# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1554606'
_audit_update_record             
;
2017-06-15 deposited with the CCDC.
2017-09-04 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            'C46 H50 N4 Zn'
_chemical_formula_weight         724.27

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'
Zn Zn 0.2839 1.4301 '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                   10.358(2)
_cell_length_b                   19.359(3)
_cell_length_c                   20.131(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.144(4)
_cell_angle_gamma                90
_cell_volume                     3973.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12420
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.51

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.654
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50683
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.257
_diffrn_reflns_theta_max         27.913
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4773
_reflns_number_gt                3919
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker ApexII'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (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)+(0.0222P)²+5.1879P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4773
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.500000 0.23937(2) 0.750000 0.01143(7) Uani 1 2 d S T P . .
C7 C 0.03657(17) -0.00893(9) 0.35392(9) 0.0232(4) Uani 1 1 d . . . . .
H7 H -0.007666 -0.032942 0.316760 0.028 Uiso 1 1 calc R U . . .
C20 C 0.07296(17) 0.46612(9) 0.86139(10) 0.0246(4) Uani 1 1 d . . . . .
H20 H 0.078632 0.513086 0.871169 0.030 Uiso 1 1 calc R U . . .
C15 C 0.56888(18) 0.27410(9) 0.50314(9) 0.0232(4) Uani 1 1 d . . . . .
H15A H 0.501838 0.308890 0.498340 0.035 Uiso 1 1 d R U . . .
H15B H 0.598319 0.268050 0.460890 0.035 Uiso 1 1 d R U . . .
H15C H 0.641311 0.288175 0.537004 0.035 Uiso 1 1 d R U . . .
N1 N 0.38219(12) 0.17426(6) 0.67905(6) 0.0118(3) Uani 1 1 d . . . . .
N2 N 0.47188(13) 0.21733(7) 0.58927(7) 0.0160(3) Uani 1 1 d . . . . .
H2 H 0.532205 0.241396 0.620887 0.019 Uiso 1 1 d R U . . .
C18 C 0.17411(15) 0.36110(8) 0.83105(8) 0.0134(3) Uani 1 1 d . . . . .
C9 C 0.12627(16) 0.09681(9) 0.40387(8) 0.0194(4) Uani 1 1 d . . . . .
H9 H 0.141739 0.143883 0.400394 0.023 Uiso 1 1 calc R U . . .
C23 C 0.05676(16) 0.32649(9) 0.83357(8) 0.0179(3) Uani 1 1 d . . . . .
H23 H 0.050835 0.279331 0.824731 0.021 Uiso 1 1 calc R U . . .
C2 C 0.30377(15) 0.13393(8) 0.56496(8) 0.0150(3) Uani 1 1 d . . . . .
C19 C 0.18078(16) 0.43182(9) 0.84557(9) 0.0200(4) Uani 1 1 d . . . . .
H19 H 0.258100 0.455908 0.844585 0.024 Uiso 1 1 calc R U . . .
C5 C 0.14572(17) -0.00815(9) 0.46950(9) 0.0221(4) Uani 1 1 d . . . . .
H5 H 0.174427 -0.031424 0.509806 0.027 Uiso 1 1 calc R U . . .
C17 C 0.28250(15) 0.32459(8) 0.81079(8) 0.0143(3) Uani 1 1 d . . . . .
C4 C 0.16997(14) 0.06240(8) 0.46457(8) 0.0142(3) Uani 1 1 d . . . . .
C14 C 0.61240(18) 0.14748(10) 0.52833(9) 0.0252(4) Uani 1 1 d . . . . .
H14A H 0.688667 0.158572 0.561095 0.038 Uiso 1 1 d R U . . .
H14B H 0.637321 0.140843 0.485047 0.038 Uiso 1 1 d R U . . .
H14C H 0.573303 0.105878 0.541554 0.038 Uiso 1 1 d R U . . .
C3 C 0.24155(15) 0.10035(8) 0.52064(8) 0.0157(3) Uani 1 1 d . . . . .
C12 C 0.31370(17) 0.10576(9) 0.77025(9) 0.0216(4) Uani 1 1 d . . . . .
H12A H 0.392877 0.079302 0.773149 0.032 Uiso 1 1 d R U . . .
H12B H 0.245102 0.076817 0.781124 0.032 Uiso 1 1 d R U . . .
H12C H 0.328268 0.143608 0.801486 0.032 Uiso 1 1 d R U . . .
C6 C 0.07861(18) -0.04338(9) 0.41400(9) 0.0258(4) Uani 1 1 d . . . . .
H6 H 0.061816 -0.090344 0.417209 0.031 Uiso 1 1 calc R U . . .
C10 C 0.27381(15) 0.13353(8) 0.69907(8) 0.0139(3) Uani 1 1 d . . . . .
H10 H 0.255320 0.094196 0.668213 0.017 Uiso 1 1 calc R U . . .
C21 C -0.04317(16) 0.43132(9) 0.86281(9) 0.0214(4) Uani 1 1 d . . . . .
H21 H -0.115541 0.454825 0.872977 0.026 Uiso 1 1 calc R U . . .
C16 C 0.36879(15) 0.29239(8) 0.79128(8) 0.0146(3) Uani 1 1 d . . . . .
C22 C -0.05085(16) 0.36132(9) 0.84901(9) 0.0204(4) Uani 1 1 d . . . . .
H22 H -0.128509 0.337582 0.850111 0.024 Uiso 1 1 calc R U . . .
C11 C 0.15064(15) 0.17812(9) 0.69198(9) 0.0189(3) Uani 1 1 d . . . . .
H11A H 0.168721 0.218462 0.719797 0.028 Uiso 1 1 d R U . . .
H11B H 0.081135 0.152187 0.706001 0.028 Uiso 1 1 d R U . . .
H11C H 0.124674 0.191837 0.645729 0.028 Uiso 1 1 d R U . . .
C13 C 0.51393(16) 0.20625(9) 0.52398(8) 0.0174(3) Uani 1 1 d . . . . .
H13 H 0.436782 0.194074 0.490416 0.021 Uiso 1 1 calc R U . . .
C8 C 0.05989(17) 0.06088(10) 0.34881(9) 0.0244(4) Uani 1 1 d . . . . .
H8 H 0.030982 0.083816 0.308328 0.029 Uiso 1 1 calc R U . . .
C1 C 0.38824(14) 0.17538(8) 0.61480(8) 0.0128(3) 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
Zn1 C16 1.9973(16) . ?
Zn1 C16 1.9973(16) 2_656 ?
Zn1 N1 2.1222(13) . ?
Zn1 N1 2.1222(13) 2_656 ?
C7 C8 1.380(3) . ?
C7 C6 1.383(3) . ?
C20 C21 1.383(2) . ?
C20 C19 1.384(2) . ?
C15 C13 1.520(2) . ?
N1 C1 1.306(2) . ?
N1 C10 1.4845(19) . ?
N2 C1 1.353(2) . ?
N2 C13 1.472(2) . ?
C18 C23 1.397(2) . ?
C18 C19 1.399(2) . ?
C18 C17 1.445(2) . ?
C9 C8 1.384(2) . ?
C9 C4 1.395(2) . ?
C23 C22 1.384(2) . ?
C2 C3 1.196(2) . ?
C2 C1 1.452(2) . ?
C5 C6 1.387(2) . ?
C5 C4 1.395(2) . ?
C17 C16 1.211(2) . ?
C4 C3 1.438(2) . ?
C14 C13 1.520(2) . ?
C12 C10 1.518(2) . ?
C10 C11 1.526(2) . ?
C21 C22 1.383(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
C16 Zn1 C16 118.14(9) . 2_656 ?
C16 Zn1 N1 103.44(6) . . ?
C16 Zn1 N1 112.21(6) 2_656 . ?
C16 Zn1 N1 112.21(6) . 2_656 ?
C16 Zn1 N1 103.44(6) 2_656 2_656 ?
N1 Zn1 N1 107.13(7) . 2_656 ?
C8 C7 C6 120.36(16) . . ?
C21 C20 C19 120.73(16) . . ?
C1 N1 C10 116.62(13) . . ?
C1 N1 Zn1 122.31(10) . . ?
C10 N1 Zn1 120.36(9) . . ?
C1 N2 C13 124.17(13) . . ?
C23 C18 C19 118.24(14) . . ?
C23 C18 C17 120.00(14) . . ?
C19 C18 C17 121.69(14) . . ?
C8 C9 C4 120.00(16) . . ?
C22 C23 C18 120.99(15) . . ?
C3 C2 C1 174.76(17) . . ?
C20 C19 C18 120.36(15) . . ?
C6 C5 C4 119.68(16) . . ?
C16 C17 C18 176.68(17) . . ?
C5 C4 C9 119.66(15) . . ?
C5 C4 C3 121.24(15) . . ?
C9 C4 C3 119.10(15) . . ?
C2 C3 C4 176.64(18) . . ?
C7 C6 C5 120.23(17) . . ?
N1 C10 C12 110.56(12) . . ?
N1 C10 C11 109.50(13) . . ?
C12 C10 C11 111.88(14) . . ?
C22 C21 C20 119.51(16) . . ?
C17 C16 Zn1 174.30(14) . . ?
C21 C22 C23 120.16(16) . . ?
N2 C13 C15 107.74(13) . . ?
N2 C13 C14 111.03(14) . . ?
C15 C13 C14 112.50(14) . . ?
C7 C8 C9 120.07(16) . . ?
N1 C1 N2 122.11(14) . . ?
N1 C1 C2 123.18(14) . . ?
N2 C1 C2 114.68(14) . . ?

