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

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

data_gn055_5
_database_code_depnum_ccdc_archive 'CCDC 1476928'
_audit_update_record             
;
2016-04-28 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H46 N3 Zn'
_chemical_formula_weight         562.11

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   14.328(2)
_cell_length_b                   8.7698(13)
_cell_length_c                   25.005(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.489(7)
_cell_angle_gamma                90
_cell_volume                     3136.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6883
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      28.24

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             1204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.808
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.601014
_exptl_absorpt_correction_T_max  0.745686
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11644
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.597
_diffrn_reflns_theta_max         28.338
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measured_fraction_theta_full 0.890
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_Laue_measured_fraction_full 0.890
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_point_group_measured_fraction_full 0.890
_reflns_number_total             11644
_reflns_number_gt                4787
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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       'APEX II, Bruker (2012)'
_computing_cell_refinement       'APEX II, Bruker (2012)'
_computing_data_reduction        'XPREP, Bruker (2012)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2015)'
_computing_publication_material  'SHELXTL, Bruker (2015)'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0779P)²+8.1259P] 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         5714
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1768
_refine_ls_wR_factor_gt          0.1723
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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 0.89739(5) 0.89055(8) 0.61006(3) 0.03034(18) Uani 1 1 d . . . . .
N1 N 0.9294(3) 1.0499(5) 0.55895(17) 0.0220(9) Uani 1 1 d . . . . .
N2 N 1.0210(3) 1.0194(5) 0.65185(17) 0.0265(10) Uani 1 1 d . . . . .
N3 N 0.7689(3) 0.9105(5) 0.55321(18) 0.0251(10) Uani 1 1 d . . . . .
C1 C 1.1387(4) 1.2199(8) 0.6379(2) 0.0396(15) Uani 1 1 d . . . . .
H1A H 1.1530 1.2870 0.6082 0.059 Uiso 1 1 calc R U . . .
H1B H 1.1233 1.2818 0.6688 0.059 Uiso 1 1 calc R U . . .
H1C H 1.1931 1.1558 0.6477 0.059 Uiso 1 1 calc R U . . .
C2 C 1.0560(3) 1.1197(6) 0.6210(2) 0.0258(11) Uani 1 1 d . . . . .
C3 C 1.0081(3) 1.1380(5) 0.5677(2) 0.0224(11) Uani 1 1 d . . . . .
C4 C 1.0343(4) 1.2399(6) 0.5296(2) 0.0271(12) Uani 1 1 d . . . . .
H4A H 1.0889 1.2999 0.5366 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9824(4) 1.2569(6) 0.4811(2) 0.0269(12) Uani 1 1 d . . . . .
H5A H 1.0036 1.3200 0.4535 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8982(4) 1.1777(6) 0.4748(2) 0.0245(11) Uani 1 1 d . . . . .
H6A H 0.8577 1.1942 0.4438 0.029 Uiso 1 1 calc R U . . .
C7 C 0.8733(3) 1.0748(5) 0.5136(2) 0.0218(11) Uani 1 1 d . . . . .
C8 C 0.7829(4) 0.9967(6) 0.5123(2) 0.0253(11) Uani 1 1 d . . . . .
C9 C 0.7109(4) 1.0229(7) 0.4667(2) 0.0360(14) Uani 1 1 d . . . . .
H9A H 0.7366 1.0916 0.4404 0.054 Uiso 1 1 calc R U . . .
H9B H 0.6945 0.9253 0.4496 0.054 Uiso 1 1 calc R U . . .
H9C H 0.6549 1.0688 0.4806 0.054 Uiso 1 1 calc R U . . .
C10 C 1.0560(4) 0.9937(7) 0.7065(2) 0.0289(12) Uani 1 1 d . . . . .
C11 C 1.0011(4) 1.0460(7) 0.7478(2) 0.0355(14) Uani 1 1 d . . . . .
C12 C 1.0274(5) 1.0123(9) 0.7998(2) 0.0472(17) Uani 1 1 d . . . . .
H12A H 0.9915 1.0492 0.8277 0.057 Uiso 1 1 calc R U . . .
C13 C 1.1073(5) 0.9234(9) 0.8123(3) 0.0517(19) Uani 1 1 d . . . . .
H13A H 1.1253 0.9000 0.8486 0.062 Uiso 1 1 calc R U . . .
C14 C 1.1593(4) 0.8704(8) 0.7719(3) 0.0446(16) Uani 1 1 d . . . . .
H14A H 1.2125 0.8088 0.7806 0.053 Uiso 1 1 calc R U . . .
C15 C 1.1355(4) 0.9053(7) 0.7178(2) 0.0312(12) Uani 1 1 d . . . . .
C16 C 0.9147(5) 1.1431(9) 0.7338(3) 0.0545(19) Uani 1 1 d . . . . .
H16A H 0.8897 1.1122 0.6972 0.065 Uiso 1 1 calc R U . . .
C17 C 0.9384(8) 1.3101(12) 0.7316(5) 0.104(4) Uani 1 1 d . . . . .
H17A H 0.9883 1.3256 0.7070 0.157 Uiso 1 1 calc R U . . .
H17B H 0.8829 1.3678 0.7189 0.157 Uiso 1 1 calc R U . . .
H17C H 0.9597 1.3456 0.7675 0.157 Uiso 1 1 calc R U . . .
C18 C 0.8382(6) 1.1181(16) 0.7716(4) 0.107(4) Uani 1 1 d . . . . .
H18A H 0.8231 1.0092 0.7728 0.160 Uiso 1 1 calc R U . . .
H18B H 0.8593 1.1532 0.8075 0.160 Uiso 1 1 calc R U . . .
H18C H 0.7825 1.1754 0.7589 0.160 Uiso 1 1 calc R U . . .
C19 C 1.1919(4) 0.8371(8) 0.6744(3) 0.0419(15) Uani 1 1 d . . . . .
H19A H 1.1761 0.8953 0.6407 0.050 Uiso 1 1 calc R U . . .
C20 C 1.2968(5) 0.8502(12) 0.6865(3) 0.070(3) Uani 1 1 d . . . . .
H20A H 1.3295 0.8044 0.6572 0.106 Uiso 1 1 calc R U . . .
H20B H 1.3141 0.9580 0.6901 0.106 Uiso 1 1 calc R U . . .
H20C H 1.3144 0.7966 0.7200 0.106 Uiso 1 1 calc R U . . .
C21 C 1.1633(6) 0.6699(9) 0.6642(3) 0.058(2) Uani 1 1 d . . . . .
H21A H 1.2003 0.6273 0.6360 0.087 Uiso 1 1 calc R U . . .
H21B H 1.1747 0.6109 0.6972 0.087 Uiso 1 1 calc R U . . .
H21C H 1.0967 0.6652 0.6527 0.087 Uiso 1 1 calc R U . . .
C22 C 0.6803(4) 0.8397(7) 0.5595(2) 0.0289(12) Uani 1 1 d . . . . .
C23 C 0.6079(4) 0.9261(7) 0.5799(2) 0.0342(14) Uani 1 1 d . . . . .
C24 C 0.5234(4) 0.8528(7) 0.5863(3) 0.0392(15) Uani 1 1 d . . . . .
H24A H 0.4735 0.9085 0.6002 0.047 Uiso 1 1 calc R U . . .
C25 C 0.5097(5) 0.7015(9) 0.5729(3) 0.0487(18) Uani 1 1 d . . . . .
H25A H 0.4510 0.6542 0.5771 0.058 Uiso 1 1 calc R U . . .
C26 C 0.5818(4) 0.6211(8) 0.5537(2) 0.0420(16) Uani 1 1 d . . . . .
H26A H 0.5719 0.5172 0.5441 0.050 Uiso 1 1 calc R U . . .
C27 C 0.6685(5) 0.6849(7) 0.5477(2) 0.0355(14) Uani 1 1 d . . . . .
C28 C 0.6208(5) 1.0893(7) 0.5969(3) 0.0434(15) Uani 1 1 d . . . . .
H28A H 0.6682 1.1344 0.5738 0.052 Uiso 1 1 calc R U . . .
C29 C 0.6624(6) 1.0959(10) 0.6545(4) 0.076(3) Uani 1 1 d . . . . .
H29A H 0.6708 1.2026 0.6654 0.115 Uiso 1 1 calc R U . . .
H29B H 0.6201 1.0453 0.6782 0.115 Uiso 1 1 calc R U . . .
H29C H 0.7231 1.0441 0.6569 0.115 Uiso 1 1 calc R U . . .
C30 C 0.5333(6) 1.1868(9) 0.5894(4) 0.069(2) Uani 1 1 d . . . . .
H30A H 0.5475 1.2911 0.6013 0.103 Uiso 1 1 calc R U . . .
H30B H 0.5118 1.1878 0.5514 0.103 Uiso 1 1 calc R U . . .
H30C H 0.4842 1.1442 0.6105 0.103 Uiso 1 1 calc R U . . .
C31 C 0.7474(5) 0.5906(7) 0.5272(3) 0.0457(17) Uani 1 1 d . . . . .
H31A H 0.8053 0.6543 0.5311 0.055 Uiso 1 1 calc R U . . .
C32 C 0.7661(7) 0.4447(9) 0.5611(4) 0.078(3) Uani 1 1 d . . . . .
H32A H 0.7761 0.4723 0.5989 0.117 Uiso 1 1 calc R U . . .
H32B H 0.7121 0.3762 0.5564 0.117 Uiso 1 1 calc R U . . .
H32C H 0.8218 0.3930 0.5492 0.117 Uiso 1 1 calc R U . . .
C33 C 0.7318(6) 0.5507(12) 0.4687(3) 0.078(3) Uani 1 1 d . . . . .
H33A H 0.7846 0.4900 0.4574 0.116 Uiso 1 1 calc R U . . .
H33B H 0.6739 0.4917 0.4632 0.116 Uiso 1 1 calc R U . . .
H33C H 0.7268 0.6446 0.4474 0.116 Uiso 1 1 calc R U . . .
C34 C 0.8799(5) 0.7198(9) 0.6589(3) 0.061(2) Uani 1 1 d . . . . .
H34A H 0.8131 0.7054 0.6634 0.091 Uiso 1 1 calc R U . . .
H34B H 0.9122 0.7417 0.6937 0.091 Uiso 1 1 calc R U . . .
H34C H 0.9058 0.6267 0.6439 0.091 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C34 1.958(6) . ?
Zn1 N1 1.966(4) . ?
Zn1 N3 2.264(4) . ?
Zn1 N2 2.298(5) . ?
N1 C7 1.368(7) . ?
N1 C3 1.373(6) . ?
N2 C2 1.292(7) . ?
N2 C10 1.444(7) . ?
N3 C8 1.297(7) . ?
N3 C22 1.430(7) . ?
C1 C2 1.514(7) . ?
C2 C3 1.471(7) . ?
C3 C4 1.375(7) . ?
C4 C5 1.391(8) . ?
C5 C6 1.393(7) . ?
C6 C7 1.388(7) . ?
C7 C8 1.463(7) . ?
C8 C9 1.508(8) . ?
C10 C15 1.393(8) . ?
C10 C11 1.413(8) . ?
C11 C12 1.362(9) . ?
C11 C16 1.525(9) . ?
C12 C13 1.404(10) . ?
C13 C14 1.372(10) . ?
C14 C15 1.407(8) . ?
C15 C19 1.515(9) . ?
C16 C17 1.505(13) . ?
C16 C18 1.506(11) . ?
C19 C20 1.519(10) . ?
C19 C21 1.540(11) . ?
C22 C27 1.398(8) . ?
C22 C23 1.406(8) . ?
C23 C24 1.388(8) . ?
C23 C28 1.501(9) . ?
C24 C25 1.379(10) . ?
C25 C26 1.362(10) . ?
C26 C27 1.379(8) . ?
C27 C31 1.515(9) . ?
C28 C30 1.520(10) . ?
C28 C29 1.527(11) . ?
C31 C33 1.509(10) . ?
C31 C32 1.548(11) . ?

