# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_saltry-yes_rt
_database_code_depnum_ccdc_archive 'CCDC 1555567'
_audit_update_record             
;
2017-06-12 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;
_audit_creation_date             2016-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 N2 O'
_chemical_formula_sum            'C28 H26 N2 O'
_chemical_formula_weight         406.51
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6959(4)
_cell_length_b                   9.22240(10)
_cell_length_c                   14.9699(9)
_cell_angle_alpha                75.676(12)
_cell_angle_beta                 85.233(15)
_cell_angle_gamma                67.950(12)
_cell_volume                     1078.07(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2748
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11613
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         3.097
_diffrn_ambient_temperature      200
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
scan:
	Number of images: 629
	           Slice: -69.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 49.8600
	          2theta: 29.8900
scan:
	Number of images: 629
	           Slice: -69.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 49.8600
	          2theta: 29.8900
scan:
	Number of images: 629
	           Slice: -69.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 49.8600
	          2theta: 29.8900
;
_diffrn_measurement_device       
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Mercury375R (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.005023
_diffrn_orient_matrix_UB_12      0.020552
_diffrn_orient_matrix_UB_13      -0.122262
_diffrn_orient_matrix_UB_21      -0.109779
_diffrn_orient_matrix_UB_22      -0.000701
_diffrn_orient_matrix_UB_23      0.049273
_diffrn_orient_matrix_UB_31      0.021434
_diffrn_orient_matrix_UB_32      0.064874
_diffrn_orient_matrix_UB_33      0.009262
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3842
_reflns_number_total             4904
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4904
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+0.1659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1323
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
O1 O 0.18145(15) 0.98185(14) 0.61227(7) 0.0532(3) Uani 1 1 d . . . . .
H1 H 0.2668 0.9004 0.6100 0.080 Uiso 1 1 calc GR . . . .
N1 N 0.43575(14) 0.79241(14) 0.53503(8) 0.0356(3) Uani 1 1 d . . . . .
N2 N 0.50583(14) 0.48747(13) 0.67314(7) 0.0296(2) Uani 1 1 d . . . . .
H2 H 0.4017(19) 0.5703(19) 0.6517(10) 0.036 Uiso 1 1 d R . . . .
C1 C 0.39330(17) 0.89887(17) 0.46006(9) 0.0333(3) Uani 1 1 d . . . . .
H1A H 0.4617 0.8835 0.4077 0.040 Uiso 1 1 calc R . . . .
C2 C 0.24392(17) 1.04387(16) 0.45084(9) 0.0328(3) Uani 1 1 d . . . . .
C3 C 0.14472(18) 1.07936(18) 0.52725(10) 0.0374(3) Uani 1 1 d . . . . .
C4 C 0.00559(19) 1.2203(2) 0.51606(11) 0.0461(4) Uani 1 1 d . . . . .
H4 H -0.0616 1.2450 0.5677 0.055 Uiso 1 1 calc R . . . .
C5 C -0.0359(2) 1.32473(19) 0.43067(12) 0.0467(4) Uani 1 1 d . . . . .
H5 H -0.1314 1.4208 0.4240 0.056 Uiso 1 1 calc R . . . .
C6 C 0.06022(19) 1.29107(19) 0.35427(11) 0.0433(4) Uani 1 1 d . . . . .
H6 H 0.0308 1.3628 0.2954 0.052 Uiso 1 1 calc R . . . .
C7 C 0.19949(19) 1.15152(17) 0.36533(10) 0.0373(3) Uani 1 1 d . . . . .
H7 H 0.2665 1.1285 0.3134 0.045 Uiso 1 1 calc R . . . .
C8 C 0.58954(17) 0.65172(16) 0.53868(9) 0.0335(3) Uani 1 1 d . . . . .
H8A H 0.6814 0.6870 0.5122 0.040 Uiso 1 1 calc R . . . .
H8B H 0.5761 0.5818 0.5017 0.040 Uiso 1 1 calc R . . . .
C9 C 0.63058(16) 0.55847(17) 0.63762(9) 0.0325(3) Uani 1 1 d . . . . .
H9A H 0.7417 0.4723 0.6411 0.039 Uiso 1 1 calc R . . . .
H9B H 0.6328 0.6313 0.6758 0.039 Uiso 1 1 calc R . . . .
C10 C 0.49730(15) 0.43637(15) 0.77551(8) 0.0267(3) Uani 1 1 d . . . . .
C11 C 0.33947(15) 0.39604(15) 0.79658(9) 0.0276(3) Uani 1 1 d . . . . .
C12 C 0.24988(17) 0.41691(17) 0.87674(10) 0.0347(3) Uani 1 1 d . . . . .
H12 H 0.2802 0.4657 0.9178 0.042 Uiso 1 1 calc R . . . .
C13 C 0.11632(18) 0.36687(18) 0.89730(11) 0.0395(3) Uani 1 1 d . . . . .
H13 H 0.0566 0.3807 0.9526 0.047 Uiso 1 1 calc R . . . .
C14 C 0.06976(17) 0.29717(17) 0.83791(11) 0.0386(3) Uani 1 1 d . . . . .
H14 H -0.0217 0.2631 0.8523 0.046 Uiso 1 1 calc R . . . .
C15 C 0.15649(17) 0.27715(16) 0.75767(11) 0.0362(3) Uani 1 1 d . . . . .
H15 H 0.1240 0.2306 0.7162 0.043 Uiso 1 1 calc R . . . .
C16 C 0.29122(16) 0.32513(15) 0.73763(9) 0.0311(3) Uani 1 1 d . . . . .
H16 H 0.3516 0.3093 0.6827 0.037 Uiso 1 1 calc R . . . .
C17 C 0.49289(15) 0.57439(15) 0.81753(9) 0.0282(3) Uani 1 1 d . . . . .
C18 C 0.35318(17) 0.71563(16) 0.80260(10) 0.0346(3) Uani 1 1 d . . . . .
H18 H 0.2558 0.7177 0.7770 0.041 Uiso 1 1 calc R . . . .
C19 C 0.3529(2) 0.85339(18) 0.82421(10) 0.0412(3) Uani 1 1 d . . . . .
H19 H 0.2556 0.9480 0.8141 0.049 Uiso 1 1 calc R . . . .
C20 C 0.4941(2) 0.85334(18) 0.86049(10) 0.0421(4) Uani 1 1 d . . . . .
H20 H 0.4949 0.9481 0.8745 0.051 Uiso 1 1 calc R . . . .
C21 C 0.63366(19) 0.71453(19) 0.87617(10) 0.0394(3) Uani 1 1 d . . . . .
H21 H 0.7308 0.7134 0.9015 0.047 Uiso 1 1 calc R . . . .
C22 C 0.63303(17) 0.57597(17) 0.85510(9) 0.0345(3) Uani 1 1 d . . . . .
H22 H 0.7299 0.4809 0.8666 0.041 Uiso 1 1 calc R . . . .
C23 C 0.64117(15) 0.27739(15) 0.81231(9) 0.0276(3) Uani 1 1 d . . . . .
C24 C 0.66438(16) 0.21323(16) 0.90743(9) 0.0333(3) Uani 1 1 d . . . . .
H24 H 0.5951 0.2722 0.9489 0.040 Uiso 1 1 calc R . . . .
C25 C 0.78675(17) 0.06506(17) 0.94209(10) 0.0378(3) Uani 1 1 d . . . . .
H25 H 0.7997 0.0227 1.0068 0.045 Uiso 1 1 calc R . . . .
