# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_h2l
_database_code_depnum_ccdc_archive 'CCDC 1427927'
_audit_update_record             
;
2015-09-28 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H26 N2 O2'
_chemical_formula_weight         458.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   24.0691(8)
_cell_length_b                   7.9900(2)
_cell_length_c                   12.8109(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.153(3)
_cell_angle_gamma                90
_cell_volume                     2425.11(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3296
_cell_measurement_theta_min      6.6320
_cell_measurement_theta_max      70.8160

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.620
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_T_min  0.79873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            8070
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.731
_diffrn_reflns_theta_max         71.097
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2339
_reflns_number_gt                1998
_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       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1842P)²+1.5845P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0007(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2339
_refine_ls_number_parameters     161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0881
_refine_ls_wR_factor_ref         0.3161
_refine_ls_wR_factor_gt          0.3069
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.06462(11) 0.0343(4) -0.0149(2) 0.0982(10) Uani 1 1 d . . . . .
H101 H 0.0510 0.1002 0.0226 0.147 Uiso 1 1 calc R U . . .
N1 N 0.06251(10) 0.2588(3) 0.1232(2) 0.0686(7) Uani 1 1 d . . . . .
C1 C 0.11638(11) 0.2491(3) 0.1482(2) 0.0603(7) Uani 1 1 d . . . . .
H1 H 0.1348 0.3116 0.2052 0.072 Uiso 1 1 calc R U . . .
C2 C 0.14918(12) 0.1441(3) 0.0907(2) 0.0620(7) Uani 1 1 d . . . . .
C3 C 0.12056(15) 0.0395(4) 0.0099(3) 0.0753(9) Uani 1 1 d . . . . .
C4 C 0.15156(18) -0.0657(5) -0.0469(3) 0.0894(11) Uani 1 1 d . . . . .
H4 H 0.1327 -0.1369 -0.0987 0.107 Uiso 1 1 calc R U . . .
C5 C 0.20829(19) -0.0635(5) -0.0266(3) 0.0884(11) Uani 1 1 d . . . . .
H5 H 0.2278 -0.1312 -0.0669 0.106 Uiso 1 1 calc R U . . .
C6 C 0.23978(15) 0.0380(4) 0.0541(3) 0.0727(9) Uani 1 1 d . . . . .
C7 C 0.29901(16) 0.0384(5) 0.0753(3) 0.0849(11) Uani 1 1 d . . . . .
H7 H 0.3185 -0.0299 0.0354 0.102 Uiso 1 1 calc R U . . .
C8 C 0.32838(15) 0.1345(5) 0.1516(4) 0.0910(12) Uani 1 1 d . . . . .
H8 H 0.3676 0.1328 0.1638 0.109 Uiso 1 1 calc R U . . .
C9 C 0.29948(15) 0.2377(5) 0.2129(3) 0.0870(10) Uani 1 1 d . . . . .
H9 H 0.3198 0.3039 0.2661 0.104 Uiso 1 1 calc R U . . .
C10 C 0.24164(13) 0.2416(4) 0.1951(3) 0.0730(8) Uani 1 1 d . . . . .
H10 H 0.2231 0.3105 0.2363 0.088 Uiso 1 1 calc R U . . .
C11 C 0.20985(12) 0.1417(3) 0.1146(2) 0.0638(8) Uani 1 1 d . . . . .
C12 C 0.03128(10) 0.3544(3) 0.1874(2) 0.0607(7) Uani 1 1 d . . . . .
C13 C 0.0000 0.2650(4) 0.2500 0.0592(9) Uani 1 2 d S T P . .
C14 C 0.0000 0.0758(5) 0.2500 0.0743(12) Uani 1 2 d S T P . .
H14A H -0.0237 0.0358 0.2975 0.111 Uiso 0.5 1 calc R U P . .
H14B H -0.0141 0.0358 0.1797 0.111 Uiso 0.5 1 calc R U P . .
H14C H 0.0378 0.0358 0.2729 0.111 Uiso 0.5 1 calc R U P . .