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
C34 Zn1 N1 173.0(3) . . ?
C34 Zn1 N3 108.7(3) . . ?
N1 Zn1 N3 75.51(16) . . ?
C34 Zn1 N2 102.5(3) . . ?
N1 Zn1 N2 75.08(16) . . ?
N3 Zn1 N2 145.34(16) . . ?
C7 N1 C3 118.5(4) . . ?
C7 N1 Zn1 120.3(3) . . ?
C3 N1 Zn1 121.2(3) . . ?
C2 N2 C10 123.2(5) . . ?
C2 N2 Zn1 112.3(3) . . ?
C10 N2 Zn1 124.5(3) . . ?
C8 N3 C22 121.4(4) . . ?
C8 N3 Zn1 112.4(3) . . ?
C22 N3 Zn1 126.2(3) . . ?
N2 C2 C3 116.0(4) . . ?
N2 C2 C1 123.6(5) . . ?
C3 C2 C1 120.3(5) . . ?
N1 C3 C4 120.9(5) . . ?
N1 C3 C2 114.6(4) . . ?
C4 C3 C2 124.4(5) . . ?
C3 C4 C5 121.2(5) . . ?
C4 C5 C6 117.4(5) . . ?
C7 C6 C5 120.1(5) . . ?
N1 C7 C6 121.4(5) . . ?
N1 C7 C8 114.7(4) . . ?
C6 C7 C8 123.7(5) . . ?
N3 C8 C7 115.8(5) . . ?
N3 C8 C9 123.6(5) . . ?
C7 C8 C9 120.6(5) . . ?
C15 C10 C11 121.1(5) . . ?
C15 C10 N2 120.8(5) . . ?
C11 C10 N2 117.7(5) . . ?
C12 C11 C10 119.5(6) . . ?
C12 C11 C16 121.0(6) . . ?
C10 C11 C16 119.5(5) . . ?
C11 C12 C13 120.5(6) . . ?
C14 C13 C12 119.7(6) . . ?
C13 C14 C15 121.6(6) . . ?
C10 C15 C14 117.6(5) . . ?
C10 C15 C19 122.7(5) . . ?
C14 C15 C19 119.6(6) . . ?
C17 C16 C18 109.9(8) . . ?
C17 C16 C11 111.7(7) . . ?
C18 C16 C11 112.7(7) . . ?
C15 C19 C20 113.1(6) . . ?
C15 C19 C21 110.3(6) . . ?
C20 C19 C21 110.8(6) . . ?
C27 C22 C23 121.1(5) . . ?
C27 C22 N3 119.7(5) . . ?
C23 C22 N3 119.1(5) . . ?
C24 C23 C22 117.4(6) . . ?
C24 C23 C28 120.2(6) . . ?
C22 C23 C28 122.4(5) . . ?
C25 C24 C23 122.0(6) . . ?
C26 C25 C24 119.0(6) . . ?
C25 C26 C27 122.4(6) . . ?
C26 C27 C22 118.0(6) . . ?
C26 C27 C31 120.8(6) . . ?
C22 C27 C31 121.2(5) . . ?
C23 C28 C30 114.5(6) . . ?
C23 C28 C29 109.7(6) . . ?
C30 C28 C29 111.5(7) . . ?
C33 C31 C27 112.6(7) . . ?
C33 C31 C32 110.4(7) . . ?
C27 C31 C32 112.0(6) . . ?

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 N2 C2 C3 -176.1(5) . . . . ?
Zn1 N2 C2 C3 3.4(6) . . . . ?
C10 N2 C2 C1 1.2(9) . . . . ?
Zn1 N2 C2 C1 -179.4(4) . . . . ?
C7 N1 C3 C4 -5.5(7) . . . . ?
Zn1 N1 C3 C4 174.3(4) . . . . ?
C7 N1 C3 C2 171.1(4) . . . . ?
Zn1 N1 C3 C2 -9.2(6) . . . . ?
N2 C2 C3 N1 2.8(7) . . . . ?
C1 C2 C3 N1 -174.5(5) . . . . ?
N2 C2 C3 C4 179.2(5) . . . . ?
C1 C2 C3 C4 1.9(8) . . . . ?
N1 C3 C4 C5 -0.2(8) . . . . ?
C2 C3 C4 C5 -176.3(5) . . . . ?
C3 C4 C5 C6 6.1(8) . . . . ?
C4 C5 C6 C7 -6.4(8) . . . . ?
C3 N1 C7 C6 5.1(7) . . . . ?
Zn1 N1 C7 C6 -174.7(4) . . . . ?
C3 N1 C7 C8 -169.1(4) . . . . ?
Zn1 N1 C7 C8 11.1(6) . . . . ?
C5 C6 C7 N1 0.9(8) . . . . ?
C5 C6 C7 C8 174.6(5) . . . . ?
C22 N3 C8 C7 173.9(5) . . . . ?
Zn1 N3 C8 C7 -5.9(6) . . . . ?
C22 N3 C8 C9 -3.7(8) . . . . ?
Zn1 N3 C8 C9 176.6(4) . . . . ?
N1 C7 C8 N3 -2.2(7) . . . . ?
C6 C7 C8 N3 -176.3(5) . . . . ?
N1 C7 C8 C9 175.4(5) . . . . ?
C6 C7 C8 C9 1.3(8) . . . . ?
C2 N2 C10 C15 -80.3(7) . . . . ?
Zn1 N2 C10 C15 100.3(5) . . . . ?
C2 N2 C10 C11 106.9(6) . . . . ?
Zn1 N2 C10 C11 -72.5(6) . . . . ?
C15 C10 C11 C12 1.5(9) . . . . ?
N2 C10 C11 C12 174.3(6) . . . . ?
C15 C10 C11 C16 179.7(6) . . . . ?
N2 C10 C11 C16 -7.5(9) . . . . ?
C10 C11 C12 C13 -1.5(10) . . . . ?
C16 C11 C12 C13 -179.7(7) . . . . ?
C11 C12 C13 C14 0.2(11) . . . . ?
C12 C13 C14 C15 1.2(11) . . . . ?
C11 C10 C15 C14 -0.2(9) . . . . ?
N2 C10 C15 C14 -172.8(5) . . . . ?
C11 C10 C15 C19 175.2(6) . . . . ?
N2 C10 C15 C19 2.7(8) . . . . ?
C13 C14 C15 C10 -1.1(10) . . . . ?
C13 C14 C15 C19 -176.7(7) . . . . ?
C12 C11 C16 C17 90.4(9) . . . . ?
C10 C11 C16 C17 -87.8(8) . . . . ?
C12 C11 C16 C18 -33.9(11) . . . . ?
C10 C11 C16 C18 147.9(8) . . . . ?
C10 C15 C19 C20 137.8(7) . . . . ?
C14 C15 C19 C20 -46.8(9) . . . . ?
C10 C15 C19 C21 -97.5(7) . . . . ?
C14 C15 C19 C21 77.9(7) . . . . ?
C8 N3 C22 C27 102.9(6) . . . . ?
Zn1 N3 C22 C27 -77.4(6) . . . . ?
C8 N3 C22 C23 -80.2(7) . . . . ?
Zn1 N3 C22 C23 99.5(5) . . . . ?
C27 C22 C23 C24 -2.1(8) . . . . ?
N3 C22 C23 C24 -178.9(5) . . . . ?
C27 C22 C23 C28 175.2(6) . . . . ?
N3 C22 C23 C28 -1.7(8) . . . . ?
C22 C23 C24 C25 -0.4(9) . . . . ?
C28 C23 C24 C25 -177.7(6) . . . . ?
C23 C24 C25 C26 1.1(10) . . . . ?
C24 C25 C26 C27 0.8(10) . . . . ?
C25 C26 C27 C22 -3.1(9) . . . . ?
C25 C26 C27 C31 178.8(6) . . . . ?
C23 C22 C27 C26 3.8(9) . . . . ?
N3 C22 C27 C26 -179.4(5) . . . . ?
C23 C22 C27 C31 -178.1(6) . . . . ?
N3 C22 C27 C31 -1.3(8) . . . . ?
C24 C23 C28 C30 -34.0(9) . . . . ?
C22 C23 C28 C30 148.9(6) . . . . ?
C24 C23 C28 C29 92.3(7) . . . . ?
C22 C23 C28 C29 -84.8(8) . . . . ?
C26 C27 C31 C33 70.4(8) . . . . ?
C22 C27 C31 C33 -107.6(7) . . . . ?
C26 C27 C31 C32 -54.7(9) . . . . ?
C22 C27 C31 C32 127.2(7) . . . . ?

_refine_diff_density_max         0.843
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.093


# start Validation Reply Form
_vrf_PLAT029_gn055_5             
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.890 Note  
RESPONSE: Experiment was cut short, missing two additional framesets, due to
 an instrument cooling system malfunction causing excessive icing and sample
 decomposition. However, collected data were enough to resolve the structure
 and obtain satisfactory values of refinement parameters despite of
 non-merohedral twinning of the sample. Considering the difficulties in
 growing acceptable quality crystals for this particular compound it was
 decided to use already collected data for structural model refinement without
 attempting to re-grow the crystal and recollect the data.
;
_vrf_PLAT911_gn055_5             
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600       1156 Report
RESPONSE: Experiment was cut short, missing two additional framesets, due to
 an instrument cooling system malfunction causing excessive icing and sample
 decomposition. However, collected data were enough to resolve the structure
 and obtain satisfactory values of refinement parameters despite of
 non-merohedral twinning of the sample. Considering the difficulties in
 growing acceptable quality crystals for this particular compound it was
 decided to use already collected data for structural model refinement without
 attempting to re-grow the crystal and recollect the data.
;
# end Validation Reply Form
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_gn039_5
_database_code_depnum_ccdc_archive 'CCDC 1476929'
_audit_update_record             
;
2016-04-28 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H53 Cl N5 Zn'
_chemical_formula_weight         704.69

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'
Cl Cl 0.1484 0.1585 '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                   8.8613(4)
_cell_length_b                   12.6319(6)
_cell_length_c                   17.9853(8)
_cell_angle_alpha                108.549(2)
_cell_angle_beta                 90.012(2)
_cell_angle_gamma                93.205(2)
_cell_volume                     1905.28(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.25

