# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ctc343
_database_code_depnum_ccdc_archive 'CCDC 966274'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H48 N4 Zn2'
_chemical_formula_sum            'C38 H48 N4 Zn2'
_chemical_formula_weight         691.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4824(4)
_cell_length_b                   10.0818(5)
_cell_length_c                   10.7058(4)
_cell_angle_alpha                103.486(4)
_cell_angle_beta                 104.402(4)
_cell_angle_gamma                109.408(4)
_cell_volume                     877.31(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6463
_cell_measurement_theta_min      2.5814
_cell_measurement_theta_max      29.0152

_exptl_crystal_description       parallelpied
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             364
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_type   'multi-scan '
_exptl_absorpt_correction_T_min  0.6047
_exptl_absorpt_correction_T_max  0.6791
_exptl_absorpt_process_details   
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7035
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         29.10
_reflns_number_total             3973
_reflns_number_gt                3686
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_cell_refinement       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction        
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3973
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0747
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.581704(16) 0.939049(16) 0.592973(15) 0.01430(7) Uani 1 1 d . . .
N1 N 0.53024(13) 1.13981(12) 0.62375(12) 0.0141(2) Uani 1 1 d . . .
N2 N 0.39675(13) 0.93480(13) 0.66282(12) 0.0150(2) Uani 1 1 d . . .
C1 C 0.42687(15) 1.07570(15) 0.68431(14) 0.0140(3) Uani 1 1 d . . .
C2 C 0.62777(16) 1.29822(15) 0.67839(14) 0.0148(3) Uani 1 1 d . . .
C3 C 0.78856(17) 1.34981(16) 0.75780(16) 0.0195(3) Uani 1 1 d . . .
H3A H 0.8296 1.2810 0.7804 0.023 Uiso 1 1 calc R . .
C4 C 0.88954(18) 1.50130(17) 0.80430(17) 0.0240(3) Uani 1 1 d . . .
H4A H 0.9990 1.5351 0.8584 0.029 Uiso 1 1 calc R . .
C5 C 0.83172(19) 1.60331(16) 0.77237(17) 0.0233(3) Uani 1 1 d . . .
H5A H 0.9010 1.7067 0.8041 0.028 Uiso 1 1 calc R . .
C6 C 0.67155(19) 1.55279(16) 0.69363(16) 0.0216(3) Uani 1 1 d . . .
H6A H 0.6308 1.6221 0.6719 0.026 Uiso 1 1 calc R . .
C7 C 0.57013(17) 1.40101(16) 0.64630(15) 0.0184(3) Uani 1 1 d . . .
H7A H 0.4609 1.3674 0.5918 0.022 Uiso 1 1 calc R . .
C8 C 0.36312(16) 1.16879(15) 0.76447(14) 0.0152(3) Uani 1 1 d . . .
C9 C 0.23388(17) 1.19373(17) 0.69685(15) 0.0199(3) Uani 1 1 d . . .
H9A H 0.1836 1.1490 0.5998 0.024 Uiso 1 1 calc R . .
C10 C 0.17842(19) 1.28394(18) 0.77128(17) 0.0254(3) Uani 1 1 d . . .
H10A H 0.0894 1.2999 0.7251 0.030 Uiso 1 1 calc R . .
C11 C 0.2525(2) 1.35069(19) 0.91243(18) 0.0287(4) Uani 1 1 d . . .
H11A H 0.2139 1.4119 0.9632 0.034 Uiso 1 1 calc R . .
C12 C 0.3830(2) 1.32827(18) 0.97973(16) 0.0276(3) Uani 1 1 d . . .
H12A H 0.4340 1.3744 1.0766 0.033 Uiso 1 1 calc R . .
C13 C 0.43953(18) 1.23842(17) 0.90582(15) 0.0213(3) Uani 1 1 d . . .
H13A H 0.5302 1.2247 0.9519 0.026 Uiso 1 1 calc R . .
C14 C 0.27102(16) 0.82290(15) 0.68930(15) 0.0174(3) Uani 1 1 d . . .
C15 C 0.26336(19) 0.87576(18) 0.83231(16) 0.0262(3) Uani 1 1 d . . .
H15A H 0.2365 0.9626 0.8430 0.039 Uiso 1 1 calc R . .
H15B H 0.3675 0.9041 0.9021 0.039 Uiso 1 1 calc R . .
H15C H 0.1812 0.7946 0.8436 0.039 Uiso 1 1 calc R . .
C16 C 0.3135(2) 0.68829(19) 0.6755(2) 0.0375(4) Uani 1 1 d . . .
H16A H 0.3192 0.6531 0.5843 0.056 Uiso 1 1 calc R . .
H16B H 0.2313 0.6077 0.6873 0.056 Uiso 1 1 calc R . .
H16C H 0.4174 0.7176 0.7461 0.056 Uiso 1 1 calc R . .
C17 C 0.10895(19) 0.7782(2) 0.57883(18) 0.0313(4) Uani 1 1 d . . .
H17A H 0.0822 0.8650 0.5883 0.047 Uiso 1 1 calc R . .
H17B H 0.0262 0.6974 0.5900 0.047 Uiso 1 1 calc R . .
H17C H 0.1149 0.7436 0.4876 0.047 Uiso 1 1 calc R . .
C18 C 0.79302(16) 0.94396(16) 0.68123(15) 0.0182(3) Uani 1 1 d . . .
H18A H 0.7896 0.8431 0.6432 0.022 Uiso 1 1 calc R . .
H18B H 0.8729 1.0143 0.6563 0.022 Uiso 1 1 calc R . .
C19 C 0.8501(2) 0.9905(2) 0.83781(17) 0.0314(4) Uani 1 1 d . . .
H19A H 0.9557 0.9898 0.8724 0.047 Uiso 1 1 calc R . .
H19B H 0.7740 0.9199 0.8642 0.047 Uiso 1 1 calc R . .
H19C H 0.8573 1.0916 0.8773 0.047 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn C18 1.9700(14) . ?
Zn N2 2.0626(11) . ?
Zn N1 2.1203(12) 2_676 ?
Zn N1 2.2065(11) . ?
Zn Zn 2.9575(3) 2_676 ?
N1 C1 1.3745(17) . ?
N1 C2 1.4358(17) . ?
N1 Zn 2.1203(12) 2_676 ?
N2 C1 1.3030(18) . ?
N2 C14 1.4825(17) . ?
C1 C8 1.4974(18) . ?
C2 C7 1.393(2) . ?
C2 C3 1.3928(19) . ?
C3 C4 1.391(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.393(2) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C13 1.389(2) . ?
C8 C9 1.392(2) . ?
C9 C10 1.388(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.383(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.386(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.390(2) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C16 1.525(2) . ?
C14 C15 1.528(2) . ?
C14 C17 1.533(2) . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.528(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
C18 Zn N2 131.87(5) . . ?
C18 Zn N1 121.85(5) . 2_676 ?
N2 Zn N1 103.45(5) . 2_676 ?
C18 Zn N1 123.60(5) . . ?
N2 Zn N1 62.90(4) . . ?
N1 Zn N1 93.79(4) 2_676 . ?
C18 Zn Zn 142.29(4) . 2_676 ?
N2 Zn Zn 80.03(3) . 2_676 ?
N1 Zn Zn 48.11(3) 2_676 2_676 ?
N1 Zn Zn 45.67(3) . 2_676 ?
C1 N1 C2 120.46(11) . . ?