C15 C 0.03021(11) 0.5288(4) 0.1830(3) 0.0676(8) Uani 1 1 d . . . . .
C16 C 0.05915(16) 0.6248(5) 0.1070(4) 0.0912(11) Uani 1 1 d . . . . .
H16A H 0.0779 0.5480 0.0671 0.137 Uiso 1 1 calc R U . . .
H16B H 0.0317 0.6879 0.0593 0.137 Uiso 1 1 calc R U . . .
H16C H 0.0864 0.6997 0.1459 0.137 Uiso 1 1 calc R U . . .
C17 C 0.0000 0.6114(5) 0.2500 0.0739(12) Uani 1 2 d S T P . .
H17 H 0.0000 0.7278 0.2500 0.089 Uiso 1 2 calc R U P . .


_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 C3 1.328(4) . ?
O1 H101 0.8200 . ?
N1 C1 1.282(3) . ?
N1 C12 1.429(4) . ?
C1 C2 1.440(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.412(4) . ?
C2 C11 1.438(4) . ?
C3 C4 1.409(5) . ?
C4 C5 1.344(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.424(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.403(5) . ?
C6 C11 1.415(4) . ?
C7 C8 1.342(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.405(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.416(5) . ?
C10 H10 0.9300 . ?
C12 C13 1.390(3) . ?
C12 C15 1.395(4) . ?
C13 C12 1.390(3) 2 ?
C13 C14 1.511(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C17 1.386(4) . ?
C15 C16 1.504(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C15 1.386(4) 2 ?
C17 H17 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
C3 O1 H101 109.5 . . ?
C1 N1 C12 120.0(2) . . ?
N1 C1 C2 121.9(3) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C11 119.6(3) . . ?
C3 C2 C1 118.6(3) . . ?
C11 C2 C1 121.7(2) . . ?
O1 C3 C4 117.7(3) . . ?
O1 C3 C2 122.5(3) . . ?
C4 C3 C2 119.8(3) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 122.7(3) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C7 C6 C11 119.4(3) . . ?
C7 C6 C5 122.3(3) . . ?
C11 C6 C5 118.3(3) . . ?
C8 C7 C6 121.9(3) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C6 C11 C10 117.8(3) . . ?
C6 C11 C2 119.1(3) . . ?
C10 C11 C2 123.1(3) . . ?
C13 C12 C15 121.9(3) . . ?
C13 C12 N1 116.8(3) . . ?
C15 C12 N1 121.2(3) . . ?
C12 C13 C12 118.2(3) . 2 ?
C12 C13 C14 120.90(17) . . ?
C12 C13 C14 120.90(17) 2 . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C12 117.3(3) . . ?
C17 C15 C16 120.8(3) . . ?
C12 C15 C16 121.9(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 C15 123.1(4) . 2 ?
C15 C17 H17 118.4 . . ?
C15 C17 H17 118.4 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
C12 N1 C1 C2 175.2(2) . . . . ?
N1 C1 C2 C3 -5.0(4) . . . . ?
N1 C1 C2 C11 175.9(2) . . . . ?
C11 C2 C3 O1 179.1(3) . . . . ?
C1 C2 C3 O1 0.0(5) . . . . ?
C11 C2 C3 C4 -0.3(5) . . . . ?
C1 C2 C3 C4 -179.4(3) . . . . ?
O1 C3 C4 C5 178.8(3) . . . . ?
C2 C3 C4 C5 -1.9(6) . . . . ?
C3 C4 C5 C6 2.3(6) . . . . ?
C4 C5 C6 C7 179.5(3) . . . . ?
C4 C5 C6 C11 -0.5(5) . . . . ?
C11 C6 C7 C8 0.0(5) . . . . ?
C5 C6 C7 C8 -180.0(3) . . . . ?
C6 C7 C8 C9 0.3(6) . . . . ?
C7 C8 C9 C10 -0.3(6) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C7 C6 C11 C10 -0.3(4) . . . . ?