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             750
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.748
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.649428
_exptl_absorpt_correction_T_max  0.745685
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28106
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.741
_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             28106
_reflns_number_gt                15276
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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       'APEX II, Bruker (2012)'
_computing_cell_refinement       'APEX II, Bruker (2012)'
_computing_data_reduction        'XPREP, Bruker (2012)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2015)'
_computing_publication_material  'SHELXTL, Bruker (2015)'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0983P)²+1.0676P] 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         9342
_refine_ls_number_parameters     425
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1397
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_restrained_S_all      0.863
_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 0.54583(4) 0.95975(3) 0.73654(2) 0.03298(10) Uani 1 1 d . . . . .
Cl1 Cl 0.74659(9) 0.95803(7) 0.81051(5) 0.0480(2) Uani 1 1 d . . . . .
N1 N 0.4463(3) 0.95615(17) 0.63614(11) 0.0279(4) Uani 1 1 d . . . . .
N3 N 0.5343(3) 0.77380(17) 0.65672(13) 0.0310(4) Uani 1 1 d . . . . .
N2 N 0.5700(3) 1.13781(17) 0.73759(12) 0.0277(4) Uani 1 1 d . . . . .
N4 N 0.3679(3) 0.9469(2) 0.80895(13) 0.0345(5) Uani 1 1 d . . . . .
N5 N 0.0397(4) 0.8305(3) 0.93540(16) 0.0557(7) Uani 1 1 d . . . . .
C9 C 0.4138(5) 0.6453(2) 0.53396(19) 0.0486(8) Uani 1 1 d . . . . .
H9A H 0.3479 0.6543 0.4929 0.073 Uiso 1 1 calc R U . . .
H9B H 0.5078 0.6135 0.5107 0.073 Uiso 1 1 calc R U . . .
H9C H 0.3623 0.5949 0.5588 0.073 Uiso 1 1 calc R U . . .
C8 C 0.4496(3) 0.7578(2) 0.59485(15) 0.0322(5) Uani 1 1 d . . . . .
C7 C 0.3947(3) 0.8574(2) 0.58243(15) 0.0304(5) Uani 1 1 d . . . . .
C6 C 0.3058(3) 0.8562(3) 0.51918(17) 0.0380(6) Uani 1 1 d . . . . .
H6A H 0.2675 0.7870 0.4832 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2721(4) 0.9572(3) 0.50815(17) 0.0423(7) Uani 1 1 d . . . . .
H5A H 0.2091 0.9574 0.4655 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3317(3) 1.0565(2) 0.56023(17) 0.0363(6) Uani 1 1 d . . . . .
H4A H 0.3131 1.1255 0.5524 0.044 Uiso 1 1 calc R U . . .
C3 C 0.4189(3) 1.0553(2) 0.62412(15) 0.0279(5) Uani 1 1 d . . . . .
C2 C 0.4913(3) 1.1532(2) 0.68076(15) 0.0290(5) Uani 1 1 d . . . . .
C1 C 0.4777(4) 1.2661(2) 0.67019(18) 0.0455(7) Uani 1 1 d . . . . .
H1A H 0.4137 1.2579 0.6240 0.068 Uiso 1 1 calc R U . . .
H1B H 0.4323 1.3166 0.7168 0.068 Uiso 1 1 calc R U . . .
H1C H 0.5783 1.2972 0.6628 0.068 Uiso 1 1 calc R U . . .
C22 C 0.6223(3) 0.6866(2) 0.66572(17) 0.0358(6) Uani 1 1 d . . . . .
C21 C 0.3097(4) 1.3622(4) 0.8789(3) 0.0664(11) Uani 1 1 d . . . . .
H21A H 0.2069 1.3395 0.8901 0.100 Uiso 1 1 calc R U . . .
H21B H 0.3449 1.4306 0.9204 0.100 Uiso 1 1 calc R U . . .
H21C H 0.3098 1.3762 0.8284 0.100 Uiso 1 1 calc R U . . .
C20 C 0.4094(6) 1.2444(5) 0.9533(3) 0.0860(15) Uani 1 1 d . . . . .
H20A H 0.3045 1.2261 0.9642 0.129 Uiso 1 1 calc R U . . .
H20B H 0.4708 1.1810 0.9500 0.129 Uiso 1 1 calc R U . . .
H20C H 0.4493 1.3104 0.9955 0.129 Uiso 1 1 calc R U . . .
C19 C 0.4150(4) 1.2690(3) 0.87562(19) 0.0477(8) Uani 1 1 d . . . . .
H19A H 0.3774 1.2000 0.8330 0.057 Uiso 1 1 calc R U . . .
C23 C 0.5793(4) 0.6319(2) 0.71971(19) 0.0435(7) Uani 1 1 d . . . . .
C38 C 0.2310(3) 0.9068(3) 0.77866(17) 0.0369(6) Uani 1 1 d . . . . .
H38A H 0.2101 0.9042 0.7263 0.044 Uiso 1 1 calc R U . . .
C37 C 0.1188(3) 0.8692(3) 0.81770(18) 0.0422(7) Uani 1 1 d . . . . .
H37A H 0.0241 0.8411 0.7923 0.051 Uiso 1 1 calc R U . . .
C36 C 0.1438(4) 0.8724(3) 0.89586(18) 0.0424(7) Uani 1 1 d . . . . .
C35 C 0.2840(4) 0.9219(3) 0.92926(19) 0.0544(9) Uani 1 1 d . . . . .
H35A H 0.3050 0.9328 0.9831 0.065 Uiso 1 1 calc R U . . .
C10 C 0.6510(3) 1.2304(2) 0.79279(16) 0.0307(5) Uani 1 1 d . . . . .
C11 C 0.8047(3) 1.2515(2) 0.78190(18) 0.0365(6) Uani 1 1 d . . . . .
C12 C 0.8794(4) 1.3450(3) 0.8351(2) 0.0488(8) Uani 1 1 d . . . . .
H12A H 0.9832 1.3613 0.8277 0.059 Uiso 1 1 calc R U . . .
C15 C 0.5761(4) 1.2973(2) 0.85859(17) 0.0390(6) Uani 1 1 d . . . . .
C16 C 0.8909(3) 1.1757(2) 0.71487(19) 0.0401(6) Uani 1 1 d . . . . .
H16A H 0.8201 1.1115 0.6855 0.048 Uiso 1 1 calc R U . . .
C24 C 0.6755(5) 0.5557(3) 0.7322(2) 0.0571(10) Uani 1 1 d . . . . .
H24A H 0.6483 0.5177 0.7685 0.069 Uiso 1 1 calc R U . . .
C26 C 0.8500(4) 0.5890(3) 0.6403(3) 0.0607(10) Uani 1 1 d . . . . .
H26A H 0.9428 0.5737 0.6135 0.073 Uiso 1 1 calc R U . . .
C25 C 0.8089(5) 0.5343(3) 0.6931(3) 0.0644(11) Uani 1 1 d . . . . .
H25A H 0.8730 0.4818 0.7024 0.077 Uiso 1 1 calc R U . . .
C27 C 0.7583(4) 0.6660(3) 0.6253(2) 0.0446(7) Uani 1 1 d . . . . .
C28 C 0.4315(5) 0.6547(3) 0.7620(2) 0.0500(8) Uani 1 1 d . . . . .
H28A H 0.4052 0.7316 0.7644 0.060 Uiso 1 1 calc R U . . .
C30 C 0.3042(5) 0.5739(4) 0.7178(3) 0.0759(13) Uani 1 1 d . . . . .
H30A H 0.2102 0.5909 0.7467 0.114 Uiso 1 1 calc R U . . .
H30B H 0.2915 0.5815 0.6656 0.114 Uiso 1 1 calc R U . . .
H30C H 0.3287 0.4971 0.7124 0.114 Uiso 1 1 calc R U . . .
C14 C 0.6571(4) 1.3890(3) 0.9099(2) 0.0534(9) Uani 1 1 d . . . . .
H14A H 0.6081 1.4355 0.9544 0.064 Uiso 1 1 calc R U . . .
C13 C 0.8068(4) 1.4140(3) 0.8978(2) 0.0560(9) Uani 1 1 d . . . . .
H13A H 0.8591 1.4785 0.9326 0.067 Uiso 1 1 calc R U . . .
C18 C 0.9439(5) 1.2366(3) 0.6580(2) 0.0558(9) Uani 1 1 d . . . . .
H18A H 0.9991 1.1859 0.6153 0.084 Uiso 1 1 calc R U . . .
H18B H 0.8561 1.2613 0.6362 0.084 Uiso 1 1 calc R U . . .
H18C H 1.0106 1.3018 0.6858 0.084 Uiso 1 1 calc R U . . .
C17 C 1.0250(4) 1.1282(3) 0.7433(2) 0.0545(9) Uani 1 1 d . . . . .
H17A H 1.0769 1.0800 0.6981 0.082 Uiso 1 1 calc R U . . .
H17B H 1.0952 1.1897 0.7734 0.082 Uiso 1 1 calc R U . . .
H17C H 0.9895 1.0844 0.7768 0.082 Uiso 1 1 calc R U . . .
C34 C 0.3906(4) 0.9548(3) 0.88478(18) 0.0504(8) Uani 1 1 d . . . . .
H34A H 0.4860 0.9849 0.9086 0.060 Uiso 1 1 calc R U . . .
C33 C 0.9319(6) 0.8182(4) 0.6055(3) 0.0805(14) Uani 1 1 d . U . . .
H33A H 0.8959 0.8683 0.6550 0.121 Uiso 1 1 calc R U . . .
H33B H 1.0227 0.7836 0.6156 0.121 Uiso 1 1 calc R U . . .
H33C H 0.9562 0.8610 0.5698 0.121 Uiso 1 1 calc R U . . .
C32 C 0.8612(8) 0.6481(4) 0.4914(3) 0.100(2) Uani 1 1 d . U . . .
H32A H 0.7804 0.5906 0.4687 0.150 Uiso 1 1 calc R U . . .
H32B H 0.8850 0.6899 0.4550 0.150 Uiso 1 1 calc R U . . .
H32C H 0.9515 0.6125 0.5008 0.150 Uiso 1 1 calc R U . . .
C31 C 0.8095(4) 0.7277(3) 0.5685(2) 0.0502(8) Uani 1 1 d . U . . .
H31A H 0.7204 0.7652 0.5565 0.060 Uiso 1 1 calc R U . . .
C39 C -0.0918(4) 0.7630(4) 0.8961(2) 0.0639(10) Uani 1 1 d . . . . .
H39A H -0.1537 0.7406 0.9343 0.096 Uiso 1 1 calc R U . . .
H39B H -0.1514 0.8065 0.8716 0.096 Uiso 1 1 calc R U . . .
H39C H -0.0595 0.6961 0.8557 0.096 Uiso 1 1 calc R U . . .
C40 C 0.0679(6) 0.8368(5) 1.0165(2) 0.0821(15) Uani 1 1 d . . . . .
H40A H -0.0194 0.8025 1.0356 0.123 Uiso 1 1 calc R U . . .
H40B H 0.1581 0.7967 1.0195 0.123 Uiso 1 1 calc R U . . .
H40C H 0.0840 0.9153 1.0490 0.123 Uiso 1 1 calc R U . . .
C29 C 0.4444(7) 0.6529(5) 0.8464(3) 0.0836(14) Uani 1 1 d . . . . .
H29A H 0.5271 0.7056 0.8740 0.125 Uiso 1 1 calc R U . . .
H29B H 0.3494 0.6747 0.8733 0.125 Uiso 1 1 calc R U . . .
H29C H 0.4650 0.5773 0.8461 0.125 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.996(2) . ?
Zn1 N4 2.077(2) . ?
Zn1 Cl1 2.2264(8) . ?
Zn1 N2 2.242(2) . ?
Zn1 N3 2.327(2) . ?
N1 C3 1.371(3) . ?
N1 C7 1.366(3) . ?
N3 C8 1.297(4) . ?
N3 C22 1.434(3) . ?
N2 C2 1.307(3) . ?
N2 C10 1.427(3) . ?
N4 C38 1.335(4) . ?
N4 C34 1.350(4) . ?
N5 C36 1.350(4) . ?
N5 C39 1.446(5) . ?
N5 C40 1.457(5) . ?
C9 C8 1.510(4) . ?
C8 C7 1.455(4) . ?
C7 C6 1.379(4) . ?
C6 C5 1.400(4) . ?
C5 C4 1.382(4) . ?
C4 C3 1.389(4) . ?
C3 C2 1.446(4) . ?
C2 C1 1.509(4) . ?
C22 C27 1.401(4) . ?
C22 C23 1.401(4) . ?
C21 C19 1.529(5) . ?
C20 C19 1.524(6) . ?
C19 C15 1.507(4) . ?
C23 C24 1.390(5) . ?
C23 C28 1.511(5) . ?
C38 C37 1.366(4) . ?
C37 C36 1.411(4) . ?
C36 C35 1.403(5) . ?
C35 C34 1.369(5) . ?
C10 C11 1.399(4) . ?
C10 C15 1.408(4) . ?
C11 C12 1.393(4) . ?
C11 C16 1.517(4) . ?
C12 C13 1.373(5) . ?
C15 C14 1.392(4) . ?
C16 C18 1.524(5) . ?
C16 C17 1.519(5) . ?
C24 C25 1.371(6) . ?
C26 C25 1.380(6) . ?
C26 C27 1.391(5) . ?
C27 C31 1.525(5) . ?
C28 C30 1.517(6) . ?
C28 C29 1.530(5) . ?
C14 C13 1.380(5) . ?
C33 C31 1.518(6) . ?
C32 C31 1.519(6) . ?

