# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_shelx_comp1
_database_code_depnum_ccdc_archive 'CCDC 1550886'
_audit_update_record             
;
2017-05-18 deposited with the CCDC.	2019-06-17 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         ?
_chemical_formula_sum            'C26 H54 N2 O2 Zn2'
_chemical_formula_weight         557.45

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'

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

_cell_length_a                   12.3523(3)
_cell_length_b                   12.3523(3)
_cell_length_c                   19.4557(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2968.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1270
_cell_measurement_theta_min      3.8340
_cell_measurement_theta_max      26.6700

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.638
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            6809
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.134
_diffrn_reflns_theta_max         29.126
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3420
_reflns_number_gt                2124
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin. 

 All atomic displacement parameters belonging to disordered residues
 were restrained to the same value with similarity restraint SIMU 
 and enhanced rigid bond restraints: RIGU, DELU, DANG and DFIX.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1021P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3420
_refine_ls_number_parameters     259
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.2114
_refine_ls_wR_factor_gt          0.1568
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.005

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 0.2850(4) 0.5014(10) -0.0049(3) 0.0326(11) Uani 1 1 d D U . . .
O1 O 0.0067(3) 0.5062(3) 0.06183(15) 0.0273(7) Uani 1 1 d . U . . .
Zn1 Zn 0.12391(4) 0.49957(13) -0.00432(3) 0.0233(2) Uani 1 1 d . . . . .
C2 C 0.3376(12) 0.5662(18) -0.0595(8) 0.071(7) Uani 0.539(17) 1 d D U P A 1
H2A H 0.310272 0.640596 -0.057963 0.106 Uiso 0.539(17) 1 calc R U P A 1
H2B H 0.416143 0.566461 -0.052267 0.106 Uiso 0.539(17) 1 calc R U P A 1
H2C H 0.321304 0.534283 -0.104449 0.106 Uiso 0.539(17) 1 calc R U P A 1
C3 C 0.3268(13) 0.5468(18) 0.0652(6) 0.069(6) Uani 0.539(17) 1 d D U P A 1
H3A H 0.293895 0.506066 0.102977 0.104 Uiso 0.539(17) 1 calc R U P A 1
H3B H 0.405767 0.539418 0.067302 0.104 Uiso 0.539(17) 1 calc R U P A 1
H3C H 0.307153 0.623395 0.069123 0.104 Uiso 0.539(17) 1 calc R U P A 1
C4 C 0.3267(15) 0.3830(12) -0.0060(12) 0.090(9) Uani 0.539(17) 1 d D U P A 1
H4A H 0.290984 0.341542 0.030501 0.135 Uiso 0.539(17) 1 calc R U P A 1
H4B H 0.310305 0.350245 -0.050647 0.135 Uiso 0.539(17) 1 calc R U P A 1
H4C H 0.405144 0.382423 0.001536 0.135 Uiso 0.539(17) 1 calc R U P A 1
C5 C 0.0131(12) 0.6095(6) 0.1656(4) 0.033(2) Uani 0.784(4) 1 d D U P B 1
C6 C 0.0593(10) 0.6052(8) 0.2394(4) 0.048(3) Uani 0.784(4) 1 d D U P B 1
H6A H 0.139324 0.608180 0.237332 0.057 Uiso 0.784(4) 1 calc R U P B 1
H6B H 0.033942 0.669346 0.265347 0.057 Uiso 0.784(4) 1 calc R U P B 1
C7 C 0.0249(6) 0.5026(8) 0.2776(4) 0.036(2) Uani 0.784(4) 1 d D U P B 1
H7A H 0.059347 0.501223 0.323518 0.043 Uiso 0.784(4) 1 calc R U P B 1
H7B H -0.054566 0.503100 0.284139 0.043 Uiso 0.784(4) 1 calc R U P B 1
C8 C 0.0573(8) 0.4024(7) 0.2379(4) 0.0333(19) Uani 0.784(4) 1 d D U P B 1
H8A H 0.137298 0.398044 0.236322 0.040 Uiso 0.784(4) 1 calc R U P B 1
H8B H 0.030559 0.337675 0.262653 0.040 Uiso 0.784(4) 1 calc R U P B 1
C9 C 0.0141(8) 0.4003(6) 0.1654(4) 0.022(2) Uani 0.784(4) 1 d D U P B 1
C10 C 0.0747(9) 0.6990(7) 0.1266(5) 0.048(3) Uani 0.784(4) 1 d D U P B 1
H10A H 0.056209 0.769695 0.146221 0.072 Uiso 0.784(4) 1 calc R U P B 1
H10B H 0.152760 0.686737 0.130917 0.072 Uiso 0.784(4) 1 calc R U P B 1
H10C H 0.054187 0.697410 0.077971 0.072 Uiso 0.784(4) 1 calc R U P B 1
C11 C -0.1056(8) 0.6371(9) 0.1668(4) 0.047(3) Uani 0.784(4) 1 d D U P B 1
H11A H -0.115817 0.707363 0.189357 0.070 Uiso 0.784(4) 1 calc R U P B 1
H11B H -0.133141 0.640849 0.119631 0.070 Uiso 0.784(4) 1 calc R U P B 1
H11C H -0.145169 0.581257 0.192269 0.070 Uiso 0.784(4) 1 calc R U P B 1
C12 C 0.0707(8) 0.3114(7) 0.1256(4) 0.039(2) Uani 0.784(4) 1 d D U P B 1