_refine_diff_density_max         0.288
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1554607'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-09-04 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            'C39 H47 N5 O Zn'
_chemical_formula_weight         667.18

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   9.3796(8)
_cell_length_b                   15.6315(13)
_cell_length_c                   24.742(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3627.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      24.52

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.713
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69242
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_av_R_equivalents  0.1577
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.322
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7413
_reflns_number_gt                5236
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker ApexII'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (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)+(0.0536P)²+11.1068P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1751 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7413
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.1732
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
Zn1 Zn 0.62856(10) 0.97396(6) 0.58170(4) 0.0399(3) Uani 1 1 d . . . . .
C1 C 0.7589(9) 1.1412(7) 0.5849(4) 0.044(2) Uani 1 1 d . . . . .
C2 C 0.6350(11) 0.8215(6) 0.6029(3) 0.046(2) Uani 1 1 d . . . . .
C3 C 0.6394(11) 0.7310(6) 0.6173(3) 0.049(2) Uani 1 1 d . . . . .
C4 C 0.6522(10) 0.6568(6) 0.6271(3) 0.046(2) Uani 1 1 d . . . . .
C5 C 0.6721(9) 0.5670(6) 0.6385(3) 0.038(2) Uani 1 1 d . . . . .
C6 C 0.5857(12) 0.5049(7) 0.6167(4) 0.067(3) Uani 1 1 d . . . . .
H6 H 0.506833 0.520950 0.594879 0.081 Uiso 1 1 calc R U . . .
C7 C 0.6123(14) 0.4192(7) 0.6264(4) 0.066(3) Uani 1 1 d . . . . .
H7 H 0.550464 0.377060 0.611610 0.079 Uiso 1 1 calc R U . . .
C8 C 0.7253(10) 0.3947(6) 0.6566(3) 0.043(2) Uani 1 1 d . . . . .
H8 H 0.744337 0.335678 0.662264 0.051 Uiso 1 1 calc R U . . .
C9 C 0.8121(9) 0.4557(5) 0.6788(3) 0.038(2) Uani 1 1 d . . . . .
H9 H 0.890762 0.438441 0.700441 0.046 Uiso 1 1 calc R U . . .
C10 C 0.7873(9) 0.5425(5) 0.6703(3) 0.036(2) Uani 1 1 d . . . . .
H10 H 0.848041 0.584249 0.686072 0.043 Uiso 1 1 calc R U . . .
C11 C 0.8592(10) 0.8162(5) 0.5515(4) 0.043(2) Uani 1 1 d . . . . .
H11 H 0.901464 0.775037 0.577916 0.051 Uiso 1 1 calc R U . . .
C12 C 0.968(2) 0.8819(9) 0.5334(9) 0.188(13) Uani 1 1 d . . . . .
H12A H 0.943615 0.902701 0.497231 0.282 Uiso 1 1 d R U . . .
H12B H 1.063018 0.855514 0.532541 0.282 Uiso 1 1 d R U . . .
H12C H 0.968571 0.929917 0.558861 0.282 Uiso 1 1 d R U . . .
C13 C 0.8281(13) 0.7748(10) 0.5006(6) 0.098(5) Uani 1 1 d . . . . .
H13A H 0.755326 0.730715 0.506329 0.148 Uiso 1 1 d R U . . .
H13B H 0.915367 0.748059 0.486769 0.148 Uiso 1 1 d R U . . .
H13C H 0.793164 0.816726 0.474311 0.148 Uiso 1 1 d R U . . .
C14 C 0.4169(13) 0.8481(8) 0.6561(4) 0.073(4) Uani 1 1 d . . . . .
H14 H 0.460025 0.807562 0.682741 0.088 Uiso 1 1 calc R U . . .
C15 C 0.365(2) 0.9213(10) 0.6862(7) 0.166(10) Uani 1 1 d . . . . .
H15A H 0.444807 0.949182 0.704950 0.250 Uiso 1 1 d R U . . .
H15B H 0.294712 0.902099 0.712754 0.250 Uiso 1 1 d R U . . .
H15C H 0.320860 0.961995 0.661243 0.250 Uiso 1 1 d R U . . .
C16 C 0.2925(15) 0.7988(12) 0.6265(6) 0.127(7) Uani 1 1 d . . . . .
H16A H 0.253790 0.833890 0.597176 0.191 Uiso 1 1 d R U . . .
H16B H 0.216766 0.786075 0.652623 0.191 Uiso 1 1 d R U . . .
H16C H 0.329878 0.745173 0.611668 0.191 Uiso 1 1 d R U . . .
C17 C 0.6875(11) 1.0947(6) 0.6709(3) 0.050(3) Uani 1 1 d . . . . .
C18 C 0.5644(12) 1.1335(7) 0.6910(4) 0.058(3) Uani 1 1 d . . . . .
C19 C 0.5493(13) 1.1451(7) 0.7468(4) 0.068(3) Uani 1 1 d . . . . .
H19 H 0.465367 1.170699 0.760989 0.081 Uiso 1 1 calc R U . . .
C20 C 0.6569(13) 1.1192(7) 0.7810(4) 0.064(3) Uani 1 1 d . . . . .
H20 H 0.646575 1.126738 0.818913 0.077 Uiso 1 1 calc R U . . .
C21 C 0.7780(13) 1.0828(7) 0.7611(4) 0.064(3) Uani 1 1 d . . . . .
H21 H 0.850748 1.065941 0.785576 0.076 Uiso 1 1 calc R U . . .
C22 C 0.7989(11) 1.0693(7) 0.7052(4) 0.055(3) Uani 1 1 d . . . . .
C23 C 0.4473(12) 1.1628(8) 0.6530(4) 0.068(4) Uani 1 1 d . . . . .
H23A H 0.482106 1.210400 0.630862 0.102 Uiso 1 1 d R U . . .
H23B H 0.364644 1.181543 0.674086 0.102 Uiso 1 1 d R U . . .
H23C H 0.419462 1.115199 0.629422 0.102 Uiso 1 1 d R U . . .
C24 C 0.9325(11) 1.0294(8) 0.6828(4) 0.069(3) Uani 1 1 d . . . . .
H24A H 0.907088 0.979811 0.660644 0.103 Uiso 1 1 d R U . . .
H24B H 0.994012 1.011036 0.712689 0.103 Uiso 1 1 d R U . . .
H24C H 0.983382 1.071385 0.660596 0.103 Uiso 1 1 d R U . . .
C25 C 0.4727(8) 1.0001(5) 0.4735(3) 0.0289(18) Uani 1 1 d . . . . .
H25 H 0.451464 1.045575 0.446237 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3389(9) 0.9816(6) 0.5063(3) 0.043(2) Uani 1 1 d . . . . .
H26A H 0.356161 0.932581 0.530144 0.065 Uiso 1 1 d R U . . .
H26B H 0.259941 0.968453 0.481776 0.065 Uiso 1 1 d R U . . .
H26C H 0.314546 1.031818 0.528171 0.065 Uiso 1 1 d R U . . .
C27 C 0.5258(11) 0.9203(6) 0.4446(4) 0.049(2) Uani 1 1 d . . . . .
H27A H 0.608032 0.934925 0.421964 0.073 Uiso 1 1 d R U . . .
H27B H 0.449404 0.897222 0.421849 0.073 Uiso 1 1 d R U . . .
H27C H 0.554033 0.877346 0.471374 0.073 Uiso 1 1 d R U . . .
C28 C 0.6774(8) 1.0868(5) 0.4939(3) 0.0305(18) Uani 1 1 d . . . . .
C29 C 0.6784(9) 1.1142(5) 0.4379(3) 0.0335(19) Uani 1 1 d . . . . .
C30 C 0.6740(9) 1.1356(5) 0.3912(3) 0.034(2) Uani 1 1 d . . . . .
C31 C 0.6633(10) 1.1619(5) 0.3364(3) 0.041(2) Uani 1 1 d . . . . .
C32 C 0.7549(15) 1.1274(6) 0.2972(4) 0.077(4) Uani 1 1 d . . . . .
H32 H 0.827406 1.088021 0.307149 0.092 Uiso 1 1 calc R U . . .
C33 C 0.7376(19) 1.1521(8) 0.2434(5) 0.106(6) Uani 1 1 d . . . . .
H33 H 0.799548 1.129284 0.216673 0.127 Uiso 1 1 calc R U . . .
C34 C 0.632(2) 1.2090(7) 0.2282(4) 0.099(6) Uani 1 1 d . . . . .
H34 H 0.622806 1.225297 0.191385 0.119 Uiso 1 1 calc R U . . .
C35 C 0.5431(15) 1.2416(6) 0.2660(4) 0.064(3) Uani 1 1 d . . . . .
H35 H 0.469915 1.280129 0.255476 0.077 Uiso 1 1 calc R U . . .
C36 C 0.5573(10) 1.2191(6) 0.3200(3) 0.041(2) Uani 1 1 d . . . . .
H36 H 0.494458 1.242903 0.346125 0.049 Uiso 1 1 calc R U . . .
C37 C 0.9074(9) 1.1635(8) 0.5013(4) 0.061(3) Uani 1 1 d . . . . .
H37 H 0.917490 1.134808 0.465386 0.074 Uiso 1 1 calc R U . . .
C38 C 1.0403(10) 1.1380(9) 0.5339(5) 0.084(5) Uani 1 1 d . . . . .
H38A H 1.043704 1.171392 0.567365 0.127 Uiso 1 1 d R U . . .
H38B H 1.125923 1.149721 0.512367 0.127 Uiso 1 1 d R U . . .
H38C H 1.036283 1.076924 0.542591 0.127 Uiso 1 1 d R U . . .
C39 C 0.9011(12) 1.2584(8) 0.4895(4) 0.064(3) Uani 1 1 d . . . . .
H39A H 0.816928 1.270882 0.467366 0.096 Uiso 1 1 d R U . . .
H39B H 0.987249 1.275508 0.469823 0.096 Uiso 1 1 d R U . . .
H39C H 0.895277 1.290367 0.523491 0.096 Uiso 1 1 d R U . . .
N1 N 0.7361(8) 0.8599(5) 0.5744(3) 0.046(2) Uani 1 1 d . . . . .
N2 N 0.5302(8) 0.8734(5) 0.6187(3) 0.050(2) Uani 1 1 d . . . . .
N3 N 0.7022(8) 1.0781(5) 0.6138(3) 0.0420(19) Uani 1 1 d . . . . .
N4 N 0.5846(6) 1.0310(4) 0.5109(2) 0.0278(13) Uani 1 1 d . . . . .
N5 N 0.7784(7) 1.1253(5) 0.5268(3) 0.0373(18) Uani 1 1 d . . . . .
O1 O 0.8056(7) 1.2099(5) 0.6013(2) 0.0512(17) 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
Zn1 N3 1.939(8) . ?
Zn1 N4 2.009(6) . ?
Zn1 N2 2.039(8) . ?
Zn1 N1 2.056(7) . ?
Zn1 C2 2.441(9) . ?
C1 O1 1.230(11) . ?
C1 N3 1.329(13) . ?
C1 N5 1.470(11) . ?
C2 N1 1.325(12) . ?
C2 N2 1.333(11) . ?
C2 C3 1.459(13) . ?
C3 C4 1.191(12) . ?
C4 C5 1.444(12) . ?
C5 C6 1.375(13) . ?
C5 C10 1.392(11) . ?
C6 C7 1.383(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.352(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.370(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(11) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C13 1.446(17) . ?
C11 N1 1.457(11) . ?
C11 C12 1.516(17) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9801 . ?
C12 H12B 0.9801 . ?
C12 H12C 0.9801 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.449(17) . ?
C14 N2 1.463(13) . ?
C14 C16 1.58(2) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.397(13) . ?
C17 C22 1.402(13) . ?
C17 N3 1.443(10) . ?
C18 C19 1.400(13) . ?
C18 C23 1.516(13) . ?
C19 C20 1.379(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.362(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.413(13) . ?
C21 H21 0.9500 . ?
C22 C24 1.505(13) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N4 1.480(9) . ?
C25 C27 1.522(11) . ?
C25 C26 1.522(11) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N4 1.301(10) . ?
C28 N5 1.386(10) . ?
C28 C29 1.451(11) . ?
C29 C30 1.204(11) . ?
C30 C31 1.420(11) . ?
C31 C36 1.398(13) . ?
C31 C32 1.402(12) . ?
C32 C33 1.396(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.38(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.356(16) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(12) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 N5 1.490(12) . ?
C37 C39 1.513(16) . ?
C37 C38 1.537(14) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 N4 93.3(3) . . ?
N3 Zn1 N2 128.7(3) . . ?
N4 Zn1 N2 129.8(3) . . ?
N3 Zn1 N1 126.1(3) . . ?
N4 Zn1 N1 114.2(3) . . ?
N2 Zn1 N1 66.0(3) . . ?
N3 Zn1 C2 136.3(3) . . ?
N4 Zn1 C2 128.8(3) . . ?
N2 Zn1 C2 33.1(3) . . ?
N1 Zn1 C2 32.9(3) . . ?
O1 C1 N3 127.7(9) . . ?
O1 C1 N5 115.3(9) . . ?
N3 C1 N5 116.8(8) . . ?
N1 C2 N2 114.0(8) . . ?
N1 C2 C3 123.3(8) . . ?
N2 C2 C3 122.7(9) . . ?
N1 C2 Zn1 57.4(4) . . ?
N2 C2 Zn1 56.7(5) . . ?
C3 C2 Zn1 178.3(6) . . ?
C4 C3 C2 175.3(11) . . ?
C3 C4 C5 178.3(11) . . ?
C6 C5 C10 119.0(8) . . ?
C6 C5 C4 122.4(8) . . ?
C10 C5 C4 118.6(8) . . ?
C5 C6 C7 120.7(9) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 120.7(10) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 119.4(9) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 121.2(8) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C9 118.9(9) . . ?
C5 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C13 C11 N1 113.0(9) . . ?
C13 C11 C12 100.5(12) . . ?
N1 C11 C12 109.4(8) . . ?
C13 C11 H11 111.2 . . ?
N1 C11 H11 111.2 . . ?
C12 C11 H11 111.2 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.4 . . ?
H12A C12 H12C 109.4 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.2 . . ?
C11 C13 H13B 109.0 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 110.2 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 110.8(12) . . ?
C15 C14 C16 112.1(14) . . ?
N2 C14 C16 112.1(9) . . ?
C15 C14 H14 107.2 . . ?
N2 C14 H14 107.2 . . ?
C16 C14 H14 107.2 . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.3 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 110.1 . . ?
C14 C16 H16B 109.3 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.0 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 121.6(8) . . ?
C18 C17 N3 120.3(8) . . ?
C22 C17 N3 118.1(8) . . ?
C17 C18 C19 119.4(9) . . ?
C17 C18 C23 120.6(8) . . ?
C19 C18 C23 120.0(9) . . ?
C20 C19 C18 119.6(10) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 120.7(9) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 122.2(9) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C17 C22 C21 116.5(9) . . ?
C17 C22 C24 121.0(8) . . ?
C21 C22 C24 122.5(9) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.4 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.3 . . ?
C22 C24 H24B 109.6 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 C27 109.2(6) . . ?
N4 C25 C26 108.3(6) . . ?
C27 C25 C26 111.4(7) . . ?
N4 C25 H25 109.3 . . ?
C27 C25 H25 109.3 . . ?
C26 C25 H25 109.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.6 . . ?
C25 C27 H27B 109.4 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.4 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 N5 123.9(7) . . ?
N4 C28 C29 120.7(7) . . ?
N5 C28 C29 115.4(8) . . ?
C30 C29 C28 177.5(10) . . ?
C29 C30 C31 177.8(10) . . ?
C36 C31 C32 118.8(9) . . ?
C36 C31 C30 120.8(8) . . ?
C32 C31 C30 120.4(9) . . ?
C33 C32 C31 118.8(12) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C34 C33 C32 121.4(10) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C33 119.7(10) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.7(12) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.6(9) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
N5 C37 C39 116.3(8) . . ?
N5 C37 C38 109.4(10) . . ?
C39 C37 C38 112.8(9) . . ?
N5 C37 H37 105.8 . . ?
C39 C37 H37 105.8 . . ?
C38 C37 H37 105.8 . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.7 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.3 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.6 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C2 N1 C11 124.2(8) . . ?
C2 N1 Zn1 89.7(5) . . ?
C11 N1 Zn1 146.1(6) . . ?
C2 N2 C14 123.8(8) . . ?
C2 N2 Zn1 90.2(6) . . ?
C14 N2 Zn1 145.1(7) . . ?
C1 N3 C17 115.6(8) . . ?
C1 N3 Zn1 123.0(6) . . ?
C17 N3 Zn1 121.2(7) . . ?
C28 N4 C25 119.4(6) . . ?
C28 N4 Zn1 116.2(5) . . ?
C25 N4 Zn1 123.0(5) . . ?
C28 N5 C1 124.2(7) . . ?
C28 N5 C37 118.8(6) . . ?
C1 N5 C37 116.6(7) . . ?