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 N4 104.53(10) . . ?
N1 Zn1 Cl1 153.01(7) . . ?
N4 Zn1 Cl1 102.19(7) . . ?
N1 Zn1 N2 76.05(8) . . ?
N4 Zn1 N2 107.60(9) . . ?
Cl1 Zn1 N2 99.44(6) . . ?
N1 Zn1 N3 73.71(8) . . ?
N4 Zn1 N3 97.58(9) . . ?
Cl1 Zn1 N3 99.13(6) . . ?
N2 Zn1 N3 144.55(7) . . ?
C3 N1 C7 119.7(2) . . ?
C3 N1 Zn1 118.95(17) . . ?
C7 N1 Zn1 121.16(17) . . ?
C8 N3 C22 121.1(2) . . ?
C8 N3 Zn1 111.87(17) . . ?
C22 N3 Zn1 126.58(17) . . ?
C2 N2 C10 119.9(2) . . ?
C2 N2 Zn1 111.75(17) . . ?
C10 N2 Zn1 128.28(16) . . ?
C38 N4 C34 115.9(3) . . ?
C38 N4 Zn1 120.63(19) . . ?
C34 N4 Zn1 121.9(2) . . ?
C36 N5 C39 121.5(3) . . ?
C36 N5 C40 120.7(3) . . ?
C39 N5 C40 117.1(3) . . ?
N3 C8 C7 116.4(2) . . ?
N3 C8 C9 124.4(3) . . ?
C7 C8 C9 119.1(2) . . ?
N1 C7 C6 120.9(3) . . ?
N1 C7 C8 114.8(2) . . ?
C6 C7 C8 124.2(3) . . ?
C7 C6 C5 119.7(3) . . ?
C4 C5 C6 119.1(3) . . ?
C3 C4 C5 119.9(3) . . ?
N1 C3 C4 120.6(2) . . ?
N1 C3 C2 114.6(2) . . ?
C4 C3 C2 124.8(2) . . ?
N2 C2 C3 117.3(2) . . ?
N2 C2 C1 123.5(2) . . ?
C3 C2 C1 119.2(2) . . ?
C27 C22 C23 121.4(3) . . ?
C27 C22 N3 118.3(3) . . ?
C23 C22 N3 120.0(3) . . ?
C15 C19 C20 109.7(3) . . ?
C15 C19 C21 112.9(3) . . ?
C20 C19 C21 109.2(3) . . ?
C24 C23 C22 118.1(3) . . ?
C24 C23 C28 121.4(3) . . ?
C22 C23 C28 120.5(3) . . ?
N4 C38 C37 124.6(3) . . ?
C38 C37 C36 119.8(3) . . ?
N5 C36 C35 122.7(3) . . ?
N5 C36 C37 122.0(3) . . ?
C35 C36 C37 115.3(3) . . ?
C34 C35 C36 120.4(3) . . ?
C11 C10 C15 121.0(3) . . ?
C11 C10 N2 119.5(2) . . ?
C15 C10 N2 119.5(3) . . ?
C12 C11 C10 118.2(3) . . ?
C12 C11 C16 119.8(3) . . ?
C10 C11 C16 122.0(3) . . ?
C13 C12 C11 121.7(3) . . ?
C14 C15 C10 118.0(3) . . ?
C14 C15 C19 120.2(3) . . ?
C10 C15 C19 121.7(3) . . ?
C11 C16 C18 111.1(3) . . ?
C11 C16 C17 112.5(3) . . ?
C18 C16 C17 109.7(3) . . ?
C25 C24 C23 121.4(4) . . ?
C25 C26 C27 121.3(4) . . ?
C24 C25 C26 119.9(3) . . ?
C26 C27 C22 117.9(3) . . ?
C26 C27 C31 119.9(3) . . ?
C22 C27 C31 122.2(3) . . ?
C30 C28 C23 111.5(3) . . ?
C30 C28 C29 110.8(4) . . ?
C23 C28 C29 111.9(4) . . ?
C13 C14 C15 121.6(3) . . ?
C14 C13 C12 119.4(3) . . ?
C35 C34 N4 123.7(3) . . ?
C32 C31 C33 111.0(4) . . ?
C32 C31 C27 111.9(3) . . ?
C33 C31 C27 111.1(3) . . ?

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
C22 N3 C8 C7 -165.6(2) . . . . ?
Zn1 N3 C8 C7 7.0(3) . . . . ?
C22 N3 C8 C9 10.6(4) . . . . ?
Zn1 N3 C8 C9 -176.9(2) . . . . ?
C3 N1 C7 C6 -4.8(4) . . . . ?
Zn1 N1 C7 C6 169.9(2) . . . . ?
C3 N1 C7 C8 171.0(2) . . . . ?
Zn1 N1 C7 C8 -14.2(3) . . . . ?
N3 C8 C7 N1 3.1(4) . . . . ?
C9 C8 C7 N1 -173.2(3) . . . . ?
N3 C8 C7 C6 178.8(3) . . . . ?
C9 C8 C7 C6 2.5(4) . . . . ?
N1 C7 C6 C5 2.3(4) . . . . ?
C8 C7 C6 C5 -173.2(3) . . . . ?
C7 C6 C5 C4 1.4(5) . . . . ?
C6 C5 C4 C3 -2.5(5) . . . . ?
C7 N1 C3 C4 3.8(4) . . . . ?
Zn1 N1 C3 C4 -171.1(2) . . . . ?
C7 N1 C3 C2 -174.3(2) . . . . ?
Zn1 N1 C3 C2 10.9(3) . . . . ?
C5 C4 C3 N1 -0.1(4) . . . . ?
C5 C4 C3 C2 177.7(3) . . . . ?
C10 N2 C2 C3 176.5(2) . . . . ?
Zn1 N2 C2 C3 -6.4(3) . . . . ?
C10 N2 C2 C1 -1.2(4) . . . . ?
Zn1 N2 C2 C1 175.8(2) . . . . ?
N1 C3 C2 N2 -1.9(3) . . . . ?
C4 C3 C2 N2 -179.9(3) . . . . ?
N1 C3 C2 C1 175.9(2) . . . . ?
C4 C3 C2 C1 -2.0(4) . . . . ?
C8 N3 C22 C27 78.8(4) . . . . ?
Zn1 N3 C22 C27 -92.6(3) . . . . ?
C8 N3 C22 C23 -107.4(3) . . . . ?
Zn1 N3 C22 C23 81.2(3) . . . . ?
C27 C22 C23 C24 -0.2(5) . . . . ?
N3 C22 C23 C24 -173.8(3) . . . . ?
C27 C22 C23 C28 -179.4(3) . . . . ?
N3 C22 C23 C28 6.9(4) . . . . ?
C34 N4 C38 C37 -3.4(5) . . . . ?
Zn1 N4 C38 C37 162.8(2) . . . . ?
N4 C38 C37 C36 0.6(5) . . . . ?
C39 N5 C36 C35 -169.1(4) . . . . ?
C40 N5 C36 C35 1.0(6) . . . . ?
C39 N5 C36 C37 11.0(6) . . . . ?
C40 N5 C36 C37 -178.9(4) . . . . ?
C38 C37 C36 N5 -176.3(3) . . . . ?
C38 C37 C36 C35 3.8(5) . . . . ?
N5 C36 C35 C34 174.6(4) . . . . ?
C37 C36 C35 C34 -5.4(5) . . . . ?
C2 N2 C10 C11 -96.4(3) . . . . ?
Zn1 N2 C10 C11 87.1(3) . . . . ?
C2 N2 C10 C15 85.5(3) . . . . ?
Zn1 N2 C10 C15 -91.0(3) . . . . ?
C15 C10 C11 C12 -4.3(4) . . . . ?
N2 C10 C11 C12 177.6(3) . . . . ?
C15 C10 C11 C16 175.3(3) . . . . ?
N2 C10 C11 C16 -2.8(4) . . . . ?
C10 C11 C12 C13 1.5(5) . . . . ?
C16 C11 C12 C13 -178.2(3) . . . . ?
C11 C10 C15 C14 3.9(4) . . . . ?
N2 C10 C15 C14 -178.0(3) . . . . ?
C11 C10 C15 C19 -173.7(3) . . . . ?
N2 C10 C15 C19 4.4(4) . . . . ?
C20 C19 C15 C14 -60.7(5) . . . . ?
C21 C19 C15 C14 61.3(4) . . . . ?
C20 C19 C15 C10 116.9(4) . . . . ?
C21 C19 C15 C10 -121.1(3) . . . . ?
C12 C11 C16 C18 -65.6(4) . . . . ?
C10 C11 C16 C18 114.8(3) . . . . ?
C12 C11 C16 C17 57.9(4) . . . . ?
C10 C11 C16 C17 -121.8(3) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C28 C23 C24 C25 179.3(4) . . . . ?
C23 C24 C25 C26 0.1(6) . . . . ?
C27 C26 C25 C24 -0.2(7) . . . . ?
C25 C26 C27 C22 0.1(6) . . . . ?
C25 C26 C27 C31 178.1(4) . . . . ?
C23 C22 C27 C26 0.1(5) . . . . ?
N3 C22 C27 C26 173.9(3) . . . . ?
C23 C22 C27 C31 -177.8(3) . . . . ?
N3 C22 C27 C31 -4.1(5) . . . . ?
C24 C23 C28 C30 -87.8(4) . . . . ?
C22 C23 C28 C30 91.4(4) . . . . ?
C24 C23 C28 C29 36.9(5) . . . . ?
C22 C23 C28 C29 -143.9(3) . . . . ?
C10 C15 C14 C13 -0.6(5) . . . . ?
C19 C15 C14 C13 177.0(4) . . . . ?
C15 C14 C13 C12 -2.2(6) . . . . ?
C11 C12 C13 C14 1.7(6) . . . . ?
C36 C35 C34 N4 2.9(6) . . . . ?
C38 N4 C34 C35 1.6(5) . . . . ?
Zn1 N4 C34 C35 -164.4(3) . . . . ?
C26 C27 C31 C32 49.7(5) . . . . ?
C22 C27 C31 C32 -132.4(4) . . . . ?
C26 C27 C31 C33 -75.0(5) . . . . ?
C22 C27 C31 C33 102.9(4) . . . . ?

_refine_diff_density_max         0.543
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.063


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_gn028
_database_code_depnum_ccdc_archive 'CCDC 1476930'
_audit_update_record             
;
2016-04-28 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H43 Cl N3 Zn'
_chemical_formula_weight         582.52

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'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.6852(2)
_cell_length_b                   13.9641(4)
_cell_length_c                   25.8243(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.0765(12)
_cell_angle_gamma                90
_cell_volume                     3129.94(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      26.93

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      n/a
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             1236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.895
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6493
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'

_exptl_special_details           
; 
 Data collection is performed with three batch runs at phi = 0.00 deg 
 (650 frames), at phi = 120.00 deg (650 frames), and at phi = 240.00 deg 
 (650 frames). 
 Frame width = 0.30 deg in omega. 
 Data is merged, corrected for decay (if any), and treated with multi-scan 
 absorption corrections (if required). All symmetry-equivalent reflections 
 are merged for centrosymmetric data. 
 Friedel pairs are not merged for noncentrosymmetric data. 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30834
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.578
_diffrn_reflns_theta_max         28.245
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             6787
_reflns_number_gt                4943
_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       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'