H12A H 0.052090 0.240986 0.145515 0.059 Uiso 0.784(4) 1 calc R U P B 1
H12B H 0.047544 0.313623 0.077465 0.059 Uiso 0.784(4) 1 calc R U P B 1
H12C H 0.149246 0.322203 0.128131 0.059 Uiso 0.784(4) 1 calc R U P B 1
C13 C -0.1093(7) 0.3728(9) 0.1672(5) 0.042(2) Uani 0.784(4) 1 d D U P B 1
H13A H -0.119840 0.302191 0.189100 0.063 Uiso 0.784(4) 1 calc R U P B 1
H13B H -0.147855 0.428505 0.193361 0.063 Uiso 0.784(4) 1 calc R U P B 1
H13C H -0.137526 0.370483 0.120109 0.063 Uiso 0.784(4) 1 calc R U P B 1
N1 N 0.0447(4) 0.5058(6) 0.1334(2) 0.0239(10) Uani 0.784(4) 1 d D U P B 1
C2A C 0.3261(13) 0.6188(11) -0.0201(10) 0.043(5) Uani 0.461(17) 1 d D U P A 2
H2A1 H 0.298758 0.642506 -0.064948 0.065 Uiso 0.461(17) 1 calc R U P A 2
H2A2 H 0.299963 0.668107 0.015682 0.065 Uiso 0.461(17) 1 calc R U P A 2
H2A3 H 0.405475 0.619395 -0.020676 0.065 Uiso 0.461(17) 1 calc R U P A 2
C3A C 0.3266(13) 0.4655(15) 0.0632(7) 0.039(4) Uani 0.461(17) 1 d D U P A 2
H3A1 H 0.297560 0.512719 0.099255 0.059 Uiso 0.461(17) 1 calc R U P A 2
H3A2 H 0.303827 0.390756 0.071792 0.059 Uiso 0.461(17) 1 calc R U P A 2
H3A3 H 0.405845 0.469509 0.063382 0.059 Uiso 0.461(17) 1 calc R U P A 2
C4A C 0.3274(12) 0.4310(16) -0.0633(8) 0.053(6) Uani 0.461(17) 1 d D U P A 2
H4A1 H 0.298265 0.457146 -0.107080 0.079 Uiso 0.461(17) 1 calc R U P A 2
H4A2 H 0.406675 0.434590 -0.064378 0.079 Uiso 0.461(17) 1 calc R U P A 2
H4A3 H 0.304657 0.355837 -0.055969 0.079 Uiso 0.461(17) 1 calc R U P A 2
C5A C -0.002(3) 0.6108(19) 0.1668(12) 0.040(5) Uani 0.216(4) 1 d D U P B 2
C6A C -0.051(3) 0.608(2) 0.2398(12) 0.044(5) Uani 0.216(4) 1 d D U P B 2
H6A1 H -0.025528 0.671765 0.266145 0.053 Uiso 0.216(4) 1 calc R U P B 2
H6A2 H -0.130790 0.611739 0.236725 0.053 Uiso 0.216(4) 1 calc R U P B 2
C7A C -0.018(3) 0.504(3) 0.2777(12) 0.048(6) Uani 0.216(4) 1 d D U P B 2
H7A1 H 0.061682 0.503570 0.284175 0.057 Uiso 0.216(4) 1 calc R U P B 2
H7A2 H -0.052058 0.503006 0.323656 0.057 Uiso 0.216(4) 1 calc R U P B 2
C8A C -0.051(3) 0.404(2) 0.2383(12) 0.040(5) Uani 0.216(4) 1 d D U P B 2
H8A1 H -0.023143 0.338951 0.262578 0.048 Uiso 0.216(4) 1 calc R U P B 2
H8A2 H -0.131214 0.398764 0.238006 0.048 Uiso 0.216(4) 1 calc R U P B 2
C9A C -0.011(2) 0.4017(18) 0.1649(11) 0.030(4) Uani 0.216(4) 1 d D U P B 2
C10A C -0.057(3) 0.703(2) 0.1277(15) 0.041(6) Uani 0.216(4) 1 d D U P B 2
H10D H -0.035715 0.772836 0.147909 0.062 Uiso 0.216(4) 1 calc R U P B 2
H10E H -0.034926 0.701335 0.079317 0.062 Uiso 0.216(4) 1 calc R U P B 2
H10F H -0.135822 0.695153 0.130766 0.062 Uiso 0.216(4) 1 calc R U P B 2
C11A C 0.118(2) 0.634(3) 0.1698(16) 0.044(5) Uani 0.216(4) 1 d D U P B 2
H11D H 0.130419 0.703339 0.192775 0.067 Uiso 0.216(4) 1 calc R U P B 2
H11E H 0.154598 0.576135 0.195600 0.067 Uiso 0.216(4) 1 calc R U P B 2
H11F H 0.147477 0.636763 0.123047 0.067 Uiso 0.216(4) 1 calc R U P B 2
C12A C -0.075(2) 0.314(2) 0.1280(15) 0.038(6) Uani 0.216(4) 1 d D U P B 2
H12D H -0.058145 0.243632 0.148116 0.057 Uiso 0.216(4) 1 calc R U P B 2
H12E H -0.152696 0.328982 0.133081 0.057 Uiso 0.216(4) 1 calc R U P B 2
H12F H -0.055992 0.314210 0.079151 0.057 Uiso 0.216(4) 1 calc R U P B 2
C13A C 0.1113(18) 0.370(3) 0.1617(13) 0.030(5) Uani 0.216(4) 1 d D U P B 2
H13D H 0.121639 0.299154 0.183019 0.045 Uiso 0.216(4) 1 calc R U P B 2
H13E H 0.134821 0.367563 0.113668 0.045 Uiso 0.216(4) 1 calc R U P B 2
H13F H 0.154118 0.424452 0.186547 0.045 Uiso 0.216(4) 1 calc R U P B 2
N1A N -0.0372(15) 0.5090(17) 0.1339(8) 0.0239(10) Uani 0.216(4) 1 d D 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 C2 1.481(11) . ?
C1 C3A 1.488(11) . ?
C1 C4A 1.525(12) . ?
C1 C4 1.551(13) . ?
C1 C3 1.561(11) . ?
C1 C2A 1.565(13) . ?
C1 Zn1 1.990(4) . ?
O1 N1 1.470(5) . ?
O1 N1A 1.505(17) . ?
O1 Zn1 1.939(3) . ?
O1 Zn1 1.964(3) 5_565 ?
Zn1 Zn1 3.0658(9) 5_565 ?
C5 N1 1.477(9) . ?
C5 C11 1.506(19) . ?
C5 C10 1.542(12) . ?
C5 C6 1.547(11) . ?
C6 C7 1.529(10) . ?
C7 C8 1.513(9) . ?
C8 C9 1.508(9) . ?
C9 N1 1.493(8) . ?
C9 C12 1.514(10) . ?
C9 C13 1.562(12) . ?
C5A N1A 1.477(17) . ?
C5A C11A 1.51(3) . ?
C5A C10A 1.53(2) . ?
C5A C6A 1.545(19) . ?
C6A C7A 1.536(18) . ?
C7A C8A 1.516(18) . ?
C8A C9A 1.513(18) . ?
C9A N1A 1.491(16) . ?
C9A C12A 1.520(18) . ?
C9A C13A 1.56(2) . ?

