# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1886231'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2018-12-19 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H33 N O'
_chemical_formula_sum            'C34 H33 N O'
_chemical_formula_weight         471.61

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'

_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                   10.6101(9)
_cell_length_b                   22.3235(15)
_cell_length_c                   11.4058(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.578(2)
_cell_angle_gamma                90
_cell_volume                     2671.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    1248
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      20.46

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX 2 CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17407
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.824
_diffrn_reflns_theta_max         25.293
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4795
_reflns_number_gt                2407
_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 APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0607P)²] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0053(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4795
_refine_ls_number_parameters     358
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1555
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.013
_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 0.2078(2) 0.45862(11) 0.4886(2) 0.0512(7) Uani 1 1 d . . . . .
C2 C 0.1511(3) 0.40202(11) 0.4866(2) 0.0597(7) Uani 1 1 d . . . . .
H2 H 0.163547 0.375306 0.425682 0.072 Uiso 1 1 calc R U . . .
C3 C 0.0774(2) 0.38352(11) 0.5704(2) 0.0550(7) Uani 1 1 d . . . . .
C4 C 0.0543(2) 0.42499(11) 0.6557(2) 0.0555(7) Uani 1 1 d . . . . .
H4 H -0.000208 0.414382 0.710205 0.067 Uiso 1 1 calc R U . . .
C5 C 0.1099(2) 0.48214(10) 0.6630(2) 0.0505(6) Uani 1 1 d . . . . .
C6 C 0.1901(2) 0.49840(10) 0.5808(2) 0.0458(6) Uani 1 1 d . . . . .
C7 C 0.0938(3) 0.52346(11) 0.7558(2) 0.0613(7) Uani 1 1 d . . . . .
H7 H 0.038511 0.513667 0.810046 0.074 Uiso 1 1 calc R U . . .
C8 C 0.1566(3) 0.57602(11) 0.7667(2) 0.0595(7) Uani 1 1 d . . . . .
H8 H 0.144388 0.602159 0.828638 0.071 Uiso 1 1 calc R U . . .
C9 C 0.2414(2) 0.59299(11) 0.6862(2) 0.0506(6) Uani 1 1 d . . . . .
C10 C 0.3094(3) 0.64690(11) 0.6978(2) 0.0565(7) Uani 1 1 d . . . . .
H10 H 0.298915 0.672740 0.760717 0.068 Uiso 1 1 calc R U . . .
C11 C 0.3916(3) 0.66356(11) 0.6200(2) 0.0551(7) Uani 1 1 d . . . . .
C12 C 0.4045(3) 0.62473(11) 0.5272(2) 0.0550(7) Uani 1 1 d . . . . .
H12 H 0.459672 0.635464 0.473338 0.066 Uiso 1 1 calc R U . . .
C13 C 0.2567(2) 0.55402(10) 0.5916(2) 0.0456(6) Uani 1 1 d . . . . .
C14 C 0.3389(2) 0.57046(10) 0.5108(2) 0.0495(6) Uani 1 1 d . . . . .
C15 C 0.3502(2) 0.53023(11) 0.4133(2) 0.0521(7) Uani 1 1 d . . . . .
C16 C 0.2868(3) 0.47720(11) 0.4041(2) 0.0573(7) Uani 1 1 d . . . . .
H16 H 0.295175 0.451820 0.339937 0.069 Uiso 1 1 calc R U . . .
C17 C 0.0326(3) 0.31845(11) 0.5767(3) 0.0647(8) Uani 1 1 d . . . . .
C18 C 0.0124(4) 0.28866(12) 0.4553(3) 0.0984(12) Uani 1 1 d . . . . .
H18A H -0.018668 0.248158 0.462493 0.148 Uiso 1 1 calc R U . . .
H18B H 0.092532 0.287484 0.424066 0.148 Uiso 1 1 calc R U . . .
H18C H -0.049615 0.311366 0.401876 0.148 Uiso 1 1 calc R U . . .
C19 C 0.1385(3) 0.28492(12) 0.6569(3) 0.1027(13) Uani 1 1 d . . . . .
H19A H 0.151047 0.302956 0.735115 0.154 Uiso 1 1 calc R U . . .
H19B H 0.217079 0.287333 0.623188 0.154 Uiso 1 1 calc R U . . .
H19C H 0.114402 0.243247 0.662996 0.154 Uiso 1 1 calc R U . . .
C20 C -0.0899(3) 0.31367(13) 0.6299(3) 0.1088(13) Uani 1 1 d . . . . .
H20A H -0.155025 0.338468 0.584900 0.163 Uiso 1 1 calc R U . . .
H20B H -0.074836 0.327177 0.711602 0.163 Uiso 1 1 calc R U . . .
H20C H -0.118244 0.272309 0.627090 0.163 Uiso 1 1 calc R U . . .
C21 C 0.4611(3) 0.72383(12) 0.6318(2) 0.0722(8) Uani 1 1 d D U . . .
