14 C13 111.0(2) . . ?
C20 C19 C24 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C24 C19 H19 119.8 . . ?
C26 C27 C28 121.1(2) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C21 C20 C19 119.4(2) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 121.8(2) . . ?
C20 C21 Cl1 119.3(2) . . ?
C22 C21 Cl1 119.0(2) . . ?
C27 C26 N4 118.3(2) . . ?
C27 C26 H26 120.8 . . ?
N4 C26 H26 120.8 . . ?
C28 C29 C30 119.1(2) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C28 C27 120.9(2) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 Cl2 119.5(3) . . ?
C2 C3 Cl2 119.4(3) . . ?
C6 C1 C2 121.7(3) . . ?
C6 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C9 C8 N2 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
N2 C8 H8 120.1 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
O4 C33 C34 109.9(2) . . ?
O4 C33 C36 110.2(3) . . ?
C34 C33 C36 112.1(3) . . ?
O4 C33 C35 102.0(2) . . ?
C34 C33 C35 109.4(3) . . ?
C36 C33 C35 112.7(3) . . ?
O2 C15 C18 110.2(2) . . ?
O2 C15 C17 101.9(3) . . ?
C18 C15 C17 110.3(3) . . ?
O2 C15 C16 108.7(2) . . ?
C18 C15 C16 114.0(3) . . ?
C17 C15 C16 111.0(3) . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C8 C9 C10 121.4(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.047