C1 N1 Zn 111.35(8) . 2_676 ?
C2 N1 Zn 112.00(9) . 2_676 ?
C1 N1 Zn 86.99(8) . . ?
C2 N1 Zn 134.16(9) . . ?
Zn N1 Zn 86.21(4) 2_676 . ?
C1 N2 C14 128.16(12) . . ?
C1 N2 Zn 95.21(8) . . ?
C14 N2 Zn 136.60(9) . . ?
N2 C1 N1 112.83(12) . . ?
N2 C1 C8 127.70(12) . . ?
N1 C1 C8 119.47(12) . . ?
C7 C2 C3 118.81(13) . . ?
C7 C2 N1 122.19(13) . . ?
C3 C2 N1 118.82(12) . . ?
C4 C3 C2 120.53(14) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C5 C4 C3 120.51(14) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 119.29(14) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C5 C6 C7 120.39(14) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C2 C7 C6 120.47(14) . . ?
C2 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
C13 C8 C9 119.78(13) . . ?
C13 C8 C1 119.87(12) . . ?
C9 C8 C1 120.22(12) . . ?
C10 C9 C8 119.98(14) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C9 120.18(15) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 119.95(15) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C13 120.19(15) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C8 C13 C12 119.87(14) . . ?
C8 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
N2 C14 C16 105.41(11) . . ?
N2 C14 C15 114.24(12) . . ?
C16 C14 C15 108.42(14) . . ?
N2 C14 C17 108.65(12) . . ?
C16 C14 C17 109.84(14) . . ?
C15 C14 C17 110.13(13) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 Zn 115.27(11) . . ?
C19 C18 H18A 108.5 . . ?
Zn C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
Zn C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.844
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.058

_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_ctc374
_database_code_depnum_ccdc_archive 'CCDC 966275'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 N4 O2 Zn2'
_chemical_formula_sum            'C36 H44 N4 O2 Zn2'
_chemical_formula_weight         695.49

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   12.7899(4)
_cell_length_b                   12.0267(3)
_cell_length_c                   22.7927(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.379(2)
_cell_angle_gamma                90.00
_cell_volume                     3502.96(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9219
_cell_measurement_theta_min      2.9659
_cell_measurement_theta_max      29.3038

_exptl_crystal_description       parallelpied
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_type   'multi-scan '
_exptl_absorpt_correction_T_min  0.6034
_exptl_absorpt_correction_T_max  0.6779
_exptl_absorpt_process_details   
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15350
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         29.36
_reflns_number_total             4300
_reflns_number_gt                3470
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_cell_refinement       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction        
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0434P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4300
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0720
_refine_ls_wR_factor_gt          0.0702
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn -0.115185(14) 0.985836(15) 0.260574(8) 0.01534(7) Uani 1 1 d . . .
O O -0.26470(9) 1.07873(10) 0.29304(5) 0.0241(3) Uani 1 1 d . . .
N1 N -0.05405(10) 1.10933(11) 0.31117(6) 0.0159(3) Uani 1 1 d . . .
N2 N 0.11203(10) 1.03836(11) 0.32308(6) 0.0149(3) Uani 1 1 d . . .
C1 C 0.03611(12) 1.10491(13) 0.34113(7) 0.0146(3) Uani 1 1 d . . .
C2 C 0.05813(12) 1.17574(13) 0.39466(7) 0.0148(3) Uani 1 1 d . . .
C3 C 0.00198(13) 1.16077(14) 0.44536(7) 0.0186(3) Uani 1 1 d . . .
H3A H -0.0542 1.1090 0.4454 0.022 Uiso 1 1 calc R . .
C4 C 0.02809(14) 1.22133(14) 0.49565(7) 0.0220(4) Uani 1 1 d . . .
H4A H -0.0093 1.2098 0.5303 0.026 Uiso 1 1 calc R . .
C5 C 0.10799(14) 1.29820(14) 0.49558(8) 0.0232(4) Uani 1 1 d . . .
H5A H 0.1255 1.3396 0.5301 0.028 Uiso 1 1 calc R . .
C6 C 0.16277(14) 1.31516(14) 0.44516(8) 0.0235(4) Uani 1 1 d . . .
H6A H 0.2167 1.3695 0.4449 0.028 Uiso 1 1 calc R . .
C7 C 0.13900(13) 1.25280(13) 0.39492(7) 0.0193(4) Uani 1 1 d . . .
H7A H 0.1781 1.2629 0.3608 0.023 Uiso 1 1 calc R . .
C8 C 0.19263(13) 1.00279(12) 0.36385(7) 0.0163(3) Uani 1 1 d . . .
C9 C 0.16898(14) 0.95094(14) 0.41642(7) 0.0219(4) Uani 1 1 d . . .
H9A H 0.0980 0.9410 0.4260 0.026 Uiso 1 1 calc R . .
C10 C 0.24867(15) 0.91365(15) 0.45495(8) 0.0283(4) Uani 1 1 d . . .
H10A H 0.2317 0.8790 0.4908 0.034 Uiso 1 1 calc R . .
C11 C 0.35188(15) 0.92658(15) 0.44155(9) 0.0307(5) Uani 1 1 d . . .
H11A H 0.4062 0.9012 0.4679 0.037 Uiso 1 1 calc R . .
C12 C 0.37574(15) 0.97697(16) 0.38927(9) 0.0295(4) Uani 1 1 d . . .
H12A H 0.4469 0.9858 0.3798 0.035 Uiso 1 1 calc R . .
C13 C 0.29684(14) 1.01502(14) 0.35033(8) 0.0230(4) Uani 1 1 d . . .
H13A H 0.3144 1.0493 0.3145 0.028 Uiso 1 1 calc R . .
C14 C -0.12575(13) 1.20259(14) 0.31803(8) 0.0226(4) Uani 1 1 d . . .
H14A H -0.1328 1.2444 0.2807 0.027 Uiso 1 1 calc R . .
H14B H -0.0968 1.2536 0.3487 0.027 Uiso 1 1 calc R . .
C15 C -0.23174(14) 1.16214(16) 0.33494(8) 0.0270(4) Uani 1 1 d . . .
H15A H -0.2275 1.1302 0.3750 0.032 Uiso 1 1 calc R . .
H15B H -0.2823 1.2245 0.3343 0.032 Uiso 1 1 calc R . .
C16 C -0.36127(15) 1.02773(18) 0.30667(10) 0.0362(5) Uani 1 1 d . . .
H16A H -0.4099 1.0846 0.3198 0.054 Uiso 1 1 calc R . .
H16B H -0.3489 0.9729 0.3380 0.054 Uiso 1 1 calc R . .
H16C H -0.3914 0.9907 0.2716 0.054 Uiso 1 1 calc R . .
C17 C -0.13104(14) 0.82985(14) 0.28621(7) 0.0208(4) Uani 1 1 d . . .
H17A H -0.2064 0.8112 0.2863 0.025 Uiso 1 1 calc R . .
H17B H -0.0980 0.7802 0.2577 0.025 Uiso 1 1 calc R . .
C18 C -0.08139(16) 0.80854(15) 0.34771(8) 0.0304(4) Uani 1 1 d . . .
H18A H -0.0916 0.7305 0.3584 0.046 Uiso 1 1 calc R . .
H18B H -0.1146 0.8566 0.3763 0.046 Uiso 1 1 calc R . .