C26 C 0.89064(17) -0.02175(17) 0.88251(11) 0.0385(3) Uani 1 1 d . . . . .
H26 H 0.9760 -0.1224 0.9063 0.046 Uiso 1 1 calc R . . . .
C27 C 0.86906(17) 0.03893(17) 0.78889(10) 0.0368(3) Uani 1 1 d . . . . .
H27 H 0.9400 -0.0200 0.7479 0.044 Uiso 1 1 calc R . . . .
C28 C 0.74375(16) 0.18637(16) 0.75380(9) 0.0313(3) Uani 1 1 d . . . . .
H28 H 0.7281 0.2254 0.6890 0.038 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
O1 H1 0.8400 . ?
O1 C3 1.3477(17) . ?
N1 C1 1.2693(18) . ?
N1 C8 1.4660(18) . ?
N2 H2 0.956(15) . ?
N2 C9 1.4675(16) . ?
N2 C10 1.4920(16) . ?
C1 H1A 0.9500 . ?
C1 C2 1.4590(19) . ?
C2 C3 1.403(2) . ?
C2 C7 1.3924(19) . ?
C3 C4 1.388(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(2) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5126(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.5411(16) . ?
C10 C17 1.5404(17) . ?
C10 C23 1.5350(17) . ?
C11 C12 1.3893(18) . ?
C11 C16 1.3912(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.3890(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.3870(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.3912(18) . ?
C17 C22 1.3903(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.3998(18) . ?
C23 C28 1.3926(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.3849(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.374(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.3933(19) . ?
C28 H28 0.9500 . ?

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
C3 O1 H1 109.5 . . ?
C1 N1 C8 119.24(12) . . ?
C9 N2 H2 105.0(9) . . ?
C9 N2 C10 116.08(10) . . ?
C10 N2 H2 107.6(9) . . ?
N1 C1 H1A 118.6 . . ?
N1 C1 C2 122.82(13) . . ?
C2 C1 H1A 118.6 . . ?
C3 C2 C1 121.22(12) . . ?
C7 C2 C1 119.92(12) . . ?
C7 C2 C3 118.84(13) . . ?
O1 C3 C2 122.07(13) . . ?
O1 C3 C4 118.41(13) . . ?
C4 C3 C2 119.51(13) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.54(14) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.72(15) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.87(14) . . ?
C7 C6 H6 120.6 . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.52(14) . . ?
C6 C7 H7 119.2 . . ?
N1 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
N1 C8 C9 109.70(11) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
N2 C9 C8 109.89(11) . . ?
N2 C9 H9A 109.7 . . ?
N2 C9 H9B 109.7 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C11 106.67(10) . . ?
N2 C10 C17 108.75(10) . . ?
N2 C10 C23 110.39(10) . . ?
C17 C10 C11 112.39(10) . . ?
C23 C10 C11 105.00(10) . . ?
C23 C10 C17 113.42(10) . . ?
C12 C11 C10 121.96(11) . . ?
C12 C11 C16 118.35(12) . . ?
C16 C11 C10 119.51(11) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.46(13) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.45(13) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.73(12) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.89(13) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.11(13) . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C10 118.85(11) . . ?
C22 C17 C10 122.44(11) . . ?
C22 C17 C18 117.63(12) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.46(13) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.11(14) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.36(13) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.36(13) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 121.06(13) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C10 120.05(11) . . ?
C28 C23 C10 121.98(12) . . ?
C28 C23 C24 117.79(12) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.04(13) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.22(13) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.55(13) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.36(13) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 121.01(13) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?

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
O1 C3 C4 C5 179.25(15) . . . . ?
N1 C1 C2 C3 4.9(2) . . . . ?
N1 C1 C2 C7 -176.40(13) . . . . ?
N1 C8 C9 N2 66.99(14) . . . . ?
N2 C10 C11 C12 -149.41(12) . . . . ?
N2 C10 C11 C16 35.62(15) . . . . ?
N2 C10 C17 C18 68.07(14) . . . . ?
N2 C10 C17 C22 -99.81(14) . . . . ?
N2 C10 C23 C24 175.31(11) . . . . ?
N2 C10 C23 C28 -9.84(15) . . . . ?
C1 N1 C8 C9 169.65(12) . . . . ?
C1 C2 C3 O1 -0.3(2) . . . . ?
C1 C2 C3 C4 178.57(13) . . . . ?
C1 C2 C7 C6 -179.11(13) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
C3 C2 C7 C6 -0.4(2) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C4 C5 C6 C7 -0.6(2) . . . . ?
C5 C6 C7 C2 0.7(2) . . . . ?
C7 C2 C3 O1 -179.07(13) . . . . ?
C7 C2 C3 C4 -0.2(2) . . . . ?
C8 N1 C1 C2 -178.89(12) . . . . ?
C9 N2 C10 C11 169.75(10) . . . . ?
C9 N2 C10 C17 48.32(14) . . . . ?
C9 N2 C10 C23 -76.71(13) . . . . ?
C10 N2 C9 C8 -161.68(11) . . . . ?
C10 C11 C12 C13 -174.59(12) . . . . ?
C10 C11 C16 C15 175.57(12) . . . . ?
C10 C17 C18 C19 -168.43(12) . . . . ?
C10 C17 C22 C21 167.44(12) . . . . ?
C10 C23 C24 C25 175.87(12) . . . . ?
C10 C23 C28 C27 -177.15(11) . . . . ?
C11 C10 C17 C18 -49.79(15) . . . . ?
C11 C10 C17 C22 142.33(12) . . . . ?
C11 C10 C23 C24 -70.09(14) . . . . ?
C11 C10 C23 C28 104.76(13) . . . . ?
C11 C12 C13 C14 -0.6(2) . . . . ?
C12 C11 C16 C15 0.41(19) . . . . ?
C12 C13 C14 C15 0.0(2) . . . . ?
C13 C14 C15 C16 0.8(2) . . . . ?
C14 C15 C16 C11 -1.1(2) . . . . ?
C16 C11 C12 C13 0.4(2) . . . . ?
C17 C10 C11 C12 -30.31(16) . . . . ?
C17 C10 C11 C16 154.71(11) . . . . ?
C17 C10 C23 C24 52.99(15) . . . . ?
C17 C10 C23 C28 -132.17(12) . . . . ?
C17 C18 C19 C20 0.8(2) . . . . ?
C18 C17 C22 C21 -0.58(19) . . . . ?
C18 C19 C20 C21 -1.0(2) . . . . ?
C19 C20 C21 C22 0.5(2) . . . . ?
C20 C21 C22 C17 0.3(2) . . . . ?
C22 C17 C18 C19 0.0(2) . . . . ?
C23 C10 C11 C12 93.42(14) . . . . ?
C23 C10 C11 C16 -81.56(14) . . . . ?
C23 C10 C17 C18 -168.71(11) . . . . ?
C23 C10 C17 C22 23.41(17) . . . . ?
C23 C24 C25 C26 0.9(2) . . . . ?
C24 C23 C28 C27 -2.20(18) . . . . ?
C24 C25 C26 C27 -1.3(2) . . . . ?
C25 C26 C27 C28 -0.1(2) . . . . ?
C26 C27 C28 C23 1.9(2) . . . . ?