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
C10 C5 C6 C7 0.1(16) . . . . ?
C4 C5 C6 C7 176.7(10) . . . . ?
C5 C6 C7 C8 -1.2(18) . . . . ?
C6 C7 C8 C9 1.6(17) . . . . ?
C7 C8 C9 C10 -0.9(14) . . . . ?
C6 C5 C10 C9 0.6(13) . . . . ?
C4 C5 C10 C9 -176.2(8) . . . . ?
C8 C9 C10 C5 -0.2(13) . . . . ?
C22 C17 C18 C19 -2.1(18) . . . . ?
N3 C17 C18 C19 176.8(11) . . . . ?
C22 C17 C18 C23 178.2(11) . . . . ?
N3 C17 C18 C23 -2.9(17) . . . . ?
C17 C18 C19 C20 0.9(19) . . . . ?
C23 C18 C19 C20 -179.3(11) . . . . ?
C18 C19 C20 C21 0.3(19) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C18 C17 C22 C21 1.9(17) . . . . ?
N3 C17 C22 C21 -177.0(10) . . . . ?
C18 C17 C22 C24 -178.5(11) . . . . ?
N3 C17 C22 C24 2.5(17) . . . . ?
C20 C21 C22 C17 -0.6(18) . . . . ?
C20 C21 C22 C24 179.8(12) . . . . ?
C36 C31 C32 C33 0.5(16) . . . . ?
C30 C31 C32 C33 177.4(11) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C33 C34 C35 C36 1(2) . . . . ?
C34 C35 C36 C31 -0.6(16) . . . . ?
C32 C31 C36 C35 -0.1(13) . . . . ?
C30 C31 C36 C35 -177.0(8) . . . . ?
N2 C2 N1 C11 -178.2(8) . . . . ?
C3 C2 N1 C11 3.6(14) . . . . ?
Zn1 C2 N1 C11 -178.3(10) . . . . ?
N2 C2 N1 Zn1 0.1(8) . . . . ?
C3 C2 N1 Zn1 -178.1(8) . . . . ?
C13 C11 N1 C2 82.2(12) . . . . ?
C12 C11 N1 C2 -166.7(13) . . . . ?
C13 C11 N1 Zn1 -94.7(14) . . . . ?
C12 C11 N1 Zn1 16.3(18) . . . . ?
N1 C2 N2 C14 -171.9(9) . . . . ?
C3 C2 N2 C14 6.3(15) . . . . ?
Zn1 C2 N2 C14 -171.8(11) . . . . ?
N1 C2 N2 Zn1 -0.1(8) . . . . ?
C3 C2 N2 Zn1 178.1(8) . . . . ?
C15 C14 N2 C2 151.1(13) . . . . ?
C16 C14 N2 C2 -82.8(12) . . . . ?
C15 C14 N2 Zn1 -14.5(19) . . . . ?
C16 C14 N2 Zn1 111.6(14) . . . . ?
O1 C1 N3 C17 3.4(12) . . . . ?
N5 C1 N3 C17 178.5(7) . . . . ?
O1 C1 N3 Zn1 178.5(6) . . . . ?
N5 C1 N3 Zn1 -6.4(9) . . . . ?
C18 C17 N3 C1 88.7(12) . . . . ?
C22 C17 N3 C1 -92.4(11) . . . . ?
C18 C17 N3 Zn1 -86.5(11) . . . . ?
C22 C17 N3 Zn1 92.4(11) . . . . ?
N5 C28 N4 C25 174.3(7) . . . . ?
C29 C28 N4 C25 -4.5(10) . . . . ?
N5 C28 N4 Zn1 -18.4(9) . . . . ?
C29 C28 N4 Zn1 162.9(6) . . . . ?
C27 C25 N4 C28 91.2(8) . . . . ?
C26 C25 N4 C28 -147.4(7) . . . . ?
C27 C25 N4 Zn1 -75.3(8) . . . . ?
C26 C25 N4 Zn1 46.2(8) . . . . ?
N4 C28 N5 C1 -29.2(12) . . . . ?
C29 C28 N5 C1 149.6(8) . . . . ?
N4 C28 N5 C37 159.2(8) . . . . ?
C29 C28 N5 C37 -22.0(11) . . . . ?
O1 C1 N5 C28 -140.5(8) . . . . ?
N3 C1 N5 C28 43.8(11) . . . . ?
O1 C1 N5 C37 31.3(11) . . . . ?
N3 C1 N5 C37 -144.4(8) . . . . ?
C39 C37 N5 C28 95.2(10) . . . . ?
C38 C37 N5 C28 -135.5(8) . . . . ?
C39 C37 N5 C1 -77.0(10) . . . . ?
C38 C37 N5 C1 52.3(11) . . . . ?