H18C H -0.0063 0.8249 0.3477 0.046 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn C17 1.9778(16) . ?
Zn N2 2.0105(13) 2 ?
Zn N1 2.0181(13) . ?
Zn O 2.3601(12) . ?
Zn Zn 3.0053(4) 2 ?
O C16 1.425(2) . ?
O C15 1.436(2) . ?
N1 C1 1.317(2) . ?
N1 C14 1.461(2) . ?
N2 C1 1.336(2) . ?
N2 C8 1.425(2) . ?
N2 Zn 2.0105(13) 2 ?
C1 C2 1.505(2) . ?
C2 C7 1.389(2) . ?
C2 C3 1.397(2) . ?
C3 C4 1.387(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.392(2) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C13 1.388(2) . ?
C8 C9 1.395(2) . ?
C9 C10 1.392(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.376(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.393(3) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.505(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.536(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
C17 Zn N2 125.77(6) . 2 ?
C17 Zn N1 124.84(6) . . ?
N2 Zn N1 106.75(5) 2 . ?
C17 Zn O 105.19(6) . . ?
N2 Zn O 101.36(5) 2 . ?
N1 Zn O 76.83(5) . . ?
C17 Zn Zn 99.24(5) . 2 ?
N2 Zn Zn 77.85(4) 2 2 ?
N1 Zn Zn 74.48(4) . 2 ?
O Zn Zn 149.64(3) . 2 ?
C16 O C15 112.88(15) . . ?
C16 O Zn 125.85(12) . . ?
C15 O Zn 108.65(10) . . ?
C1 N1 C14 121.03(13) . . ?
C1 N1 Zn 125.23(11) . . ?
C14 N1 Zn 113.33(10) . . ?
C1 N2 C8 119.62(13) . . ?
C1 N2 Zn 121.57(10) . 2 ?
C8 N2 Zn 118.81(10) . 2 ?
N1 C1 N2 119.77(14) . . ?
N1 C1 C2 121.87(14) . . ?
N2 C1 C2 118.34(14) . . ?
C7 C2 C3 119.39(15) . . ?
C7 C2 C1 119.71(14) . . ?
C3 C2 C1 120.81(14) . . ?
C4 C3 C2 120.09(16) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C5 C4 C3 120.29(16) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 120.01(16) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C7 120.15(16) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C2 C7 C6 120.03(16) . . ?
C2 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C13 C8 C9 118.85(16) . . ?
C13 C8 N2 119.91(15) . . ?
C9 C8 N2 121.17(15) . . ?
C10 C9 C8 120.45(18) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C11 C10 C9 120.51(18) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 119.28(17) . . ?
C10 C11 H11A 120.4 . . ?
C12 C11 H11A 120.4 . . ?
C11 C12 C13 120.88(18) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C8 C13 C12 120.03(17) . . ?
C8 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
N1 C14 C15 110.80(14) . . ?
N1 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
O C15 C14 107.35(14) . . ?
O C15 H15A 110.2 . . ?
C14 C15 H15A 110.2 . . ?
O C15 H15B 110.2 . . ?
C14 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
O C16 H16A 109.5 . . ?
O C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Zn 112.60(11) . . ?
C18 C17 H17A 109.1 . . ?
Zn C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
Zn C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.892
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_ctc342
_database_code_depnum_ccdc_archive 'CCDC 966276'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H50 N6 Zn2'
_chemical_formula_sum            'C38 H50 N6 Zn2'
_chemical_formula_weight         721.58

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   8.4604(2)
_cell_length_b                   9.6640(2)
_cell_length_c                   22.0213(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.548(2)
_cell_angle_gamma                90.00
_cell_volume                     1780.49(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9610
_cell_measurement_theta_min      2.8004
_cell_measurement_theta_max      29.0926

_exptl_crystal_description       parallelpied
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_type   'multi-scan '
_exptl_absorpt_correction_T_min  0.6819
_exptl_absorpt_correction_T_max  0.7695
_exptl_absorpt_process_details   
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13549
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         29.15
_reflns_number_total             4231
_reflns_number_gt                3623
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_cell_refinement       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction        
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4231
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.48122(4) 1.10652(3) -0.061326(13) 0.01262(12) Uani 0.88 1 d P . .
Zn' Zn 0.4924(13) 1.1163(11) -0.0555(7) 0.181(8) Uani 0.12 1 d P . .
N1 N 0.6043(2) 1.08425(18) 0.09058(8) 0.0192(4) Uani 1 1 d . . .
N2 N 0.6927(2) 1.11060(18) -0.00220(9) 0.0222(4) Uani 1 1 d . . .
N3 N 0.6403(2) 1.1742(2) -0.13137(8) 0.0229(4) Uani 1 1 d . . .
C1 C 0.7051(2) 1.1389(2) 0.05668(10) 0.0189(4) Uani 1 1 d . . .
C2 C 0.6057(2) 1.1313(2) 0.15199(10) 0.0196(4) Uani 1 1 d . . .
C3 C 0.6705(3) 1.0472(3) 0.20077(10) 0.0247(5) Uani 1 1 d . . .
H3A H 0.7182 0.9615 0.1926 0.030 Uiso 1 1 calc R . .
C4 C 0.6663(3) 1.0867(3) 0.26111(11) 0.0289(5) Uani 1 1 d . . .
H4A H 0.7109 1.0281 0.2939 0.035 Uiso 1 1 calc R . .
C5 C 0.5973(3) 1.2111(3) 0.27363(11) 0.0311(6) Uani 1 1 d . . .
H5A H 0.5934 1.2379 0.3149 0.037 Uiso 1 1 calc R . .
C6 C 0.5336(3) 1.2968(3) 0.22513(11) 0.0287(5) Uani 1 1 d . . .
H6A H 0.4868 1.3829 0.2334 0.034 Uiso 1 1 calc R . .
C7 C 0.5380(2) 1.2570(2) 0.16462(10) 0.0232(5) Uani 1 1 d . . .
H7A H 0.4945 1.3161 0.1319 0.028 Uiso 1 1 calc R . .
C8 C 0.8369(2) 1.2327(2) 0.08716(9) 0.0184(4) Uani 1 1 d . . .
C9 C 0.9609(2) 1.1792(2) 0.12899(10) 0.0218(4) Uani 1 1 d . . .
H9A H 0.9625 1.0837 0.1394 0.026 Uiso 1 1 calc R . .
C10 C 1.0827(3) 1.2662(2) 0.15560(10) 0.0253(5) Uani 1 1 d . . .
H10A H 1.1675 1.2298 0.1843 0.030 Uiso 1 1 calc R . .
C11 C 1.0818(3) 1.4052(2) 0.14076(12) 0.0274(5) Uani 1 1 d . . .
H11A H 1.1658 1.4639 0.1590 0.033 Uiso 1 1 calc R . .
C12 C 0.9578(3) 1.4584(2) 0.09925(11) 0.0267(5) Uani 1 1 d . . .
H12A H 0.9567 1.5538 0.0888 0.032 Uiso 1 1 calc R . .
C13 C 0.8350(3) 1.3725(2) 0.07277(11) 0.0233(5) Uani 1 1 d . . .
H13A H 0.7493 1.4096 0.0447 0.028 Uiso 1 1 calc R . .
C14 C 0.8270(3) 1.1404(3) -0.03501(11) 0.0260(5) Uani 1 1 d . . .
H14A H 0.8682 1.0530 -0.0501 0.031 Uiso 1 1 calc R . .