C28 C23 C24 C25 0.81(19) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_saltry-yes_90k
_database_code_depnum_ccdc_archive 'CCDC 1555566'
_audit_update_record             
;
2017-06-12 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;
_audit_creation_date             2016-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 N2 O'
_chemical_formula_sum            'C28 H26 N2 O'
_chemical_formula_weight         406.51
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6520(10)
_cell_length_b                   9.2161(6)
_cell_length_c                   14.815(2)
_cell_angle_alpha                75.93(4)
_cell_angle_beta                 85.85(4)
_cell_angle_gamma                68.03(3)
_cell_volume                     1062.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2943
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11174
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         3.105
_diffrn_ambient_temperature      90
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
scan:
	Number of images: 629
	           Slice: -69.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 49.8600
	          2theta: 29.8900
scan:
	Number of images: 629
	           Slice: -69.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 49.8600
	          2theta: 29.8900
scan:
	Number of images: 629
	           Slice: -69.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 49.8600
	          2theta: 29.8900
;
_diffrn_measurement_device       
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Mercury375R (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.108056
_diffrn_orient_matrix_UB_12      -0.033609
_diffrn_orient_matrix_UB_13      0.052287
_diffrn_orient_matrix_UB_21      -0.078333
_diffrn_orient_matrix_UB_22      0.040218
_diffrn_orient_matrix_UB_23      0.082012
_diffrn_orient_matrix_UB_31      -0.016244
_diffrn_orient_matrix_UB_32      -0.067383
_diffrn_orient_matrix_UB_33      -0.006322
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3538
_reflns_number_total             4829
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4829
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0766P)²+0.0629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1519
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
O1 O 0.82228(14) 0.02028(14) 0.38775(8) 0.0290(3) Uani 1 1 d . . . . .
H1 H 0.7352 0.1004 0.3899 0.044 Uiso 1 1 calc GR . . . .
N1 N 0.56553(15) 0.20760(15) 0.46562(9) 0.0213(3) Uani 1 1 d . . . . .
N2 N 0.49619(15) 0.51260(15) 0.32763(8) 0.0184(3) Uani 1 1 d . . . . .
H2 H 0.601(2) 0.430(2) 0.3506(12) 0.026(4) Uiso 1 1 d . . . . .
C1 C 0.60643(19) 0.09912(18) 0.54112(10) 0.0206(3) Uani 1 1 d . . . . .
H1A H 0.5365 0.1129 0.5933 0.025 Uiso 1 1 calc R . . . .
C2 C 0.75721(18) -0.04576(18) 0.55013(10) 0.0205(3) Uani 1 1 d . . . . .
C3 C 0.85855(19) -0.07964(18) 0.47319(10) 0.0219(3) Uani 1 1 d . . . . .
C4 C 0.9980(2) -0.22082(19) 0.48355(11) 0.0260(4) Uani 1 1 d . . . . .
H4 H 1.0655 -0.2443 0.4316 0.031 Uiso 1 1 calc R . . . .
C5 C 1.03853(19) -0.32746(19) 0.56987(11) 0.0256(3) Uani 1 1 d . . . . .
H5 H 1.1341 -0.4239 0.5767 0.031 Uiso 1 1 calc R . . . .
C6 C 0.94061(19) -0.29474(19) 0.64691(11) 0.0251(3) Uani 1 1 d . . . . .
H6 H 0.9698 -0.3675 0.7061 0.030 Uiso 1 1 calc R . . . .
C7 C 0.80077(19) -0.15535(18) 0.63598(11) 0.0217(3) Uani 1 1 d . . . . .
H7 H 0.7328 -0.1337 0.6881 0.026 Uiso 1 1 calc R . . . .
C8 C 0.41065(18) 0.34788(18) 0.46235(10) 0.0203(3) Uani 1 1 d . . . . .
H8A H 0.4241 0.4170 0.5006 0.024 Uiso 1 1 calc R . . . .
H8B H 0.3186 0.3121 0.4881 0.024 Uiso 1 1 calc R . . . .
C9 C 0.36940(18) 0.44223(18) 0.36277(10) 0.0197(3) Uani 1 1 d . . . . .
H9A H 0.3659 0.3704 0.3236 0.024 Uiso 1 1 calc R . . . .
H9B H 0.2582 0.5291 0.3592 0.024 Uiso 1 1 calc R . . . .
C10 C 0.50467(17) 0.56353(17) 0.22468(10) 0.0168(3) Uani 1 1 d . . . . .
C11 C 0.66366(17) 0.60383(17) 0.20354(10) 0.0178(3) Uani 1 1 d . . . . .
C12 C 0.71170(18) 0.67593(17) 0.26339(10) 0.0194(3) Uani 1 1 d . . . . .
H12 H 0.6513 0.6920 0.3186 0.023 Uiso 1 1 calc R . . . .
C13 C 0.84701(18) 0.72459(18) 0.24321(11) 0.0220(3) Uani 1 1 d . . . . .
H13 H 0.8794 0.7719 0.2851 0.026 Uiso 1 1 calc R . . . .
C14 C 0.93435(18) 0.70419(18) 0.16234(11) 0.0229(3) Uani 1 1 d . . . . .
H14 H 1.0257 0.7388 0.1481 0.028 Uiso 1 1 calc R . . . .
C15 C 0.88777(19) 0.63288(18) 0.10213(11) 0.0228(3) Uani 1 1 d . . . . .
H15 H 0.9476 0.6183 0.0466 0.027 Uiso 1 1 calc R . . . .
C16 C 0.75324(18) 0.58257(18) 0.12285(10) 0.0210(3) Uani 1 1 d . . . . .
H16 H 0.7225 0.5333 0.0814 0.025 Uiso 1 1 calc R . . . .
C17 C 0.36027(17) 0.72212(17) 0.18756(10) 0.0175(3) Uani 1 1 d . . . . .
C18 C 0.25830(18) 0.81389(18) 0.24644(10) 0.0193(3) Uani 1 1 d . . . . .
H18 H 0.2753 0.7750 0.3119 0.023 Uiso 1 1 calc R . . . .
C19 C 0.13204(18) 0.96140(18) 0.21138(11) 0.0220(3) Uani 1 1 d . . . . .
H19 H 0.0612 1.0200 0.2528 0.026 Uiso 1 1 calc R . . . .
C20 C 0.10972(19) 1.02254(18) 0.11634(11) 0.0231(3) Uani 1 1 d . . . . .
H20 H 0.0242 1.1234 0.0921 0.028 Uiso 1 1 calc R . . . .
C21 C 0.21368(18) 0.93501(18) 0.05632(11) 0.0229(3) Uani 1 1 d . . . . .
H21 H 0.2003 0.9775 -0.0091 0.027 Uiso 1 1 calc R . . . .
C22 C 0.33646(18) 0.78640(18) 0.09140(11) 0.0203(3) Uani 1 1 d . . . . .
H22 H 0.4055 0.7272 0.0497 0.024 Uiso 1 1 calc R . . . .
C23 C 0.50909(18) 0.42525(17) 0.18205(10) 0.0182(3) Uani 1 1 d . . . . .
C24 C 0.36721(18) 0.42344(18) 0.14369(10) 0.0206(3) Uani 1 1 d . . . . .
H24 H 0.2699 0.5186 0.1315 0.025 Uiso 1 1 calc R . . . .
C25 C 0.3662(2) 0.28413(19) 0.12294(10) 0.0233(3) Uani 1 1 d . . . . .
H25 H 0.2683 0.2852 0.0972 0.028 Uiso 1 1 calc R . . . .
C26 C 0.5060(2) 0.14486(19) 0.13953(11) 0.0243(3) Uani 1 1 d . . . . .