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
C3A C1 C4A 112.0(10) . . ?
C2 C1 C4 110.7(10) . . ?
C2 C1 C3 106.7(10) . . ?
C4 C1 C3 103.9(9) . . ?
C3A C1 C2A 109.4(10) . . ?
C4A C1 C2A 106.0(10) . . ?
C2 C1 Zn1 116.7(7) . . ?
C3A C1 Zn1 109.7(7) . . ?
C4A C1 Zn1 109.9(7) . . ?
C4 C1 Zn1 108.7(9) . . ?
C3 C1 Zn1 109.3(7) . . ?
C2A C1 Zn1 109.7(8) . . ?
N1 O1 Zn1 113.0(3) . . ?
N1A O1 Zn1 152.7(7) . . ?
N1 O1 Zn1 143.3(3) . 5_565 ?
N1A O1 Zn1 103.7(7) . 5_565 ?
Zn1 O1 Zn1 103.52(13) . 5_565 ?
O1 Zn1 O1 76.49(13) . 5_565 ?
O1 Zn1 C1 138.56(18) . . ?
O1 Zn1 C1 144.94(17) 5_565 . ?
O1 Zn1 Zn1 38.53(9) . 5_565 ?
O1 Zn1 Zn1 37.95(9) 5_565 5_565 ?
C1 Zn1 Zn1 177.02(18) . 5_565 ?
N1 C5 C11 117.5(9) . . ?
N1 C5 C10 106.4(9) . . ?
C11 C5 C10 109.0(8) . . ?
N1 C5 C6 105.4(8) . . ?
C11 C5 C6 110.6(9) . . ?
C10 C5 C6 107.4(9) . . ?
C7 C6 C5 112.1(7) . . ?
C8 C7 C6 110.9(6) . . ?
C9 C8 C7 113.4(6) . . ?
N1 C9 C8 106.6(6) . . ?
N1 C9 C12 107.7(7) . . ?
C8 C9 C12 109.1(7) . . ?
N1 C9 C13 116.5(7) . . ?
C8 C9 C13 109.2(7) . . ?
C12 C9 C13 107.7(7) . . ?
O1 N1 C5 108.3(6) . . ?
O1 N1 C9 108.4(5) . . ?
C5 N1 C9 120.9(5) . . ?
N1A C5A C11A 118(2) . . ?
N1A C5A C10A 106.7(19) . . ?
C11A C5A C10A 108.4(19) . . ?
N1A C5A C6A 105.3(17) . . ?
C11A C5A C6A 111(2) . . ?
C10A C5A C6A 107(2) . . ?
C7A C6A C5A 110.8(18) . . ?
C8A C7A C6A 111.7(17) . . ?
C9A C8A C7A 113.5(18) . . ?
N1A C9A C8A 107.2(16) . . ?
N1A C9A C12A 109.0(18) . . ?
C8A C9A C12A 106.5(18) . . ?
N1A C9A C13A 114.7(18) . . ?
C8A C9A C13A 111.1(18) . . ?
C12A C9A C13A 108.1(18) . . ?
C5A N1A C9A 121.1(14) . . ?
C5A N1A O1 108.5(15) . . ?
C9A N1A O1 106.1(14) . . ?