C22 C 0.3766(4) 0.76901(16) 0.5524(5) 0.1020(18) Uani 0.810(6) 1 d D U P A 1
H22A H 0.361887 0.754336 0.471479 0.153 Uiso 0.810(6) 1 calc R U P A 1
H22B H 0.295586 0.773480 0.581290 0.153 Uiso 0.810(6) 1 calc R U P A 1
H22C H 0.419271 0.807503 0.554758 0.153 Uiso 0.810(6) 1 calc R U P A 1
C23 C 0.5899(4) 0.7208(2) 0.5871(5) 0.0990(16) Uani 0.810(6) 1 d D U P A 1
H23A H 0.577925 0.705440 0.506649 0.149 Uiso 0.810(6) 1 calc R U P A 1
H23B H 0.626765 0.760622 0.588285 0.149 Uiso 0.810(6) 1 calc R U P A 1
H23C H 0.646713 0.694495 0.637949 0.149 Uiso 0.810(6) 1 calc R U P A 1
C24 C 0.4822(7) 0.7479(3) 0.7571(4) 0.132(3) Uani 0.810(6) 1 d D U P A 1
H24A H 0.401267 0.750065 0.786755 0.197 Uiso 0.810(6) 1 calc R U P A 1
H24B H 0.539422 0.721454 0.807294 0.197 Uiso 0.810(6) 1 calc R U P A 1
H24C H 0.519474 0.787581 0.757630 0.197 Uiso 0.810(6) 1 calc R U P A 1
C22A C 0.3674(14) 0.7711(6) 0.671(2) 0.099(5) Uani 0.190(6) 1 d D U P A 2
H22D H 0.334018 0.756659 0.740214 0.149 Uiso 0.190(6) 1 calc R U P A 2
H22E H 0.412258 0.808556 0.689504 0.149 Uiso 0.190(6) 1 calc R U P A 2
H22F H 0.297580 0.777527 0.606724 0.149 Uiso 0.190(6) 1 calc R U P A 2
C23A C 0.517(2) 0.7425(10) 0.5256(15) 0.136(7) Uani 0.190(6) 1 d D U P A 2
H23D H 0.558690 0.780967 0.540584 0.204 Uiso 0.190(6) 1 calc R U P A 2
H23E H 0.578232 0.712887 0.508525 0.204 Uiso 0.190(6) 1 calc R U P A 2
H23F H 0.449420 0.746009 0.458316 0.204 Uiso 0.190(6) 1 calc R U P A 2
C24A C 0.5646(18) 0.7128(8) 0.7423(16) 0.100(6) Uani 0.190(6) 1 d D U P A 2
H24D H 0.523653 0.700704 0.809099 0.150 Uiso 0.190(6) 1 calc R U P A 2
H24E H 0.622128 0.681407 0.724499 0.150 Uiso 0.190(6) 1 calc R U P A 2
H24F H 0.612425 0.749390 0.761924 0.150 Uiso 0.190(6) 1 calc R U P A 2
C25 C 0.4358(3) 0.54631(10) 0.3274(2) 0.0568(7) Uani 1 1 d . . . . .
H25 H 0.522850 0.549875 0.357476 0.068 Uiso 1 1 calc R U . . .
C26 C 0.4029(3) 0.55628(10) 0.2120(2) 0.0504(7) Uani 1 1 d . . . . .
C27 C 0.2697(3) 0.55535(13) 0.1637(2) 0.0671(8) Uani 1 1 d . . . . .
N1 N 0.1648(3) 0.55661(14) 0.1224(2) 0.1061(10) Uani 1 1 d . . . . .
C28 C 0.6192(3) 0.58118(11) 0.1634(2) 0.0630(8) Uani 1 1 d . . . . .
H28 H 0.650520 0.581019 0.244966 0.076 Uiso 1 1 calc R U . . .
C29 C 0.4913(2) 0.57025(9) 0.1266(2) 0.0454(6) Uani 1 1 d . . . . .
C30 C 0.4490(3) 0.57125(10) 0.0055(2) 0.0535(7) Uani 1 1 d . . . . .
H30 H 0.362547 0.563934 -0.022580 0.064 Uiso 1 1 calc R U . . .
C31 C 0.5315(3) 0.58277(10) -0.0743(2) 0.0581(7) Uani 1 1 d . . . . .
H31 H 0.500708 0.583660 -0.155969 0.070 Uiso 1 1 calc R U . . .
C32 C 0.6587(3) 0.59299(10) -0.0352(2) 0.0564(7) Uani 1 1 d . . . . .
C33 C 0.7020(3) 0.59230(12) 0.0840(2) 0.0641(8) Uani 1 1 d . . . . .
H33 H 0.788601 0.599447 0.111753 0.077 Uiso 1 1 calc R U . . .
O1 O 0.7333(2) 0.60318(9) -0.12099(17) 0.0784(6) Uani 1 1 d . . . . .
C34 C 0.8665(3) 0.60836(14) -0.0852(3) 0.0938(11) Uani 1 1 d . . . . .
H34A H 0.907820 0.616283 -0.153957 0.141 Uiso 1 1 calc R U . . .
H34B H 0.899289 0.571298 -0.048027 0.141 Uiso 1 1 calc R U . . .
H34C H 0.883762 0.641048 -0.029046 0.141 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
C1 C2 1.398(3) . ?
C1 C6 1.410(3) . ?
C1 C16 1.430(3) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.391(3) . ?
C3 C17 1.533(3) . ?
C4 C5 1.403(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.405(3) . ?
C5 C7 1.433(3) . ?
C6 C13 1.424(3) . ?
C7 C8 1.346(3) . ?
C7 H7 0.9400 . ?
C8 C9 1.429(3) . ?
C8 H8 0.9400 . ?
C9 C10 1.399(3) . ?
C9 C13 1.414(3) . ?
C10 C11 1.385(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.390(3) . ?
C11 C21 1.531(3) . ?
C12 C14 1.396(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.409(3) . ?
C14 C15 1.448(3) . ?
C15 C16 1.358(3) . ?
C15 C25 1.476(3) . ?
C16 H16 0.9400 . ?
C17 C20 1.518(4) . ?
C17 C18 1.523(4) . ?
C17 C19 1.534(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C23A 1.484(10) . ?
C21 C24 1.511(4) . ?
C21 C23 1.530(5) . ?
C21 C22 1.549(4) . ?
C21 C22A 1.559(10) . ?
C21 C24A 1.563(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C22A H22D 0.9700 . ?
C22A H22E 0.9700 . ?
C22A H22F 0.9700 . ?
C23A H23D 0.9700 . ?
C23A H23E 0.9700 . ?
C23A H23F 0.9700 . ?
C24A H24D 0.9700 . ?
C24A H24E 0.9700 . ?
C24A H24F 0.9700 . ?
C25 C26 1.329(3) . ?