H14B H 0.9144 1.1846 -0.0067 0.031 Uiso 1 1 calc R . .
C15 C 0.7732(3) 1.2360(3) -0.08878(10) 0.0275(5) Uani 1 1 d . . .
H15A H 0.7381 1.3253 -0.0733 0.033 Uiso 1 1 calc R . .
H15B H 0.8643 1.2545 -0.1111 0.033 Uiso 1 1 calc R . .
C16 C 0.7032(3) 1.0629(3) -0.16698(11) 0.0287(5) Uani 1 1 d . . .
H16A H 0.7691 1.1034 -0.1954 0.043 Uiso 1 1 calc R . .
H16B H 0.6139 1.0120 -0.1903 0.043 Uiso 1 1 calc R . .
H16C H 0.7683 0.9995 -0.1389 0.043 Uiso 1 1 calc R . .
C17 C 0.5652(3) 1.2813(3) -0.17332(12) 0.0358(6) Uani 1 1 d . . .
H17A H 0.6377 1.3068 -0.2023 0.054 Uiso 1 1 calc R . .
H17B H 0.5427 1.3630 -0.1496 0.054 Uiso 1 1 calc R . .
H17C H 0.4651 1.2456 -0.1960 0.054 Uiso 1 1 calc R . .
C18 C 0.3045(3) 1.2417(3) -0.05554(11) 0.0332(6) Uani 1 1 d . . .
H18A H 0.3179 1.3210 -0.0828 0.040 Uiso 1 1 d R . .
H18B H 0.2021 1.1962 -0.0718 0.040 Uiso 1 1 d R . .
C19 C 0.2914(4) 1.2973(3) 0.00735(12) 0.0438(7) Uani 1 1 d . . .
H19A H 0.2010 1.3615 0.0046 0.066 Uiso 1 1 calc R . .
H19B H 0.3902 1.3460 0.0237 0.066 Uiso 1 1 calc R . .
H19C H 0.2744 1.2205 0.0347 0.066 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn C18 2.004(2) . ?
Zn N1 2.0490(18) 3_675 ?
Zn N2 2.0510(19) . ?
Zn N3 2.2885(18) . ?
Zn' N2 1.914(13) . ?
Zn' C18 1.999(11) . ?
Zn' N1 2.198(13) 3_675 ?
Zn' N3 2.301(12) . ?
N1 C1 1.324(3) . ?
N1 C2 1.425(3) . ?
N1 Zn 2.0490(18) 3_675 ?
N1 Zn' 2.198(13) 3_675 ?
N2 C1 1.314(3) . ?
N2 C14 1.462(3) . ?
N3 C17 1.468(3) . ?
N3 C16 1.476(3) . ?
N3 C15 1.478(3) . ?
C1 C8 1.514(3) . ?
C2 C7 1.388(3) . ?
C2 C3 1.393(3) . ?
C3 C4 1.388(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.393(3) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C13 1.387(3) . ?
C8 C9 1.389(3) . ?
C9 C10 1.391(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.382(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.389(3) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.518(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.505(4) . ?
C18 H18A 0.9898 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
C18 Zn N1 112.01(10) . 3_675 ?
C18 Zn N2 122.41(9) . . ?
N1 Zn N2 116.79(7) 3_675 . ?
C18 Zn N3 112.08(9) . . ?
N1 Zn N3 105.11(7) 3_675 . ?
N2 Zn N3 82.94(7) . . ?
N2 Zn' C18 130.5(8) . . ?
N2 Zn' N1 116.1(5) . 3_675 ?
C18 Zn' N1 106.3(5) . 3_675 ?
N2 Zn' N3 85.7(4) . . ?
C18 Zn' N3 111.8(5) . . ?
N1 Zn' N3 100.0(6) 3_675 . ?
C1 N1 C2 119.49(17) . . ?
C1 N1 Zn 114.12(15) . 3_675 ?
C2 N1 Zn 122.58(14) . 3_675 ?
C1 N1 Zn' 113.0(4) . 3_675 ?
C2 N1 Zn' 124.4(4) . 3_675 ?
Zn N1 Zn' 2.5(3) 3_675 3_675 ?
C1 N2 C14 119.51(18) . . ?
C1 N2 Zn' 122.2(4) . . ?
C14 N2 Zn' 111.9(4) . . ?
C1 N2 Zn 124.36(15) . . ?
C14 N2 Zn 111.02(14) . . ?
Zn' N2 Zn 3.2(4) . . ?
C17 N3 C16 109.63(19) . . ?
C17 N3 C15 109.37(19) . . ?
C16 N3 C15 109.36(18) . . ?
C17 N3 Zn 112.50(14) . . ?
C16 N3 Zn 116.39(15) . . ?
C15 N3 Zn 98.95(12) . . ?
C17 N3 Zn' 113.4(3) . . ?
C16 N3 Zn' 119.1(3) . . ?
C15 N3 Zn' 94.7(4) . . ?
Zn N3 Zn' 4.4(4) . . ?
N2 C1 N1 120.63(19) . . ?
N2 C1 C8 120.5(2) . . ?
N1 C1 C8 118.86(19) . . ?
C7 C2 C3 118.9(2) . . ?
C7 C2 N1 121.6(2) . . ?
C3 C2 N1 119.5(2) . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C2 C7 C6 120.3(2) . . ?
C2 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C13 C8 C9 119.74(19) . . ?
C13 C8 C1 119.90(19) . . ?
C9 C8 C1 120.35(19) . . ?
C8 C9 C10 119.6(2) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C11 C12 C13 120.1(2) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C8 C13 C12 120.2(2) . . ?
C8 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
N2 C14 C15 109.90(19) . . ?
N2 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
N2 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
N3 C15 C14 111.14(18) . . ?
N3 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
N3 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 Zn' 112.5(5) . . ?
C19 C18 Zn 116.67(17) . . ?
Zn' C18 Zn 5.0(4) . . ?
C19 C18 H18A 108.2 . . ?
Zn' C18 H18A 107.9 . . ?
Zn C18 H18A 108.2 . . ?
C19 C18 H18B 108.2 . . ?
Zn' C18 H18B 112.6 . . ?
Zn C18 H18B 108.0 . . ?
H18A C18 H18B 107.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.880
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.062


####################################################################### 
# 
# 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_ctc399
_database_code_depnum_ccdc_archive 'CCDC 966277'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H76 N8 Zn2'
_chemical_formula_sum            'C68 H76 N8 Zn2'
_chemical_formula_weight         1136.11

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   14.8451(4)
_cell_length_b                   20.7782(5)
_cell_length_c                   20.2976(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.280(3)
_cell_angle_gamma                90.00
_cell_volume                     6093.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5317
_cell_measurement_theta_min      2.7646
_cell_measurement_theta_max      29.1454

_exptl_crystal_description       parallelpied
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_type   'multi-scan '
_exptl_absorpt_correction_T_min  0.8509
_exptl_absorpt_correction_T_max  0.9212
_exptl_absorpt_process_details   
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15464
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         29.22
_reflns_number_total             7071
_reflns_number_gt                4287
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7071
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 1.11523(2) 0.903339(14) 0.784299(12) 0.02005(8) Uani 1 1 d . . .
N1 N 1.24125(14) 0.85371(10) 0.79414(9) 0.0220(5) Uani 1 1 d . . .