_refine_diff_density_max         1.012
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.294

####################################################################### 
# 
# 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_shelx_comp3
_database_code_depnum_ccdc_archive 'CCDC 1550888'
_audit_update_record             
;
2017-05-18 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H46 N2 O2 Zn2'
_chemical_formula_weight         597.43

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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 '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                   9.4169(3)
_cell_length_b                   30.0759(6)
_cell_length_c                   10.6586(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.582(3)
_cell_angle_gamma                90
_cell_volume                     2893.20(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6221
_cell_measurement_theta_min      2.8814
_cell_measurement_theta_max      29.0945

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.686
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            11913
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.887
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5674
_reflns_number_gt                4694
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0491P)²+4.5107P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5674
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1282
_refine_ls_wR_factor_gt          0.1196
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_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 0.5786(5) 0.18560(12) 0.1635(4) 0.0159(8) Uani 1 1 d . . . . .
C2 C 0.5014(4) 0.22179(12) 0.1925(4) 0.0160(8) Uani 1 1 d . . . . .
H2 H 0.524840 0.232228 0.280193 0.019 Uiso 1 1 calc R U . . .
C3 C 0.3909(5) 0.24300(13) 0.0967(4) 0.0197(9) Uani 1 1 d . . . . .
H3 H 0.341109 0.267963 0.118807 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3535(5) 0.22786(13) -0.0306(4) 0.0215(9) Uani 1 1 d . . . . .
H4 H 0.277792 0.242354 -0.096127 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4259(5) 0.19171(13) -0.0627(4) 0.0214(9) Uani 1 1 d . . . . .
H5 H 0.398742 0.180838 -0.150027 0.026 Uiso 1 1 calc R U . . .
C6 C 0.5376(5) 0.17140(12) 0.0321(4) 0.0169(8) Uani 1 1 d . . . . .
H6 H 0.588689 0.147057 0.008171 0.020 Uiso 1 1 calc R U . . .
C7 C 1.1972(5) 0.07813(12) 0.5966(4) 0.0168(8) Uani 1 1 d . . . . .
C8 C 1.3063(5) 0.04794(13) 0.5858(4) 0.0206(9) Uani 1 1 d . . . . .
H8 H 1.304051 0.037276 0.501373 0.025 Uiso 1 1 calc R U . . .
C9 C 1.4167(5) 0.03305(15) 0.6924(5) 0.0282(10) Uani 1 1 d . . . . .
H9 H 1.487605 0.012200 0.680592 0.034 Uiso 1 1 calc R U . . .
C10 C 1.4247(5) 0.04836(15) 0.8168(4) 0.0274(10) Uani 1 1 d . . . . .
H10 H 1.501961 0.038690 0.890315 0.033 Uiso 1 1 calc R U . . .
C11 C 1.3186(5) 0.07797(14) 0.8323(4) 0.0256(10) Uani 1 1 d . . . . .
H11 H 1.322579 0.088705 0.917103 0.031 Uiso 1 1 calc R U . . .
C12 C 1.2053(5) 0.09213(13) 0.7235(4) 0.0212(9) Uani 1 1 d . . . . .
H12 H 1.131734 0.111815 0.736273 0.025 Uiso 1 1 calc R U . . .
C13 C 0.7400(5) 0.12498(12) 0.6030(4) 0.0146(8) Uani 1 1 d . . . . .
C14 C 0.7518(5) 0.13164(13) 0.7480(4) 0.0190(9) Uani 1 1 d . . . . .
H14A H 0.662449 0.118998 0.765885 0.023 Uiso 1 1 calc R U . . .
H14B H 0.838801 0.115001 0.801354 0.023 Uiso 1 1 calc R U . . .
C15 C 0.7667(5) 0.18015(13) 0.7900(4) 0.0204(9) Uani 1 1 d . . . . .
H15A H 0.675692 0.196581 0.743861 0.024 Uiso 1 1 calc R U . . .
H15B H 0.779496 0.182264 0.885329 0.024 Uiso 1 1 calc R U . . .
C16 C 0.8994(5) 0.20055(12) 0.7580(4) 0.0173(8) Uani 1 1 d . . . . .
H16A H 0.990573 0.185995 0.812339 0.021 Uiso 1 1 calc R U . . .
H16B H 0.905155 0.232446 0.781895 0.021 Uiso 1 1 calc R U . . .
C17 C 0.8949(4) 0.19634(12) 0.6134(4) 0.0139(8) Uani 1 1 d . . . . .
C18 C 0.5860(5) 0.13985(14) 0.5178(4) 0.0200(9) Uani 1 1 d . . . . .
H18A H 0.564906 0.169835 0.543663 0.030 Uiso 1 1 calc R U . . .