C5 C6 C11 C10 179.7(3) . . . . ?
C7 C6 C11 C2 178.4(2) . . . . ?
C5 C6 C11 C2 -1.6(4) . . . . ?
C9 C10 C11 C6 0.3(5) . . . . ?
C9 C10 C11 C2 -178.4(3) . . . . ?
C3 C2 C11 C6 2.0(4) . . . . ?
C1 C2 C11 C6 -178.9(2) . . . . ?
C3 C2 C11 C10 -179.4(3) . . . . ?
C1 C2 C11 C10 -0.3(4) . . . . ?
C1 N1 C12 C13 -107.0(3) . . . . ?
C1 N1 C12 C15 76.1(3) . . . . ?
C15 C12 C13 C12 -2.53(19) . . . 2 ?
N1 C12 C13 C12 -179.4(2) . . . 2 ?
C15 C12 C13 C14 177.47(19) . . . . ?
N1 C12 C13 C14 0.6(2) . . . . ?
C13 C12 C15 C17 4.9(4) . . . . ?
N1 C12 C15 C17 -178.4(2) . . . . ?
C13 C12 C15 C16 -173.5(2) . . . . ?
N1 C12 C15 C16 3.2(4) . . . . ?
C12 C15 C17 C15 -2.37(17) . . . 2 ?
C16 C15 C17 C15 176.1(3) . . . 2 ?

_refine_diff_density_max         0.342
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.076

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1443306'
_audit_update_record             
;
2015-12-18 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H48 N4 O4 Zn2'
_chemical_formula_weight         1043.78

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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   35.3364(6)
_cell_length_b                   35.3364(6)
_cell_length_c                   10.7274(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11600.3(4)
_cell_formula_units_Z            9
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6888
_cell_measurement_theta_min      3.4620
_cell_measurement_theta_max      29.9380

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             4860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.983
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_T_min  0.65830
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            28599
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.050
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_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             4541
_reflns_number_gt                3910
_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       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.0430P)²+23.9397P] 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         4541
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.31998(2) 0.10303(2) 0.90487(3) 0.03328(11) Uani 1 1 d . . . . .
N1 N 0.36459(7) 0.16615(6) 0.91405(17) 0.0271(4) Uani 1 1 d . . . . .
N2 N 0.28504(7) 0.07550(6) 1.05651(17) 0.0277(4) Uani 1 1 d . . . . .
O1 O 0.36008(7) 0.08481(6) 0.85283(18) 0.0453(5) Uani 1 1 d . . . . .
O2 O 0.27077(6) 0.08027(6) 0.79525(16) 0.0417(5) Uani 1 1 d . . . . .
C1 C 0.39992(10) 0.10982(9) 0.8179(2) 0.0372(6) Uani 1 1 d . . . . .
C2 C 0.42197(11) 0.08806(10) 0.7710(3) 0.0462(7) Uani 1 1 d . . . . .
H2 H 0.4072 0.0577 0.7684 0.055 Uiso 1 1 calc R U . . .
C3 C 0.46337(11) 0.11044(11) 0.7307(2) 0.0460(7) Uani 1 1 d . . . . .
H3 H 0.4765 0.0951 0.7005 0.055 Uiso 1 1 calc R U . . .
C4 C 0.48765(10) 0.15622(10) 0.7323(2) 0.0410(7) Uani 1 1 d . . . . .
C5 C 0.53095(11) 0.17876(12) 0.6897(3) 0.0532(8) Uani 1 1 d . . . . .
H5 H 0.5434 0.1630 0.6578 0.064 Uiso 1 1 calc R U . . .
C6 C 0.55504(11) 0.22279(13) 0.6939(3) 0.0600(9) Uani 1 1 d . . . . .
H6 H 0.5838 0.2370 0.6662 0.072 Uiso 1 1 calc R U . . .
C7 C 0.53655(11) 0.24696(12) 0.7400(3) 0.0541(8) Uani 1 1 d . . . . .
H7 H 0.5532 0.2773 0.7439 0.065 Uiso 1 1 calc R U . . .