N2 N 1.22889(14) 0.94399(9) 0.84954(8) 0.0205(5) Uani 1 1 d . . .
N3 N 0.96361(13) 0.85577(9) 0.66482(8) 0.0190(5) Uani 1 1 d . . .
N4 N 1.07749(13) 0.93222(9) 0.68707(8) 0.0179(4) Uani 1 1 d . . .
C1 C 1.28520(16) 0.89782(12) 0.83723(10) 0.0211(5) Uani 1 1 d . . .
C2 C 1.38663(18) 0.89380(12) 0.86854(11) 0.0264(6) Uani 1 1 d . . .
C3 C 1.4203(2) 0.84773(14) 0.91749(12) 0.0379(7) Uani 1 1 d . . .
H3A H 1.3790 0.8179 0.9303 0.046 Uiso 1 1 calc R . .
C4 C 1.5140(2) 0.84518(16) 0.94768(15) 0.0548(9) Uani 1 1 d . . .
H4A H 1.5370 0.8147 0.9824 0.066 Uiso 1 1 calc R . .
C5 C 1.5737(2) 0.88745(19) 0.92670(18) 0.0630(11) Uani 1 1 d . . .
H5A H 1.6379 0.8857 0.9472 0.076 Uiso 1 1 calc R . .
C6 C 1.5422(2) 0.93158(18) 0.87719(17) 0.0577(10) Uani 1 1 d . . .
H6A H 1.5842 0.9598 0.8628 0.069 Uiso 1 1 calc R . .
C7 C 1.44859(19) 0.93505(14) 0.84804(13) 0.0381(7) Uani 1 1 d . . .
H7A H 1.4264 0.9659 0.8136 0.046 Uiso 1 1 calc R . .
C8 C 1.28307(18) 0.80384(12) 0.76564(10) 0.0235(6) Uani 1 1 d . . .
C9 C 1.2434(2) 0.74309(12) 0.76193(11) 0.0316(7) Uani 1 1 d . . .
H9A H 1.1919 0.7361 0.7815 0.038 Uiso 1 1 calc R . .
C10 C 1.2769(2) 0.69269(13) 0.73062(12) 0.0417(8) Uani 1 1 d . . .
H10A H 1.2486 0.6515 0.7292 0.050 Uiso 1 1 calc R . .
C11 C 1.3508(2) 0.70126(14) 0.70143(12) 0.0420(8) Uani 1 1 d . . .
H11A H 1.3738 0.6663 0.6800 0.050 Uiso 1 1 calc R . .
C12 C 1.3911(2) 0.76083(15) 0.70361(11) 0.0388(7) Uani 1 1 d . . .
H12A H 1.4423 0.7669 0.6836 0.047 Uiso 1 1 calc R . .
C13 C 1.35789(19) 0.81289(13) 0.73492(11) 0.0321(7) Uani 1 1 d . . .
H13A H 1.3858 0.8541 0.7354 0.038 Uiso 1 1 calc R . .
C14 C 1.24865(17) 0.99267(12) 0.90432(11) 0.0238(6) Uani 1 1 d . . .
C15 C 1.2917(2) 0.96337(12) 0.97336(11) 0.0344(7) Uani 1 1 d . . .
H15A H 1.2522 0.9285 0.9829 0.052 Uiso 1 1 calc R . .
H15B H 1.2975 0.9966 1.0084 0.052 Uiso 1 1 calc R . .
H15C H 1.3532 0.9463 0.9731 0.052 Uiso 1 1 calc R . .
C16 C 1.3083(2) 1.04756(12) 0.88879(12) 0.0410(8) Uani 1 1 d . . .
H16A H 1.3693 1.0309 0.8866 0.062 Uiso 1 1 calc R . .
H16B H 1.3154 1.0801 0.9245 0.062 Uiso 1 1 calc R . .
H16C H 1.2786 1.0670 0.8452 0.062 Uiso 1 1 calc R . .
C17 C 1.15467(19) 1.01908(13) 0.90726(12) 0.0363(7) Uani 1 1 d . . .
H17A H 1.1157 0.9841 0.9173 0.054 Uiso 1 1 calc R . .
H17B H 1.1255 1.0384 0.8635 0.054 Uiso 1 1 calc R . .
H17C H 1.1620 1.0519 0.9428 0.054 Uiso 1 1 calc R . .
C18 C 1.03524(17) 0.88449(11) 0.64828(10) 0.0195(6) Uani 1 1 d . . .
C19 C 1.06519(18) 0.85999(11) 0.58650(11) 0.0222(6) Uani 1 1 d . . .
C20 C 1.00355(19) 0.85964(12) 0.52359(11) 0.0271(6) Uani 1 1 d . . .
H20A H 0.9424 0.8756 0.5188 0.033 Uiso 1 1 calc R . .
C21 C 1.0322(2) 0.83563(12) 0.46770(11) 0.0336(7) Uani 1 1 d . . .
H21A H 0.9908 0.8361 0.4244 0.040 Uiso 1 1 calc R . .
C22 C 1.1190(2) 0.81148(13) 0.47455(13) 0.0367(7) Uani 1 1 d . . .
H22A H 1.1376 0.7951 0.4360 0.044 Uiso 1 1 calc R . .
C23 C 1.1804(2) 0.81060(12) 0.53699(12) 0.0351(7) Uani 1 1 d . . .
H23A H 1.2408 0.7933 0.5416 0.042 Uiso 1 1 calc R . .
C24 C 1.15308(19) 0.83529(12) 0.59311(11) 0.0276(6) Uani 1 1 d . . .
H24A H 1.1951 0.8351 0.6361 0.033 Uiso 1 1 calc R . .
C25 C 0.93827(18) 0.79189(12) 0.64079(10) 0.0240(6) Uani 1 1 d . . .
C26 C 0.9976(2) 0.74101(13) 0.66103(12) 0.0334(7) Uani 1 1 d . . .
H26A H 1.0570 0.7489 0.6893 0.040 Uiso 1 1 calc R . .
C27 C 0.9724(3) 0.67873(14) 0.64103(13) 0.0480(8) Uani 1 1 d . . .
H27A H 1.0143 0.6442 0.6555 0.058 Uiso 1 1 calc R . .
C28 C 0.8874(3) 0.66700(14) 0.60060(14) 0.0491(9) Uani 1 1 d . . .
H28A H 0.8697 0.6242 0.5871 0.059 Uiso 1 1 calc R . .
C29 C 0.8273(2) 0.71682(14) 0.57939(12) 0.0419(8) Uani 1 1 d . . .
H29A H 0.7680 0.7083 0.5511 0.050 Uiso 1 1 calc R . .
C30 C 0.8523(2) 0.78015(13) 0.59886(11) 0.0305(7) Uani 1 1 d . . .
H30A H 0.8107 0.8146 0.5835 0.037 Uiso 1 1 calc R . .
C31 C 1.12813(17) 0.98661(12) 0.66265(10) 0.0223(6) Uani 1 1 d . . .
C32 C 1.23255(17) 0.97605(13) 0.67962(12) 0.0309(7) Uani 1 1 d . . .
H32A H 1.2539 0.9665 0.7280 0.046 Uiso 1 1 calc R . .
H32B H 1.2634 1.0150 0.6687 0.046 Uiso 1 1 calc R . .
H32C H 1.2475 0.9399 0.6531 0.046 Uiso 1 1 calc R . .
C33 C 1.09638(18) 1.00109(12) 0.58658(10) 0.0291(6) Uani 1 1 d . . .