_refine_diff_density_max         1.385
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1554608'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H29 N3 O'
_chemical_formula_sum            'C24 H29 N3 O'
_chemical_formula_weight         375.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.241(2)
_cell_length_b                   9.865(2)
_cell_length_c                   19.417(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.000(3)
_cell_angle_gamma                90
_cell_volume                     2147.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    1021
_cell_measurement_theta_min      2.317
_cell_measurement_theta_max      19.284

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      290(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13445
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.681
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             3777
_reflns_number_gt                1989
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0743P)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     SHELXL
_refine_ls_extinction_coef       0.0057(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3777
_refine_ls_number_parameters     260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1517
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.948
_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
N1 N 0.71652(16) 0.2123(2) 0.61503(10) 0.0569(6) Uani 1 1 d . . . . .
N2 N 0.91393(16) 0.1976(2) 0.62434(9) 0.0463(6) Uani 1 1 d . . . . .
N3 N 0.67436(16) 0.2898(2) 0.50420(10) 0.0533(6) Uani 1 1 d . . . . .
O1 O 0.80968(14) 0.1553(2) 0.72054(9) 0.0627(6) Uani 1 1 d . . . . .
C1 C 0.8120(2) 0.1844(3) 0.65997(14) 0.0535(7) Uani 1 1 d . . . . .
C2 C 0.88571(19) 0.2392(3) 0.55578(11) 0.0436(6) Uani 1 1 d . . . . .
C3 C 0.7527(2) 0.2530(3) 0.55025(12) 0.0467(7) Uani 1 1 d . . . . .
C4 C 0.5923(2) 0.2081(3) 0.63274(13) 0.0629(8) Uani 1 1 d . . . . .
H4 H 0.5428 0.2333 0.5912 0.076 Uiso 1 1 calc R U . . .
C5 C 0.5569(3) 0.0670(4) 0.6522(2) 0.1060(13) Uani 1 1 d . . . . .
H5A H 0.5725 0.0055 0.6156 0.159 Uiso 1 1 calc R U . . .
H5B H 0.4734 0.0653 0.6598 0.159 Uiso 1 1 calc R U . . .
H5C H 0.6022 0.0400 0.6937 0.159 Uiso 1 1 calc R U . . .
C6 C 0.5687(2) 0.3091(3) 0.68735(16) 0.0818(10) Uani 1 1 d . . . . .
H6A H 0.6120 0.2840 0.7298 0.123 Uiso 1 1 calc R U . . .
H6B H 0.4849 0.3111 0.6940 0.123 Uiso 1 1 calc R U . . .
H6C H 0.5941 0.3973 0.6734 0.123 Uiso 1 1 calc R U . . .
C7 C 0.7004(2) 0.3412(3) 0.43647(12) 0.0547(7) Uani 1 1 d . . . . .
H7 H 0.7735 0.3956 0.4410 0.066 Uiso 1 1 calc R U . . .
C8 C 0.7171(2) 0.2263(3) 0.38689(14) 0.0711(9) Uani 1 1 d . . . . .
H8A H 0.7797 0.1678 0.4054 0.107 Uiso 1 1 calc R U . . .
H8B H 0.7380 0.2622 0.3434 0.107 Uiso 1 1 calc R U . . .
H8C H 0.6443 0.1756 0.3803 0.107 Uiso 1 1 calc R U . . .
C9 C 0.5977(2) 0.4299(4) 0.40944(16) 0.0869(11) Uani 1 1 d . . . . .
H9A H 0.5270 0.3758 0.4021 0.130 Uiso 1 1 calc R U . . .
H9B H 0.6164 0.4705 0.3666 0.130 Uiso 1 1 calc R U . . .
H9C H 0.5845 0.4998 0.4425 0.130 Uiso 1 1 calc R U . . .
C10 C 1.0289(2) 0.1847(3) 0.66053(12) 0.0466(7) Uani 1 1 d . . . . .
C11 C 1.0662(2) 0.0558(3) 0.68212(12) 0.0509(7) Uani 1 1 d . . . . .
C12 C 1.1753(2) 0.0468(4) 0.71970(13) 0.0657(8) Uani 1 1 d . . . . .
H12 H 1.2024 -0.0374 0.7355 0.079 Uiso 1 1 calc R U . . .
C13 C 1.2439(3) 0.1588(4) 0.73401(14) 0.0739(10) Uani 1 1 d . . . . .
H13 H 1.3170 0.1497 0.7591 0.089 Uiso 1 1 calc R U . . .
C14 C 1.2061(2) 0.2848(4) 0.71184(14) 0.0640(8) Uani 1 1 d . . . . .
H14 H 1.2541 0.3601 0.7216 0.077 Uiso 1 1 calc R U . . .
C15 C 1.0965(2) 0.3005(3) 0.67497(12) 0.0509(7) Uani 1 1 d . . . . .
C16 C 0.9931(2) -0.0675(3) 0.66538(13) 0.0653(8) Uani 1 1 d . . . . .
H16A H 1.0360 -0.1465 0.6819 0.098 Uiso 1 1 calc R U . . .
H16B H 0.9769 -0.0739 0.6163 0.098 Uiso 1 1 calc R U . . .
H16C H 0.9192 -0.0614 0.6872 0.098 Uiso 1 1 calc R U . . .
C17 C 1.0541(2) 0.4390(3) 0.65309(14) 0.0652(8) Uani 1 1 d . . . . .
H17A H 1.0620 0.4502 0.6045 0.098 Uiso 1 1 calc R U . . .
H17B H 1.1012 0.5063 0.6782 0.098 Uiso 1 1 calc R U . . .
H17C H 0.9719 0.4493 0.6626 0.098 Uiso 1 1 calc R U . . .
C18 C 0.95870(19) 0.2603(3) 0.50564(12) 0.0487(7) Uani 1 1 d . . . . .
H18 H 0.9203 0.2931 0.4650 0.058 Uiso 1 1 calc R U . . .
C19 C 1.0877(2) 0.2420(3) 0.50185(11) 0.0444(6) Uani 1 1 d . . . . .
C20 C 1.1506(2) 0.3419(3) 0.46973(14) 0.0622(8) Uani 1 1 d . . . . .
H20 H 1.1111 0.4198 0.4537 0.075 Uiso 1 1 calc R U . . .
C21 C 1.2701(3) 0.3277(3) 0.46111(16) 0.0763(9) Uani 1 1 d . . . . .
H21 H 1.3109 0.3966 0.4401 0.092 Uiso 1 1 calc R U . . .
C22 C 1.3295(2) 0.2128(3) 0.48332(15) 0.0705(9) Uani 1 1 d . . . . .
H22 H 1.4105 0.2033 0.4774 0.085 Uiso 1 1 calc R U . . .
C23 C 1.2688(2) 0.1126(3) 0.51418(14) 0.0643(8) Uani 1 1 d . . . . .
H23 H 1.3086 0.0343 0.5293 0.077 Uiso 1 1 calc R U . . .
C24 C 1.1488(2) 0.1266(3) 0.52322(12) 0.0536(7) Uani 1 1 d . . . . .
H24 H 1.1084 0.0571 0.5440 0.064 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
N1 C1 1.363(3) . ?
N1 C3 1.407(3) . ?
N1 C4 1.462(3) . ?
N2 C1 1.385(3) . ?
N2 C2 1.408(3) . ?
N2 C10 1.433(3) . ?
N3 C3 1.263(3) . ?
N3 C7 1.458(3) . ?
O1 C1 1.213(3) . ?
C2 C18 1.332(3) . ?
C2 C3 1.498(3) . ?
C4 C6 1.492(4) . ?
C4 C5 1.503(4) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.507(4) . ?
C7 C9 1.514(3) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C15 1.389(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.385(3) . ?
C11 C16 1.492(4) . ?
C12 C13 1.365(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.373(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(3) . ?
C14 H14 0.9300 . ?
C15 C17 1.499(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.468(3) . ?
C18 H18 0.9300 . ?
C19 C24 1.379(3) . ?
C19 C20 1.386(3) . ?
C20 C21 1.372(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.364(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(3) . ?
C23 H23 0.9300 . ?
C24 H24 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
C1 N1 C3 111.46(19) . . ?
C1 N1 C4 124.5(2) . . ?
C3 N1 C4 123.97(19) . . ?
C1 N2 C2 111.09(19) . . ?
C1 N2 C10 119.73(19) . . ?
C2 N2 C10 128.71(18) . . ?
C3 N3 C7 124.3(2) . . ?
O1 C1 N1 126.8(2) . . ?
O1 C1 N2 125.5(2) . . ?
N1 C1 N2 107.7(2) . . ?
C18 C2 N2 128.8(2) . . ?
C18 C2 C3 126.6(2) . . ?
N2 C2 C3 104.61(18) . . ?
N3 C3 N1 118.9(2) . . ?
N3 C3 C2 136.0(2) . . ?
N1 C3 C2 105.02(18) . . ?
N1 C4 C6 111.6(2) . . ?
N1 C4 C5 111.1(2) . . ?
C6 C4 C5 112.1(3) . . ?
N1 C4 H4 107.3 . . ?
C6 C4 H4 107.3 . . ?
C5 C4 H4 107.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 110.9(2) . . ?
N3 C7 C9 108.5(2) . . ?
C8 C7 C9 109.8(2) . . ?
N3 C7 H7 109.2 . . ?
C8 C7 H7 109.2 . . ?
C9 C7 H7 109.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 122.7(2) . . ?
C15 C10 N2 119.2(2) . . ?
C11 C10 N2 118.1(2) . . ?
C12 C11 C10 117.0(3) . . ?
C12 C11 C16 121.1(3) . . ?
C10 C11 C16 121.9(2) . . ?
C13 C12 C11 121.5(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 117.7(3) . . ?
C14 C15 C17 120.0(3) . . ?
C10 C15 C17 122.2(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C18 C19 132.7(2) . . ?
C2 C18 H18 113.7 . . ?
C19 C18 H18 113.7 . . ?
C24 C19 C20 117.6(2) . . ?
C24 C19 C18 124.0(2) . . ?
C20 C19 C18 118.2(2) . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 121.0(2) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 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
C3 N1 C1 O1 175.1(3) . . . . ?
C4 N1 C1 O1 -1.6(5) . . . . ?
C3 N1 C1 N2 -3.9(3) . . . . ?
C4 N1 C1 N2 179.4(2) . . . . ?
C2 N2 C1 O1 -176.9(3) . . . . ?
C10 N2 C1 O1 -4.1(4) . . . . ?
C2 N2 C1 N1 2.1(3) . . . . ?
C10 N2 C1 N1 175.0(2) . . . . ?
C1 N2 C2 C18 -178.7(3) . . . . ?
C10 N2 C2 C18 9.3(4) . . . . ?
C1 N2 C2 C3 0.3(3) . . . . ?
C10 N2 C2 C3 -171.7(2) . . . . ?
C7 N3 C3 N1 176.5(2) . . . . ?
C7 N3 C3 C2 -3.6(5) . . . . ?
C1 N1 C3 N3 -176.0(2) . . . . ?
C4 N1 C3 N3 0.7(4) . . . . ?
C1 N1 C3 C2 4.0(3) . . . . ?
C4 N1 C3 C2 -179.2(2) . . . . ?
C18 C2 C3 N3 -3.4(5) . . . . ?
N2 C2 C3 N3 177.5(3) . . . . ?
C18 C2 C3 N1 176.5(3) . . . . ?
N2 C2 C3 N1 -2.6(3) . . . . ?
C1 N1 C4 C6 62.2(4) . . . . ?
C3 N1 C4 C6 -114.1(3) . . . . ?
C1 N1 C4 C5 -63.7(4) . . . . ?
C3 N1 C4 C5 120.0(3) . . . . ?
C3 N3 C7 C8 84.3(3) . . . . ?
C3 N3 C7 C9 -154.9(3) . . . . ?
C1 N2 C10 C15 -104.8(3) . . . . ?
C2 N2 C10 C15 66.6(3) . . . . ?
C1 N2 C10 C11 72.8(3) . . . . ?
C2 N2 C10 C11 -115.8(3) . . . . ?
C15 C10 C11 C12 0.4(3) . . . . ?
N2 C10 C11 C12 -177.16(19) . . . . ?
C15 C10 C11 C16 -179.2(2) . . . . ?
N2 C10 C11 C16 3.2(3) . . . . ?
C10 C11 C12 C13 -1.0(4) . . . . ?
C16 C11 C12 C13 178.6(2) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C13 C14 C15 C10 -1.2(4) . . . . ?
C13 C14 C15 C17 177.9(2) . . . . ?
C11 C10 C15 C14 0.7(4) . . . . ?
N2 C10 C15 C14 178.2(2) . . . . ?
C11 C10 C15 C17 -178.4(2) . . . . ?
N2 C10 C15 C17 -0.9(3) . . . . ?
N2 C2 C18 C19 3.8(5) . . . . ?
C3 C2 C18 C19 -175.1(3) . . . . ?
C2 C18 C19 C24 47.8(4) . . . . ?
C2 C18 C19 C20 -137.7(3) . . . . ?
C24 C19 C20 C21 -1.6(4) . . . . ?
C18 C19 C20 C21 -176.5(3) . . . . ?
C19 C20 C21 C22 1.0(5) . . . . ?
C20 C21 C22 C23 -0.1(5) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C20 C19 C24 C23 1.4(4) . . . . ?
C18 C19 C24 C23 175.9(2) . . . . ?
C22 C23 C24 C19 -0.5(4) . . . . ?