H18B H 0.510593 0.119183 0.529928 0.030 Uiso 1 1 calc R U . . .
H18C H 0.584708 0.139987 0.425495 0.030 Uiso 1 1 calc R U . . .
C19 C 0.7574(5) 0.07554(12) 0.5791(4) 0.0219(9) Uani 1 1 d . . . . .
H19A H 0.731207 0.069884 0.484674 0.033 Uiso 1 1 calc R U . . .
H19B H 0.691841 0.058355 0.617486 0.033 Uiso 1 1 calc R U . . .
H19C H 0.860412 0.066613 0.619667 0.033 Uiso 1 1 calc R U . . .
C20 C 1.0465(5) 0.20867(13) 0.5991(4) 0.0185(9) Uani 1 1 d . . . . .
H20A H 1.119734 0.186563 0.644400 0.028 Uiso 1 1 calc R U . . .
H20B H 1.075403 0.238059 0.637671 0.028 Uiso 1 1 calc R U . . .
H20C H 1.041905 0.209307 0.506111 0.028 Uiso 1 1 calc R U . . .
C21 C 0.7807(5) 0.22884(12) 0.5289(4) 0.0177(9) Uani 1 1 d . . . . .
H21A H 0.769836 0.223134 0.436123 0.026 Uiso 1 1 calc R U . . .
H21B H 0.814587 0.259454 0.550381 0.026 Uiso 1 1 calc R U . . .
H21C H 0.684938 0.224617 0.546467 0.026 Uiso 1 1 calc R U . . .
C22 C 0.9572(5) 0.05823(12) 0.1881(4) 0.0184(9) Uani 1 1 d . . . . .
C23 C 1.0934(5) 0.02800(13) 0.2225(4) 0.0241(10) Uani 1 1 d . . . . .
H23A H 1.126052 0.023461 0.318459 0.029 Uiso 1 1 calc R U . . .
H23B H 1.064911 -0.001372 0.180987 0.029 Uiso 1 1 calc R U . . .
C24 C 1.2227(5) 0.04601(14) 0.1795(4) 0.0268(10) Uani 1 1 d . . . . .
H24A H 1.194094 0.048749 0.082912 0.032 Uiso 1 1 calc R U . . .
H24B H 1.307812 0.025339 0.206617 0.032 Uiso 1 1 calc R U . . .
C25 C 1.2665(5) 0.09142(14) 0.2420(4) 0.0209(9) Uani 1 1 d . . . . .
H25A H 1.302478 0.087781 0.338228 0.025 Uiso 1 1 calc R U . . .
H25B H 1.349315 0.103360 0.212184 0.025 Uiso 1 1 calc R U . . .
C26 C 1.1402(5) 0.12482(12) 0.2095(4) 0.0160(8) Uani 1 1 d . . . . .
C27 C 0.8475(6) 0.04152(14) 0.2576(4) 0.0281(11) Uani 1 1 d . . . . .
H27A H 0.815684 0.011376 0.227424 0.042 Uiso 1 1 calc R U . . .
H27B H 0.761237 0.061277 0.238006 0.042 Uiso 1 1 calc R U . . .
H27C H 0.894953 0.041118 0.352267 0.042 Uiso 1 1 calc R U . . .
C28 C 0.8814(5) 0.05833(14) 0.0408(4) 0.0247(10) Uani 1 1 d . . . . .
H28A H 0.824924 0.030749 0.016016 0.037 Uiso 1 1 calc R U . . .
H28B H 0.956529 0.060474 -0.006386 0.037 Uiso 1 1 calc R U . . .
H28C H 0.814117 0.083831 0.018187 0.037 Uiso 1 1 calc R U . . .
C29 C 1.1841(5) 0.16585(13) 0.2974(4) 0.0222(10) Uani 1 1 d . . . . .
H29A H 1.099393 0.186131 0.281890 0.033 Uiso 1 1 calc R U . . .
H29B H 1.266959 0.181051 0.277174 0.033 Uiso 1 1 calc R U . . .
H29C H 1.214002 0.156598 0.389407 0.033 Uiso 1 1 calc R U . . .
C30 C 1.1048(5) 0.14041(14) 0.0672(4) 0.0217(9) Uani 1 1 d . . . . .
H30A H 1.096702 0.114553 0.009645 0.033 Uiso 1 1 calc R U . . .
H30B H 1.184296 0.159921 0.057304 0.033 Uiso 1 1 calc R U . . .
H30C H 1.010887 0.156740 0.043618 0.033 Uiso 1 1 calc R U . . .
O1 O 0.8774(3) 0.14010(8) 0.4488(2) 0.0128(5) Uani 1 1 d . . . . .
O2 O 0.8842(3) 0.13404(9) 0.1893(2) 0.0170(6) Uani 1 1 d . . . . .
ZN1 Zn 0.75486(5) 0.15786(2) 0.27997(4) 0.01369(14) Uani 1 1 d . . . . .
ZN2 Zn 1.04600(5) 0.10336(2) 0.44544(4) 0.01291(14) Uani 1 1 d . . . . .
N1 N 0.8710(4) 0.14822(10) 0.5818(3) 0.0131(7) Uani 1 1 d . . . . .
N2 N 1.0076(4) 0.10472(10) 0.2435(3) 0.0141(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.392(5) . ?
C1 C6 1.409(5) . ?
C1 ZN1 1.954(4) . ?
C2 C3 1.388(6) . ?
C3 C4 1.378(6) . ?
C4 C5 1.377(6) . ?
C5 C6 1.377(6) . ?
C7 C12 1.398(6) . ?
C7 C8 1.400(6) . ?
C7 ZN2 1.973(4) . ?
C8 C9 1.378(6) . ?
C9 C10 1.385(6) . ?
C10 C11 1.384(6) . ?
C11 C12 1.399(6) . ?
C13 N1 1.490(5) . ?
C13 C19 1.526(5) . ?
C13 C14 1.530(5) . ?
C13 C18 1.541(6) . ?
C14 C15 1.521(6) . ?
C15 C16 1.516(5) . ?
C16 C17 1.535(5) . ?
C17 N1 1.489(4) . ?
C17 C20 1.524(5) . ?
C17 C21 1.539(5) . ?
C22 C27 1.518(6) . ?
C22 C28 1.528(6) . ?
C22 C23 1.529(6) . ?
C22 N2 1.539(5) . ?
C23 C24 1.519(6) . ?
C24 C25 1.524(6) . ?
C25 C26 1.519(6) . ?
C26 N2 1.522(5) . ?
C26 C30 1.530(5) . ?
C26 C29 1.533(5) . ?
O1 N1 1.457(4) . ?
O1 ZN1 1.916(3) . ?
O1 ZN2 1.943(3) . ?
O2 N2 1.441(4) . ?
O2 ZN1 1.898(2) . ?
ZN2 N2 2.078(3) . ?