H33A H 1.0293 1.0080 0.5748 0.044 Uiso 1 1 calc R . .
H33B H 1.1119 0.9646 0.5606 0.044 Uiso 1 1 calc R . .
H33C H 1.1277 1.0399 0.5758 0.044 Uiso 1 1 calc R . .
C34 C 1.10586(19) 1.04573(11) 0.70076(11) 0.0278(6) Uani 1 1 d . . .
H34A H 1.1245 1.0378 0.7496 0.042 Uiso 1 1 calc R . .
H34B H 1.0392 1.0543 0.6879 0.042 Uiso 1 1 calc R . .
H34C H 1.1396 1.0830 0.6892 0.042 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn N3 1.9922(17) 2_756 ?
Zn N4 2.0151(16) . ?
Zn N2 2.071(2) . ?
Zn N1 2.105(2) . ?
N1 C1 1.330(3) . ?
N1 C8 1.399(3) . ?
N2 C1 1.333(3) . ?
N2 C14 1.482(3) . ?
N3 C18 1.328(3) . ?
N3 C25 1.434(3) . ?
N3 Zn 1.9922(17) 2_756 ?
N4 C18 1.330(3) . ?
N4 C31 1.503(3) . ?
C1 C2 1.496(3) . ?
C2 C3 1.387(3) . ?
C2 C7 1.389(3) . ?
C3 C4 1.387(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.382(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.361(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.381(4) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.388(3) . ?
C8 C13 1.406(3) . ?
C9 C10 1.376(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.373(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.371(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.400(3) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C17 1.513(3) . ?
C14 C16 1.520(3) . ?
C14 C15 1.527(3) . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.512(3) . ?
C19 C24 1.379(3) . ?
C19 C20 1.390(3) . ?
C20 C21 1.392(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.360(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.381(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.392(3) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.377(3) . ?
C25 C30 1.384(4) . ?
C26 C27 1.382(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.359(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.370(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.399(3) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.525(3) . ?
C31 C34 1.528(3) . ?
C31 C33 1.537(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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 Zn N4 126.24(8) 2_756 . ?
N3 Zn N2 111.12(7) 2_756 . ?
N4 Zn N2 120.48(7) . . ?
N3 Zn N1 108.84(8) 2_756 . ?
N4 Zn N1 106.25(7) . . ?
N2 Zn N1 64.11(8) . . ?
C1 N1 C8 125.8(2) . . ?
C1 N1 Zn 90.90(14) . . ?
C8 N1 Zn 142.41(16) . . ?
C1 N2 C14 127.4(2) . . ?
C1 N2 Zn 92.32(14) . . ?
C14 N2 Zn 138.60(15) . . ?
C18 N3 C25 119.52(18) . . ?
C18 N3 Zn 120.52(15) . 2_756 ?
C25 N3 Zn 119.74(15) . 2_756 ?
C18 N4 C31 124.66(17) . . ?
C18 N4 Zn 110.17(14) . . ?
C31 N4 Zn 119.95(14) . . ?
N1 C1 N2 112.7(2) . . ?
N1 C1 C2 122.3(2) . . ?
N2 C1 C2 125.0(2) . . ?
C3 C2 C7 119.1(3) . . ?
C3 C2 C1 120.3(2) . . ?
C7 C2 C1 120.6(2) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
C6 C7 C2 120.6(3) . . ?
C6 C7 H7A 119.7 . . ?
C2 C7 H7A 119.7 . . ?
C9 C8 N1 118.2(2) . . ?
C9 C8 C13 117.8(2) . . ?
N1 C8 C13 123.7(2) . . ?
C10 C9 C8 121.6(3) . . ?
C10 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
C11 C12 C13 121.1(3) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 H12A 119.5 . . ?
C12 C13 C8 119.6(3) . . ?
C12 C13 H13A 120.2 . . ?
C8 C13 H13A 120.2 . . ?
N2 C14 C17 104.6(2) . . ?
N2 C14 C16 112.39(17) . . ?
C17 C14 C16 108.8(2) . . ?
N2 C14 C15 112.67(19) . . ?
C17 C14 C15 107.71(18) . . ?
C16 C14 C15 110.4(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 N4 118.78(18) . . ?
N3 C18 C19 117.6(2) . . ?
N4 C18 C19 123.6(2) . . ?
C24 C19 C20 119.7(2) . . ?
C24 C19 C18 119.8(2) . . ?
C20 C19 C18 120.5(2) . . ?
C19 C20 C21 119.4(2) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C21 C22 C23 120.6(2) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C22 C23 C24 119.4(3) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C19 C24 C23 120.3(2) . . ?
C19 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C26 C25 C30 119.0(2) . . ?
C26 C25 N3 120.6(2) . . ?
C30 C25 N3 120.4(2) . . ?
C25 C26 C27 121.3(3) . . ?
C25 C26 H26A 119.3 . . ?
C27 C26 H26A 119.3 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27A 120.1 . . ?
C26 C27 H27A 120.1 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C28 C29 C30 120.7(3) . . ?
C28 C29 H29A 119.6 . . ?
C30 C29 H29A 119.6 . . ?
C25 C30 C29 119.1(3) . . ?
C25 C30 H30A 120.4 . . ?
C29 C30 H30A 120.4 . . ?
N4 C31 C32 112.15(19) . . ?
N4 C31 C34 104.76(16) . . ?
C32 C31 C34 109.2(2) . . ?
N4 C31 C33 114.66(19) . . ?
C32 C31 C33 108.45(17) . . ?
C34 C31 C33 107.41(19) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.854
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.590
_refine_diff_density_min         -0.753
_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_ctc401
_database_code_depnum_ccdc_archive 'CCDC 966279'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H32 N6 Zn'
_chemical_formula_sum            'C38 H32 N6 Zn'
_chemical_formula_weight         638.07

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   13.3353(3)
_cell_length_b                   18.1750(4)
_cell_length_c                   26.2092(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6352.3(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19543
_cell_measurement_theta_min      2.8143
_cell_measurement_theta_max      29.4334

_exptl_crystal_description       parallelpied
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2656
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6874
_exptl_absorpt_correction_T_max  0.7931
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET) 
(compiled Aug 27 2009,17:19:36) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36959
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         29.50
_reflns_number_total             7946
_reflns_number_gt                6111
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET) 
(compiled Aug 27 2009,17:19:36) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET) 
(compiled Aug 27 2009,17:19:36) 
;
_computing_data_reduction        
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET) 
(compiled Aug 27 2009,17:19:36) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7946
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.863917(11) 0.124464(8) 0.427132(5) 0.01395(5) Uani 1 1 d . . .
N1 N 0.68997(9) 0.25803(6) 0.33534(4) 0.0196(2) Uani 1 1 d . . .
N2 N 0.77342(8) 0.20226(6) 0.40263(4) 0.0153(2) Uani 1 1 d . . .
N3 N 0.93615(8) 0.20937(6) 0.46326(4) 0.0160(2) Uani 1 1 d . . .
N4 N 0.80655(9) -0.05514(6) 0.52327(4) 0.0174(2) Uani 1 1 d . . .
N5 N 0.84501(8) 0.02945(6) 0.45982(4) 0.0154(2) Uani 1 1 d . . .
N6 N 0.91875(8) 0.06295(6) 0.36786(4) 0.0140(2) Uani 1 1 d . . .