H26 H 0.5046 0.0498 0.1259 0.029 Uiso 1 1 calc R . . . .
C27 C 0.6494(2) 0.14516(19) 0.17651(11) 0.0248(3) Uani 1 1 d . . . . .
H27 H 0.7470 0.0503 0.1875 0.030 Uiso 1 1 calc R . . . .
C28 C 0.64961(18) 0.28409(18) 0.19728(10) 0.0212(3) Uani 1 1 d . . . . .
H28 H 0.7482 0.2827 0.2225 0.025 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
O1 H1 0.8400 . ?
O1 C3 1.3503(19) . ?
N1 C1 1.275(2) . ?
N1 C8 1.4670(19) . ?
N2 H2 0.959(18) . ?
N2 C9 1.4766(18) . ?
N2 C10 1.4879(18) . ?
C1 H1A 0.9500 . ?
C1 C2 1.462(2) . ?
C2 C3 1.410(2) . ?
C2 C7 1.393(2) . ?
C3 C4 1.388(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(2) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.510(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.5464(18) . ?
C10 C17 1.530(2) . ?
C10 C23 1.541(2) . ?
C11 C12 1.395(2) . ?
C11 C16 1.391(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(2) . ?
C17 C22 1.401(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(2) . ?
C23 C28 1.391(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(2) . ?
C28 H28 0.9500 . ?

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
C3 O1 H1 109.5 . . ?
C1 N1 C8 118.59(13) . . ?
C9 N2 H2 105.6(10) . . ?
C9 N2 C10 116.07(11) . . ?
C10 N2 H2 108.3(10) . . ?
N1 C1 H1A 118.9 . . ?
N1 C1 C2 122.25(14) . . ?
C2 C1 H1A 118.9 . . ?
C3 C2 C1 121.55(14) . . ?
C7 C2 C1 119.63(14) . . ?
C7 C2 C3 118.80(15) . . ?
O1 C3 C2 121.86(14) . . ?
O1 C3 C4 118.07(14) . . ?
C4 C3 C2 120.05(15) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.88(15) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.75(15) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.16(15) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.35(15) . . ?
C6 C7 H7 119.3 . . ?
N1 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
N1 C8 C9 109.40(13) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
N2 C9 C8 110.04(12) . . ?
N2 C9 H9A 109.7 . . ?
N2 C9 H9B 109.7 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C11 107.13(11) . . ?
N2 C10 C17 110.14(12) . . ?
N2 C10 C23 108.62(11) . . ?
C17 C10 C11 105.00(11) . . ?
C17 C10 C23 113.62(11) . . ?
C23 C10 C11 112.11(12) . . ?
C12 C11 C10 119.09(13) . . ?
C16 C11 C10 122.17(13) . . ?
C16 C11 C12 118.54(13) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.81(14) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.18(14) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.61(13) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.19(14) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120.66(14) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C10 122.11(13) . . ?
C18 C17 C22 117.76(14) . . ?
C22 C17 C10 119.89(13) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.41(14) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.00(14) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.46(15) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.39(15) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 120.92(14) . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C10 122.33(13) . . ?
C28 C23 C10 118.97(12) . . ?
C28 C23 C24 117.60(13) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.00(14) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.56(14) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.20(14) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.01(15) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.61(14) . . ?
C27 C28 H28 119.2 . . ?

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
O1 C3 C4 C5 -179.31(14) . . . . ?
N1 C1 C2 C3 -5.4(2) . . . . ?
N1 C1 C2 C7 176.10(13) . . . . ?
N1 C8 C9 N2 -66.28(15) . . . . ?
N2 C10 C11 C12 -36.02(17) . . . . ?
N2 C10 C11 C16 149.26(14) . . . . ?
N2 C10 C17 C18 10.52(17) . . . . ?
N2 C10 C17 C22 -175.20(11) . . . . ?
N2 C10 C23 C24 99.40(16) . . . . ?
N2 C10 C23 C28 -68.36(16) . . . . ?
C1 N1 C8 C9 -168.65(12) . . . . ?
C1 C2 C3 O1 0.5(2) . . . . ?
C1 C2 C3 C4 -177.96(13) . . . . ?
C1 C2 C7 C6 178.93(13) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C3 C2 C7 C6 0.3(2) . . . . ?
C3 C4 C5 C6 0.0(2) . . . . ?
C4 C5 C6 C7 0.9(2) . . . . ?
C5 C6 C7 C2 -1.1(2) . . . . ?
C7 C2 C3 O1 179.08(13) . . . . ?
C7 C2 C3 C4 0.6(2) . . . . ?
C8 N1 C1 C2 179.06(12) . . . . ?
C9 N2 C10 C11 -169.99(11) . . . . ?
C9 N2 C10 C17 76.34(14) . . . . ?
C9 N2 C10 C23 -48.69(16) . . . . ?
C10 N2 C9 C8 161.30(12) . . . . ?
C10 C11 C12 C13 -175.34(13) . . . . ?
C10 C11 C16 C15 174.50(13) . . . . ?
C10 C17 C18 C19 177.13(12) . . . . ?
C10 C17 C22 C21 -175.60(12) . . . . ?
C10 C23 C24 C25 -166.88(13) . . . . ?
C10 C23 C28 C27 167.47(13) . . . . ?
C11 C10 C17 C18 -104.51(14) . . . . ?
C11 C10 C17 C22 69.77(15) . . . . ?
C11 C10 C23 C24 -142.41(14) . . . . ?
C11 C10 C23 C28 49.84(17) . . . . ?
C11 C12 C13 C14 1.0(2) . . . . ?
C12 C11 C16 C15 -0.2(2) . . . . ?
C12 C13 C14 C15 -0.9(2) . . . . ?
C13 C14 C15 C16 0.2(2) . . . . ?
C14 C15 C16 C11 0.4(2) . . . . ?
C16 C11 C12 C13 -0.4(2) . . . . ?
C17 C10 C11 C12 81.09(16) . . . . ?
C17 C10 C11 C16 -93.63(16) . . . . ?
C17 C10 C23 C24 -23.55(19) . . . . ?
C17 C10 C23 C28 168.69(12) . . . . ?
C17 C18 C19 C20 -2.4(2) . . . . ?
C18 C17 C22 C21 -1.1(2) . . . . ?
C18 C19 C20 C21 0.4(2) . . . . ?
C19 C20 C21 C22 1.3(2) . . . . ?
C20 C21 C22 C17 -0.9(2) . . . . ?
C22 C17 C18 C19 2.73(19) . . . . ?
C23 C10 C11 C12 -155.09(13) . . . . ?
C23 C10 C11 C16 30.19(19) . . . . ?
C23 C10 C17 C18 132.63(13) . . . . ?
C23 C10 C17 C22 -53.08(17) . . . . ?
C23 C24 C25 C26 -0.3(2) . . . . ?
C24 C23 C28 C27 -0.9(2) . . . . ?
C24 C25 C26 C27 -0.6(2) . . . . ?
C25 C26 C27 C28 0.8(2) . . . . ?
C26 C27 C28 C23 0.0(2) . . . . ?