_refine_diff_density_max         0.178
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.038

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1554604'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-09-04 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            'C34 H48 N4 Zn2'
_chemical_formula_weight         643.50

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.1553(4)
_cell_length_b                   13.1015(6)
_cell_length_c                   15.1781(14)
_cell_angle_alpha                75.6480(10)
_cell_angle_beta                 73.4920(10)
_cell_angle_gamma                78.631(2)
_cell_volume                     1675.26(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    31869
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.72

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.459
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54060
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.342
_diffrn_reflns_theta_max         28.761
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8682
_reflns_number_gt                7668
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker ApexII'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (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)+(0.0267P)²+0.7263P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8682
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0601
_refine_ls_wR_factor_gt          0.0572
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.003
_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 -0.09725(2) -0.30735(2) 0.74146(2) 0.01051(4) Uani 1 1 d . . . . .
Zn2 Zn -0.39748(2) -0.33651(2) 0.71575(2) 0.01158(4) Uani 1 1 d . . . . .
C1 C -0.56502(14) -0.25261(10) 0.88794(9) 0.0148(2) Uani 1 1 d . . . . .
H1 H -0.567771 -0.201174 0.925726 0.018 Uiso 1 1 calc R U . . .
C2 C -0.55817(18) -0.36335(11) 0.95022(10) 0.0245(3) Uani 1 1 d . . . . .
H2A H -0.552194 -0.415150 0.913879 0.037 Uiso 1 1 d R U . . .
H2B H -0.648994 -0.367147 1.001044 0.037 Uiso 1 1 d R U . . .
H2C H -0.469020 -0.377564 0.974973 0.037 Uiso 1 1 d R U . . .
C3 C -0.70973(16) -0.22399(13) 0.85079(10) 0.0232(3) Uani 1 1 d . . . . .
H3A H -0.713581 -0.152570 0.814600 0.035 Uiso 1 1 d R U . . .
H3B H -0.799003 -0.229316 0.902616 0.035 Uiso 1 1 d R U . . .
H3C H -0.707497 -0.272192 0.811846 0.035 Uiso 1 1 d R U . . .
C4 C -0.14265(14) -0.06074(9) 0.69736(9) 0.0125(2) Uani 1 1 d . . . . .
H4 H -0.175591 -0.016009 0.744442 0.015 Uiso 1 1 calc R U . . .
C5 C 0.03136(15) -0.08951(11) 0.67649(11) 0.0205(3) Uani 1 1 d . . . . .
H5A H 0.060692 -0.126032 0.733327 0.031 Uiso 1 1 d R U . . .
H5B H 0.078830 -0.025814 0.651375 0.031 Uiso 1 1 d R U . . .
H5C H 0.064344 -0.134816 0.631558 0.031 Uiso 1 1 d R U . . .
C6 C -0.19208(17) 0.00072(11) 0.60846(10) 0.0219(3) Uani 1 1 d . . . . .
H6A H -0.157475 -0.041698 0.561247 0.033 Uiso 1 1 d R U . . .
H6B H -0.147584 0.065731 0.585810 0.033 Uiso 1 1 d R U . . .
H6C H -0.302146 0.016731 0.622490 0.033 Uiso 1 1 d R U . . .
C7 C -0.35645(14) -0.15815(9) 0.78600(8) 0.0107(2) Uani 1 1 d . . . . .
C8 C -0.44121(14) -0.06079(10) 0.81525(8) 0.0129(2) Uani 1 1 d . . . . .
C9 C -0.51226(14) 0.01920(10) 0.83880(8) 0.0137(2) Uani 1 1 d . . . . .
C10 C -0.59565(14) 0.11535(10) 0.86831(9) 0.0130(2) Uani 1 1 d . . . . .
C11 C -0.60837(15) 0.21019(10) 0.80235(9) 0.0166(2) Uani 1 1 d . . . . .
H11 H -0.563444 0.211270 0.738993 0.020 Uiso 1 1 calc R U . . .
C12 C -0.68801(17) 0.30297(11) 0.83117(10) 0.0213(3) Uani 1 1 d . . . . .
H12 H -0.697217 0.365805 0.787043 0.026 Uiso 1 1 calc R U . . .
C13 C -0.75373(18) 0.30182(12) 0.92572(11) 0.0254(3) Uani 1 1 d . . . . .
H13 H -0.806284 0.364026 0.945000 0.030 Uiso 1 1 calc R U . . .
C14 C -0.74110(18) 0.20782(12) 0.99164(10) 0.0255(3) Uani 1 1 d . . . . .
H14 H -0.785212 0.207387 1.054977 0.031 Uiso 1 1 calc R U . . .
C15 C -0.66296(16) 0.11444(11) 0.96353(9) 0.0188(3) Uani 1 1 d . . . . .
H15 H -0.655451 0.051573 1.007846 0.023 Uiso 1 1 calc R U . . .
C16 C -0.01361(15) -0.39812(10) 0.84622(9) 0.0151(2) Uani 1 1 d . . . . .
H16A H 0.092475 -0.426511 0.821695 0.018 Uiso 1 1 calc R U . . .
H16B H -0.014934 -0.355035 0.890073 0.018 Uiso 1 1 calc R U . . .
C17 C -0.10615(17) -0.49064(12) 0.89843(10) 0.0229(3) Uani 1 1 d . . . . .
H17A H -0.212129 -0.463006 0.920509 0.034 Uiso 1 1 d R U . . .
H17B H -0.066012 -0.529896 0.950864 0.034 Uiso 1 1 d R U . . .
H17C H -0.098142 -0.536798 0.856557 0.034 Uiso 1 1 d R U . . .
C18 C -0.46393(18) -0.47544(11) 0.73017(10) 0.0225(3) Uani 1 1 d . . . . .
H18A H -0.424887 -0.525662 0.779712 0.027 Uiso 1 1 calc R U . . .
H18B H -0.575332 -0.467772 0.749824 0.027 Uiso 1 1 calc R U . . .
C19 C -0.41076(17) -0.52152(11) 0.64127(10) 0.0222(3) Uani 1 1 d . . . . .
H19A H -0.451849 -0.473699 0.592296 0.033 Uiso 1 1 d R U . . .
H19B H -0.446442 -0.589090 0.653870 0.033 Uiso 1 1 d R U . . .
H19C H -0.300458 -0.530677 0.621790 0.033 Uiso 1 1 d R U . . .
C20 C 0.06169(14) -0.40790(10) 0.57775(9) 0.0150(2) Uani 1 1 d . . . . .
H20 H 0.057684 -0.415263 0.515810 0.018 Uiso 1 1 calc R U . . .
C21 C 0.20214(15) -0.35519(12) 0.56551(11) 0.0232(3) Uani 1 1 d . . . . .
H21A H 0.194272 -0.286771 0.524335 0.035 Uiso 1 1 d R U . . .
H21B H 0.293282 -0.398928 0.538997 0.035 Uiso 1 1 d R U . . .
H21C H 0.207469 -0.346620 0.625482 0.035 Uiso 1 1 d R U . . .
C22 C 0.07271(17) -0.51850(11) 0.64014(10) 0.0227(3) Uani 1 1 d . . . . .
H22A H 0.079673 -0.513015 0.700687 0.034 Uiso 1 1 d R U . . .
H22B H 0.162613 -0.562059 0.611983 0.034 Uiso 1 1 d R U . . .
H22C H -0.017125 -0.550061 0.647091 0.034 Uiso 1 1 d R U . . .
C23 C -0.39904(14) -0.17357(10) 0.52783(8) 0.0131(2) Uani 1 1 d . . . . .
H23 H -0.336699 -0.118299 0.488638 0.016 Uiso 1 1 calc R U . . .
C24 C -0.44264(16) -0.23054(12) 0.46433(10) 0.0219(3) Uani 1 1 d . . . . .
H24A H -0.350930 -0.260848 0.424893 0.033 Uiso 1 1 d R U . . .
H24B H -0.502719 -0.180536 0.425969 0.033 Uiso 1 1 d R U . . .
H24C H -0.501641 -0.285999 0.502247 0.033 Uiso 1 1 d R U . . .
C25 C -0.54343(15) -0.12184(11) 0.58860(9) 0.0186(3) Uani 1 1 d . . . . .
H25A H -0.604223 -0.175661 0.628052 0.028 Uiso 1 1 d R U . . .
H25B H -0.602247 -0.072510 0.549079 0.028 Uiso 1 1 d R U . . .
H25C H -0.514779 -0.084711 0.626954 0.028 Uiso 1 1 d R U . . .
C26 C -0.16314(14) -0.28021(9) 0.55814(8) 0.0107(2) Uani 1 1 d . . . . .
C27 C -0.08826(14) -0.24752(10) 0.45956(9) 0.0129(2) Uani 1 1 d . . . . .
C28 C -0.03088(14) -0.22060(10) 0.37758(9) 0.0139(2) Uani 1 1 d . . . . .
C29 C 0.03233(14) -0.19009(10) 0.27832(8) 0.0135(2) Uani 1 1 d . . . . .
C30 C 0.18503(16) -0.22679(11) 0.23764(9) 0.0188(3) Uani 1 1 d . . . . .
H30 H 0.247114 -0.270063 0.275116 0.023 Uiso 1 1 calc R U . . .
C31 C 0.24376(16) -0.19857(12) 0.14138(9) 0.0219(3) Uani 1 1 d . . . . .
H31 H 0.344937 -0.223498 0.114254 0.026 Uiso 1 1 calc R U . . .
C32 C 0.15155(17) -0.13314(13) 0.08552(9) 0.0240(3) Uani 1 1 d . . . . .
H32 H 0.191424 -0.113958 0.021064 0.029 Uiso 1 1 calc R U . . .
C33 C 0.00014(17) -0.09623(13) 0.12544(10) 0.0257(3) Uani 1 1 d . . . . .
H33 H -0.061141 -0.052496 0.087671 0.031 Uiso 1 1 calc R U . . .
C34 C -0.05993(15) -0.12438(12) 0.22143(9) 0.0197(3) Uani 1 1 d . . . . .
H34 H -0.161450 -0.099643 0.248048 0.024 Uiso 1 1 calc R U . . .
N1 N -0.42400(12) -0.24648(8) 0.80990(7) 0.01200(19) Uani 1 1 d . . . . .
N2 N -0.21240(12) -0.15963(8) 0.73609(7) 0.01085(19) Uani 1 1 d . . . . .
N3 N -0.08264(12) -0.34308(8) 0.61797(7) 0.01131(19) Uani 1 1 d . . . . .
N4 N -0.31027(12) -0.24821(8) 0.58972(7) 0.01072(19) 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
Zn1 C16 1.9809(12) . ?
Zn1 N3 2.0045(10) . ?
Zn1 N2 2.0075(10) . ?
Zn1 Zn2 2.9919(2) . ?
Zn2 C18 1.9734(13) . ?
Zn2 N1 2.0045(10) . ?
Zn2 N4 2.0085(10) . ?
C1 N1 1.4836(15) . ?
C1 C2 1.5234(18) . ?
C1 C3 1.5289(19) . ?
C4 N2 1.4721(15) . ?
C4 C5 1.5219(17) . ?
C4 C6 1.5293(18) . ?
C7 N2 1.3203(15) . ?
C7 N1 1.3416(15) . ?
C7 C8 1.4563(16) . ?
C8 C9 1.1975(18) . ?
C9 C10 1.4410(17) . ?
C10 C11 1.3973(17) . ?
C10 C15 1.3988(17) . ?
C11 C12 1.3904(18) . ?
C12 C13 1.387(2) . ?
C13 C14 1.389(2) . ?
C14 C15 1.3896(19) . ?
C16 C17 1.5370(19) . ?
C18 C19 1.5287(19) . ?
C20 N3 1.4819(15) . ?
C20 C21 1.5217(19) . ?
C20 C22 1.5242(19) . ?
C23 N4 1.4712(15) . ?
C23 C25 1.5237(17) . ?
C23 C24 1.5291(18) . ?
C26 N4 1.3153(15) . ?
C26 N3 1.3479(15) . ?
C26 C27 1.4516(16) . ?
C27 C28 1.1969(18) . ?
C28 C29 1.4359(17) . ?
C29 C30 1.3995(18) . ?
C29 C34 1.3998(18) . ?
C30 C31 1.3873(18) . ?
C31 C32 1.388(2) . ?
C32 C33 1.388(2) . ?
C33 C34 1.3854(19) . ?