C1 C 0.71492(9) 0.19887(7) 0.36095(5) 0.0153(3) Uani 1 1 d . . .
C2 C 0.68630(9) 0.12153(7) 0.34633(5) 0.0147(3) Uani 1 1 d . . .
C3 C 0.64929(9) 0.07250(8) 0.38249(5) 0.0191(3) Uani 1 1 d . . .
H3A H 0.6372 0.0890 0.4163 0.023 Uiso 1 1 calc R . .
C4 C 0.62975(10) -0.00034(8) 0.36973(6) 0.0244(3) Uani 1 1 d . . .
H4B H 0.6033 -0.0331 0.3946 0.029 Uiso 1 1 calc R . .
C5 C 0.64905(11) -0.02525(8) 0.32035(6) 0.0268(3) Uani 1 1 d . . .
H5A H 0.6369 -0.0752 0.3116 0.032 Uiso 1 1 calc R . .
C6 C 0.68587(11) 0.02299(8) 0.28419(6) 0.0244(3) Uani 1 1 d . . .
H6A H 0.6994 0.0061 0.2506 0.029 Uiso 1 1 calc R . .
C7 C 0.70322(10) 0.09629(7) 0.29676(5) 0.0175(3) Uani 1 1 d . . .
H7A H 0.7268 0.1294 0.2714 0.021 Uiso 1 1 calc R . .
C8 C 0.62007(11) 0.25763(7) 0.29535(5) 0.0197(3) Uani 1 1 d . . .
C9 C 0.52072(11) 0.23498(8) 0.30151(6) 0.0243(3) Uani 1 1 d . . .
H9A H 0.5003 0.2127 0.3326 0.029 Uiso 1 1 calc R . .
C10 C 0.45121(12) 0.24480(8) 0.26229(6) 0.0318(4) Uani 1 1 d . . .
H10A H 0.3837 0.2296 0.2672 0.038 Uiso 1 1 calc R . .
C11 C 0.47917(14) 0.27624(8) 0.21645(6) 0.0344(4) Uani 1 1 d . . .
H11A H 0.4314 0.2829 0.1900 0.041 Uiso 1 1 calc R . .
C12 C 0.57751(14) 0.29781(8) 0.20969(6) 0.0340(4) Uani 1 1 d . . .
H12A H 0.5977 0.3186 0.1781 0.041 Uiso 1 1 calc R . .
C13 C 0.64728(12) 0.28944(8) 0.24869(6) 0.0261(3) Uani 1 1 d . . .
H13A H 0.7143 0.3055 0.2436 0.031 Uiso 1 1 calc R . .
C14 C 0.80233(10) 0.27565(7) 0.41930(5) 0.0178(3) Uani 1 1 d . . .
H14A H 0.7429 0.3015 0.4331 0.021 Uiso 1 1 calc R . .
H14B H 0.8274 0.3041 0.3897 0.021 Uiso 1 1 calc R . .
C15 C 0.88265(10) 0.27194(7) 0.45966(5) 0.0158(3) Uani 1 1 d . . .
C16 C 0.89970(11) 0.33038(7) 0.49267(6) 0.0220(3) Uani 1 1 d . . .
H16A H 0.8612 0.3742 0.4900 0.026 Uiso 1 1 calc R . .
C17 C 0.97331(11) 0.32401(8) 0.52951(6) 0.0286(3) Uani 1 1 d . . .
H17A H 0.9851 0.3632 0.5527 0.034 Uiso 1 1 calc R . .
C18 C 1.02985(11) 0.26008(8) 0.53238(6) 0.0251(3) Uani 1 1 d . . .
H18A H 1.0816 0.2551 0.5570 0.030 Uiso 1 1 calc R . .
C19 C 1.00916(10) 0.20390(7) 0.49858(5) 0.0189(3) Uani 1 1 d . . .
H19A H 1.0476 0.1600 0.5003 0.023 Uiso 1 1 calc R . .
C20 C 0.81783(10) 0.01284(7) 0.50776(5) 0.0152(3) Uani 1 1 d . . .
C21 C 0.80876(10) 0.07814(7) 0.54278(5) 0.0164(3) Uani 1 1 d . . .
C22 C 0.86521(10) 0.08028(8) 0.58737(5) 0.0195(3) Uani 1 1 d . . .
H22A H 0.9069 0.0397 0.5960 0.023 Uiso 1 1 calc R . .
C23 C 0.86130(11) 0.14095(9) 0.61941(6) 0.0267(3) Uani 1 1 d . . .
H23A H 0.9008 0.1421 0.6496 0.032 Uiso 1 1 calc R . .
C24 C 0.79975(12) 0.19989(9) 0.60742(6) 0.0315(4) Uani 1 1 d . . .
H24A H 0.7976 0.2416 0.6292 0.038 Uiso 1 1 calc R . .
C25 C 0.74158(12) 0.19803(8) 0.56391(6) 0.0281(3) Uani 1 1 d . . .
H25A H 0.6985 0.2381 0.5561 0.034 Uiso 1 1 calc R . .
C26 C 0.74615(11) 0.13731(8) 0.53148(5) 0.0219(3) Uani 1 1 d . . .
H26A H 0.7063 0.1363 0.5015 0.026 Uiso 1 1 calc R . .
C27 C 0.76735(10) -0.06765(7) 0.57235(5) 0.0168(3) Uani 1 1 d . . .
C28 C 0.81931(10) -0.11229(7) 0.60668(5) 0.0185(3) Uani 1 1 d . . .
H28A H 0.8811 -0.1339 0.5966 0.022 Uiso 1 1 calc R . .
C29 C 0.78216(11) -0.12552(7) 0.65524(5) 0.0219(3) Uani 1 1 d . . .
H29A H 0.8192 -0.1554 0.6782 0.026 Uiso 1 1 calc R . .
C30 C 0.69155(11) -0.09555(8) 0.67048(5) 0.0250(3) Uani 1 1 d . . .
H30A H 0.6667 -0.1042 0.7039 0.030 Uiso 1 1 calc R . .
C31 C 0.63750(11) -0.05282(9) 0.63638(6) 0.0249(3) Uani 1 1 d . . .
H31A H 0.5746 -0.0329 0.6463 0.030 Uiso 1 1 calc R . .
C32 C 0.67466(11) -0.03894(8) 0.58795(6) 0.0222(3) Uani 1 1 d . . .
H32A H 0.6368 -0.0095 0.5650 0.027 Uiso 1 1 calc R . .
C33 C 0.85962(10) -0.03285(7) 0.42584(5) 0.0162(3) Uani 1 1 d . . .
H33A H 0.7953 -0.0593 0.4216 0.019 Uiso 1 1 calc R . .
H33B H 0.9085 -0.0673 0.4412 0.019 Uiso 1 1 calc R . .
C34 C 0.89738(9) -0.00848(7) 0.37431(5) 0.0139(3) Uani 1 1 d . . .
C35 C 0.91099(10) -0.05915(7) 0.33485(5) 0.0201(3) Uani 1 1 d . . .
H35A H 0.8943 -0.1095 0.3396 0.024 Uiso 1 1 calc R . .
C36 C 0.94900(11) -0.03502(8) 0.28882(5) 0.0235(3) Uani 1 1 d . . .
H36A H 0.9597 -0.0688 0.2617 0.028 Uiso 1 1 calc R . .
C37 C 0.97144(10) 0.03911(8) 0.28248(5) 0.0208(3) Uani 1 1 d . . .