_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)+(0.0606P)²+0.1917P] 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         6787
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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_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 0.91231(3) 0.11891(2) 0.89086(2) 0.02570(9) Uani 1 1 d . . . . .
Cl1 Cl 0.73315(8) 0.14709(5) 0.83286(3) 0.0535(2) Uani 1 1 d . . . . .
N1 N 1.05871(18) 0.07697(12) 0.94469(6) 0.0220(4) Uani 1 1 d . . . . .
N2 N 0.90783(19) 0.23604(12) 0.94497(6) 0.0246(4) Uani 1 1 d . . . . .
N3 N 1.03513(19) -0.00097(12) 0.85385(6) 0.0258(4) Uani 1 1 d . . . . .
C1 C 1.0077(3) 0.29100(16) 1.03065(9) 0.0375(5) Uani 1 1 d . . . . .
H1A H 0.9420 0.3466 1.0229 0.056 Uiso 1 1 calc R U . . .
H1B H 1.1153 0.3117 1.0346 0.056 Uiso 1 1 calc R U . . .
H1C H 0.9762 0.2610 1.0629 0.056 Uiso 1 1 calc R U . . .
C2 C 0.9920(2) 0.22002(14) 0.98707(7) 0.0239(4) Uani 1 1 d . . . . .
C3 C 1.0770(2) 0.13094(13) 0.98885(7) 0.0221(4) Uani 1 1 d . . . . .
C4 C 1.1783(2) 0.10057(15) 1.02849(8) 0.0259(5) Uani 1 1 d . . . . .
H4A H 1.1902 0.1374 1.0593 0.031 Uiso 1 1 calc R U . . .
C5 C 1.2618(2) 0.01674(16) 1.02320(8) 0.0291(5) Uani 1 1 d . . . . .
H5A H 1.3255 -0.0067 1.0511 0.035 Uiso 1 1 calc R U . . .
C6 C 1.2507(2) -0.03289(15) 0.97584(8) 0.0288(5) Uani 1 1 d . . . . .
H6A H 1.3131 -0.0876 0.9703 0.035 Uiso 1 1 calc R U . . .
C7 C 1.1487(2) -0.00141(14) 0.93764(7) 0.0233(4) Uani 1 1 d . . . . .
C8 C 1.1321(2) -0.04337(15) 0.88547(8) 0.0260(4) Uani 1 1 d . . . . .
C9 C 1.2289(3) -0.12783(16) 0.87085(9) 0.0383(6) Uani 1 1 d . . . . .
H9A H 1.2026 -0.1466 0.8351 0.057 Uiso 1 1 calc R U . . .
H9B H 1.2090 -0.1815 0.8941 0.057 Uiso 1 1 calc R U . . .
H9C H 1.3382 -0.1104 0.8739 0.057 Uiso 1 1 calc R U . . .
C10 C 0.8313(2) 0.32672(15) 0.93799(8) 0.0275(5) Uani 1 1 d . . . . .
C11 C 0.9112(3) 0.40214(16) 0.91537(9) 0.0368(5) Uani 1 1 d . . . . .
C12 C 0.8349(3) 0.48896(17) 0.90801(10) 0.0459(6) Uani 1 1 d . . . . .
H12A H 0.8862 0.5405 0.8919 0.055 Uiso 1 1 calc R U . . .
C13 C 0.6872(3) 0.50149(17) 0.92357(10) 0.0451(6) Uani 1 1 d . . . . .
H13A H 0.6382 0.5619 0.9192 0.054 Uiso 1 1 calc R U . . .
C14 C 0.6099(3) 0.42697(17) 0.94534(9) 0.0407(6) Uani 1 1 d . . . . .
H14A H 0.5075 0.4366 0.9560 0.049 Uiso 1 1 calc R U . . .
C15 C 0.6784(3) 0.33744(16) 0.95211(8) 0.0339(5) Uani 1 1 d . . . . .
C16 C 1.0722(3) 0.38962(18) 0.89588(12) 0.0538(8) Uani 1 1 d . . . . .
H16A H 1.1174 0.3313 0.9130 0.065 Uiso 1 1 calc R U . . .
C17 C 1.1785(3) 0.4735(2) 0.90951(13) 0.0620(8) Uani 1 1 d . . . . .
H17A H 1.1798 0.4844 0.9470 0.093 Uiso 1 1 calc R U . . .
H17B H 1.1409 0.5311 0.8915 0.093 Uiso 1 1 calc R U . . .
H17C H 1.2830 0.4588 0.8988 0.093 Uiso 1 1 calc R U . . .
C18 C 1.0666(5) 0.3719(3) 0.83821(16) 0.0995(15) Uani 1 1 d . . . . .
H18A H 0.9986 0.3174 0.8302 0.149 Uiso 1 1 calc R U . . .
H18B H 1.1705 0.3577 0.8268 0.149 Uiso 1 1 calc R U . . .
H18C H 1.0269 0.4291 0.8202 0.149 Uiso 1 1 calc R U . . .
C19 C 0.5858(3) 0.25433(19) 0.97216(10) 0.0478(7) Uani 1 1 d . . . . .
H19A H 0.6568 0.1981 0.9757 0.057 Uiso 1 1 calc R U . . .
C20 C 0.5239(4) 0.2744(3) 1.02541(11) 0.0704(9) Uani 1 1 d . . . . .
H20A H 0.6093 0.2915 1.0495 0.106 Uiso 1 1 calc R U . . .
H20B H 0.4722 0.2171 1.0381 0.106 Uiso 1 1 calc R U . . .
H20C H 0.4502 0.3275 1.0230 0.106 Uiso 1 1 calc R U . . .
C21 C 0.4542(4) 0.2261(2) 0.93437(13) 0.0701(9) Uani 1 1 d . . . . .
H21A H 0.4955 0.2127 0.9003 0.105 Uiso 1 1 calc R U . . .
H21B H 0.3797 0.2787 0.9314 0.105 Uiso 1 1 calc R U . . .
H21C H 0.4031 0.1687 0.9472 0.105 Uiso 1 1 calc R U . . .
C22 C 1.0132(2) -0.03205(15) 0.80099(8) 0.0280(5) Uani 1 1 d . . . . .
C23 C 1.0785(3) 0.02433(17) 0.76233(8) 0.0358(5) Uani 1 1 d . . . . .
C24 C 1.0529(3) -0.0042(2) 0.71114(9) 0.0493(7) Uani 1 1 d . . . . .
H24A H 1.0956 0.0325 0.6842 0.059 Uiso 1 1 calc R U . . .
C25 C 0.9673(3) -0.0841(2) 0.69847(9) 0.0519(7) Uani 1 1 d . . . . .
H25A H 0.9537 -0.1030 0.6633 0.062 Uiso 1 1 calc R U . . .
C26 C 0.9009(3) -0.13698(19) 0.73697(9) 0.0465(7) Uani 1 1 d . . . . .
H26A H 0.8400 -0.1913 0.7278 0.056 Uiso 1 1 calc R U . . .
C27 C 0.9215(3) -0.11214(16) 0.78880(8) 0.0336(5) Uani 1 1 d . . . . .
C28 C 1.1749(3) 0.11161(18) 0.77565(10) 0.0445(6) Uani 1 1 d . . . . .
H28A H 1.1369 0.1380 0.8088 0.053 Uiso 1 1 calc R U . . .
C29 C 1.1608(4) 0.1908(2) 0.73562(13) 0.0756(10) Uani 1 1 d . . . . .
H29A H 1.0523 0.2091 0.7306 0.113 Uiso 1 1 calc R U . . .
H29B H 1.2001 0.1681 0.7027 0.113 Uiso 1 1 calc R U . . .
H29C H 1.2209 0.2465 0.7477 0.113 Uiso 1 1 calc R U . . .
C30 C 1.3429(4) 0.0860(3) 0.78513(17) 0.0912(12) Uani 1 1 d . . . . .
H30A H 1.3518 0.0353 0.8113 0.137 Uiso 1 1 calc R U . . .
H30B H 1.3998 0.1427 0.7975 0.137 Uiso 1 1 calc R U . . .
H30C H 1.3860 0.0635 0.7528 0.137 Uiso 1 1 calc R U . . .
C31 C 0.8392(3) -0.16827(17) 0.82958(9) 0.0390(6) Uani 1 1 d . . . . .
H31A H 0.8924 -0.1541 0.8637 0.047 Uiso 1 1 calc R U . . .
C32 C 0.6734(3) -0.1342(2) 0.83295(12) 0.0565(7) Uani 1 1 d . . . . .
H32A H 0.6722 -0.0648 0.8386 0.085 Uiso 1 1 calc R U . . .
H32B H 0.6250 -0.1664 0.8619 0.085 Uiso 1 1 calc R U . . .
H32C H 0.6164 -0.1495 0.8006 0.085 Uiso 1 1 calc R U . . .
C33 C 0.8455(4) -0.27662(19) 0.82164(11) 0.0606(8) Uani 1 1 d . . . . .
H33A H 0.9532 -0.2970 0.8199 0.091 Uiso 1 1 calc R U . . .
H33B H 0.7898 -0.2935 0.7893 0.091 Uiso 1 1 calc R U . . .
H33C H 0.7978 -0.3088 0.8507 0.091 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.9400(16) . ?
Zn1 N2 2.1525(16) . ?
Zn1 Cl1 2.1566(6) . ?
Zn1 N3 2.2199(16) . ?
N1 C7 1.361(2) . ?
N1 C3 1.371(3) . ?
N2 C2 1.307(3) . ?
N2 C10 1.438(3) . ?
N3 C8 1.295(3) . ?
N3 C22 1.438(3) . ?
C1 C2 1.502(3) . ?
C2 C3 1.446(3) . ?
C3 C4 1.392(3) . ?
C4 C5 1.387(3) . ?
C5 C6 1.406(3) . ?
C6 C7 1.374(3) . ?
C7 C8 1.472(3) . ?
C8 C9 1.504(3) . ?
C10 C15 1.398(3) . ?
C10 C11 1.401(3) . ?
C11 C12 1.391(3) . ?
C11 C16 1.513(3) . ?
C12 C13 1.370(4) . ?
C13 C14 1.370(4) . ?
C14 C15 1.393(3) . ?
C15 C19 1.514(3) . ?
C16 C18 1.509(5) . ?
C16 C17 1.524(4) . ?
C19 C20 1.521(4) . ?
C19 C21 1.528(4) . ?
C22 C27 1.402(3) . ?
C22 C23 1.407(3) . ?
C23 C24 1.391(3) . ?
C23 C28 1.511(3) . ?
C24 C25 1.374(4) . ?
C25 C26 1.381(4) . ?
C26 C27 1.388(3) . ?
C27 C31 1.513(3) . ?
C28 C30 1.514(4) . ?
C28 C29 1.516(4) . ?
C31 C32 1.522(4) . ?
C31 C33 1.528(4) . ?

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 N2 77.94(7) . . ?
N1 Zn1 Cl1 172.05(5) . . ?
N2 Zn1 Cl1 106.42(5) . . ?
N1 Zn1 N3 76.60(6) . . ?
N2 Zn1 N3 150.79(6) . . ?
Cl1 Zn1 N3 100.63(5) . . ?
C7 N1 C3 120.22(17) . . ?
C7 N1 Zn1 120.78(13) . . ?
C3 N1 Zn1 118.89(13) . . ?
C2 N2 C10 119.78(17) . . ?
C2 N2 Zn1 112.78(13) . . ?
C10 N2 Zn1 127.36(13) . . ?
C8 N3 C22 121.41(17) . . ?
C8 N3 Zn1 112.65(13) . . ?
C22 N3 Zn1 125.95(13) . . ?
N2 C2 C3 116.29(17) . . ?
N2 C2 C1 122.91(18) . . ?
C3 C2 C1 120.74(18) . . ?
N1 C3 C4 119.70(17) . . ?
N1 C3 C2 113.75(17) . . ?
C4 C3 C2 126.42(18) . . ?
C5 C4 C3 120.25(19) . . ?
C4 C5 C6 118.83(19) . . ?
C7 C6 C5 119.27(19) . . ?
N1 C7 C6 121.33(18) . . ?
N1 C7 C8 113.88(17) . . ?
C6 C7 C8 124.70(18) . . ?
N3 C8 C7 115.80(17) . . ?
N3 C8 C9 123.84(19) . . ?
C7 C8 C9 120.31(18) . . ?
C15 C10 C11 121.2(2) . . ?
C15 C10 N2 120.04(19) . . ?
C11 C10 N2 118.72(19) . . ?
C12 C11 C10 118.1(2) . . ?
C12 C11 C16 119.8(2) . . ?
C10 C11 C16 122.0(2) . . ?
C13 C12 C11 121.2(2) . . ?
C12 C13 C14 120.1(2) . . ?
C13 C14 C15 121.3(2) . . ?
C14 C15 C10 118.0(2) . . ?
C14 C15 C19 120.1(2) . . ?
C10 C15 C19 121.90(19) . . ?
C18 C16 C11 110.5(3) . . ?
C18 C16 C17 110.6(2) . . ?
C11 C16 C17 113.2(2) . . ?
C15 C19 C20 112.2(2) . . ?
C15 C19 C21 112.0(2) . . ?
C20 C19 C21 110.1(2) . . ?
C27 C22 C23 121.82(19) . . ?
C27 C22 N3 120.55(19) . . ?
C23 C22 N3 117.51(19) . . ?
C24 C23 C22 117.4(2) . . ?
C24 C23 C28 121.0(2) . . ?
C22 C23 C28 121.6(2) . . ?
C25 C24 C23 121.7(2) . . ?
C24 C25 C26 119.9(2) . . ?
C25 C26 C27 121.2(2) . . ?
C26 C27 C22 117.9(2) . . ?
C26 C27 C31 119.6(2) . . ?
C22 C27 C31 122.40(19) . . ?
C23 C28 C30 111.7(2) . . ?
C23 C28 C29 113.8(2) . . ?
C30 C28 C29 109.6(3) . . ?
C27 C31 C32 110.5(2) . . ?
C27 C31 C33 113.5(2) . . ?
C32 C31 C33 110.9(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N2 C2 C3 -174.14(17) . . . . ?
Zn1 N2 C2 C3 2.8(2) . . . . ?
C10 N2 C2 C1 2.9(3) . . . . ?
Zn1 N2 C2 C1 179.91(16) . . . . ?
C7 N1 C3 C4 -5.7(3) . . . . ?
Zn1 N1 C3 C4 178.20(14) . . . . ?
C7 N1 C3 C2 170.32(17) . . . . ?
Zn1 N1 C3 C2 -5.8(2) . . . . ?
N2 C2 C3 N1 1.5(3) . . . . ?
C1 C2 C3 N1 -175.64(18) . . . . ?
N2 C2 C3 C4 177.19(19) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
N1 C3 C4 C5 0.8(3) . . . . ?
C2 C3 C4 C5 -174.70(19) . . . . ?
C3 C4 C5 C6 4.6(3) . . . . ?
C4 C5 C6 C7 -5.1(3) . . . . ?
C3 N1 C7 C6 5.2(3) . . . . ?
Zn1 N1 C7 C6 -178.75(15) . . . . ?
C3 N1 C7 C8 -171.30(17) . . . . ?
Zn1 N1 C7 C8 4.7(2) . . . . ?
C5 C6 C7 N1 0.2(3) . . . . ?
C5 C6 C7 C8 176.37(19) . . . . ?
C22 N3 C8 C7 177.12(18) . . . . ?
Zn1 N3 C8 C7 -3.4(2) . . . . ?
C22 N3 C8 C9 -0.4(3) . . . . ?
Zn1 N3 C8 C9 178.99(17) . . . . ?
N1 C7 C8 N3 -0.3(3) . . . . ?
C6 C7 C8 N3 -176.7(2) . . . . ?
N1 C7 C8 C9 177.37(19) . . . . ?
C6 C7 C8 C9 1.0(3) . . . . ?
C2 N2 C10 C15 -94.6(2) . . . . ?
Zn1 N2 C10 C15 88.9(2) . . . . ?
C2 N2 C10 C11 87.5(2) . . . . ?
Zn1 N2 C10 C11 -89.0(2) . . . . ?
C15 C10 C11 C12 1.0(3) . . . . ?
N2 C10 C11 C12 178.9(2) . . . . ?
C15 C10 C11 C16 -175.0(2) . . . . ?
N2 C10 C11 C16 2.9(3) . . . . ?
C10 C11 C12 C13 1.6(4) . . . . ?
C16 C11 C12 C13 177.7(2) . . . . ?
C11 C12 C13 C14 -2.1(4) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C13 C14 C15 C10 2.6(3) . . . . ?
C13 C14 C15 C19 -174.9(2) . . . . ?
C11 C10 C15 C14 -3.1(3) . . . . ?
N2 C10 C15 C14 179.07(19) . . . . ?
C11 C10 C15 C19 174.5(2) . . . . ?
N2 C10 C15 C19 -3.4(3) . . . . ?
C12 C11 C16 C18 -78.4(3) . . . . ?
C10 C11 C16 C18 97.5(3) . . . . ?
C12 C11 C16 C17 46.3(4) . . . . ?
C10 C11 C16 C17 -137.8(2) . . . . ?
C14 C15 C19 C20 -59.6(3) . . . . ?
C10 C15 C19 C20 122.9(2) . . . . ?
C14 C15 C19 C21 64.8(3) . . . . ?
C10 C15 C19 C21 -112.7(3) . . . . ?
C8 N3 C22 C27 79.3(3) . . . . ?
Zn1 N3 C22 C27 -100.1(2) . . . . ?
C8 N3 C22 C23 -104.8(2) . . . . ?
Zn1 N3 C22 C23 75.9(2) . . . . ?
C27 C22 C23 C24 -2.1(3) . . . . ?
N3 C22 C23 C24 -178.0(2) . . . . ?
C27 C22 C23 C28 178.9(2) . . . . ?
N3 C22 C23 C28 3.0(3) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C28 C23 C24 C25 179.1(3) . . . . ?
C23 C24 C25 C26 1.7(4) . . . . ?
C24 C25 C26 C27 -1.4(4) . . . . ?
C25 C26 C27 C22 -0.6(4) . . . . ?
C25 C26 C27 C31 176.3(2) . . . . ?
C23 C22 C27 C26 2.3(3) . . . . ?
N3 C22 C27 C26 178.1(2) . . . . ?
C23 C22 C27 C31 -174.5(2) . . . . ?
N3 C22 C27 C31 1.3(3) . . . . ?
C24 C23 C28 C30 -91.1(3) . . . . ?
C22 C23 C28 C30 87.9(3) . . . . ?
C24 C23 C28 C29 33.6(4) . . . . ?
C22 C23 C28 C29 -147.4(3) . . . . ?
C26 C27 C31 C32 -80.9(3) . . . . ?
C22 C27 C31 C32 95.9(3) . . . . ?
C26 C27 C31 C33 44.4(3) . . . . ?
C22 C27 C31 C33 -138.9(2) . . . . ?