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 116.5(4) . . ?
C2 C1 ZN1 126.6(3) . . ?
C6 C1 ZN1 116.4(3) . . ?
C3 C2 C1 121.7(4) . . ?
C4 C3 C2 120.0(4) . . ?
C5 C4 C3 120.0(4) . . ?
C6 C5 C4 119.8(4) . . ?
C5 C6 C1 122.0(4) . . ?
C12 C7 C8 115.9(4) . . ?
C12 C7 ZN2 120.1(3) . . ?
C8 C7 ZN2 123.9(3) . . ?
C9 C8 C7 122.8(4) . . ?
C8 C9 C10 120.2(4) . . ?
C11 C10 C9 119.0(4) . . ?
C10 C11 C12 120.2(4) . . ?
C7 C12 C11 121.9(4) . . ?
N1 C13 C19 107.4(3) . . ?
N1 C13 C14 105.5(3) . . ?
C19 C13 C14 108.4(3) . . ?
N1 C13 C18 117.0(3) . . ?
C19 C13 C18 108.2(3) . . ?
C14 C13 C18 110.0(3) . . ?
C15 C14 C13 113.4(3) . . ?
C16 C15 C14 109.5(3) . . ?
C15 C16 C17 113.8(3) . . ?
N1 C17 C20 107.4(3) . . ?
N1 C17 C16 105.4(3) . . ?
C20 C17 C16 108.8(3) . . ?
N1 C17 C21 116.7(3) . . ?
C20 C17 C21 107.8(3) . . ?
C16 C17 C21 110.5(3) . . ?
C27 C22 C28 108.6(4) . . ?
C27 C22 C23 109.1(3) . . ?
C28 C22 C23 111.2(3) . . ?
C27 C22 N2 107.0(3) . . ?
C28 C22 N2 113.3(3) . . ?
C23 C22 N2 107.6(3) . . ?
C24 C23 C22 113.9(3) . . ?
C23 C24 C25 109.1(3) . . ?
C26 C25 C24 113.4(4) . . ?
C25 C26 N2 109.0(3) . . ?
C25 C26 C30 111.3(3) . . ?
N2 C26 C30 113.4(3) . . ?
C25 C26 C29 109.6(4) . . ?
N2 C26 C29 105.7(3) . . ?
C30 C26 C29 107.7(3) . . ?
N1 O1 ZN1 133.4(2) . . ?
N1 O1 ZN2 112.0(2) . . ?
ZN1 O1 ZN2 114.67(11) . . ?
N2 O2 ZN1 125.98(19) . . ?
O2 ZN1 O1 94.08(11) . . ?
O2 ZN1 C1 112.96(14) . . ?
O1 ZN1 C1 152.96(13) . . ?
O1 ZN2 C7 127.37(13) . . ?
O1 ZN2 N2 96.09(11) . . ?
C7 ZN2 N2 136.49(14) . . ?
O1 N1 C17 109.7(2) . . ?
O1 N1 C13 109.6(3) . . ?
C17 N1 C13 120.0(3) . . ?
O2 N2 C26 106.5(3) . . ?
O2 N2 C22 106.1(3) . . ?
C26 N2 C22 117.0(3) . . ?
O2 N2 ZN2 108.03(19) . . ?
C26 N2 ZN2 110.0(2) . . ?
C22 N2 ZN2 108.9(2) . . ?

_refine_diff_density_max         1.256
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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 
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data_shelx_comp2
_database_code_depnum_ccdc_archive 'CCDC 1550887'
_audit_update_record             
;
2017-05-18 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H46 N2 O2 Zn'
_chemical_formula_weight         532.06