C25 H25 0.9400 . ?
C26 C27 1.439(4) . ?
C26 C29 1.482(3) . ?
C27 N1 1.142(4) . ?
C28 C33 1.374(4) . ?
C28 C29 1.382(3) . ?
C28 H28 0.9400 . ?
C29 C30 1.387(3) . ?
C30 C31 1.378(3) . ?
C30 H30 0.9400 . ?
C31 C32 1.376(4) . ?
C31 H31 0.9400 . ?
C32 O1 1.366(3) . ?
C32 C33 1.369(3) . ?
C33 H33 0.9400 . ?
O1 C34 1.417(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?

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
C2 C1 C6 118.4(2) . . ?
C2 C1 C16 123.1(2) . . ?
C6 C1 C16 118.4(2) . . ?
C3 C2 C1 123.0(2) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
C2 C3 C4 117.4(2) . . ?
C2 C3 C17 121.7(2) . . ?
C4 C3 C17 120.6(3) . . ?
C3 C4 C5 122.0(2) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 C7 122.3(2) . . ?
C6 C5 C7 118.5(2) . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 C13 120.6(2) . . ?
C1 C6 C13 119.6(2) . . ?
C8 C7 C5 121.2(2) . . ?
C8 C7 H7 119.4 . . ?
C5 C7 H7 119.4 . . ?
C7 C8 C9 121.5(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C13 119.0(2) . . ?
C10 C9 C8 122.2(2) . . ?
C13 C9 C8 118.8(2) . . ?
C11 C10 C9 122.4(2) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C12 117.6(2) . . ?
C10 C11 C21 121.4(2) . . ?
C12 C11 C21 120.9(2) . . ?
C11 C12 C14 122.6(2) . . ?
C11 C12 H12 118.7 . . ?
C14 C12 H12 118.7 . . ?
C14 C13 C9 119.4(2) . . ?
C14 C13 C6 121.2(2) . . ?
C9 C13 C6 119.4(2) . . ?
C12 C14 C13 118.9(2) . . ?
C12 C14 C15 123.0(2) . . ?
C13 C14 C15 118.1(2) . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 C25 120.5(2) . . ?
C14 C15 C25 119.3(2) . . ?
C15 C16 C1 122.3(2) . . ?
C15 C16 H16 118.9 . . ?
C1 C16 H16 118.9 . . ?
C20 C17 C18 108.6(3) . . ?
C20 C17 C3 112.1(2) . . ?
C18 C17 C3 111.9(2) . . ?
C20 C17 C19 108.8(3) . . ?
C18 C17 C19 108.7(3) . . ?
C3 C17 C19 106.6(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C23 108.5(3) . . ?
C23A C21 C11 114.8(9) . . ?
C24 C21 C11 113.4(3) . . ?
C23 C21 C11 112.0(3) . . ?
C24 C21 C22 108.2(4) . . ?
C23 C21 C22 107.6(3) . . ?
C11 C21 C22 106.9(3) . . ?
C23A C21 C22A 112.9(10) . . ?
C11 C21 C22A 107.5(6) . . ?
C23A C21 C24A 112.7(11) . . ?
C11 C21 C24A 101.8(6) . . ?
C22A C21 C24A 106.2(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22A H22D 109.5 . . ?
C21 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C21 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21 C23A H23D 109.5 . . ?
C21 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C21 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21 C24A H24D 109.5 . . ?
C21 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C21 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C26 C25 C15 127.0(3) . . ?
C26 C25 H25 116.5 . . ?
C15 C25 H25 116.5 . . ?
C25 C26 C27 118.3(2) . . ?
C25 C26 C29 126.0(2) . . ?
C27 C26 C29 115.7(2) . . ?
N1 C27 C26 177.1(3) . . ?
C33 C28 C29 121.8(3) . . ?
C33 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C28 C29 C30 117.2(2) . . ?
C28 C29 C26 121.8(2) . . ?
C30 C29 C26 121.0(2) . . ?
C31 C30 C29 121.2(3) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
O1 C32 C33 124.7(3) . . ?
O1 C32 C31 116.1(3) . . ?
C33 C32 C31 119.2(3) . . ?
C32 C33 C28 120.3(3) . . ?
C32 C33 H33 119.9 . . ?
C28 C33 H33 119.9 . . ?
C32 O1 C34 117.8(2) . . ?
O1 C34 H34A 109.5 . . ?
O1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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
C6 C1 C2 C3 0.6(4) . . . . ?
C16 C1 C2 C3 178.2(2) . . . . ?
C1 C2 C3 C4 3.6(4) . . . . ?
C1 C2 C3 C17 -171.0(2) . . . . ?
C2 C3 C4 C5 -4.3(4) . . . . ?
C17 C3 C4 C5 170.3(2) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C3 C4 C5 C7 -175.4(2) . . . . ?
C4 C5 C6 C1 3.6(3) . . . . ?
C7 C5 C6 C1 179.9(2) . . . . ?
C4 C5 C6 C13 -174.6(2) . . . . ?
C7 C5 C6 C13 1.7(3) . . . . ?
C2 C1 C6 C5 -4.3(4) . . . . ?
C16 C1 C6 C5 178.0(2) . . . . ?
C2 C1 C6 C13 174.0(2) . . . . ?
C16 C1 C6 C13 -3.7(3) . . . . ?
C4 C5 C7 C8 174.4(2) . . . . ?
C6 C5 C7 C8 -1.8(4) . . . . ?
C5 C7 C8 C9 0.2(4) . . . . ?
C7 C8 C9 C10 -178.6(2) . . . . ?
C7 C8 C9 C13 1.6(4) . . . . ?
C13 C9 C10 C11 -0.1(4) . . . . ?
C8 C9 C10 C11 -179.9(2) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C9 C10 C11 C21 177.7(2) . . . . ?
C10 C11 C12 C14 -0.3(4) . . . . ?