C8 C 0.49391(9) 0.22590(10) 0.7795(3) 0.0417(7) Uani 1 1 d . . . . .
H8 H 0.4818 0.2424 0.8080 0.050 Uiso 1 1 calc R U . . .
C9 C 0.46789(9) 0.18008(9) 0.7782(2) 0.0344(6) Uani 1 1 d . . . . .
C10 C 0.42276(9) 0.15602(9) 0.8228(2) 0.0307(6) Uani 1 1 d . . . . .
C11 C 0.40425(8) 0.18023(8) 0.8755(2) 0.0274(5) Uani 1 1 d . . . . .
H11 H 0.4232 0.2102 0.8833 0.033 Uiso 1 1 calc R U . . .
C12 C 0.23206(9) 0.04867(8) 0.8215(2) 0.0339(6) Uani 1 1 d . . . . .
C13 C 0.20059(10) 0.03419(10) 0.7218(3) 0.0442(7) Uani 1 1 d . . . . .
H13 H 0.2097 0.0463 0.6429 0.053 Uiso 1 1 calc R U . . .
C14 C 0.15868(10) 0.00382(10) 0.7389(3) 0.0467(7) Uani 1 1 d . . . . .
H14 H 0.1393 -0.0036 0.6726 0.056 Uiso 1 1 calc R U . . .
C15 C 0.14303(9) -0.01728(9) 0.8545(3) 0.0422(7) Uani 1 1 d . . . . .
C16 C 0.09860(10) -0.04881(10) 0.8726(4) 0.0547(9) Uani 1 1 d . . . . .
H16 H 0.0789 -0.0549 0.8076 0.066 Uiso 1 1 calc R U . . .
C17 C 0.08380(11) -0.07052(11) 0.9823(4) 0.0643(10) Uani 1 1 d . . . . .
H17 H 0.0543 -0.0906 0.9929 0.077 Uiso 1 1 calc R U . . .
C18 C 0.11334(11) -0.06248(10) 1.0790(3) 0.0618(10) Uani 1 1 d . . . . .
H18 H 0.1036 -0.0780 1.1532 0.074 Uiso 1 1 calc R U . . .
C19 C 0.15699(10) -0.03161(9) 1.0651(3) 0.0455(7) Uani 1 1 d . . . . .
H19 H 0.1763 -0.0270 1.1299 0.055 Uiso 1 1 calc R U . . .
C20 C 0.17285(9) -0.00695(8) 0.9549(2) 0.0352(6) Uani 1 1 d . . . . .
C21 C 0.21779(8) 0.02853(8) 0.9396(2) 0.0307(6) Uani 1 1 d . . . . .
C22 C 0.24408(8) 0.04585(8) 1.0495(2) 0.0292(5) Uani 1 1 d . . . . .
H22 H 0.2300 0.0344 1.1250 0.035 Uiso 1 1 calc R U . . .
C23 C 0.35578(7) 0.19685(7) 0.9765(2) 0.0238(5) Uani 1 1 d . . . . .
C24 C 0.32765(8) 0.20899(8) 0.9204(2) 0.0270(5) Uani 1 1 d . . . . .
C25 C 0.31821(8) 0.23718(8) 0.9851(2) 0.0282(5) Uani 1 1 d . . . . .
H25 H 0.2994 0.2453 0.9486 0.034 Uiso 1 1 calc R U . . .
C26 C 0.33548(8) 0.25403(8) 1.1023(2) 0.0283(5) Uani 1 1 d . . . . .
C27 C 0.30290(8) 0.09173(7) 1.1791(2) 0.0253(5) Uani 1 1 d . . . . .
C28 C 0.37392(7) 0.21246(7) 1.0953(2) 0.0231(5) Uani 1 1 d . . . . .
C29 C 0.30960(9) 0.19343(9) 0.7914(2) 0.0376(6) Uani 1 1 d . . . . .
H29A H 0.3332 0.2039 0.7328 0.045 Uiso 1 1 calc R U . . .