_refine_diff_density_max         0.730
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.062

_shelxl_version_number           2013-4


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_gn057_5
_database_code_depnum_ccdc_archive 'CCDC 1476931'
_audit_update_record             
;
2016-04-28 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100.30 H133.20 N14 Zn2'
_chemical_formula_weight         1665.74

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                   14.5172(4)
_cell_length_b                   18.2605(5)
_cell_length_c                   19.9983(5)
_cell_angle_alpha                90.5750(17)
_cell_angle_beta                 109.8856(15)
_cell_angle_gamma                97.8222(16)
_cell_volume                     4929.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9079
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      24.51

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_F_000             1786
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.537
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.651904
_exptl_absorpt_correction_T_max  0.746068
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40318
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.988
_diffrn_reflns_theta_max         30.555
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             27446
_reflns_number_gt                13867
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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       'APEX II, Bruker (2012)'
_computing_cell_refinement       'APEX II, Bruker (2012)'
_computing_data_reduction        'XPREP, Bruker (2012)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2015)'
_computing_publication_material  'SHELXTL, Bruker (2015)'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0952P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27446
_refine_ls_number_parameters     1109
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.1996
_refine_ls_wR_factor_gt          0.1636
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.22230(3) 0.44609(2) 0.26196(2) 0.04827(12) Uani 1 1 d . . . . .
N1 N 0.13382(19) 0.35034(14) 0.24524(13) 0.0414(6) Uani 1 1 d . . . . .
N2 N 0.10163(19) 0.44765(14) 0.33172(13) 0.0427(6) Uani 1 1 d . . . . .
N3 N 0.30382(19) 0.38654(14) 0.22413(14) 0.0469(7) Uani 1 1 d . . . . .
N4 N 0.1364(2) 0.50901(15) 0.18085(13) 0.0466(7) Uani 1 1 d . . . . .
N5 N 0.31161(19) 0.53837(14) 0.32268(13) 0.0406(6) Uani 1 1 d . . . . .
N6 N -0.0470(3) 0.6165(2) 0.01510(16) 0.0731(10) Uani 1 1 d . . . . .
N7 N 0.4762(2) 0.74396(14) 0.41210(15) 0.0500(7) Uani 1 1 d . . . . .
C1 C -0.0366(3) 0.3652(2) 0.3482(2) 0.0722(12) Uani 1 1 d . . . . .
H1A H -0.0732 0.3161 0.3287 0.108 Uiso 1 1 calc R U . . .
H1B H -0.0055 0.3645 0.4000 0.108 Uiso 1 1 calc R U . . .
H1C H -0.0824 0.4018 0.3371 0.108 Uiso 1 1 calc R U . . .
C2 C 0.0413(2) 0.38541(18) 0.31598(17) 0.0453(8) Uani 1 1 d . . . . .
C3 C 0.0541(2) 0.33212(17) 0.26494(17) 0.0440(8) Uani 1 1 d . . . . .
C4 C -0.0115(3) 0.2681(2) 0.2396(2) 0.0577(9) Uani 1 1 d . . . . .
H4A H -0.0673 0.2567 0.2543 0.069 Uiso 1 1 calc R U . . .
C5 C 0.0061(3) 0.21911(19) 0.19082(19) 0.0585(10) Uani 1 1 d . . . . .
H5A H -0.0403 0.1760 0.1703 0.070 Uiso 1 1 calc R U . . .
C6 C 0.0887(2) 0.23416(17) 0.17395(16) 0.0459(8) Uani 1 1 d . . . . .
H6A H 0.1006 0.2010 0.1419 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1588(2) 0.29904(16) 0.20339(15) 0.0398(7) Uani 1 1 d . . . . .
C8 C 0.2498(2) 0.31751(16) 0.19553(15) 0.0412(7) Uani 1 1 d . . . . .
C9 C 0.2893(3) 0.2682(2) 0.15602(19) 0.0573(9) Uani 1 1 d . . . . .
H9A H 0.3546 0.2917 0.1568 0.086 Uiso 1 1 calc R U . . .
H9B H 0.2954 0.2209 0.1786 0.086 Uiso 1 1 calc R U . . .
H9C H 0.2441 0.2596 0.1066 0.086 Uiso 1 1 calc R U . . .
C10 C 0.0954(2) 0.50044(17) 0.38202(18) 0.0467(8) Uani 1 1 d . . . . .
C11 C 0.1658(3) 0.50685(19) 0.45063(18) 0.0528(9) Uani 1 1 d . . . . .
C12 C 0.1630(3) 0.5622(2) 0.4989(2) 0.0686(11) Uani 1 1 d . . . . .
H12A H 0.2090 0.5664 0.5463 0.082 Uiso 1 1 calc R U . . .
C13 C 0.0949(4) 0.6101(2) 0.4788(2) 0.0720(12) Uani 1 1 d . . . . .
H13A H 0.0950 0.6479 0.5119 0.086 Uiso 1 1 calc R U . . .
C14 C 0.0262(3) 0.6038(2) 0.4109(2) 0.0653(10) Uani 1 1 d . . . . .
H14A H -0.0208 0.6373 0.3975 0.078 Uiso 1 1 calc R U . . .
C15 C 0.0248(3) 0.5485(2) 0.3611(2) 0.0566(9) Uani 1 1 d . . . . .
C16 C 0.2420(3) 0.4555(2) 0.47265(19) 0.0587(9) Uani 1 1 d . . . . .
H16A H 0.2431 0.4307 0.4281 0.070 Uiso 1 1 calc R U . . .
C17 C 0.2122(4) 0.3951(3) 0.5161(3) 0.1087(18) Uani 1 1 d . . . . .
H17A H 0.2626 0.3621 0.5300 0.163 Uiso 1 1 calc R U . . .
H17B H 0.2064 0.4175 0.5589 0.163 Uiso 1 1 calc R U . . .
H17C H 0.1483 0.3665 0.4874 0.163 Uiso 1 1 calc R U . . .
C18 C 0.3458(3) 0.4956(2) 0.5116(2) 0.0740(12) Uani 1 1 d . . . . .
H18A H 0.3923 0.4596 0.5246 0.111 Uiso 1 1 calc R U . . .
H18B H 0.3652 0.5310 0.4805 0.111 Uiso 1 1 calc R U . . .
H18C H 0.3470 0.5222 0.5548 0.111 Uiso 1 1 calc R U . . .
C19 C -0.0505(3) 0.5447(2) 0.2861(2) 0.0663(11) Uani 1 1 d . . . . .
H19A H -0.0431 0.5007 0.2593 0.080 Uiso 1 1 calc R U . . .
C20 C -0.1562(3) 0.5339(3) 0.2875(3) 0.1120(19) Uani 1 1 d . . . . .
H20A H -0.1666 0.4897 0.3130 0.168 Uiso 1 1 calc R U . . .
H20B H -0.1663 0.5773 0.3118 0.168 Uiso 1 1 calc R U . . .
H20C H -0.2035 0.5277 0.2386 0.168 Uiso 1 1 calc R U . . .
C21 C -0.0331(3) 0.6128(2) 0.2469(2) 0.0776(12) Uani 1 1 d . . . . .
H21A H -0.0829 0.6084 0.1989 0.116 Uiso 1 1 calc R U . . .
H21B H -0.0382 0.6569 0.2730 0.116 Uiso 1 1 calc R U . . .
H21C H 0.0332 0.6172 0.2435 0.116 Uiso 1 1 calc R U . . .
C22 C 0.4076(2) 0.39391(16) 0.24458(17) 0.0425(7) Uani 1 1 d . . . . .
C23 C 0.4633(2) 0.35812(17) 0.30426(17) 0.0439(7) Uani 1 1 d . . . . .
C24 C 0.5659(2) 0.3697(2) 0.32534(19) 0.0525(8) Uani 1 1 d . . . . .
H24A H 0.6031 0.3454 0.3652 0.063 Uiso 1 1 calc R U . . .
C25 C 0.6147(3) 0.4146(2) 0.2907(2) 0.0589(9) Uani 1 1 d . . . . .
H25A H 0.6850 0.4216 0.3062 0.071 Uiso 1 1 calc R U . . .
C26 C 0.5612(3) 0.4503(2) 0.23237(19) 0.0598(10) Uani 1 1 d . . . . .
H26A H 0.5953 0.4820 0.2083 0.072 Uiso 1 1 calc R U . . .
C27 C 0.4576(3) 0.44012(18) 0.20859(17) 0.0487(8) Uani 1 1 d . . . . .
C28 C 0.4122(2) 0.31147(19) 0.34838(18) 0.0482(8) Uani 1 1 d . . . . .
H28A H 0.3406 0.2986 0.3186 0.058 Uiso 1 1 calc R U . . .
C29 C 0.4181(4) 0.3560(2) 0.4140(2) 0.0813(13) Uani 1 1 d . . . . .
H29A H 0.3915 0.4023 0.4000 0.122 Uiso 1 1 calc R U . . .
H29B H 0.3793 0.3274 0.4391 0.122 Uiso 1 1 calc R U . . .
H29C H 0.4873 0.3674 0.4455 0.122 Uiso 1 1 calc R U . . .
C30 C 0.4533(3) 0.2390(2) 0.3686(3) 0.0812(13) Uani 1 1 d . . . . .
H30A H 0.4489 0.2108 0.3254 0.122 Uiso 1 1 calc R U . . .
H30B H 0.5227 0.2498 0.3999 0.122 Uiso 1 1 calc R U . . .
H30C H 0.4146 0.2098 0.3935 0.122 Uiso 1 1 calc R U . . .
C31 C 0.4004(3) 0.4789(2) 0.14385(19) 0.0622(10) Uani 1 1 d . . . . .
H31A H 0.3283 0.4656 0.1364 0.075 Uiso 1 1 calc R U . . .
C32 C 0.4260(4) 0.5628(2) 0.1567(3) 0.0873(15) Uani 1 1 d . . . . .
H32A H 0.3883 0.5864 0.1143 0.131 Uiso 1 1 calc R U . . .
H32B H 0.4092 0.5784 0.1976 0.131 Uiso 1 1 calc R U . . .
H32C H 0.4971 0.5775 0.1665 0.131 Uiso 1 1 calc R U . . .
C33 C 0.4162(4) 0.4530(3) 0.0761(2) 0.0974(16) Uani 1 1 d . . . . .
H33A H 0.3783 0.4793 0.0358 0.146 Uiso 1 1 calc R U . . .
H33B H 0.4868 0.4636 0.0824 0.146 Uiso 1 1 calc R U . . .
H33C H 0.3938 0.3996 0.0668 0.146 Uiso 1 1 calc R U . . .
C34 C 0.1686(3) 0.57372(18) 0.16012(17) 0.0507(8) Uani 1 1 d . . . . .
H34A H 0.2354 0.5953 0.1844 0.061 Uiso 1 1 calc R U . . .
C35 C 0.1116(3) 0.6112(2) 0.10602(19) 0.0581(9) Uani 1 1 d . . . . .
H35A H 0.1392 0.6574 0.0943 0.070 Uiso 1 1 calc R U . . .
C36 C 0.0132(3) 0.5819(2) 0.06822(17) 0.0567(9) Uani 1 1 d . . . . .
C37 C -0.0205(3) 0.5130(2) 0.08926(18) 0.0560(9) Uani 1 1 d . . . . .
H37A H -0.0866 0.4896 0.0656 0.067 Uiso 1 1 calc R U . . .
C38 C 0.0418(2) 0.47993(19) 0.14380(17) 0.0498(8) Uani 1 1 d . . . . .
H38A H 0.0170 0.4333 0.1565 0.060 Uiso 1 1 calc R U . . .
C39 C -0.1480(3) 0.5826(3) -0.0239(2) 0.0805(14) Uani 1 1 d . . . . .
H39A H -0.1802 0.6155 -0.0602 0.121 Uiso 1 1 calc R U . . .
H39B H -0.1474 0.5351 -0.0470 0.121 Uiso 1 1 calc R U . . .
H39C H -0.1846 0.5742 0.0091 0.121 Uiso 1 1 calc R U . . .
C40 C -0.0108(4) 0.6875(3) -0.0054(2) 0.0992(17) Uani 1 1 d . . . . .
H40A H -0.0640 0.7043 -0.0445 0.149 Uiso 1 1 calc R U . . .
H40B H 0.0107 0.7236 0.0354 0.149 Uiso 1 1 calc R U . . .
H40C H 0.0452 0.6825 -0.0211 0.149 Uiso 1 1 calc R U . . .
C41 C 0.2703(2) 0.59475(18) 0.33773(17) 0.0459(8) Uani 1 1 d . . . . .
H41A H 0.2005 0.5870 0.3265 0.055 Uiso 1 1 calc R U . . .
C42 C 0.3208(2) 0.66289(17) 0.36814(16) 0.0449(7) Uani 1 1 d . . . . .
H42A H 0.2864 0.6997 0.3784 0.054 Uiso 1 1 calc R U . . .
C43 C 0.4236(2) 0.67758(16) 0.38392(15) 0.0409(7) Uani 1 1 d . . . . .
C44 C 0.4670(2) 0.61857(17) 0.36830(15) 0.0432(7) Uani 1 1 d . . . . .
H44A H 0.5365 0.6247 0.3780 0.052 Uiso 1 1 calc R U . . .
C45 C 0.4102(2) 0.55217(17) 0.33917(16) 0.0410(7) Uani 1 1 d . . . . .
H45A H 0.4427 0.5134 0.3301 0.049 Uiso 1 1 calc R U . . .
Zn2 Zn 0.29417(3) 0.03966(2) 0.73409(2) 0.04841(12) Uani 1 1 d . . . . .
N8 N 0.3997(2) 0.12179(14) 0.73900(13) 0.0447(6) Uani 1 1 d . . . . .
N9 N 0.37466(19) -0.01750(14) 0.69240(13) 0.0447(6) Uani 1 1 d . . . . .
N10 N 0.2358(2) 0.16382(15) 0.74788(13) 0.0506(7) Uani 1 1 d . . . . .
N11 N 0.1493(2) -0.01330(14) 0.70025(13) 0.0443(6) Uani 1 1 d . . . . .
N12 N 0.3180(2) 0.02015(15) 0.84231(13) 0.0485(7) Uani 1 1 d . . . . .
N13 N -0.1350(2) -0.13134(19) 0.66084(16) 0.0647(9) Uani 1 1 d . . . . .
N14 N 0.3881(3) -0.0151(2) 1.05908(16) 0.0795(11) Uani 1 1 d . . . . .
C46 C 0.4296(3) 0.8034(2) 0.4291(2) 0.0678(11) Uani 1 1 d . . . . .
H46A H 0.4798 0.8470 0.4490 0.102 Uiso 1 1 calc R U . . .
H46B H 0.3791 0.8159 0.3857 0.102 Uiso 1 1 calc R U . . .
H46C H 0.3986 0.7875 0.4641 0.102 Uiso 1 1 calc R U . . .
C47 C 0.5801(3) 0.7632(2) 0.42053(19) 0.0599(10) Uani 1 1 d . . . . .
H47A H 0.6042 0.8138 0.4420 0.090 Uiso 1 1 calc R U . . .
H47B H 0.6184 0.7287 0.4515 0.090 Uiso 1 1 calc R U . . .