C21 C11 C12 C14 -177.5(2) . . . . ?
C10 C9 C13 C14 -0.5(3) . . . . ?
C8 C9 C13 C14 179.3(2) . . . . ?
C10 C9 C13 C6 178.5(2) . . . . ?
C8 C9 C13 C6 -1.7(3) . . . . ?
C5 C6 C13 C14 179.0(2) . . . . ?
C1 C6 C13 C14 0.8(3) . . . . ?
C5 C6 C13 C9 0.1(3) . . . . ?
C1 C6 C13 C9 -178.2(2) . . . . ?
C11 C12 C14 C13 -0.3(4) . . . . ?
C11 C12 C14 C15 178.9(2) . . . . ?
C9 C13 C14 C12 0.7(3) . . . . ?
C6 C13 C14 C12 -178.3(2) . . . . ?
C9 C13 C14 C15 -178.6(2) . . . . ?
C6 C13 C14 C15 2.4(3) . . . . ?
C12 C14 C15 C16 178.1(2) . . . . ?
C13 C14 C15 C16 -2.7(4) . . . . ?
C12 C14 C15 C25 0.7(4) . . . . ?
C13 C14 C15 C25 -180.0(2) . . . . ?
C14 C15 C16 C1 -0.3(4) . . . . ?
C25 C15 C16 C1 177.0(2) . . . . ?
C2 C1 C16 C15 -174.0(2) . . . . ?
C6 C1 C16 C15 3.5(4) . . . . ?
C2 C3 C17 C20 -153.3(3) . . . . ?
C4 C3 C17 C20 32.3(4) . . . . ?
C2 C3 C17 C18 -31.0(4) . . . . ?
C4 C3 C17 C18 154.6(3) . . . . ?
C2 C3 C17 C19 87.7(3) . . . . ?
C4 C3 C17 C19 -86.7(3) . . . . ?
C10 C11 C21 C23A -164.1(12) . . . . ?
C12 C11 C21 C23A 13.1(13) . . . . ?
C10 C11 C21 C24 26.9(5) . . . . ?
C12 C11 C21 C24 -156.0(4) . . . . ?
C10 C11 C21 C23 150.1(3) . . . . ?
C12 C11 C21 C23 -32.8(4) . . . . ?
C10 C11 C21 C22 -92.3(4) . . . . ?
C12 C11 C21 C22 84.8(4) . . . . ?
C10 C11 C21 C22A -37.4(10) . . . . ?
C12 C11 C21 C22A 139.7(10) . . . . ?
C10 C11 C21 C24A 73.9(10) . . . . ?
C12 C11 C21 C24A -109.0(10) . . . . ?
C16 C15 C25 C26 65.1(4) . . . . ?
C14 C15 C25 C26 -117.6(3) . . . . ?
C15 C25 C26 C27 4.2(4) . . . . ?
C15 C25 C26 C29 -177.7(2) . . . . ?
C33 C28 C29 C30 -0.4(4) . . . . ?
C33 C28 C29 C26 177.9(2) . . . . ?
C25 C26 C29 C28 -7.7(4) . . . . ?
C27 C26 C29 C28 170.5(2) . . . . ?
C25 C26 C29 C30 170.5(2) . . . . ?
C27 C26 C29 C30 -11.3(3) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
C26 C29 C30 C31 -178.4(2) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C30 C31 C32 O1 179.1(2) . . . . ?
C30 C31 C32 C33 -0.8(4) . . . . ?
O1 C32 C33 C28 -179.6(2) . . . . ?
C31 C32 C33 C28 0.4(4) . . . . ?
C29 C28 C33 C32 0.2(4) . . . . ?
C33 C32 O1 C34 5.7(4) . . . . ?
C31 C32 O1 C34 -174.3(2) . . . . ?

_refine_diff_density_max         0.140
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.033


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrhahyrofuran/ hexane'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1886232'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2018-12-19 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H43 N'
_chemical_formula_sum            'C37 H43 N'
_chemical_formula_weight         501.72

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

_cell_length_a                   12.9754(19)
_cell_length_b                   36.630(5)
_cell_length_c                   12.4364(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5910.9(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6465
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      24.95

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             2176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.660
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   'SADABS v2012/1, Sheldrick, G.M., (2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker APEX 2 CCD area detector diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30994
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.665
_diffrn_reflns_theta_max         25.331
_diffrn_reflns_theta_full        25.242
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5399
_reflns_number_gt                3352
_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 APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0812P)²+2.9449P] 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_number_reflns         5399
_refine_ls_number_parameters     395
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1871
_refine_ls_wR_factor_gt          0.1576
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.048
_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 0.64018(16) 0.39676(6) 0.10924(18) 0.0300(5) Uani 1 1 d . . . . .
C2 C 0.61552(16) 0.36208(6) 0.15402(17) 0.0295(5) Uani 1 1 d . . . . .
C3 C 0.55558(17) 0.35912(6) 0.24987(17) 0.0289(5) Uani 1 1 d . . . . .
C4 C 0.52243(17) 0.39269(6) 0.30080(18) 0.0301(5) Uani 1 1 d . . . . .
C5 C 0.54679(18) 0.42567(7) 0.25576(18) 0.0339(6) Uani 1 1 d . . . . .
H5 H 0.523206 0.447244 0.290275 0.041 Uiso 1 1 calc R U . . .
C6 C 0.60609(18) 0.42929(7) 0.15915(18) 0.0340(6) Uani 1 1 d . . . . .
C7 C 0.6314(2) 0.46303(7) 0.1141(2) 0.0408(6) Uani 1 1 d . . . . .
H7 H 0.608185 0.484676 0.148552 0.049 Uiso 1 1 calc R U . . .
C8 C 0.6899(2) 0.46603(7) 0.0197(2) 0.0419(6) Uani 1 1 d . . . . .