C28 C23 C24 C25 1.0(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ligand-try
_database_code_depnum_ccdc_archive 'CCDC 1555565'
_audit_update_record             
;
2017-06-12 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;
_audit_creation_date             2015-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C56 H52 N4 O2 Zn)'
_chemical_formula_sum            'C28 H26 Br0 N2 O Zn0.25'
_chemical_formula_weight         422.85
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.339(4)
_cell_length_b                   13.342(4)
_cell_length_c                   15.359(5)
_cell_angle_alpha                95.814(3)
_cell_angle_beta                 109.924(7)
_cell_angle_gamma                112.425(9)
_cell_volume                     2289.8(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3179
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'Blessing 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.1280
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25027
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         3.083
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
scan:
	Number of images: 629
	           Slice: -69.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 49.8600
	          2theta: 29.8900
scan:
	Number of images: 629
	           Slice: -69.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 49.8600
	          2theta: 29.8900
scan:
	Number of images: 629
	           Slice: -69.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 49.8600
	          2theta: 29.8900
;
_diffrn_measurement_device       
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Mercury375R (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.081145
_diffrn_orient_matrix_UB_12      -0.036610
_diffrn_orient_matrix_UB_13      -0.001266
_diffrn_orient_matrix_UB_21      -0.004416
_diffrn_orient_matrix_UB_22      -0.080346
_diffrn_orient_matrix_UB_23      -0.024510
_diffrn_orient_matrix_UB_31      -0.016681
_diffrn_orient_matrix_UB_32      -0.037157
_diffrn_orient_matrix_UB_33      0.059184
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4957
_reflns_number_total             10469
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         10469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1796
_refine_ls_R_factor_gt           0.0853
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+1.6729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1919
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N006(H00A,H00B), N007(H00C,H00D), C00A(H00E,H00F), C00J(H00G,H00I), C00N(H00J,
 H00K), C00P(H00M,H00N)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00H(H00H), C00L(H00L), C00Q(H00Q), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H),
 C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Zn01 Zn 0.55582(5) 0.50388(5) 0.82630(4) 0.0481(2) Uani 1 1 d . . . . .
O002 O 0.7026(3) 0.6216(3) 0.9203(2) 0.0534(9) Uani 1 1 d . . . . .
O003 O 0.4421(3) 0.5607(3) 0.7725(2) 0.0485(8) Uani 1 1 d . . . . .
N004 N 0.4615(3) 0.3977(3) 0.8827(3) 0.0409(9) Uani 1 1 d . . . . .
N005 N 0.6190(3) 0.4582(3) 0.7373(3) 0.0428(9) Uani 1 1 d . . . . .
N006 N 0.5229(3) 0.1489(3) 0.8935(3) 0.0450(10) Uani 1 1 d . . . . .
H00A H 0.4737 0.1042 0.9153 0.054 Uiso 1 1 calc R . . . .
H00B H 0.5904 0.1939 0.9442 0.054 Uiso 1 1 calc R . . . .
N007 N 0.3738(3) 0.3956(3) 0.5827(3) 0.0462(10) Uani 1 1 d . . . . .
H00C H 0.4182 0.4347 0.5547 0.055 Uiso 1 1 calc R . . . .
H00D H 0.3848 0.4439 0.6334 0.055 Uiso 1 1 calc R . . . .
C008 C 0.3719(4) 0.4065(4) 0.8909(3) 0.0432(11) Uani 1 1 d . . . . .
H008 H 0.3343 0.3580 0.9215 0.052 Uiso 1 1 calc R . . . .
C009 C 0.8047(4) 0.6560(4) 0.9130(4) 0.0486(12) Uani 1 1 d . . . . .
C00A C 0.4974(4) 0.3173(4) 0.9252(3) 0.0449(12) Uani 1 1 d . . . . .
H00E H 0.4555 0.2904 0.9650 0.054 Uiso 1 1 calc R . . . .
H00F H 0.5821 0.3547 0.9659 0.054 Uiso 1 1 calc R . . . .
C00B C 0.3229(4) 0.4818(4) 0.8588(3) 0.0435(11) Uani 1 1 d . . . . .
C00C C 0.2472(4) 0.3473(4) 0.5142(3) 0.0444(11) Uani 1 1 d . . . . .
C00D C 0.3597(4) 0.5551(4) 0.8039(3) 0.0441(11) Uani 1 1 d . . . . .
C00E C 0.8217(4) 0.6086(4) 0.8360(4) 0.0482(12) Uani 1 1 d . . . . .
C00F C 0.5959(4) 0.0081(4) 0.8938(4) 0.0438(12) Uani 1 1 d . . . . .
C00G C 0.1705(4) 0.2780(4) 0.5622(3) 0.0473(12) Uani 1 1 d . . . . .
C00H C 0.7295(4) 0.5156(4) 0.7555(4) 0.0490(12) Uani 1 1 d . . . . .
H00H H 0.7534 0.4936 0.7098 0.059 Uiso 1 1 calc R . . . .
C00I C 0.2320(4) 0.2785(4) 0.4207(3) 0.0473(12) Uani 1 1 d . . . . .
C00J C 0.4708(4) 0.2179(4) 0.8486(3) 0.0467(12) Uani 1 1 d . . . . .
H00G H 0.3854 0.1737 0.8137 0.056 Uiso 1 1 calc R . . . .
H00I H 0.5035 0.2448 0.8033 0.056 Uiso 1 1 calc R . . . .
C00K C 0.5494(4) 0.0781(4) 0.8333(3) 0.0465(12) Uani 1 1 d . . . . .
C00L C 0.2315(4) 0.4809(4) 0.8864(4) 0.0535(13) Uani 1 1 d . . . . .
H00L H 0.2058 0.4311 0.9211 0.064 Uiso 1 1 calc R . . . .
C00M C 0.2185(4) 0.4448(4) 0.4921(3) 0.0491(12) Uani 1 1 d . . . . .
C00N C 0.5504(4) 0.3628(4) 0.6507(3) 0.0504(13) Uani 1 1 d . . . . .
H00J H 0.5731 0.3032 0.6637 0.061 Uiso 1 1 calc R . . . .
H00K H 0.5716 0.3868 0.5993 0.061 Uiso 1 1 calc R . . . .
C00O C 0.6546(4) 0.1537(4) 0.8129(4) 0.0498(13) Uani 1 1 d . . . . .
C00P C 0.4179(4) 0.3164(4) 0.6171(3) 0.0474(12) Uani 1 1 d . . . . .
H00M H 0.3796 0.2480 0.5657 0.057 Uiso 1 1 calc R . . . .
H00N H 0.3966 0.2972 0.6696 0.057 Uiso 1 1 calc R . . . .
C00Q C 0.7290(5) 0.2636(4) 0.8667(4) 0.0582(14) Uani 1 1 d . . . . .
H00Q H 0.7132 0.2941 0.9147 0.070 Uiso 1 1 calc R . . . .
C00R C 0.4352(5) 0.0060(4) 0.7427(4) 0.0522(13) Uani 1 1 d . . . . .
C00S C 0.1802(4) 0.5513(4) 0.8634(4) 0.0573(14) Uani 1 1 d . . . . .
H00S H 0.1212 0.5506 0.8830 0.069 Uiso 1 1 calc R . . . .
C00T C 0.6630(4) 0.0525(4) 0.9919(4) 0.0537(13) Uani 1 1 d . . . . .
H00T H 0.6710 0.1210 1.0218 0.064 Uiso 1 1 calc R . . . .
C00U C 0.3048(4) 0.6255(4) 0.7802(4) 0.0551(13) Uani 1 1 d . . . . .
H00U H 0.3271 0.6741 0.7437 0.066 Uiso 1 1 calc R . . . .
C00V C 0.7182(4) -0.0031(5) 1.0461(4) 0.0604(14) Uani 1 1 d . . . . .
H00V H 0.7647 0.0292 1.1116 0.072 Uiso 1 1 calc R . . . .