H47C H 0.5878 0.7602 0.3738 0.090 Uiso 1 1 calc R U . . .
C50 C 0.5427(3) -0.0103(2) 0.68469(18) 0.0544(9) Uani 1 1 d . . . . .
H50A H 0.6018 0.0266 0.6932 0.082 Uiso 1 1 calc R U . . .
H50B H 0.5597 -0.0513 0.7156 0.082 Uiso 1 1 calc R U . . .
H50C H 0.5176 -0.0291 0.6347 0.082 Uiso 1 1 calc R U . . .
C51 C 0.4657(2) 0.02430(18) 0.70056(15) 0.0420(7) Uani 1 1 d . . . . .
C52 C 0.4811(2) 0.09748(17) 0.72707(15) 0.0402(7) Uani 1 1 d . . . . .
C53 C 0.5702(3) 0.14859(19) 0.74381(16) 0.0486(8) Uani 1 1 d . . . . .
H53A H 0.6283 0.1324 0.7410 0.058 Uiso 1 1 calc R U . . .
C54 C 0.5726(3) 0.2199(2) 0.76357(18) 0.0600(10) Uani 1 1 d . . . . .
H54A H 0.6330 0.2531 0.7759 0.072 Uiso 1 1 calc R U . . .
C55 C 0.4871(3) 0.2455(2) 0.76618(19) 0.0615(10) Uani 1 1 d . . . . .
H55A H 0.4874 0.2965 0.7760 0.074 Uiso 1 1 calc R U . . .
C56 C 0.4022(3) 0.19498(18) 0.75426(16) 0.0470(8) Uani 1 1 d . . . . .
C57 C 0.3092(3) 0.21714(19) 0.75540(17) 0.0530(9) Uani 1 1 d . . . . .
C58 C 0.3011(3) 0.2968(2) 0.7608(2) 0.0755(12) Uani 1 1 d . . . . .
H58A H 0.3651 0.3265 0.7661 0.113 Uiso 1 1 calc R U . . .
H58B H 0.2505 0.3095 0.7175 0.113 Uiso 1 1 calc R U . . .
H58C H 0.2825 0.3072 0.8023 0.113 Uiso 1 1 calc R U . . .
C59 C 0.3397(2) -0.07922(17) 0.64307(17) 0.0431(7) Uani 1 1 d . . . . .
C60 C 0.3209(2) -0.15070(18) 0.66693(18) 0.0464(8) Uani 1 1 d . . . . .
C61 C 0.2792(3) -0.21010(19) 0.6175(2) 0.0565(9) Uani 1 1 d . . . . .
H61A H 0.2661 -0.2577 0.6339 0.068 Uiso 1 1 calc R U . . .
C62 C 0.2562(3) -0.2025(2) 0.5459(2) 0.0624(10) Uani 1 1 d . . . . .
H62A H 0.2273 -0.2442 0.5130 0.075 Uiso 1 1 calc R U . . .
C63 C 0.2759(3) -0.1326(2) 0.52207(19) 0.0575(9) Uani 1 1 d . . . . .
H63A H 0.2610 -0.1272 0.4725 0.069 Uiso 1 1 calc R U . . .
C64 C 0.3169(2) -0.07059(18) 0.56900(17) 0.0477(8) Uani 1 1 d . . . . .
C65 C 0.3471(3) -0.16158(19) 0.74593(19) 0.0528(9) Uani 1 1 d . . . . .
H65A H 0.3585 -0.1115 0.7706 0.063 Uiso 1 1 calc R U . . .
C66 C 0.4433(3) -0.1943(2) 0.7757(2) 0.0705(11) Uani 1 1 d . . . . .
H66A H 0.4958 -0.1637 0.7638 0.106 Uiso 1 1 calc R U . . .
H66B H 0.4622 -0.1954 0.8275 0.106 Uiso 1 1 calc R U . . .
H66C H 0.4335 -0.2447 0.7548 0.106 Uiso 1 1 calc R U . . .
C67 C 0.2651(3) -0.2081(2) 0.7637(2) 0.0781(13) Uani 1 1 d . . . . .
H67A H 0.2860 -0.2132 0.8153 0.117 Uiso 1 1 calc R U . . .
H67B H 0.2056 -0.1839 0.7484 0.117 Uiso 1 1 calc R U . . .
H67C H 0.2504 -0.2571 0.7390 0.117 Uiso 1 1 calc R U . . .
C68 C 0.3279(3) 0.0050(2) 0.54058(17) 0.0539(9) Uani 1 1 d . . . . .
H68A H 0.3851 0.0360 0.5774 0.065 Uiso 1 1 calc R U . . .
C69 C 0.3514(4) 0.0049(3) 0.4717(2) 0.0923(15) Uani 1 1 d . . . . .
H69A H 0.3576 0.0555 0.4563 0.138 Uiso 1 1 calc R U . . .
H69B H 0.4138 -0.0145 0.4799 0.138 Uiso 1 1 calc R U . . .
H69C H 0.2979 -0.0265 0.4346 0.138 Uiso 1 1 calc R U . . .
C70 C 0.2376(3) 0.0418(2) 0.5310(2) 0.0754(12) Uani 1 1 d . . . . .
H70A H 0.2467 0.0908 0.5126 0.113 Uiso 1 1 calc R U . . .
H70B H 0.1791 0.0113 0.4973 0.113 Uiso 1 1 calc R U . . .
H70C H 0.2284 0.0473 0.5771 0.113 Uiso 1 1 calc R U . . .
C71 C 0.1411(3) 0.17988(19) 0.74457(18) 0.0531(9) Uani 1 1 d . . . . .
C72 C 0.1217(3) 0.1964(2) 0.8067(2) 0.0654(11) Uani 1 1 d . . . . .
C73 C 0.0236(4) 0.2019(3) 0.7995(2) 0.0825(13) Uani 1 1 d . . . . .
H73A H 0.0087 0.2128 0.8409 0.099 Uiso 1 1 calc R U . . .
C74 C -0.0521(3) 0.1920(3) 0.7347(3) 0.0818(13) Uani 1 1 d . . . . .
H74A H -0.1182 0.1953 0.7314 0.098 Uiso 1 1 calc R U . . .
C75 C -0.0300(3) 0.1769(2) 0.6743(2) 0.0696(11) Uani 1 1 d . . . . .
H75A H -0.0815 0.1716 0.6292 0.083 Uiso 1 1 calc R U . . .
C76 C 0.0651(3) 0.16948(19) 0.67780(18) 0.0529(9) Uani 1 1 d . . . . .
C77 C 0.2020(4) 0.2067(3) 0.8794(2) 0.0857(14) Uani 1 1 d . . . . .
H77A H 0.2663 0.2006 0.8736 0.103 Uiso 1 1 calc R U . . .
C78 C 0.1802(4) 0.1482(3) 0.9285(3) 0.113(2) Uani 1 1 d . . . . .
H78A H 0.2328 0.1557 0.9753 0.170 Uiso 1 1 calc R U . . .
H78B H 0.1165 0.1527 0.9339 0.170 Uiso 1 1 calc R U . . .
H78C H 0.1772 0.0987 0.9077 0.170 Uiso 1 1 calc R U . . .
C79 C 0.2125(4) 0.2836(3) 0.9138(3) 0.1047(18) Uani 1 1 d . . . . .
H79A H 0.2649 0.2884 0.9607 0.157 Uiso 1 1 calc R U . . .
H79B H 0.2296 0.3211 0.8836 0.157 Uiso 1 1 calc R U . . .
H79C H 0.1497 0.2908 0.9194 0.157 Uiso 1 1 calc R U . . .
C80 C 0.0876(3) 0.15127(19) 0.61135(18) 0.0550(9) Uani 1 1 d . . . . .
H80A H 0.1483 0.1265 0.6267 0.066 Uiso 1 1 calc R U . . .
C81 C 0.0052(3) 0.0973(2) 0.55851(19) 0.0698(11) Uani 1 1 d . . . . .
H81A H -0.0092 0.0530 0.5825 0.105 Uiso 1 1 calc R U . . .
H81B H -0.0545 0.1210 0.5399 0.105 Uiso 1 1 calc R U . . .
H81C H 0.0262 0.0833 0.5191 0.105 Uiso 1 1 calc R U . . .
C82 C 0.1112(4) 0.2201(2) 0.5755(2) 0.0867(14) Uani 1 1 d . . . . .
H82A H 0.1253 0.2061 0.5329 0.130 Uiso 1 1 calc R U . . .
H82B H 0.0543 0.2472 0.5617 0.130 Uiso 1 1 calc R U . . .
H82C H 0.1692 0.2517 0.6085 0.130 Uiso 1 1 calc R U . . .
C83 C 0.0903(2) 0.00202(18) 0.73630(17) 0.0476(8) Uani 1 1 d . . . . .
H83A H 0.1153 0.0410 0.7725 0.057 Uiso 1 1 calc R U . . .
C84 C -0.0024(2) -0.03419(19) 0.72469(17) 0.0495(8) Uani 1 1 d . . . . .
H84A H -0.0401 -0.0194 0.7517 0.059 Uiso 1 1 calc R U . . .
C85 C -0.0429(2) -0.09352(19) 0.67298(17) 0.0496(8) Uani 1 1 d . . . . .
C86 C 0.0185(2) -0.10988(18) 0.63559(16) 0.0477(8) Uani 1 1 d . . . . .
H86A H -0.0040 -0.1493 0.5999 0.057 Uiso 1 1 calc R U . . .
C87 C 0.1102(2) -0.06966(18) 0.64995(16) 0.0452(8) Uani 1 1 d . . . . .
H87A H 0.1491 -0.0821 0.6229 0.054 Uiso 1 1 calc R U . . .
C88 C -0.1979(3) -0.1083(3) 0.6978(2) 0.0792(13) Uani 1 1 d . . . . .
H88A H -0.2611 -0.1416 0.6826 0.119 Uiso 1 1 calc R U . . .
H88B H -0.1649 -0.1100 0.7493 0.119 Uiso 1 1 calc R U . . .
H88C H -0.2100 -0.0576 0.6864 0.119 Uiso 1 1 calc R U . . .
C89 C -0.1705(3) -0.1991(2) 0.6152(2) 0.0768(13) Uani 1 1 d . . . . .
H89A H -0.2380 -0.2183 0.6129 0.115 Uiso 1 1 calc R U . . .
H89B H -0.1705 -0.1886 0.5672 0.115 Uiso 1 1 calc R U . . .
H89C H -0.1270 -0.2360 0.6347 0.115 Uiso 1 1 calc R U . . .
C90 C 0.2826(3) -0.0421(2) 0.86557(18) 0.0539(9) Uani 1 1 d . . . . .
H90A H 0.2393 -0.0785 0.8307 0.065 Uiso 1 1 calc R U . . .
C91 C 0.3035(3) -0.0575(2) 0.93492(19) 0.0637(10) Uani 1 1 d . . . . .
H91A H 0.2771 -0.1038 0.9473 0.076 Uiso 1 1 calc R U . . .
C92 C 0.3655(3) -0.0036(2) 0.98878(17) 0.0605(10) Uani 1 1 d . . . . .
C93 C 0.4007(3) 0.0625(2) 0.96507(18) 0.0588(10) Uani 1 1 d . . . . .
H93A H 0.4410 0.1014 0.9984 0.071 Uiso 1 1 calc R U . . .
C94 C 0.3766(3) 0.0707(2) 0.89346(17) 0.0532(9) Uani 1 1 d . . . . .
H94A H 0.4034 0.1156 0.8789 0.064 Uiso 1 1 calc R U . . .
C95 C 0.3604(4) -0.0878(3) 1.0816(2) 0.1057(18) Uani 1 1 d . . . . .
H95A H 0.3822 -0.0864 1.1337 0.159 Uiso 1 1 calc R U . . .
H95B H 0.2883 -0.1016 1.0617 0.159 Uiso 1 1 calc R U . . .
H95C H 0.3921 -0.1244 1.0645 0.159 Uiso 1 1 calc R U . . .
C96 C 0.4457(4) 0.0418(3) 1.1124(2) 0.0905(15) Uani 1 1 d . . . . .
H96A H 0.4545 0.0235 1.1598 0.136 Uiso 1 1 calc R U . . .
H96B H 0.5107 0.0555 1.1076 0.136 Uiso 1 1 calc R U . . .
H96C H 0.4115 0.0852 1.1064 0.136 Uiso 1 1 calc R U . . .
C109 C 0.1064(7) -0.0396(6) 1.0100(4) 0.0822(17) Uani 0.3 1 d G . P A 1
C110 C 0.1625(7) 0.0215(5) 1.0542(5) 0.0822(17) Uani 0.3 1 d G . P A 1
H11D H 0.1759 0.0670 1.0343 0.099 Uiso 0.3 1 calc R U P A 1
C111 C 0.1989(7) 0.0161(5) 1.1276(5) 0.0822(17) Uani 0.3 1 d G . P A 1
H11E H 0.2372 0.0578 1.1578 0.099 Uiso 0.3 1 calc R U P A 1
C112 C 0.1793(7) -0.0505(6) 1.1568(4) 0.0822(17) Uani 0.3 1 d G . P A 1
H11F H 0.2042 -0.0542 1.2069 0.099 Uiso 0.3 1 calc R U P A 1
C113 C 0.1232(7) -0.1116(5) 1.1126(5) 0.0822(17) Uani 0.3 1 d G . P A 1
H11G H 0.1098 -0.1571 1.1325 0.099 Uiso 0.3 1 calc R U P A 1
C114 C 0.0868(7) -0.1061(5) 1.0392(5) 0.0822(17) Uani 0.3 1 d G . P A 1
H11H H 0.0485 -0.1479 1.0090 0.099 Uiso 0.3 1 calc R U P A 1
C115 C 0.0615(11) -0.0376(9) 0.9298(7) 0.0822(17) Uani 0.3 1 d . . P A 1
H11I H 0.0252 -0.0865 0.9094 0.123 Uiso 0.3 1 calc R U P A 1
H11J H 0.0159 -0.0009 0.9180 0.123 Uiso 0.3 1 calc R U P A 1
H11K H 0.1143 -0.0240 0.9100 0.123 Uiso 0.3 1 calc R U P A 1
C116 C -0.4030(7) 0.3098(8) 0.0173(8) 0.060(4) Uani 0.25 1 d G U P B 2
C117 C -0.3535(10) 0.3496(8) 0.0822(8) 0.084(7) Uani 0.25 1 d G U P B 2
H11A H -0.3895 0.3737 0.1053 0.101 Uiso 0.25 1 calc R U P B 2
C118 C -0.2513(10) 0.3543(8) 0.1132(6) 0.131(12) Uani 0.25 1 d G U P B 2
H11B H -0.2174 0.3815 0.1575 0.157 Uiso 0.25 1 calc R U P B 2
C119 C -0.1986(7) 0.3191(8) 0.0794(8) 0.069(5) Uani 0.25 1 d G U P B 2
H11C H -0.1287 0.3223 0.1006 0.083 Uiso 0.25 1 calc R U P B 2
C120 C -0.2481(10) 0.2793(7) 0.0145(8) 0.092(6) Uani 0.25 1 d G U P B 2
H12B H -0.2121 0.2553 -0.0086 0.111 Uiso 0.25 1 calc R U P B 2
C121 C -0.3503(11) 0.2747(7) -0.0165(6) 0.110(9) Uani 0.25 1 d G U P B 2
H12C H -0.3842 0.2474 -0.0608 0.132 Uiso 0.25 1 calc R U P B 2
C122 C -0.5089(14) 0.2882(14) -0.0227(10) 0.083(7) Uani 0.25 1 d . U P B 2
H12D H -0.5171 0.2601 -0.0669 0.125 Uiso 0.25 1 calc R U P B 2
H12E H -0.5395 0.2574 0.0062 0.125 Uiso 0.25 1 calc R U P B 2
H12F H -0.5407 0.3327 -0.0342 0.125 Uiso 0.25 1 calc R U P B 2
C123 C -0.3027(9) 0.3407(6) 0.0843(5) 0.088(6) Uani 0.35 1 d G U P C 3
C124 C -0.2787(11) 0.3222(7) 0.0253(8) 0.136(7) Uani 0.35 1 d G U P C 3
H12G H -0.2125 0.3342 0.0261 0.163 Uiso 0.35 1 calc R U P C 3
C125 C -0.3515(16) 0.2861(6) -0.0350(6) 0.114(7) Uani 0.35 1 d G U P C 3
H12H H -0.3351 0.2734 -0.0753 0.137 Uiso 0.35 1 calc R U P C 3
C126 C -0.4483(14) 0.2685(6) -0.0363(5) 0.131(8) Uani 0.35 1 d G U P C 3
H12I H -0.4980 0.2438 -0.0774 0.157 Uiso 0.35 1 calc R U P C 3
C127 C -0.4723(9) 0.2870(6) 0.0227(7) 0.146(8) Uani 0.35 1 d G U P C 3
H12J H -0.5385 0.2750 0.0219 0.175 Uiso 0.35 1 calc R U P C 3
C128 C -0.3995(9) 0.3231(6) 0.0830(5) 0.078(4) Uani 0.35 1 d G U P C 3
H12K H -0.4159 0.3358 0.1233 0.093 Uiso 0.35 1 calc R U P C 3
C129 C -0.2280(10) 0.3863(9) 0.1391(8) 0.089(5) Uani 0.35 1 d . U P C 3
H12L H -0.2525 0.3958 0.1778 0.134 Uiso 0.35 1 calc R U P C 3
H12M H -0.1695 0.3612 0.1573 0.134 Uiso 0.35 1 calc R U P C 3
H12N H -0.2101 0.4333 0.1202 0.134 Uiso 0.35 1 calc R U P C 3