C9 C 0.72249(19) 0.43381(7) -0.0286(2) 0.0396(6) Uani 1 1 d . . . . .
H9 H 0.761956 0.435298 -0.092795 0.048 Uiso 1 1 calc R U . . .
C10 C 0.69971(18) 0.39936(7) 0.01315(19) 0.0344(6) Uani 1 1 d . . . . .
C11 C 0.7350(2) 0.36610(7) -0.0354(2) 0.0412(6) Uani 1 1 d . . . . .
H11 H 0.775180 0.367296 -0.099195 0.049 Uiso 1 1 calc R U . . .
C12 C 0.71256(19) 0.33322(7) 0.0071(2) 0.0422(6) Uani 1 1 d . . . . .
H12 H 0.737823 0.311793 -0.026970 0.051 Uiso 1 1 calc R U . . .
C13 C 0.65087(18) 0.32983(7) 0.10333(19) 0.0351(6) Uani 1 1 d . . . . .
C14 C 0.6250(2) 0.29584(7) 0.1461(2) 0.0398(6) Uani 1 1 d . . . . .
H14 H 0.649599 0.274387 0.111726 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5644(2) 0.29248(7) 0.2377(2) 0.0386(6) Uani 1 1 d . . . . .
C16 C 0.53113(18) 0.32428(6) 0.28838(19) 0.0342(6) Uani 1 1 d . . . . .
H16 H 0.490277 0.322236 0.351486 0.041 Uiso 1 1 calc R U . . .
C17 C 0.7169(2) 0.50344(8) -0.0284(2) 0.0551(8) Uani 1 1 d D . . . .
C18 C 0.6830(6) 0.50486(15) -0.1444(4) 0.076(2) Uani 0.615(5) 1 d D . P A 1
H18A H 0.711751 0.483923 -0.183255 0.115 Uiso 0.615(5) 1 calc R U P A 1
H18B H 0.607595 0.504033 -0.148023 0.115 Uiso 0.615(5) 1 calc R U P A 1
H18C H 0.707687 0.527542 -0.177328 0.115 Uiso 0.615(5) 1 calc R U P A 1
C19 C 0.6751(7) 0.53491(14) 0.0353(5) 0.091(3) Uani 0.615(5) 1 d D . P A 1
H19A H 0.698680 0.533035 0.109946 0.137 Uiso 0.615(5) 1 calc R U P A 1
H19B H 0.699699 0.557877 0.004098 0.137 Uiso 0.615(5) 1 calc R U P A 1
H19C H 0.599608 0.534368 0.033402 0.137 Uiso 0.615(5) 1 calc R U P A 1
C20 C 0.8383(4) 0.50684(17) -0.0242(6) 0.093(2) Uani 0.615(5) 1 d D . P A 1
H20A H 0.869333 0.486752 -0.064888 0.140 Uiso 0.615(5) 1 calc R U P A 1
H20B H 0.859330 0.530187 -0.055783 0.140 Uiso 0.615(5) 1 calc R U P A 1
H20C H 0.861433 0.505701 0.050766 0.140 Uiso 0.615(5) 1 calc R U P A 1
C18X C 0.6110(6) 0.5221(2) -0.0655(7) 0.068(3) Uani 0.385(5) 1 d D . P A 2
H18D H 0.577093 0.506618 -0.119045 0.102 Uiso 0.385(5) 1 calc R U P A 2
H18E H 0.565697 0.525075 -0.003018 0.102 Uiso 0.385(5) 1 calc R U P A 2
H18F H 0.625516 0.546095 -0.096989 0.102 Uiso 0.385(5) 1 calc R U P A 2
C19X C 0.7646(8) 0.5282(2) 0.0527(6) 0.056(2) Uani 0.385(5) 1 d D . P A 2
H19D H 0.720860 0.529195 0.116838 0.084 Uiso 0.385(5) 1 calc R U P A 2
H19E H 0.832860 0.518828 0.072433 0.084 Uiso 0.385(5) 1 calc R U P A 2
H19F H 0.771610 0.552688 0.022143 0.084 Uiso 0.385(5) 1 calc R U P A 2
C20X C 0.7824(8) 0.5010(2) -0.1293(6) 0.062(3) Uani 0.385(5) 1 d D . P A 2
H20D H 0.749329 0.484649 -0.181091 0.092 Uiso 0.385(5) 1 calc R U P A 2
H20E H 0.789528 0.525389 -0.161063 0.092 Uiso 0.385(5) 1 calc R U P A 2
H20F H 0.850779 0.491529 -0.110772 0.092 Uiso 0.385(5) 1 calc R U P A 2
C21 C 0.5309(2) 0.25513(7) 0.2815(2) 0.0511(7) Uani 1 1 d . . . . .
C22 C 0.5427(3) 0.25373(9) 0.4022(2) 0.0739(10) Uani 1 1 d . . . . .
H22A H 0.614584 0.258645 0.421489 0.111 Uiso 1 1 calc R U . . .
H22B H 0.523052 0.229453 0.428271 0.111 Uiso 1 1 calc R U . . .
H22C H 0.498050 0.272170 0.435237 0.111 Uiso 1 1 calc R U . . .
C23 C 0.4174(3) 0.24959(11) 0.2518(3) 0.1013(15) Uani 1 1 d . . . . .
H23A H 0.394062 0.225817 0.278436 0.152 Uiso 1 1 calc R U . . .
H23B H 0.409807 0.250436 0.173408 0.152 Uiso 1 1 calc R U . . .
H23C H 0.375834 0.268979 0.284401 0.152 Uiso 1 1 calc R U . . .
C24 C 0.5936(5) 0.22366(10) 0.2335(4) 0.138(2) Uani 1 1 d . . . . .
H24A H 0.666083 0.226297 0.254109 0.207 Uiso 1 1 calc R U . . .
H24B H 0.587721 0.224173 0.154937 0.207 Uiso 1 1 calc R U . . .