C00W C 0.3018(5) 0.5546(4) 0.5256(4) 0.0591(14) Uani 1 1 d . . . . .
H00W H 0.3805 0.5724 0.5639 0.071 Uiso 1 1 calc R . . . .
C00X C 0.7050(5) -0.1056(5) 1.0038(5) 0.0650(16) Uani 1 1 d . . . . .
H00X H 0.7422 -0.1428 1.0405 0.078 Uiso 1 1 calc R . . . .
C00Y C 0.1317(4) 0.3285(5) 0.6188(4) 0.0558(14) Uani 1 1 d . . . . .
H00Y H 0.1450 0.4027 0.6223 0.067 Uiso 1 1 calc R . . . .
C00Z C 0.5831(5) -0.0959(4) 0.8532(4) 0.0604(14) Uani 1 1 d . . . . .
H00Z H 0.5373 -0.1283 0.7876 0.072 Uiso 1 1 calc R . . . .
C010 C 0.1235(5) 0.1902(4) 0.3572(4) 0.0632(15) Uani 1 1 d . . . . .
H010 H 0.0581 0.1700 0.3727 0.076 Uiso 1 1 calc R . . . .
C011 C 0.1494(5) 0.1677(5) 0.5608(4) 0.0603(14) Uani 1 1 d . . . . .
H011 H 0.1745 0.1314 0.5239 0.072 Uiso 1 1 calc R . . . .
C012 C 0.3255(5) 0.3076(5) 0.3920(4) 0.0604(14) Uani 1 1 d . . . . .
H012 H 0.3981 0.3684 0.4315 0.073 Uiso 1 1 calc R . . . .
C013 C 0.3439(5) -0.0815(4) 0.7500(4) 0.0630(15) Uani 1 1 d . . . . .
H013 H 0.3568 -0.1019 0.8075 0.076 Uiso 1 1 calc R . . . .
C014 C 0.9066(5) 0.7455(5) 0.9873(4) 0.0645(15) Uani 1 1 d . . . . .
H014 H 0.8994 0.7790 1.0395 0.077 Uiso 1 1 calc R . . . .
C015 C 0.2175(5) 0.6235(5) 0.8105(4) 0.0626(15) Uani 1 1 d . . . . .
H015 H 0.1833 0.6720 0.7949 0.075 Uiso 1 1 calc R . . . .
C016 C 0.6363(5) -0.1531(5) 0.9069(5) 0.0685(17) Uani 1 1 d . . . . .
H016 H 0.6258 -0.2231 0.8778 0.082 Uiso 1 1 calc R . . . .
C017 C 0.1033(5) 0.4231(5) 0.4346(4) 0.0712(17) Uani 1 1 d . . . . .
H017 H 0.0451 0.3488 0.4094 0.085 Uiso 1 1 calc R . . . .
C018 C 0.0735(5) 0.2696(6) 0.6699(4) 0.0708(17) Uani 1 1 d . . . . .
H018 H 0.0474 0.3049 0.7065 0.085 Uiso 1 1 calc R . . . .
C019 C 1.0310(5) 0.7357(5) 0.9082(5) 0.0760(18) Uani 1 1 d . . . . .
H019 H 1.1060 0.7618 0.9074 0.091 Uiso 1 1 calc R . . . .
C01A C 1.0155(5) 0.7836(5) 0.9837(5) 0.0745(18) Uani 1 1 d . . . . .
H01A H 1.0807 0.8431 1.0332 0.089 Uiso 1 1 calc R . . . .
C01B C 0.3138(6) 0.2497(5) 0.3073(4) 0.0713(17) Uani 1 1 d . . . . .
H01B H 0.3784 0.2706 0.2907 0.086 Uiso 1 1 calc R . . . .
C01C C 0.9347(5) 0.6494(5) 0.8349(4) 0.0668(16) Uani 1 1 d . . . . .
H01C H 0.9443 0.6173 0.7835 0.080 Uiso 1 1 calc R . . . .
C01D C 0.4118(5) 0.0342(5) 0.6561(4) 0.0708(17) Uani 1 1 d . . . . .
H01D H 0.4712 0.0935 0.6490 0.085 Uiso 1 1 calc R . . . .
C01E C 0.2713(6) 0.6403(5) 0.5036(5) 0.0773(18) Uani 1 1 d . . . . .
H01E H 0.3297 0.7145 0.5271 0.093 Uiso 1 1 calc R . . . .
C01F C 0.8266(5) 0.3295(5) 0.8509(5) 0.0775(18) Uani 1 1 d . . . . .
H01F H 0.8753 0.4037 0.8876 0.093 Uiso 1 1 calc R . . . .
C01G C 0.1116(6) 0.1323(5) 0.2718(4) 0.0764(18) Uani 1 1 d . . . . .
H01G H 0.0383 0.0735 0.2306 0.092 Uiso 1 1 calc R . . . .
C01H C 0.1580(7) 0.6173(6) 0.4488(5) 0.0811(19) Uani 1 1 d . . . . .
H01H H 0.1382 0.6753 0.4350 0.097 Uiso 1 1 calc R . . . .
C01I C 0.2322(6) -0.1402(5) 0.6732(6) 0.091(2) Uani 1 1 d . . . . .
H01I H 0.1720 -0.1993 0.6798 0.110 Uiso 1 1 calc R . . . .
C01J C 0.0917(5) 0.1103(5) 0.6129(5) 0.0755(18) Uani 1 1 d . . . . .
H01J H 0.0788 0.0363 0.6106 0.091 Uiso 1 1 calc R . . . .
C01K C 0.3000(7) -0.0254(6) 0.5790(5) 0.092(2) Uani 1 1 d . . . . .
H01K H 0.2866 -0.0063 0.5209 0.110 Uiso 1 1 calc R . . . .
C01L C 0.2061(7) 0.1601(6) 0.2465(4) 0.0810(19) Uani 1 1 d . . . . .
H01L H 0.1978 0.1194 0.1895 0.097 Uiso 1 1 calc R . . . .
C01M C 0.0534(5) 0.1608(6) 0.6677(5) 0.0800(19) Uani 1 1 d . . . . .
H01M H 0.0147 0.1222 0.7027 0.096 Uiso 1 1 calc R . . . .
C01N C 0.0718(6) 0.5074(6) 0.4134(5) 0.085(2) Uani 1 1 d . . . . .
H01N H -0.0068 0.4904 0.3756 0.102 Uiso 1 1 calc R . . . .
C01O C 0.8511(7) 0.2853(7) 0.7812(6) 0.098(2) Uani 1 1 d . . . . .
H01O H 0.9157 0.3298 0.7693 0.118 Uiso 1 1 calc R . . . .
C01P C 0.2112(7) -0.1109(6) 0.5882(6) 0.098(3) Uani 1 1 d . . . . .
H01P H 0.1367 -0.1493 0.5372 0.118 Uiso 1 1 calc R . . . .
C01Q C 0.7815(7) 0.1765(7) 0.7291(6) 0.105(3) Uani 1 1 d . . . . .
H01Q H 0.7997 0.1466 0.6825 0.126 Uiso 1 1 calc R . . . .
C01R C 0.6836(6) 0.1088(6) 0.7444(4) 0.0804(19) Uani 1 1 d . . . . .
H01R H 0.6376 0.0340 0.7090 0.096 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
Zn01 O002 1.911(3) . ?
Zn01 O003 1.926(3) . ?
Zn01 N004 1.993(4) . ?