H29B H 0.2906 0.2045 0.7693 0.045 Uiso 1 1 calc R U . . .
H29C H 0.2935 0.1621 0.7901 0.045 Uiso 1 1 calc R U . . .
C30 C 0.32482(11) 0.28540(10) 1.1663(3) 0.0442(7) Uani 1 1 d . . . . .
H30A H 0.3504 0.3139 1.1686 0.053 Uiso 1 1 calc R U . . .
H30B H 0.3152 0.2756 1.2499 0.053 Uiso 1 1 calc R U . . .
H30C H 0.3020 0.2868 1.1214 0.053 Uiso 1 1 calc R U . . .
C31 C 0.40291(8) 0.19794(8) 1.1569(2) 0.0277(5) Uani 1 1 d . . . . .
H31A H 0.4328 0.2177 1.1348 0.033 Uiso 1 1 calc R U . . .
H31B H 0.3947 0.1690 1.1293 0.033 Uiso 1 1 calc R U . . .
H31C H 0.3996 0.1979 1.2457 0.033 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.910(2) . ?
Zn1 O2 1.9118(18) . ?
Zn1 N2 1.979(2) . ?
Zn1 N1 1.988(2) . ?
N1 C11 1.298(3) . ?
N1 C23 1.436(3) . ?
N2 C22 1.297(3) . ?
N2 C27 1.447(3) . ?
O1 C1 1.288(3) . ?
O2 C12 1.292(3) . ?
C1 C10 1.415(4) . ?
C1 C2 1.432(4) . ?
C2 C3 1.340(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.402(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(4) . ?
C4 C9 1.425(4) . ?
C5 C6 1.350(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.400(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.372(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.407(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.462(4) . ?
C10 C11 1.428(3) . ?
C11 H11 0.9300 . ?
C12 C21 1.417(4) . ?
C12 C13 1.440(4) . ?
C13 C14 1.337(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.410(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.412(4) . ?
C15 C20 1.421(4) . ?
C16 C17 1.359(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.408(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.459(4) . ?
C21 C22 1.435(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.400(3) . ?
C23 C28 1.409(3) . ?
C24 C25 1.385(3) . ?
C24 C29 1.508(3) . ?
C25 C26 1.394(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.393(3) 13_557 ?
C26 C30 1.503(3) . ?
C27 C26 1.393(3) 13_557 ?
C27 C28 1.400(3) 13_557 ?
C28 C27 1.400(3) 13_557 ?
C28 C31 1.508(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 110.52(9) . . ?
O1 Zn1 N2 117.41(9) . . ?
O2 Zn1 N2 94.94(8) . . ?
O1 Zn1 N1 94.98(8) . . ?
O2 Zn1 N1 123.14(8) . . ?
N2 Zn1 N1 117.42(8) . . ?
C11 N1 C23 117.3(2) . . ?
C11 N1 Zn1 120.86(16) . . ?
C23 N1 Zn1 121.39(15) . . ?
C22 N2 C27 117.5(2) . . ?
C22 N2 Zn1 121.31(16) . . ?
C27 N2 Zn1 120.72(15) . . ?
C1 O1 Zn1 126.47(17) . . ?
C12 O2 Zn1 125.23(16) . . ?
O1 C1 C10 125.3(2) . . ?
O1 C1 C2 115.8(3) . . ?
C10 C1 C2 118.9(3) . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 122.3(3) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 121.1(3) . . ?
C3 C4 C9 119.3(3) . . ?
C5 C4 C9 119.7(3) . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 122.0(3) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C4 116.9(3) . . ?
C8 C9 C10 124.1(2) . . ?
C4 C9 C10 118.9(3) . . ?
C1 C10 C11 122.6(2) . . ?
C1 C10 C9 119.1(2) . . ?
C11 C10 C9 118.3(2) . . ?
N1 C11 C10 128.8(2) . . ?
N1 C11 H11 115.6 . . ?
C10 C11 H11 115.6 . . ?