H24C H 0.566991 0.200380 0.260673 0.207 Uiso 1 1 calc R U . . .
C25 C 0.46314(18) 0.39469(7) 0.40145(19) 0.0350(6) Uani 1 1 d . . . . .
H25 H 0.444256 0.418478 0.424690 0.042 Uiso 1 1 calc R U . . .
N1 N 0.43391(15) 0.36827(6) 0.46149(16) 0.0362(5) Uani 1 1 d . . . . .
C26 C 0.37848(18) 0.37775(6) 0.55739(19) 0.0355(6) Uani 1 1 d . . . . .
C27 C 0.27492(19) 0.36585(7) 0.5658(2) 0.0394(6) Uani 1 1 d . . . . .
C28 C 0.2197(2) 0.37596(7) 0.6563(2) 0.0476(7) Uani 1 1 d . . . . .
H28 H 0.149667 0.368771 0.662733 0.057 Uiso 1 1 calc R U . . .
C29 C 0.2646(2) 0.39633(8) 0.7375(2) 0.0524(8) Uani 1 1 d . . . . .
H29 H 0.224913 0.403650 0.798018 0.063 Uiso 1 1 calc R U . . .
C30 C 0.3670(2) 0.40593(8) 0.7302(2) 0.0479(7) Uani 1 1 d . . . . .
H30 H 0.397835 0.419108 0.787596 0.057 Uiso 1 1 calc R U . . .
C31 C 0.4265(2) 0.39680(7) 0.6408(2) 0.0408(6) Uani 1 1 d . . . . .
C32 C 0.2276(2) 0.34141(7) 0.4809(2) 0.0476(7) Uani 1 1 d D . . . .
H32 H 0.260622 0.347439 0.410388 0.057 Uiso 1 1 calc R U . . .
C33 C 0.2527(3) 0.30187(8) 0.5071(3) 0.0732(10) Uani 1 1 d D . . . .
H33A H 0.327454 0.299039 0.514729 0.110 Uiso 1 1 calc R U . . .
H33B H 0.227969 0.286092 0.448920 0.110 Uiso 1 1 calc R U . . .
H33C H 0.218861 0.294978 0.574554 0.110 Uiso 1 1 calc R U . . .
C34 C 0.1113(2) 0.34651(9) 0.4685(3) 0.0645(9) Uani 1 1 d D . . . .
H34A H 0.076212 0.336984 0.532356 0.097 Uiso 1 1 calc R U . . .
H34B H 0.087409 0.333285 0.404670 0.097 Uiso 1 1 calc R U . . .
H34C H 0.095690 0.372549 0.460435 0.097 Uiso 1 1 calc R U . . .
C35 C 0.5410(2) 0.40583(8) 0.6414(2) 0.0471(7) Uani 1 1 d D . . . .
H35 H 0.565975 0.408508 0.565777 0.056 Uiso 0.578(16) 1 calc R U P B 1
H35X H 0.571370 0.395614 0.573936 0.056 Uiso 0.422(16) 1 calc R U P B 2
C36 C 0.5916(7) 0.3721(3) 0.6930(11) 0.082(3) Uani 0.578(16) 1 d D . P B 1
H36A H 0.572848 0.350224 0.651976 0.123 Uiso 0.578(16) 1 calc R U P B 1
H36B H 0.666624 0.375014 0.692659 0.123 Uiso 0.578(16) 1 calc R U P B 1
H36C H 0.567361 0.369512 0.767297 0.123 Uiso 0.578(16) 1 calc R U P B 1
C37 C 0.5698(6) 0.4389(3) 0.7043(11) 0.086(3) Uani 0.578(16) 1 d D . P B 1
H37A H 0.644528 0.442575 0.700207 0.129 Uiso 0.578(16) 1 calc R U P B 1
H37B H 0.534460 0.460250 0.674506 0.129 Uiso 0.578(16) 1 calc R U P B 1
H37C H 0.549458 0.435582 0.779553 0.129 Uiso 0.578(16) 1 calc R U P B 1
C36X C 0.6002(8) 0.3901(4) 0.7339(8) 0.058(3) Uani 0.422(16) 1 d D . P B 2
H36D H 0.672804 0.397261 0.728016 0.087 Uiso 0.422(16) 1 calc R U P B 2
H36E H 0.571819 0.399448 0.801610 0.087 Uiso 0.422(16) 1 calc R U P B 2
H36F H 0.594773 0.363464 0.732674 0.087 Uiso 0.422(16) 1 calc R U P B 2
C37X C 0.5543(7) 0.44803(19) 0.6371(13) 0.056(3) Uani 0.422(16) 1 d D . P B 2
H37D H 0.515166 0.457842 0.576275 0.084 Uiso 0.422(16) 1 calc R U P B 2
H37E H 0.528749 0.458806 0.704142 0.084 Uiso 0.422(16) 1 calc R U P B 2
H37F H 0.627455 0.454006 0.628292 0.084 Uiso 0.422(16) 1 calc R U P B 2


_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 C6 1.414(3) . ?
C1 C2 1.423(3) . ?
C1 C10 1.426(3) . ?
C2 C13 1.415(3) . ?
C2 C3 1.428(3) . ?
C3 C16 1.400(3) . ?
C3 C4 1.448(3) . ?
C4 C5 1.369(3) . ?
C4 C25 1.471(3) . ?
C5 C6 1.433(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(3) . ?
C7 C8 1.402(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(3) . ?
C8 C17 1.535(4) . ?
C9 C10 1.396(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.435(3) . ?
C11 C12 1.347(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.446(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(3) . ?
C14 C15 1.389(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 C21 1.536(4) . ?
C16 H16 0.9500 . ?
C17 C19X 1.490(7) . ?
C17 C19 1.500(6) . ?
C17 C18 1.510(6) . ?
C17 C20X 1.519(7) . ?
C17 C20 1.581(6) . ?