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
C16 Zn1 N3 127.23(5) . . ?
C16 Zn1 N2 127.24(5) . . ?
N3 Zn1 N2 105.53(4) . . ?
C16 Zn1 Zn2 120.93(4) . . ?
N3 Zn1 Zn2 65.80(3) . . ?
N2 Zn1 Zn2 78.26(3) . . ?
C18 Zn2 N1 130.78(5) . . ?
C18 Zn2 N4 122.49(5) . . ?
N1 Zn2 N4 106.24(4) . . ?
C18 Zn2 Zn1 124.76(5) . . ?
N1 Zn2 Zn1 67.44(3) . . ?
N4 Zn2 Zn1 79.43(3) . . ?
N1 C1 C2 109.46(10) . . ?
N1 C1 C3 111.20(10) . . ?
C2 C1 C3 111.45(12) . . ?
N2 C4 C5 108.32(10) . . ?
N2 C4 C6 111.17(10) . . ?
C5 C4 C6 110.57(11) . . ?
N2 C7 N1 119.86(11) . . ?
N2 C7 C8 119.89(11) . . ?
N1 C7 C8 120.25(11) . . ?
C9 C8 C7 179.22(14) . . ?
C8 C9 C10 178.84(14) . . ?
C11 C10 C15 119.58(11) . . ?
C11 C10 C9 120.36(11) . . ?
C15 C10 C9 120.06(11) . . ?
C12 C11 C10 120.18(12) . . ?
C13 C12 C11 120.02(13) . . ?
C12 C13 C14 120.04(13) . . ?
C13 C14 C15 120.41(13) . . ?
C14 C15 C10 119.75(13) . . ?
C17 C16 Zn1 112.13(9) . . ?
C19 C18 Zn2 114.37(9) . . ?
N3 C20 C21 111.66(10) . . ?
N3 C20 C22 109.38(11) . . ?
C21 C20 C22 110.99(11) . . ?
N4 C23 C25 108.54(10) . . ?
N4 C23 C24 111.16(10) . . ?
C25 C23 C24 110.12(11) . . ?
N4 C26 N3 119.53(11) . . ?
N4 C26 C27 120.08(11) . . ?
N3 C26 C27 120.40(11) . . ?
C28 C27 C26 177.88(13) . . ?
C27 C28 C29 177.34(14) . . ?
C30 C29 C34 119.61(12) . . ?
C30 C29 C28 120.53(12) . . ?
C34 C29 C28 119.85(11) . . ?
C31 C30 C29 119.97(13) . . ?
C30 C31 C32 120.03(13) . . ?
C33 C32 C31 120.30(13) . . ?
C34 C33 C32 120.15(13) . . ?
C33 C34 C29 119.94(13) . . ?
C7 N1 C1 118.09(10) . . ?
C7 N1 Zn2 120.51(8) . . ?
C1 N1 Zn2 116.50(8) . . ?
C7 N2 C4 120.91(10) . . ?
C7 N2 Zn1 112.76(8) . . ?
C4 N2 Zn1 125.35(8) . . ?
C26 N3 C20 117.67(10) . . ?
C26 N3 Zn1 120.93(8) . . ?
C20 N3 Zn1 116.23(8) . . ?
C26 N4 C23 120.94(10) . . ?
C26 N4 Zn2 111.53(8) . . ?
C23 N4 Zn2 126.16(8) . . ?

_refine_diff_density_max         0.368
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.067

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1554605'
_audit_update_record             
;
2017-06-07 deposited with the CCDC.
2017-09-04 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            'C59 H76 N9 Zn2'
_chemical_formula_weight         1042.02

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'
Zn Zn 0.2839 1.4301 '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                   36.640(10)
_cell_length_b                   9.4509(10)
_cell_length_c                   34.379(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.993(11)
_cell_angle_gamma                90
_cell_volume                     11758(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6894
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.12