H37A H 0.9976 0.0568 0.2511 0.025 Uiso 1 1 calc R . .
C38 C 0.95490(10) 0.08603(7) 0.32256(5) 0.0176(3) Uani 1 1 d . . .
H38A H 0.9695 0.1368 0.3183 0.021 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn N5 1.9441(11) . ?
Zn N2 1.9668(10) . ?
Zn N6 2.0490(10) . ?
Zn N3 2.0508(11) . ?
N1 C1 1.3105(16) . ?
N1 C8 1.4026(17) . ?
N2 C1 1.3437(16) . ?
N2 C14 1.4556(16) . ?
N3 C15 1.3458(16) . ?
N3 C19 1.3471(17) . ?
N4 C20 1.3094(16) . ?
N4 C27 1.4068(16) . ?
N5 C20 1.3421(16) . ?
N5 C33 1.4539(16) . ?
N6 C34 1.3399(16) . ?
N6 C38 1.3482(16) . ?
C1 C2 1.5061(17) . ?
C2 C3 1.3915(18) . ?
C2 C7 1.3962(18) . ?
C3 C4 1.390(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.395(2) . ?
C4 H4B 0.9500 . ?
C5 C6 1.381(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.3918(19) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.397(2) . ?
C8 C13 1.400(2) . ?
C9 C10 1.396(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.382(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.380(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.391(2) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.5069(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.3886(18) . ?
C16 C17 1.382(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.387(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.3797(19) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.5052(18) . ?
C21 C22 1.3907(19) . ?
C21 C26 1.3933(18) . ?
C22 C23 1.387(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.386(2) . ?
C23 H23A 0.9500 . ?
C24 C25 1.380(2) . ?
C24 H24A 0.9500 . ?
C25 C26 1.394(2) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.3957(19) . ?
C27 C32 1.403(2) . ?
C28 C29 1.3868(19) . ?
C28 H28A 0.9500 . ?
C29 C30 1.384(2) . ?
C29 H29A 0.9500 . ?
C30 C31 1.386(2) . ?
C30 H30A 0.9500 . ?
C31 C32 1.386(2) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.5079(17) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.3966(18) . ?
C35 C36 1.3801(19) . ?
C35 H35A 0.9500 . ?
C36 C37 1.3901(19) . ?
C36 H36A 0.9500 . ?
C37 C38 1.3710(19) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Zn N2 134.66(5) . . ?
N5 Zn N6 84.02(4) . . ?
N2 Zn N6 111.33(4) . . ?
N5 Zn N3 121.72(4) . . ?
N2 Zn N3 84.15(4) . . ?
N6 Zn N3 126.38(4) . . ?
C1 N1 C8 123.17(11) . . ?
C1 N2 C14 116.09(10) . . ?
C1 N2 Zn 126.07(8) . . ?
C14 N2 Zn 113.47(8) . . ?
C15 N3 C19 119.58(11) . . ?
C15 N3 Zn 110.76(8) . . ?
C19 N3 Zn 126.96(9) . . ?
C20 N4 C27 118.62(11) . . ?
C20 N5 C33 115.76(11) . . ?
C20 N5 Zn 130.35(9) . . ?
C33 N5 Zn 113.85(8) . . ?
C34 N6 C38 119.26(11) . . ?
C34 N6 Zn 110.92(8) . . ?
C38 N6 Zn 128.71(9) . . ?
N1 C1 N2 121.75(12) . . ?
N1 C1 C2 124.82(12) . . ?
N2 C1 C2 113.37(11) . . ?
C3 C2 C7 118.73(12) . . ?
C3 C2 C1 120.95(12) . . ?
C7 C2 C1 120.17(12) . . ?
C4 C3 C2 120.83(13) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 119.85(14) . . ?
C3 C4 H4B 120.1 . . ?
C5 C4 H4B 120.1 . . ?
C6 C5 C4 119.75(13) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C7 120.28(14) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C6 C7 C2 120.53(13) . . ?
C6 C7 H7A 119.7 . . ?
C2 C7 H7A 119.7 . . ?
C9 C8 C13 117.93(13) . . ?
C9 C8 N1 123.07(13) . . ?
C13 C8 N1 118.56(13) . . ?
C10 C9 C8 120.47(14) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C11 C10 C9 120.94(16) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C12 C11 C10 119.04(14) . . ?
C12 C11 H11A 120.5 . . ?
C10 C11 H11A 120.5 . . ?
C11 C12 C13 120.68(15) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C12 C13 C8 120.91(15) . . ?
C12 C13 H13A 119.5 . . ?
C8 C13 H13A 119.5 . . ?
N2 C14 C15 110.98(10) . . ?
N2 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
N2 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N3 C15 C16 121.05(12) . . ?
N3 C15 C14 117.64(11) . . ?
C16 C15 C14 121.30(12) . . ?
C17 C16 C15 119.18(13) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 C18 119.62(13) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C19 C18 C17 118.44(13) . . ?
C19 C18 H18A 120.8 . . ?
C17 C18 H18A 120.8 . . ?
N3 C19 C18 122.09(13) . . ?
N3 C19 H19A 119.0 . . ?
C18 C19 H19A 119.0 . . ?
N4 C20 N5 122.27(12) . . ?
N4 C20 C21 123.06(12) . . ?
N5 C20 C21 114.53(11) . . ?
C22 C21 C26 118.78(12) . . ?
C22 C21 C20 119.40(12) . . ?
C26 C21 C20 121.82(12) . . ?
C23 C22 C21 120.70(13) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C24 C23 C22 119.99(14) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C25 C24 C23 120.10(14) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 119.92(14) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C21 C26 C25 120.50(14) . . ?
C21 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C28 C27 C32 117.76(12) . . ?
C28 C27 N4 119.93(12) . . ?
C32 C27 N4 122.27(12) . . ?
C29 C28 C27 121.01(13) . . ?
C29 C28 H28A 119.5 . . ?
C27 C28 H28A 119.5 . . ?
C30 C29 C28 120.55(13) . . ?
C30 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C29 C30 C31 119.23(13) . . ?
C29 C30 H30A 120.4 . . ?
C31 C30 H30A 120.4 . . ?
C32 C31 C30 120.44(13) . . ?
C32 C31 H31A 119.8 . . ?
C30 C31 H31A 119.8 . . ?
C31 C32 C27 120.97(14) . . ?
C31 C32 H32A 119.5 . . ?
C27 C32 H32A 119.5 . . ?
N5 C33 C34 111.39(11) . . ?
N5 C33 H33A 109.4 . . ?
C34 C33 H33A 109.3 . . ?
N5 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
N6 C34 C35 121.19(12) . . ?
N6 C34 C33 117.95(11) . . ?
C35 C34 C33 120.86(12) . . ?
C36 C35 C34 119.04(12) . . ?
C36 C35 H35A 120.5 . . ?
C34 C35 H35A 120.5 . . ?
C35 C36 C37 119.44(12) . . ?
C35 C36 H36A 120.3 . . ?
C37 C36 H36A 120.3 . . ?
C38 C37 C36 118.47(13) . . ?
C38 C37 H37A 120.8 . . ?
C36 C37 H37A 120.8 . . ?
N6 C38 C37 122.59(12) . . ?
N6 C38 H38A 118.7 . . ?
C37 C38 H38A 118.7 . . ?

_diffrn_measured_fraction_theta_max 0.897
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.049