O2 C12 C21 125.9(2) . . ?
O2 C12 C13 116.2(2) . . ?
C21 C12 C13 117.9(2) . . ?
C14 C13 C12 122.1(3) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 122.0(3) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C16 121.7(3) . . ?
C14 C15 C20 119.1(3) . . ?
C16 C15 C20 119.2(3) . . ?
C17 C16 C15 121.8(3) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 119.4(3) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C15 117.6(3) . . ?
C19 C20 C21 123.5(2) . . ?
C15 C20 C21 119.0(2) . . ?
C12 C21 C22 121.9(2) . . ?
C12 C21 C20 119.5(2) . . ?
C22 C21 C20 117.9(2) . . ?
N2 C22 C21 128.0(2) . . ?
N2 C22 H22 116.0 . . ?
C21 C22 H22 116.0 . . ?
C24 C23 C28 121.5(2) . . ?
C24 C23 N1 119.1(2) . . ?
C28 C23 N1 119.3(2) . . ?
C25 C24 C23 117.9(2) . . ?
C25 C24 C29 120.8(2) . . ?
C23 C24 C29 121.2(2) . . ?
C24 C25 C26 123.2(2) . . ?
C24 C25 H25 118.4 . . ?
C26 C25 H25 118.4 . . ?
C27 C26 C25 117.1(2) 13_557 . ?
C27 C26 C30 122.3(2) 13_557 . ?
C25 C26 C30 120.6(2) . . ?
C26 C27 C28 122.7(2) 13_557 13_557 ?
C26 C27 N2 118.5(2) 13_557 . ?
C28 C27 N2 118.7(2) 13_557 . ?
C27 C28 C23 117.6(2) 13_557 . ?
C27 C28 C31 121.3(2) 13_557 . ?
C23 C28 C31 121.1(2) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 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 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C10 6.3(4) . . . . ?
Zn1 O1 C1 C2 -173.81(18) . . . . ?
O1 C1 C2 C3 179.4(3) . . . . ?
C10 C1 C2 C3 -0.7(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 179.9(3) . . . . ?
C2 C3 C4 C9 0.0(4) . . . . ?
C3 C4 C5 C6 -178.2(3) . . . . ?
C9 C4 C5 C6 1.7(4) . . . . ?
C4 C5 C6 C7 -0.9(5) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C6 C7 C8 C9 1.6(5) . . . . ?
C7 C8 C9 C4 -0.8(4) . . . . ?
C7 C8 C9 C10 178.1(3) . . . . ?
C3 C4 C9 C8 179.1(2) . . . . ?
C5 C4 C9 C8 -0.8(4) . . . . ?
C3 C4 C9 C10 0.2(4) . . . . ?
C5 C4 C9 C10 -179.8(2) . . . . ?
O1 C1 C10 C11 4.0(4) . . . . ?
C2 C1 C10 C11 -175.9(2) . . . . ?
O1 C1 C10 C9 -179.3(2) . . . . ?
C2 C1 C10 C9 0.8(3) . . . . ?
C8 C9 C10 C1 -179.4(2) . . . . ?
C4 C9 C10 C1 -0.6(3) . . . . ?
C8 C9 C10 C11 -2.6(4) . . . . ?
C4 C9 C10 C11 176.3(2) . . . . ?
C23 N1 C11 C10 173.1(2) . . . . ?
Zn1 N1 C11 C10 0.3(3) . . . . ?
C1 C10 C11 N1 -7.5(4) . . . . ?
C9 C10 C11 N1 175.8(2) . . . . ?
Zn1 O2 C12 C21 7.5(4) . . . . ?
Zn1 O2 C12 C13 -175.02(18) . . . . ?
O2 C12 C13 C14 -175.4(3) . . . . ?
C21 C12 C13 C14 2.3(4) . . . . ?
C12 C13 C14 C15 -2.7(5) . . . . ?
C13 C14 C15 C16 179.0(3) . . . . ?
C13 C14 C15 C20 -1.8(4) . . . . ?