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             4424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.859
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            174358
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.227
_diffrn_reflns_theta_max         28.818
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15284
_reflns_number_gt                11589
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker ApexII'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (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)+(0.0555P)²+71.1493P] 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         15284
_refine_ls_number_parameters     647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1561
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.10908(2) 0.24070(3) 0.07820(2) 0.01292(8) Uani 1 1 d . . . . .
Zn2 Zn 0.13780(2) 0.23804(3) 0.17342(2) 0.01275(8) Uani 1 1 d . . . . .
C1 C 0.18147(7) 0.2244(3) 0.11387(8) 0.0152(5) Uani 1 1 d . . . . .
C2 C 0.21993(8) 0.2133(3) 0.10873(9) 0.0209(6) Uani 1 1 d . . . . .
C3 C 0.25206(8) 0.2044(3) 0.10654(9) 0.0220(6) Uani 1 1 d . . . . .
C4 C 0.29106(8) 0.1938(3) 0.10667(9) 0.0206(6) Uani 1 1 d . . . . .
C5 C 0.30564(9) 0.1782(4) 0.07174(10) 0.0302(7) Uani 1 1 d . . . . .
H5 H 0.289922 0.174439 0.047745 0.036 Uiso 1 1 calc R U . . .
C6 C 0.34354(10) 0.1684(5) 0.07283(11) 0.0370(9) Uani 1 1 d . . . . .
H6 H 0.353231 0.158778 0.049529 0.044 Uiso 1 1 calc R U . . .
C7 C 0.36678(9) 0.1730(4) 0.10821(11) 0.0348(8) Uani 1 1 d . . . . .
H7 H 0.392166 0.165319 0.108834 0.042 Uiso 1 1 calc R U . . .
C8 C 0.35258(9) 0.1889(4) 0.14300(11) 0.0333(8) Uani 1 1 d . . . . .
H8 H 0.368448 0.192446 0.166904 0.040 Uiso 1 1 calc R U . . .
C9 C 0.31490(8) 0.1996(4) 0.14224(9) 0.0255(7) Uani 1 1 d . . . . .
H9 H 0.305454 0.210665 0.165633 0.031 Uiso 1 1 calc R U . . .
C10 C 0.17633(8) 0.4404(3) 0.07543(8) 0.0198(6) Uani 1 1 d . . . . .
H10 H 0.202048 0.451351 0.088123 0.024 Uiso 1 1 calc R U . . .
C11 C 0.17603(10) 0.4114(4) 0.03170(10) 0.0324(8) Uani 1 1 d . . . . .
H11A H 0.189818 0.326847 0.028671 0.049 Uiso 1 1 calc R U . . .
H11B H 0.187075 0.489714 0.020064 0.049 Uiso 1 1 calc R U . . .
H11C H 0.151008 0.399516 0.018854 0.049 Uiso 1 1 calc R U . . .
C12 C 0.15584(10) 0.5762(3) 0.08101(11) 0.0307(7) Uani 1 1 d . . . . .
H12A H 0.130235 0.565386 0.070087 0.046 Uiso 1 1 calc R U . . .
H12B H 0.166290 0.652341 0.067883 0.046 Uiso 1 1 calc R U . . .
H12C H 0.158004 0.597117 0.108607 0.046 Uiso 1 1 calc R U . . .
C13 C 0.18850(8) 0.0039(3) 0.14962(9) 0.0203(6) Uani 1 1 d . . . . .
H13 H 0.202949 -0.019704 0.128809 0.024 Uiso 1 1 calc R U . . .
C14 C 0.21516(9) 0.0181(4) 0.18809(10) 0.0271(7) Uani 1 1 d . . . . .
H14A H 0.231494 0.096421 0.186277 0.041 Uiso 1 1 calc R U . . .
H14B H 0.229339 -0.067264 0.192948 0.041 Uiso 1 1 calc R U . . .
H14C H 0.201457 0.034106 0.209311 0.041 Uiso 1 1 calc R U . . .
C15 C 0.16085(9) -0.1146(3) 0.15177(10) 0.0274(7) Uani 1 1 d . . . . .
H15A H 0.145172 -0.090679 0.170699 0.041 Uiso 1 1 calc R U . . .
H15B H 0.173846 -0.200749 0.159581 0.041 Uiso 1 1 calc R U . . .
H15C H 0.146068 -0.127275 0.126382 0.041 Uiso 1 1 calc R U . . .
C16 C 0.06418(7) 0.2587(3) 0.13652(8) 0.0156(5) Uani 1 1 d . . . . .
C17 C 0.02596(8) 0.2775(3) 0.14185(8) 0.0199(6) Uani 1 1 d . . . . .
C18 C -0.00594(8) 0.2937(3) 0.14377(9) 0.0209(6) Uani 1 1 d . . . . .
C19 C -0.04495(8) 0.3103(3) 0.14322(9) 0.0198(6) Uani 1 1 d . . . . .
C20 C -0.05922(9) 0.3458(5) 0.17724(10) 0.0346(8) Uani 1 1 d . . . . .
H20 H -0.043380 0.360129 0.200814 0.042 Uiso 1 1 calc R U . . .
C21 C -0.09692(10) 0.3596(5) 0.17586(11) 0.0387(9) Uani 1 1 d . . . . .
H21 H -0.106491 0.381623 0.198634 0.046 Uiso 1 1 calc R U . . .
C22 C -0.12036(9) 0.3407(4) 0.14087(11) 0.0349(8) Uani 1 1 d . . . . .
H22 H -0.145706 0.351507 0.140003 0.042 Uiso 1 1 calc R U . . .
C23 C -0.10643(9) 0.3059(4) 0.10703(11) 0.0317(8) Uani 1 1 d . . . . .
H23 H -0.122420 0.292763 0.083497 0.038 Uiso 1 1 calc R U . . .
C24 C -0.06875(8) 0.2905(4) 0.10807(9) 0.0239(6) Uani 1 1 d . . . . .
H24 H -0.059394 0.266890 0.085286 0.029 Uiso 1 1 calc R U . . .
C25 C 0.04520(8) 0.0503(3) 0.09799(9) 0.0195(6) Uani 1 1 d . . . . .
H25 H 0.028676 0.042678 0.117726 0.023 Uiso 1 1 calc R U . . .
C26 C 0.06528(9) -0.0895(3) 0.09705(11) 0.0291(7) Uani 1 1 d . . . . .
H26A H 0.083063 -0.082446 0.079381 0.044 Uiso 1 1 calc R U . . .
H26B H 0.047803 -0.162701 0.088169 0.044 Uiso 1 1 calc R U . . .
H26C H 0.077716 -0.111781 0.123017 0.044 Uiso 1 1 calc R U . . .
C27 C 0.02156(9) 0.0825(4) 0.05843(9) 0.0265(7) Uani 1 1 d . . . . .
H27A H 0.009711 0.172559 0.059737 0.040 Uiso 1 1 calc R U . . .
H27B H 0.003129 0.010190 0.052396 0.040 Uiso 1 1 calc R U . . .
H27C H 0.036941 0.084885 0.038258 0.040 Uiso 1 1 calc R U . . .
C28 C 0.07928(8) 0.4696(3) 0.17542(9) 0.0193(6) Uani 1 1 d . . . . .
H28 H 0.053938 0.493340 0.163578 0.023 Uiso 1 1 calc R U . . .
C29 C 0.07990(11) 0.4469(4) 0.21941(10) 0.0316(8) Uani 1 1 d . . . . .
H29A H 0.064334 0.368174 0.223384 0.047 Uiso 1 1 calc R U . . .
H29B H 0.071006 0.530491 0.230734 0.047 Uiso 1 1 calc R U . . .
H29C H 0.104733 0.427714 0.231817 0.047 Uiso 1 1 calc R U . . .
C30 C 0.10418(9) 0.5919(3) 0.16793(10) 0.0258(6) Uani 1 1 d . . . . .
H30A H 0.129484 0.566848 0.176936 0.039 Uiso 1 1 calc R U . . .
H30B H 0.097886 0.674049 0.181893 0.039 Uiso 1 1 calc R U . . .
H30C H 0.100902 0.611952 0.140231 0.039 Uiso 1 1 calc R U . . .
C31 C 0.08546(7) 0.2385(3) 0.00670(8) 0.0162(5) Uani 1 1 d . . . . .
C32 C 0.06882(8) 0.2303(3) -0.03413(9) 0.0194(6) Uani 1 1 d . . . . .
C33 C 0.05516(8) 0.2186(3) -0.06808(9) 0.0206(6) Uani 1 1 d . . . . .
C34 C 0.04054(8) 0.1995(3) -0.10912(8) 0.0205(6) Uani 1 1 d . . . . .
C35 C 0.01751(12) 0.2984(6) -0.12965(11) 0.0535(14) Uani 1 1 d . . . . .
H35 H 0.010602 0.378387 -0.116842 0.064 Uiso 1 1 calc R U . . .
C36 C 0.00468(15) 0.2788(8) -0.16923(12) 0.084(2) Uani 1 1 d . . . . .
H36 H -0.010583 0.346303 -0.183168 0.101 Uiso 1 1 calc R U . . .
C37 C 0.01459(12) 0.1583(7) -0.18820(12) 0.0611(15) Uani 1 1 d . . . . .
H37 H 0.005140 0.142814 -0.214572 0.073 Uiso 1 1 calc R U . . .
C38 C 0.03808(14) 0.0633(5) -0.16817(12) 0.0508(11) Uani 1 1 d . . . . .
H38 H 0.045401 -0.015440 -0.181209 0.061 Uiso 1 1 calc R U . . .
C39 C 0.05122(13) 0.0818(4) -0.12883(10) 0.0393(9) Uani 1 1 d . . . . .
H39 H 0.067256 0.015656 -0.115397 0.047 Uiso 1 1 calc R U . . .
C40 C 0.12467(9) 0.0333(3) 0.00071(9) 0.0216(6) Uani 1 1 d . . . . .
H40 H 0.128697 0.075077 -0.024361 0.026 Uiso 1 1 calc R U . . .
C41 C 0.09933(11) -0.0940(4) -0.00779(11) 0.0363(8) Uani 1 1 d . . . . .
H41A H 0.094746 -0.134539 0.016592 0.054 Uiso 1 1 calc R U . . .
H41B H 0.110871 -0.163132 -0.022308 0.054 Uiso 1 1 calc R U . . .
H41C H 0.076355 -0.064603 -0.023008 0.054 Uiso 1 1 calc R U . . .
C42 C 0.16181(10) -0.0116(4) 0.02359(11) 0.0355(8) Uani 1 1 d . . . . .
H42A H 0.178066 0.068634 0.027203 0.053 Uiso 1 1 calc R U . . .
H42B H 0.172449 -0.083640 0.009177 0.053 Uiso 1 1 calc R U . . .
H42C H 0.158355 -0.048032 0.048822 0.053 Uiso 1 1 calc R U . . .
C43 C 0.04913(8) 0.4459(3) 0.01890(8) 0.0186(6) Uani 1 1 d . . . . .
H43 H 0.027524 0.397691 0.004355 0.022 Uiso 1 1 calc R U . . .
C44 C 0.06160(10) 0.5600(4) -0.00729(11) 0.0315(7) Uani 1 1 d . . . . .
H44A H 0.082986 0.607085 0.006546 0.047 Uiso 1 1 calc R U . . .
H44B H 0.042051 0.627377 -0.014111 0.047 Uiso 1 1 calc R U . . .
H44C H 0.067659 0.517497 -0.030829 0.047 Uiso 1 1 calc R U . . .
C45 C 0.03841(9) 0.5106(4) 0.05609(9) 0.0265(7) Uani 1 1 d . . . . .
H45A H 0.029176 0.437807 0.071437 0.040 Uiso 1 1 calc R U . . .
H45B H 0.019596 0.580719 0.049004 0.040 Uiso 1 1 calc R U . . .
H45C H 0.059703 0.553931 0.071264 0.040 Uiso 1 1 calc R U . . .
C46 C 0.16392(8) 0.2330(3) 0.24433(8) 0.0180(5) Uani 1 1 d . . . . .
C47 C 0.18097(8) 0.2253(3) 0.28528(9) 0.0214(6) Uani 1 1 d . . . . .
C48 C 0.19497(8) 0.2152(4) 0.31919(9) 0.0231(6) Uani 1 1 d . . . . .
C49 C 0.21073(9) 0.2033(4) 0.36001(9) 0.0229(6) Uani 1 1 d . . . . .
C50 C 0.20540(14) 0.0824(4) 0.38111(11) 0.0457(11) Uani 1 1 d . . . . .
H50 H 0.192062 0.006886 0.368733 0.055 Uiso 1 1 calc R U . . .
C51 C 0.22005(16) 0.0742(5) 0.42093(12) 0.0566(14) Uani 1 1 d . . . . .
H51 H 0.216416 -0.007120 0.435085 0.068 Uiso 1 1 calc R U . . .
C52 C 0.23982(12) 0.1849(5) 0.43946(11) 0.0414(10) Uani 1 1 d . . . . .
H52 H 0.249851 0.178120 0.465963 0.050 Uiso 1 1 calc R U . . .
C53 C 0.24477(11) 0.3066(5) 0.41867(11) 0.0381(9) Uani 1 1 d . . . . .
H53 H 0.257840 0.382349 0.431269 0.046 Uiso 1 1 calc R U . . .
C54 C 0.23028(9) 0.3157(4) 0.37906(10) 0.0308(7) Uani 1 1 d . . . . .
H54 H 0.233670 0.397792 0.365136 0.037 Uiso 1 1 calc R U . . .
C55 C 0.20555(8) 0.4238(3) 0.23104(9) 0.0223(6) Uani 1 1 d . . . . .
H55 H 0.224176 0.374489 0.249768 0.027 Uiso 1 1 calc R U . . .
C56 C 0.19358(10) 0.5568(4) 0.25073(11) 0.0349(8) Uani 1 1 d . . . . .
H56A H 0.174746 0.604593 0.232963 0.052 Uiso 1 1 calc R U . . .
H56B H 0.214444 0.618452 0.257425 0.052 Uiso 1 1 calc R U . . .
H56C H 0.184019 0.531154 0.274213 0.052 Uiso 1 1 calc R U . . .
C57 C 0.22246(11) 0.4615(4) 0.19474(11) 0.0379(9) Uani 1 1 d . . . . .
H57A H 0.231480 0.377217 0.183903 0.057 Uiso 1 1 calc R U . . .
H57B H 0.242541 0.526416 0.201917 0.057 Uiso 1 1 calc R U . . .
H57C H 0.204034 0.504783 0.175478 0.057 Uiso 1 1 calc R U . . .
C58 C 0.12010(10) 0.0454(4) 0.25220(9) 0.0269(7) Uani 1 1 d . . . . .
H58 H 0.117605 0.091158 0.277222 0.032 Uiso 1 1 calc R U . . .
C59 C 0.08148(10) 0.0133(4) 0.23015(11) 0.0366(8) Uani 1 1 d . . . . .
H59A H 0.066779 0.097838 0.228381 0.055 Uiso 1 1 calc R U . . .
H59B H 0.070084 -0.058107 0.244078 0.055 Uiso 1 1 calc R U . . .
H59C H 0.083294 -0.019942 0.204137 0.055 Uiso 1 1 calc R U . . .
C60 C 0.14257(12) -0.0898(4) 0.26102(11) 0.0416(9) Uani 1 1 d . . . . .
H60A H 0.144706 -0.137185 0.236781 0.062 Uiso 1 1 calc R U . . .
H60B H 0.130385 -0.150770 0.277269 0.062 Uiso 1 1 calc R U . . .
H60C H 0.166754 -0.066489 0.274557 0.062 Uiso 1 1 calc R U . . .
N1 N 0.15962(6) 0.3224(3) 0.09480(7) 0.0159(5) Uani 1 1 d . . . . .
N2 N 0.16820(6) 0.1360(2) 0.13829(7) 0.0152(5) Uani 1 1 d . . . . .
N3 N 0.07246(6) 0.1634(3) 0.11091(7) 0.0150(4) Uani 1 1 d . . . . .
N4 N 0.09037(6) 0.3405(2) 0.15594(7) 0.0157(5) Uani 1 1 d . . . . .
N5 N 0.10894(6) 0.1413(3) 0.02377(7) 0.0162(5) Uani 1 1 d . . . . .
N6 N 0.07793(6) 0.3419(3) 0.03070(7) 0.0162(5) Uani 1 1 d . . . . .
N7 N 0.17429(6) 0.3284(3) 0.21954(7) 0.0179(5) Uani 1 1 d . . . . .
N8 N 0.13768(7) 0.1453(3) 0.22833(7) 0.0185(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
Zn1 N1 2.005(2) . ?
Zn1 N3 2.017(2) . ?
Zn1 N6 2.074(2) . ?
Zn1 N5 2.093(2) . ?
Zn1 C31 2.475(3) . ?
Zn2 N4 1.998(2) . ?
Zn2 N2 2.012(2) . ?
Zn2 N8 2.082(2) . ?
Zn2 N7 2.090(2) . ?
Zn2 C46 2.476(3) . ?
C1 N1 1.328(4) . ?
C1 N2 1.329(4) . ?
C1 C2 1.451(4) . ?
C2 C3 1.194(4) . ?
C3 C4 1.432(4) . ?
C4 C9 1.388(4) . ?
C4 C5 1.396(4) . ?
C5 C6 1.387(5) . ?
C6 C7 1.372(5) . ?
C7 C8 1.385(5) . ?
C8 C9 1.380(4) . ?
C10 N1 1.480(4) . ?
C10 C12 1.514(5) . ?
C10 C11 1.527(4) . ?
C13 N2 1.474(4) . ?
C13 C15 1.520(4) . ?
C13 C14 1.522(4) . ?
C16 N3 1.327(4) . ?
C16 N4 1.328(4) . ?
C16 C17 1.452(4) . ?
C17 C18 1.191(4) . ?
C18 C19 1.435(4) . ?
C19 C24 1.388(4) . ?
C19 C20 1.395(4) . ?
C20 C21 1.381(5) . ?
C21 C22 1.376(5) . ?
C22 C23 1.381(5) . ?
C23 C24 1.383(4) . ?
C25 N3 1.483(3) . ?
C25 C26 1.515(4) . ?
C25 C27 1.525(4) . ?
C28 N4 1.479(4) . ?
C28 C30 1.519(4) . ?
C28 C29 1.524(4) . ?
C31 N5 1.330(4) . ?
C31 N6 1.335(4) . ?
C31 C32 1.442(4) . ?
C32 C33 1.201(4) . ?
C33 C34 1.440(4) . ?
C34 C35 1.378(5) . ?
C34 C39 1.390(5) . ?
C35 C36 1.381(5) . ?
C36 C37 1.389(8) . ?
C37 C38 1.355(7) . ?
C38 C39 1.374(5) . ?
C40 N5 1.465(4) . ?
C40 C41 1.520(4) . ?
C40 C42 1.522(5) . ?
C43 N6 1.453(4) . ?
C43 C44 1.520(4) . ?
C43 C45 1.523(4) . ?
C46 N8 1.322(4) . ?
C46 N7 1.336(4) . ?
C46 C47 1.450(4) . ?
C47 C48 1.202(4) . ?
C48 C49 1.436(4) . ?
C49 C50 1.383(5) . ?
C49 C54 1.387(5) . ?
C50 C51 1.392(5) . ?
C51 C52 1.372(6) . ?
C52 C53 1.380(6) . ?
C53 C54 1.385(5) . ?
C55 N7 1.463(4) . ?
C55 C57 1.520(5) . ?
C55 C56 1.524(4) . ?
C58 N8 1.465(4) . ?
C58 C60 1.524(5) . ?
C58 C59 1.528(5) . ?