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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 '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                   10.5250(4)
_cell_length_b                   22.5030(7)
_cell_length_c                   12.2960(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.8340(10)
_cell_angle_gamma                90
_cell_volume                     2897.15(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5250
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.875
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_process_details   'Scalepak (Otwinowski, Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'area detector ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9392
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.145
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             5259
_reflns_number_gt                4415
_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       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_data_reduction        'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0282P)²+3.8372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5259
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_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 0.3821(3) 0.09481(11) 0.7942(2) 0.0252(6) Uani 1 1 d . . . . .
C2 C 0.2994(3) 0.06516(12) 0.7150(2) 0.0276(6) Uani 1 1 d . . . . .
H2 H 0.331359 0.053111 0.648861 0.033 Uiso 1 1 calc R U . . .
C3 C 0.1729(3) 0.05277(12) 0.7295(2) 0.0318(7) Uani 1 1 d . . . . .
H3 H 0.120228 0.032536 0.674090 0.038 Uiso 1 1 calc R U . . .
C4 C 0.1239(3) 0.06980(13) 0.8241(3) 0.0346(7) Uani 1 1 d . . . . .
H4 H 0.037656 0.061091 0.834566 0.042 Uiso 1 1 calc R U . . .
C5 C 0.2015(3) 0.09996(12) 0.9049(2) 0.0326(7) Uani 1 1 d . . . . .
H5 H 0.168168 0.112142 0.970283 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3279(3) 0.11207(12) 0.8890(2) 0.0288(6) Uani 1 1 d . . . . .
H6 H 0.379506 0.132809 0.944447 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6777(3) 0.09692(11) 0.6504(2) 0.0258(6) Uani 1 1 d . . . . .
C8 C 0.8063(3) 0.11464(12) 0.6663(2) 0.0284(6) Uani 1 1 d . . . . .
H8 H 0.838004 0.130926 0.734978 0.034 Uiso 1 1 calc R U . . .
C9 C 0.8888(3) 0.10932(13) 0.5856(2) 0.0344(7) Uani 1 1 d . . . . .
H9 H 0.975253 0.121566 0.599606 0.041 Uiso 1 1 calc R U . . .
C10 C 0.8441(3) 0.08602(13) 0.4846(3) 0.0375(7) Uani 1 1 d . . . . .
H10 H 0.899836 0.082509 0.428843 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7187(3) 0.06793(13) 0.4651(2) 0.0362(7) Uani 1 1 d . . . . .
H11 H 0.688064 0.052018 0.395756 0.043 Uiso 1 1 calc R U . . .
C12 C 0.6370(3) 0.07295(12) 0.5467(2) 0.0310(6) Uani 1 1 d . . . . .
H12 H 0.551135 0.059847 0.532119 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7341(3) 0.09687(11) 1.0480(2) 0.0244(6) Uani 1 1 d . . . . .
C14 C 0.7392(3) 0.10748(12) 1.1715(2) 0.0285(6) Uani 1 1 d . . . . .
H14A H 0.650758 0.109513 1.192136 0.034 Uiso 1 1 calc R U . . .
H14B H 0.781663 0.073131 1.210133 0.034 Uiso 1 1 calc R U . . .
C15 C 0.8094(3) 0.16395(12) 1.2097(2) 0.0314(7) Uani 1 1 d . . . . .
H15A H 0.898812 0.162221 1.191404 0.038 Uiso 1 1 calc R U . . .
H15B H 0.810548 0.167994 1.289931 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7414(3) 0.21701(12) 1.1531(2) 0.0298(6) Uani 1 1 d . . . . .
H16A H 0.785670 0.253886 1.179393 0.036 Uiso 1 1 calc R U . . .
H16B H 0.653058 0.218807 1.173981 0.036 Uiso 1 1 calc R U . . .
C17 C 0.7363(3) 0.21469(12) 1.0282(2) 0.0264(6) Uani 1 1 d . . . . .
C18 C 0.8636(3) 0.07699(13) 1.0139(2) 0.0310(6) Uani 1 1 d . . . . .
H18A H 0.860325 0.076898 0.934002 0.047 Uiso 1 1 calc R U . . .
H18B H 0.883047 0.036858 1.041786 0.047 Uiso 1 1 calc R U . . .
H18C H 0.930220 0.104496 1.044226 0.047 Uiso 1 1 calc R U . . .
C19 C 0.6344(3) 0.04951(12) 1.0144(2) 0.0327(7) Uani 1 1 d . . . . .
H19A H 0.549016 0.065321 1.021943 0.049 Uiso 1 1 calc R U . . .
H19B H 0.649799 0.014566 1.061474 0.049 Uiso 1 1 calc R U . . .
H19C H 0.640347 0.038156 0.938133 0.049 Uiso 1 1 calc R U . . .
C20 C 0.8670(3) 0.22884(13) 0.9888(2) 0.0307(6) Uani 1 1 d . . . . .
H20A H 0.933010 0.204654 1.029763 0.046 Uiso 1 1 calc R U . . .
H20B H 0.886583 0.271044 1.000947 0.046 Uiso 1 1 calc R U . . .
H20C H 0.864853 0.219819 0.910693 0.046 Uiso 1 1 calc R U . . .
C21 C 0.6364(3) 0.25831(12) 0.9776(2) 0.0328(7) Uani 1 1 d . . . . .
H21A H 0.637701 0.258598 0.897978 0.049 Uiso 1 1 calc R U . . .
H21B H 0.655624 0.298234 1.006517 0.049 Uiso 1 1 calc R U . . .
H21C H 0.551623 0.246130 0.995588 0.049 Uiso 1 1 calc R U . . .
C22 C 0.2287(3) 0.28427(12) 0.7819(2) 0.0289(6) Uani 1 1 d . . . . .
C23 C 0.2411(3) 0.28439(13) 0.9070(2) 0.0344(7) Uani 1 1 d . . . . .
H23A H 0.154652 0.283099 0.932005 0.041 Uiso 1 1 calc R U . . .
H23B H 0.287070 0.248055 0.934050 0.041 Uiso 1 1 calc R U . . .
C24 C 0.3118(3) 0.33868(13) 0.9570(2) 0.0371(7) Uani 1 1 d . . . . .
H24A H 0.317262 0.336494 1.037747 0.045 Uiso 1 1 calc R U . . .
H24B H 0.399718 0.339716 0.935059 0.045 Uiso 1 1 calc R U . . .
C25 C 0.2400(3) 0.39458(13) 0.9172(2) 0.0344(7) Uani 1 1 d . . . . .
H25A H 0.285332 0.429682 0.950535 0.041 Uiso 1 1 calc R U . . .
H25B H 0.153713 0.393698 0.942509 0.041 Uiso 1 1 calc R U . . .
C26 C 0.2268(3) 0.40157(11) 0.7927(2) 0.0257(6) Uani 1 1 d . . . . .
C27 C 0.3558(3) 0.26982(13) 0.7365(3) 0.0371(7) Uani 1 1 d . . . . .
H27A H 0.347819 0.277311 0.657591 0.056 Uiso 1 1 calc R U . . .
H27B H 0.377173 0.227940 0.750427 0.056 Uiso 1 1 calc R U . . .
H27C H 0.423465 0.294992 0.772537 0.056 Uiso 1 1 calc R U . . .
C28 C 0.1286(3) 0.23860(13) 0.7386(3) 0.0365(7) Uani 1 1 d . . . . .
H28A H 0.045194 0.249927 0.760873 0.055 Uiso 1 1 calc R U . . .
H28B H 0.152620 0.199348 0.768476 0.055 Uiso 1 1 calc R U . . .
H28C H 0.123915 0.237251 0.658600 0.055 Uiso 1 1 calc R U . . .
C29 C 0.3536(3) 0.42058(14) 0.7515(3) 0.0362(7) Uani 1 1 d . . . . .
H29A H 0.422304 0.394605 0.783272 0.054 Uiso 1 1 calc R U . . .
H29B H 0.372574 0.461780 0.773286 0.054 Uiso 1 1 calc R U . . .
H29C H 0.346743 0.417495 0.671606 0.054 Uiso 1 1 calc R U . . .
C30 C 0.1254(3) 0.44841(13) 0.7579(2) 0.0334(7) Uani 1 1 d . . . . .
H30A H 0.124535 0.456079 0.679420 0.050 Uiso 1 1 calc R U . . .
H30B H 0.145414 0.485262 0.798585 0.050 Uiso 1 1 calc R U . . .
H30C H 0.041388 0.433895 0.773565 0.050 Uiso 1 1 calc R U . . .
O1 O 0.6699(2) 0.15028(8) 0.88463(15) 0.0319(5) Uani 1 1 d . . . . .
O2 O 0.1392(2) 0.34657(9) 0.63923(15) 0.0325(5) Uani 1 1 d . . . . .
ZN1 Zn 0.55766(3) 0.10585(2) 0.76094(2) 0.02466(11) Uani 1 1 d . . . . .
N1 N 0.6967(2) 0.15344(10) 0.98956(17) 0.0240(5) Uani 1 1 d . . . . .
N2 N 0.1835(2) 0.34405(10) 0.74073(18) 0.0260(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.404(4) . ?
C1 C2 1.406(4) . ?
C1 ZN1 1.948(3) . ?
C2 C3 1.390(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.405(4) . ?
C7 C12 1.411(4) . ?
C7 ZN1 1.958(3) . ?
C8 C9 1.388(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N1 1.495(3) . ?
C13 C19 1.523(4) . ?
C13 C14 1.532(4) . ?
C13 C18 1.533(4) . ?
C14 C15 1.520(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.524(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.531(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N1 1.503(3) . ?
C17 C21 1.524(4) . ?
C17 C20 1.538(4) . ?
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 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N2 1.498(3) . ?
C22 C28 1.528(4) . ?
C22 C23 1.531(4) . ?
C22 C27 1.535(4) . ?
C23 C24 1.527(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.522(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.531(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N2 1.494(3) . ?
C26 C30 1.529(4) . ?
C26 C29 1.536(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O1 N1 1.294(3) . ?
O1 ZN1 2.0841(18) . ?
O2 N2 1.288(3) . ?