C14 C15 C16 C17 177.2(3) . . . . ?
C20 C15 C16 C17 -2.0(4) . . . . ?
C15 C16 C17 C18 -1.8(5) . . . . ?
C16 C17 C18 C19 2.3(5) . . . . ?
C17 C18 C19 C20 1.1(5) . . . . ?
C18 C19 C20 C15 -4.8(4) . . . . ?
C18 C19 C20 C21 174.6(3) . . . . ?
C14 C15 C20 C19 -174.0(3) . . . . ?
C16 C15 C20 C19 5.2(4) . . . . ?
C14 C15 C20 C21 6.6(4) . . . . ?
C16 C15 C20 C21 -174.2(2) . . . . ?
O2 C12 C21 C22 9.1(4) . . . . ?
C13 C12 C21 C22 -168.4(2) . . . . ?
O2 C12 C21 C20 180.0(2) . . . . ?
C13 C12 C21 C20 2.5(4) . . . . ?
C19 C20 C21 C12 173.7(3) . . . . ?
C15 C20 C21 C12 -6.9(4) . . . . ?
C19 C20 C21 C22 -15.0(4) . . . . ?
C15 C20 C21 C22 164.4(2) . . . . ?
C27 N2 C22 C21 172.0(2) . . . . ?
Zn1 N2 C22 C21 -0.4(4) . . . . ?
C12 C21 C22 N2 -12.8(4) . . . . ?
C20 C21 C22 N2 176.1(2) . . . . ?
C11 N1 C23 C24 114.2(2) . . . . ?
Zn1 N1 C23 C24 -73.1(2) . . . . ?
C11 N1 C23 C28 -68.8(3) . . . . ?
Zn1 N1 C23 C28 103.9(2) . . . . ?
C28 C23 C24 C25 0.3(3) . . . . ?
N1 C23 C24 C25 177.2(2) . . . . ?
C28 C23 C24 C29 177.8(2) . . . . ?
N1 C23 C24 C29 -5.3(3) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C29 C24 C25 C26 -177.2(2) . . . . ?
C24 C25 C26 C27 0.5(4) . . . 13_557 ?
C24 C25 C26 C30 178.5(2) . . . . ?
C22 N2 C27 C26 107.5(3) . . . 13_557 ?
Zn1 N2 C27 C26 -80.1(2) . . . 13_557 ?
C22 N2 C27 C28 -75.5(3) . . . 13_557 ?
Zn1 N2 C27 C28 96.9(2) . . . 13_557 ?
C24 C23 C28 C27 -1.7(3) . . . 13_557 ?
N1 C23 C28 C27 -178.6(2) . . . 13_557 ?
C24 C23 C28 C31 177.8(2) . . . . ?
N1 C23 C28 C31 0.9(3) . . . . ?

_refine_diff_density_max         0.278
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.052


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.004 311 18 ' '
2 0.014 0.628 0.034 14 0 ' '
3 0.039 0.720 0.367 14 0 ' '
4 0.053 0.348 0.299 14 0 ' '
5 0.333 0.667 0.772 310 18 ' '
6 0.280 0.319 0.367 14 0 ' '
7 0.295 0.947 0.299 14 0 ' '
8 0.319 0.039 0.633 14 0 ' '
9 0.348 0.295 0.701 14 0 ' '
10 0.372 0.386 0.034 14 0 ' '
11 0.386 0.014 0.966 14 0 ' '
12 0.667 0.333 0.438 310 18 ' '
13 0.614 0.986 0.034 14 0 ' '
14 0.628 0.614 0.966 14 0 ' '
15 0.652 0.705 0.299 14 0 ' '
16 0.681 0.961 0.367 14 0 ' '
17 0.705 0.053 0.701 14 0 ' '
18 0.720 0.681 0.633 14 0 ' '
19 0.947 0.652 0.701 14 0 ' '
20 0.961 0.280 0.633 14 0 ' '
21 0.986 0.372 0.966 14 0 ' '
_platon_squeeze_details          
;
;