Zn01 N005 1.989(4) . ?
O002 C009 1.309(5) . ?
O003 C00D 1.324(5) . ?
N004 C008 1.292(5) . ?
N004 C00A 1.457(5) . ?
N005 C00H 1.284(5) . ?
N005 C00N 1.472(6) . ?
N006 H00A 0.8900 . ?
N006 H00B 0.8900 . ?
N006 C00J 1.449(5) . ?
N006 C00K 1.473(5) . ?
N007 H00C 0.8900 . ?
N007 H00D 0.8900 . ?
N007 C00C 1.482(5) . ?
N007 C00P 1.454(5) . ?
C008 H008 0.9300 . ?
C008 C00B 1.435(6) . ?
C009 C00E 1.411(7) . ?
C009 C014 1.417(7) . ?
C00A H00E 0.9700 . ?
C00A H00F 0.9700 . ?
C00A C00J 1.519(6) . ?
C00B C00D 1.411(6) . ?
C00B C00L 1.416(6) . ?
C00C C00G 1.541(6) . ?
C00C C00I 1.530(6) . ?
C00C C00M 1.527(6) . ?
C00D C00U 1.402(6) . ?
C00E C00H 1.439(7) . ?
C00E C01C 1.401(6) . ?
C00F C00K 1.531(6) . ?
C00F C00T 1.384(6) . ?
C00F C00Z 1.385(6) . ?
C00G C00Y 1.389(6) . ?
C00G C011 1.385(7) . ?
C00H H00H 0.9300 . ?
C00I C010 1.392(7) . ?
C00I C012 1.393(7) . ?
C00J H00G 0.9700 . ?
C00J H00I 0.9700 . ?
C00K C00O 1.539(7) . ?
C00K C00R 1.532(7) . ?
C00L H00L 0.9300 . ?
C00L C00S 1.368(6) . ?
C00M C00W 1.364(7) . ?
C00M C017 1.382(7) . ?
C00N H00J 0.9700 . ?
C00N H00K 0.9700 . ?
C00N C00P 1.500(6) . ?
C00O C00Q 1.379(7) . ?
C00O C01R 1.394(7) . ?
C00P H00M 0.9700 . ?
C00P H00N 0.9700 . ?
C00Q H00Q 0.9300 . ?
C00Q C01F 1.383(7) . ?
C00R C013 1.376(7) . ?
C00R C01D 1.385(7) . ?
C00S H00S 0.9300 . ?
C00S C015 1.379(7) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.383(6) . ?
C00U H00U 0.9300 . ?
C00U C015 1.386(7) . ?
C00V H00V 0.9300 . ?
C00V C00X 1.370(7) . ?
C00W H00W 0.9300 . ?
C00W C01E 1.389(7) . ?
C00X H00X 0.9300 . ?
C00X C016 1.376(8) . ?
C00Y H00Y 0.9300 . ?
C00Y C018 1.382(7) . ?
C00Z H00Z 0.9300 . ?
C00Z C016 1.381(7) . ?
C010 H010 0.9300 . ?
C010 C01G 1.379(7) . ?
C011 H011 0.9300 . ?
C011 C01J 1.384(7) . ?
C012 H012 0.9300 . ?
C012 C01B 1.372(7) . ?
C013 H013 0.9300 . ?
C013 C01I 1.396(7) . ?
C014 H014 0.9300 . ?
C014 C01A 1.367(7) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C01N 1.375(8) . ?
C018 H018 0.9300 . ?
C018 C01M 1.366(8) . ?
C019 H019 0.9300 . ?
C019 C01A 1.382(8) . ?
C019 C01C 1.367(7) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01B C01L 1.384(8) . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9300 . ?
C01D C01K 1.399(8) . ?
C01E H01E 0.9300 . ?
C01E C01H 1.346(8) . ?
C01F H01F 0.9300 . ?
C01F C01O 1.363(9) . ?
C01G H01G 0.9300 . ?
C01G C01L 1.372(8) . ?
C01H H01H 0.9300 . ?
C01H C01N 1.377(8) . ?
C01I H01I 0.9300 . ?
C01I C01P 1.369(10) . ?
C01J H01J 0.9300 . ?
C01J C01M 1.364(8) . ?
C01K H01K 0.9300 . ?
C01K C01P 1.357(10) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01O H01O 0.9300 . ?
C01O C01Q 1.357(9) . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01Q C01R 1.388(8) . ?
C01R H01R 0.9300 . ?

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
O002 Zn01 O003 110.90(14) . . ?
O002 Zn01 N004 113.45(15) . . ?
O002 Zn01 N005 97.92(15) . . ?
O003 Zn01 N004 96.43(14) . . ?
O003 Zn01 N005 115.07(14) . . ?
N005 Zn01 N004 123.61(15) . . ?
C009 O002 Zn01 124.7(3) . . ?
C00D O003 Zn01 122.8(3) . . ?
C008 N004 Zn01 119.6(3) . . ?
C008 N004 C00A 117.8(4) . . ?
C00A N004 Zn01 122.3(3) . . ?
C00H N005 Zn01 118.5(3) . . ?
C00H N005 C00N 115.6(4) . . ?
C00N N005 Zn01 125.9(3) . . ?
H00A N006 H00B 107.3 . . ?
C00J N006 H00A 108.0 . . ?
C00J N006 H00B 108.0 . . ?
C00J N006 C00K 117.0(4) . . ?
C00K N006 H00A 108.0 . . ?
C00K N006 H00B 108.0 . . ?
H00C N007 H00D 107.3 . . ?
C00C N007 H00C 108.1 . . ?
C00C N007 H00D 108.1 . . ?
C00P N007 H00C 108.1 . . ?
C00P N007 H00D 108.1 . . ?
C00P N007 C00C 116.7(4) . . ?
N004 C008 H008 115.9 . . ?
N004 C008 C00B 128.2(4) . . ?
C00B C008 H008 115.9 . . ?
O002 C009 C00E 124.4(5) . . ?
O002 C009 C014 118.9(5) . . ?
C00E C009 C014 116.6(5) . . ?
N004 C00A H00E 109.3 . . ?
N004 C00A H00F 109.3 . . ?
N004 C00A C00J 111.5(4) . . ?
H00E C00A H00F 108.0 . . ?
C00J C00A H00E 109.3 . . ?
C00J C00A H00F 109.3 . . ?
C00D C00B C008 125.0(4) . . ?
C00D C00B C00L 119.2(4) . . ?
C00L C00B C008 115.8(4) . . ?
N007 C00C C00G 108.1(4) . . ?
N007 C00C C00I 108.3(4) . . ?
N007 C00C C00M 107.8(4) . . ?
C00I C00C C00G 113.7(4) . . ?
C00M C00C C00G 110.9(4) . . ?
C00M C00C C00I 107.8(4) . . ?
O003 C00D C00B 124.1(4) . . ?
O003 C00D C00U 117.9(4) . . ?
C00U C00D C00B 118.0(4) . . ?
C009 C00E C00H 124.5(4) . . ?
C01C C00E C009 120.7(5) . . ?
C01C C00E C00H 114.8(5) . . ?
C00T C00F C00K 120.2(4) . . ?
C00T C00F C00Z 117.2(5) . . ?
C00Z C00F C00K 122.4(5) . . ?
C00Y C00G C00C 120.7(5) . . ?
C011 C00G C00C 121.9(4) . . ?
C011 C00G C00Y 116.9(5) . . ?
N005 C00H C00E 129.8(5) . . ?