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
N1 Zn1 N3 130.23(9) . . ?
N1 Zn1 N6 114.62(10) . . ?
N3 Zn1 N6 105.88(9) . . ?
N1 Zn1 N5 107.48(9) . . ?
N3 Zn1 N5 115.28(9) . . ?
N6 Zn1 N5 65.09(9) . . ?
N1 Zn1 C31 116.74(9) . . ?
N3 Zn1 C31 113.00(9) . . ?
N6 Zn1 C31 32.65(9) . . ?
N5 Zn1 C31 32.52(9) . . ?
N4 Zn2 N2 126.06(9) . . ?
N4 Zn2 N8 110.61(10) . . ?
N2 Zn2 N8 114.96(10) . . ?
N4 Zn2 N7 116.97(10) . . ?
N2 Zn2 N7 107.62(10) . . ?
N8 Zn2 N7 64.90(10) . . ?
N4 Zn2 C46 119.32(9) . . ?
N2 Zn2 C46 114.62(9) . . ?
N8 Zn2 C46 32.27(10) . . ?
N7 Zn2 C46 32.65(9) . . ?
N1 C1 N2 119.9(2) . . ?
N1 C1 C2 120.8(3) . . ?
N2 C1 C2 119.3(3) . . ?
C3 C2 C1 176.6(3) . . ?
C2 C3 C4 176.3(3) . . ?
C9 C4 C5 119.3(3) . . ?
C9 C4 C3 119.4(3) . . ?
C5 C4 C3 121.4(3) . . ?
C6 C5 C4 120.0(3) . . ?
C7 C6 C5 120.1(3) . . ?
C6 C7 C8 120.3(3) . . ?
C9 C8 C7 120.1(3) . . ?
C8 C9 C4 120.3(3) . . ?
N1 C10 C12 109.5(2) . . ?
N1 C10 C11 111.6(2) . . ?
C12 C10 C11 110.5(3) . . ?
N2 C13 C15 108.9(2) . . ?
N2 C13 C14 112.6(2) . . ?
C15 C13 C14 111.4(3) . . ?
N3 C16 N4 120.4(2) . . ?
N3 C16 C17 119.4(3) . . ?
N4 C16 C17 120.1(3) . . ?
C18 C17 C16 176.0(3) . . ?
C17 C18 C19 176.0(3) . . ?
C24 C19 C20 119.7(3) . . ?
C24 C19 C18 119.1(3) . . ?
C20 C19 C18 121.2(3) . . ?
C21 C20 C19 119.9(3) . . ?
C22 C21 C20 120.1(3) . . ?
C21 C22 C23 120.3(3) . . ?
C22 C23 C24 120.1(3) . . ?
C23 C24 C19 119.8(3) . . ?
N3 C25 C26 109.2(2) . . ?
N3 C25 C27 112.7(2) . . ?
C26 C25 C27 111.4(3) . . ?
N4 C28 C30 109.6(2) . . ?
N4 C28 C29 111.8(2) . . ?
C30 C28 C29 111.0(3) . . ?
N5 C31 N6 114.5(2) . . ?
N5 C31 C32 122.5(3) . . ?
N6 C31 C32 123.0(3) . . ?
N5 C31 Zn1 57.74(14) . . ?
N6 C31 Zn1 56.90(14) . . ?
C32 C31 Zn1 174.8(2) . . ?
C33 C32 C31 177.8(3) . . ?
C32 C33 C34 176.7(3) . . ?
C35 C34 C39 119.3(3) . . ?
C35 C34 C33 121.4(3) . . ?
C39 C34 C33 119.2(3) . . ?
C34 C35 C36 120.1(4) . . ?
C35 C36 C37 119.9(4) . . ?
C38 C37 C36 119.8(4) . . ?
C37 C38 C39 120.9(4) . . ?
C38 C39 C34 120.0(4) . . ?
N5 C40 C41 112.1(3) . . ?
N5 C40 C42 108.1(2) . . ?
C41 C40 C42 110.4(3) . . ?
N6 C43 C44 111.9(3) . . ?
N6 C43 C45 108.0(2) . . ?
C44 C43 C45 110.7(3) . . ?
N8 C46 N7 114.7(2) . . ?
N8 C46 C47 123.2(3) . . ?
N7 C46 C47 122.1(3) . . ?
N8 C46 Zn2 57.21(14) . . ?
N7 C46 Zn2 57.56(14) . . ?
C47 C46 Zn2 176.7(2) . . ?
C48 C47 C46 178.3(4) . . ?
C47 C48 C49 178.5(3) . . ?
C50 C49 C54 119.3(3) . . ?
C50 C49 C48 120.6(3) . . ?
C54 C49 C48 120.0(3) . . ?
C49 C50 C51 119.9(4) . . ?
C52 C51 C50 120.5(4) . . ?
C51 C52 C53 119.9(3) . . ?
C54 C53 C52 120.0(4) . . ?
C53 C54 C49 120.4(3) . . ?
N7 C55 C57 109.0(2) . . ?
N7 C55 C56 111.2(3) . . ?
C57 C55 C56 110.7(3) . . ?
N8 C58 C60 112.4(3) . . ?
N8 C58 C59 107.7(3) . . ?
C60 C58 C59 111.2(3) . . ?
C1 N1 C10 119.2(2) . . ?
C1 N1 Zn1 109.28(18) . . ?
C10 N1 Zn1 126.22(18) . . ?
C1 N2 C13 118.7(2) . . ?
C1 N2 Zn2 111.65(19) . . ?
C13 N2 Zn2 123.44(18) . . ?
C16 N3 C25 118.4(2) . . ?
C16 N3 Zn1 111.40(18) . . ?
C25 N3 Zn1 124.72(18) . . ?
C16 N4 C28 118.7(2) . . ?
C16 N4 Zn2 113.29(19) . . ?
C28 N4 Zn2 123.44(18) . . ?
C31 N5 C40 121.6(2) . . ?
C31 N5 Zn1 89.74(17) . . ?
C40 N5 Zn1 148.26(19) . . ?
C31 N6 C43 122.3(2) . . ?
C31 N6 Zn1 90.45(17) . . ?
C43 N6 Zn1 144.90(19) . . ?
C46 N7 C55 122.2(2) . . ?
C46 N7 Zn2 89.79(17) . . ?
C55 N7 Zn2 146.9(2) . . ?
C46 N8 C58 121.7(2) . . ?
C46 N8 Zn2 90.51(18) . . ?
C58 N8 Zn2 147.4(2) . . ?

_refine_diff_density_max         0.789
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.188