C17 C18X 1.603(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18X H18D 0.9800 . ?
C18X H18E 0.9800 . ?
C18X H18F 0.9800 . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
C21 C22 1.509(4) . ?
C21 C23 1.532(5) . ?
C21 C24 1.532(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N1 1.280(3) . ?
C25 H25 0.9500 . ?
N1 C26 1.435(3) . ?
C26 C31 1.397(4) . ?
C26 C27 1.417(3) . ?
C27 C28 1.384(4) . ?
C27 C32 1.514(4) . ?
C28 C29 1.384(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(3) . ?
C30 H30 0.9500 . ?
C31 C35 1.522(4) . ?
C32 C33 1.520(4) . ?
C32 C34 1.529(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.489(7) . ?
C35 C36X 1.498(8) . ?
C35 C36 1.540(7) . ?
C35 C37X 1.556(7) . ?
C35 H35 1.0000 . ?
C35 H35X 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36X H36D 0.9800 . ?
C36X H36E 0.9800 . ?
C36X H36F 0.9800 . ?
C37X H37D 0.9800 . ?
C37X H37E 0.9800 . ?
C37X H37F 0.9800 . ?

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
C6 C1 C2 120.7(2) . . ?
C6 C1 C10 118.7(2) . . ?
C2 C1 C10 120.6(2) . . ?
C13 C2 C1 119.8(2) . . ?
C13 C2 C3 119.0(2) . . ?
C1 C2 C3 121.1(2) . . ?
C16 C3 C2 118.6(2) . . ?
C16 C3 C4 123.9(2) . . ?
C2 C3 C4 117.5(2) . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 C25 115.1(2) . . ?
C3 C4 C25 124.7(2) . . ?
C4 C5 C6 123.3(2) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C7 C6 C1 119.8(2) . . ?
C7 C6 C5 123.0(2) . . ?
C1 C6 C5 117.3(2) . . ?
C6 C7 C8 122.2(2) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C9 C8 C7 117.4(2) . . ?
C9 C8 C17 121.3(2) . . ?
C7 C8 C17 121.3(2) . . ?
C8 C9 C10 122.8(2) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C1 119.1(2) . . ?
C9 C10 C11 122.9(2) . . ?
C1 C10 C11 118.0(2) . . ?
C12 C11 C10 121.7(2) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 121.4(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C2 119.8(2) . . ?
C14 C13 C12 121.7(2) . . ?
C2 C13 C12 118.5(2) . . ?
C15 C14 C13 121.9(2) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 118.2(2) . . ?
C14 C15 C21 122.0(2) . . ?
C16 C15 C21 119.7(2) . . ?
C15 C16 C3 122.5(2) . . ?
C15 C16 H16 118.8 . . ?
C3 C16 H16 118.8 . . ?
C19 C17 C18 111.9(4) . . ?
C19X C17 C20X 111.2(5) . . ?
C19X C17 C8 111.9(4) . . ?
C19 C17 C8 113.4(3) . . ?
C18 C17 C8 109.7(3) . . ?
C20X C17 C8 113.5(4) . . ?
C19 C17 C20 106.4(4) . . ?
C18 C17 C20 108.6(4) . . ?
C8 C17 C20 106.6(3) . . ?
C19X C17 C18X 107.0(5) . . ?
C20X C17 C18X 105.5(5) . . ?
C8 C17 C18X 107.3(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18X H18D 109.5 . . ?
C17 C18X H18E 109.5 . . ?
H18D C18X H18E 109.5 . . ?
C17 C18X H18F 109.5 . . ?
H18D C18X H18F 109.5 . . ?
H18E C18X H18F 109.5 . . ?
C17 C19X H19D 109.5 . . ?
C17 C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C17 C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C17 C20X H20D 109.5 . . ?
C17 C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C17 C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C22 C21 C23 109.5(3) . . ?
C22 C21 C24 108.0(3) . . ?
C23 C21 C24 108.4(3) . . ?
C22 C21 C15 110.8(2) . . ?
C23 C21 C15 107.7(2) . . ?
C24 C21 C15 112.4(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C4 127.8(2) . . ?
N1 C25 H25 116.1 . . ?
C4 C25 H25 116.1 . . ?
C25 N1 C26 116.8(2) . . ?
C31 C26 C27 121.5(2) . . ?
C31 C26 N1 121.0(2) . . ?
C27 C26 N1 117.5(2) . . ?
C28 C27 C26 117.9(2) . . ?
C28 C27 C32 121.0(2) . . ?
C26 C27 C32 121.0(2) . . ?
C27 C28 C29 121.4(2) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 119.7(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 121.7(3) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C30 C31 C26 117.7(2) . . ?
C30 C31 C35 119.0(2) . . ?
C26 C31 C35 123.2(2) . . ?
C27 C32 C33 109.1(2) . . ?
C27 C32 C34 113.4(2) . . ?
C33 C32 C34 110.5(2) . . ?
C27 C32 H32 107.9 . . ?
C33 C32 H32 107.9 . . ?
C34 C32 H32 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C31 115.1(4) . . ?
C36X C35 C31 114.9(5) . . ?
C37 C35 C36 109.1(5) . . ?
C31 C35 C36 104.1(4) . . ?
C36X C35 C37X 110.5(5) . . ?
C31 C35 C37X 108.9(4) . . ?
C37 C35 H35 109.4 . . ?
C31 C35 H35 109.4 . . ?
C36 C35 H35 109.4 . . ?
C36X C35 H35X 107.4 . . ?
C31 C35 H35X 107.4 . . ?
C37X C35 H35X 107.4 . . ?
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 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C36X H36D 109.5 . . ?
C35 C36X H36E 109.5 . . ?
H36D C36X H36E 109.5 . . ?
C35 C36X H36F 109.5 . . ?
H36D C36X H36F 109.5 . . ?
H36E C36X H36F 109.5 . . ?
C35 C37X H37D 109.5 . . ?