N005 C00H H00H 115.1 . . ?
C00E C00H H00H 115.1 . . ?
C010 C00I C00C 122.3(5) . . ?
C010 C00I C012 116.8(5) . . ?
C012 C00I C00C 120.7(5) . . ?
N006 C00J C00A 109.5(4) . . ?
N006 C00J H00G 109.8 . . ?
N006 C00J H00I 109.8 . . ?
C00A C00J H00G 109.8 . . ?
C00A C00J H00I 109.8 . . ?
H00G C00J H00I 108.2 . . ?
N006 C00K C00F 107.5(4) . . ?
N006 C00K C00O 109.2(4) . . ?
N006 C00K C00R 108.1(4) . . ?
C00F C00K C00O 104.8(4) . . ?
C00F C00K C00R 113.1(4) . . ?
C00R C00K C00O 113.9(4) . . ?
C00B C00L H00L 119.1 . . ?
C00S C00L C00B 121.8(5) . . ?
C00S C00L H00L 119.1 . . ?
C00W C00M C00C 123.4(4) . . ?
C00W C00M C017 117.0(5) . . ?
C017 C00M C00C 119.7(5) . . ?
N005 C00N H00J 108.7 . . ?
N005 C00N H00K 108.7 . . ?
N005 C00N C00P 114.3(4) . . ?
H00J C00N H00K 107.6 . . ?
C00P C00N H00J 108.7 . . ?
C00P C00N H00K 108.7 . . ?
C00Q C00O C00K 121.8(5) . . ?
C00Q C00O C01R 117.8(5) . . ?
C01R C00O C00K 120.0(5) . . ?
N007 C00P C00N 112.4(4) . . ?
N007 C00P H00M 109.1 . . ?
N007 C00P H00N 109.1 . . ?
C00N C00P H00M 109.1 . . ?
C00N C00P H00N 109.1 . . ?
H00M C00P H00N 107.9 . . ?
C00O C00Q H00Q 119.2 . . ?
C00O C00Q C01F 121.6(6) . . ?
C01F C00Q H00Q 119.2 . . ?
C013 C00R C00K 119.1(5) . . ?
C013 C00R C01D 117.3(5) . . ?
C01D C00R C00K 123.0(5) . . ?
C00L C00S H00S 120.7 . . ?
C00L C00S C015 118.7(5) . . ?
C015 C00S H00S 120.7 . . ?
C00F C00T H00T 119.4 . . ?
C00V C00T C00F 121.2(5) . . ?
C00V C00T H00T 119.4 . . ?
C00D C00U H00U 119.6 . . ?
C015 C00U C00D 120.8(5) . . ?
C015 C00U H00U 119.6 . . ?
C00T C00V H00V 119.8 . . ?
C00X C00V C00T 120.4(5) . . ?
C00X C00V H00V 119.8 . . ?
C00M C00W H00W 119.4 . . ?
C00M C00W C01E 121.2(5) . . ?
C01E C00W H00W 119.4 . . ?
C00V C00X H00X 120.2 . . ?
C00V C00X C016 119.7(5) . . ?
C016 C00X H00X 120.2 . . ?
C00G C00Y H00Y 119.6 . . ?
C018 C00Y C00G 120.8(5) . . ?
C018 C00Y H00Y 119.6 . . ?
C00F C00Z H00Z 119.0 . . ?
C016 C00Z C00F 122.1(5) . . ?
C016 C00Z H00Z 119.0 . . ?
C00I C010 H010 119.5 . . ?
C01G C010 C00I 121.0(6) . . ?
C01G C010 H010 119.5 . . ?
C00G C011 H011 119.3 . . ?
C01J C011 C00G 121.5(5) . . ?
C01J C011 H011 119.3 . . ?
C00I C012 H012 118.9 . . ?
C01B C012 C00I 122.2(5) . . ?
C01B C012 H012 118.9 . . ?
C00R C013 H013 119.2 . . ?
C00R C013 C01I 121.6(6) . . ?
C01I C013 H013 119.2 . . ?
C009 C014 H014 119.4 . . ?
C01A C014 C009 121.1(6) . . ?
C01A C014 H014 119.4 . . ?
C00S C015 C00U 121.5(5) . . ?
C00S C015 H015 119.2 . . ?
C00U C015 H015 119.2 . . ?
C00X C016 C00Z 119.5(5) . . ?
C00X C016 H016 120.3 . . ?
C00Z C016 H016 120.3 . . ?
C00M C017 H017 118.9 . . ?
C01N C017 C00M 122.3(6) . . ?
C01N C017 H017 118.9 . . ?
C00Y C018 H018 119.3 . . ?
C01M C018 C00Y 121.5(6) . . ?
C01M C018 H018 119.3 . . ?
C01A C019 H019 120.5 . . ?
C01C C019 H019 120.5 . . ?
C01C C019 C01A 119.1(5) . . ?
C014 C01A C019 121.6(6) . . ?
C014 C01A H01A 119.2 . . ?
C019 C01A H01A 119.2 . . ?
C012 C01B H01B 120.0 . . ?
C012 C01B C01L 120.0(6) . . ?
C01L C01B H01B 120.0 . . ?
C00E C01C H01C 119.5 . . ?
C019 C01C C00E 120.9(6) . . ?
C019 C01C H01C 119.5 . . ?
C00R C01D H01D 119.5 . . ?
C00R C01D C01K 121.0(6) . . ?
C01K C01D H01D 119.5 . . ?
C00W C01E H01E 119.6 . . ?
C01H C01E C00W 120.8(6) . . ?
C01H C01E H01E 119.6 . . ?
C00Q C01F H01F 120.2 . . ?
C01O C01F C00Q 119.6(6) . . ?
C01O C01F H01F 120.2 . . ?
C010 C01G H01G 119.4 . . ?
C01L C01G C010 121.1(6) . . ?
C01L C01G H01G 119.4 . . ?
C01E C01H H01H 120.2 . . ?
C01E C01H C01N 119.6(6) . . ?
C01N C01H H01H 120.2 . . ?
C013 C01I H01I 120.0 . . ?
C01P C01I C013 120.0(7) . . ?
C01P C01I H01I 120.0 . . ?
C011 C01J H01J 119.5 . . ?
C01M C01J C011 120.9(6) . . ?
C01M C01J H01J 119.5 . . ?
C01D C01K H01K 119.7 . . ?
C01P C01K C01D 120.5(7) . . ?
C01P C01K H01K 119.7 . . ?
C01B C01L H01L 120.6 . . ?
C01G C01L C01B 118.8(6) . . ?
C01G C01L H01L 120.6 . . ?
C018 C01M H01M 120.8 . . ?
C01J C01M C018 118.4(6) . . ?
C01J C01M H01M 120.8 . . ?
C017 C01N C01H 119.2(6) . . ?
C017 C01N H01N 120.4 . . ?
C01H C01N H01N 120.4 . . ?
C01F C01O H01O 120.0 . . ?
C01Q C01O C01F 120.1(7) . . ?
C01Q C01O H01O 120.0 . . ?
C01I C01P H01P 120.2 . . ?
C01K C01P C01I 119.5(7) . . ?
C01K C01P H01P 120.2 . . ?
C01O C01Q H01Q 119.5 . . ?
C01O C01Q C01R 121.1(7) . . ?
C01R C01Q H01Q 119.5 . . ?
C00O C01R H01R 120.1 . . ?
C01Q C01R C00O 119.7(6) . . ?
C01Q C01R H01R 120.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