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 115.5(3) . . ?
C6 C1 ZN1 127.8(2) . . ?
C2 C1 ZN1 116.6(2) . . ?
C3 C2 C1 122.6(3) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 122.5(3) . . ?
C5 C6 H6 118.7 . . ?
C1 C6 H6 118.7 . . ?
C8 C7 C12 115.7(3) . . ?
C8 C7 ZN1 123.7(2) . . ?
C12 C7 ZN1 120.6(2) . . ?
C9 C8 C7 122.7(3) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 122.0(3) . . ?
C11 C12 H12 119.0 . . ?
C7 C12 H12 119.0 . . ?
N1 C13 C19 109.0(2) . . ?
N1 C13 C14 109.0(2) . . ?
C19 C13 C14 109.4(2) . . ?
N1 C13 C18 108.3(2) . . ?
C19 C13 C18 109.2(2) . . ?
C14 C13 C18 112.0(2) . . ?
C15 C14 C13 113.8(2) . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 C16 108.8(2) . . ?
C14 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C15 C16 C17 113.5(2) . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
N1 C17 C21 107.7(2) . . ?
N1 C17 C16 109.2(2) . . ?
C21 C17 C16 109.9(2) . . ?
N1 C17 C20 108.5(2) . . ?
C21 C17 C20 109.9(2) . . ?
C16 C17 C20 111.6(2) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 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 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C28 107.6(2) . . ?
N2 C22 C23 109.2(2) . . ?
C28 C22 C23 109.7(2) . . ?
N2 C22 C27 109.1(2) . . ?
C28 C22 C27 109.0(2) . . ?
C23 C22 C27 112.2(2) . . ?
C24 C23 C22 113.2(2) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 109.0(2) . . ?
C25 C24 H24A 109.9 . . ?
C23 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C24 C25 C26 113.5(2) . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
N2 C26 C30 107.7(2) . . ?
N2 C26 C25 109.4(2) . . ?
C30 C26 C25 109.9(2) . . ?
N2 C26 C29 109.7(2) . . ?
C30 C26 C29 108.7(2) . . ?
C25 C26 C29 111.4(2) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 O1 ZN1 143.50(17) . . ?
C1 ZN1 C7 145.61(12) . . ?
C1 ZN1 O1 112.80(10) . . ?
C7 ZN1 O1 101.40(10) . . ?
O1 N1 C13 116.9(2) . . ?
O1 N1 C17 113.0(2) . . ?
C13 N1 C17 125.3(2) . . ?
O2 N2 C26 116.1(2) . . ?
O2 N2 C22 116.0(2) . . ?
C26 N2 C22 124.1(2) . . ?

_refine_diff_density_max         0.418
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.061