C35 C37X H37E 109.5 . . ?
H37D C37X H37E 109.5 . . ?
C35 C37X H37F 109.5 . . ?
H37D C37X H37F 109.5 . . ?
H37E C37X H37F 109.5 . . ?

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
C6 C1 C2 C13 -179.6(2) . . . . ?
C10 C1 C2 C13 0.4(3) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
C10 C1 C2 C3 -179.7(2) . . . . ?
C13 C2 C3 C16 -2.0(3) . . . . ?
C1 C2 C3 C16 178.1(2) . . . . ?
C13 C2 C3 C4 178.8(2) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C16 C3 C4 C5 -177.7(2) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C16 C3 C4 C25 2.8(3) . . . . ?
C2 C3 C4 C25 -178.0(2) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C25 C4 C5 C6 178.6(2) . . . . ?
C2 C1 C6 C7 179.8(2) . . . . ?
C10 C1 C6 C7 -0.2(3) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
C10 C1 C6 C5 -179.8(2) . . . . ?
C4 C5 C6 C7 -179.5(2) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C1 C6 C7 C8 0.2(4) . . . . ?
C5 C6 C7 C8 179.7(2) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C6 C7 C8 C17 -179.9(2) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C17 C8 C9 C10 179.7(2) . . . . ?
C8 C9 C10 C1 0.2(4) . . . . ?
C8 C9 C10 C11 -178.7(2) . . . . ?
C6 C1 C10 C9 0.0(3) . . . . ?
C2 C1 C10 C9 180.0(2) . . . . ?
C6 C1 C10 C11 179.0(2) . . . . ?
C2 C1 C10 C11 -1.0(3) . . . . ?
C9 C10 C11 C12 179.5(2) . . . . ?
C1 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C13 0.6(4) . . . . ?
C1 C2 C13 C14 -178.8(2) . . . . ?
C3 C2 C13 C14 1.3(3) . . . . ?
C1 C2 C13 C12 0.6(3) . . . . ?
C3 C2 C13 C12 -179.3(2) . . . . ?
C11 C12 C13 C14 178.3(2) . . . . ?
C11 C12 C13 C2 -1.2(4) . . . . ?
C2 C13 C14 C15 0.4(4) . . . . ?
C12 C13 C14 C15 -179.0(2) . . . . ?
C13 C14 C15 C16 -1.4(4) . . . . ?
C13 C14 C15 C21 176.6(2) . . . . ?
C14 C15 C16 C3 0.7(4) . . . . ?
C21 C15 C16 C3 -177.4(2) . . . . ?
C2 C3 C16 C15 1.0(3) . . . . ?
C4 C3 C16 C15 -179.8(2) . . . . ?
C9 C8 C17 C19X -128.0(5) . . . . ?
C7 C8 C17 C19X 52.0(5) . . . . ?
C9 C8 C17 C19 -179.9(4) . . . . ?
C7 C8 C17 C19 0.1(5) . . . . ?
C9 C8 C17 C18 54.2(4) . . . . ?
C7 C8 C17 C18 -125.8(4) . . . . ?
C9 C8 C17 C20X -1.1(6) . . . . ?
C7 C8 C17 C20X 178.8(5) . . . . ?
C9 C8 C17 C20 -63.1(4) . . . . ?
C7 C8 C17 C20 116.9(4) . . . . ?
C9 C8 C17 C18X 115.0(4) . . . . ?
C7 C8 C17 C18X -65.1(5) . . . . ?
C14 C15 C21 C22 136.2(3) . . . . ?
C16 C15 C21 C22 -45.8(4) . . . . ?
C14 C15 C21 C23 -104.1(3) . . . . ?
C16 C15 C21 C23 73.9(3) . . . . ?
C14 C15 C21 C24 15.3(4) . . . . ?
C16 C15 C21 C24 -166.7(3) . . . . ?
C5 C4 C25 N1 -177.3(2) . . . . ?
C3 C4 C25 N1 2.2(4) . . . . ?
C4 C25 N1 C26 178.6(2) . . . . ?
C25 N1 C26 C31 -66.3(3) . . . . ?
C25 N1 C26 C27 116.1(2) . . . . ?
C31 C26 C27 C28 4.6(4) . . . . ?
N1 C26 C27 C28 -177.8(2) . . . . ?
C31 C26 C27 C32 -172.6(2) . . . . ?
N1 C26 C27 C32 5.0(3) . . . . ?
C26 C27 C28 C29 -1.5(4) . . . . ?
C32 C27 C28 C29 175.8(2) . . . . ?
C27 C28 C29 C30 -1.9(4) . . . . ?
C28 C29 C30 C31 2.4(4) . . . . ?
C29 C30 C31 C26 0.7(4) . . . . ?
C29 C30 C31 C35 -175.6(3) . . . . ?
C27 C26 C31 C30 -4.2(4) . . . . ?
N1 C26 C31 C30 178.3(2) . . . . ?
C27 C26 C31 C35 171.9(2) . . . . ?
N1 C26 C31 C35 -5.6(4) . . . . ?
C28 C27 C32 C33 -91.6(3) . . . . ?
C26 C27 C32 C33 85.6(3) . . . . ?
C28 C27 C32 C34 32.0(4) . . . . ?
C26 C27 C32 C34 -150.8(3) . . . . ?
C30 C31 C35 C37 -30.8(8) . . . . ?
C26 C31 C35 C37 153.1(7) . . . . ?
C30 C31 C35 C36X 56.3(7) . . . . ?
C26 C31 C35 C36X -119.8(7) . . . . ?
C30 C31 C35 C36 88.5(7) . . . . ?
C26 C31 C35 C36 -87.5(7) . . . . ?
C30 C31 C35 C37X -68.3(7) . . . . ?
C26 C31 C35 C37X 115.6(6) . . . . ?

_refine_diff_density_max         0.325
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.044



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