_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 1.976(3) . ?
Zn1 N3 2.024(3) . ?
Zn1 N5 2.071(2) . ?
Zn1 N4 2.135(2) . ?
N1 C3 1.346(4) . ?
N1 C7 1.411(4) . ?
N2 C2 1.301(4) . ?
N2 C10 1.419(4) . ?
N3 C8 1.394(4) . ?
N3 C22 1.407(4) . ?
N4 C34 1.333(4) . ?
N4 C38 1.348(4) . ?
N5 C41 1.340(4) . ?
N5 C45 1.342(4) . ?
N6 C36 1.350(4) . ?
N6 C40 1.447(6) . ?
N6 C39 1.452(5) . ?
N7 C43 1.346(4) . ?
N7 C46 1.449(5) . ?
N7 C47 1.452(4) . ?
C1 C2 1.489(5) . ?
C2 C3 1.477(5) . ?
C3 C4 1.374(4) . ?
C4 C5 1.425(5) . ?
C5 C6 1.348(5) . ?
C6 C7 1.426(4) . ?
C7 C8 1.380(4) . ?
C8 C9 1.483(5) . ?
C10 C11 1.397(5) . ?
C10 C15 1.399(5) . ?
C11 C12 1.405(5) . ?
C11 C16 1.503(5) . ?
C12 C13 1.371(6) . ?
C13 C14 1.377(6) . ?
C14 C15 1.405(5) . ?
C15 C19 1.519(5) . ?
C16 C17 1.517(6) . ?
C16 C18 1.518(5) . ?
C19 C21 1.516(6) . ?
C19 C20 1.530(6) . ?
C22 C27 1.399(5) . ?
C22 C23 1.417(4) . ?
C23 C24 1.388(4) . ?
C23 C28 1.530(5) . ?
C24 C25 1.358(5) . ?
C25 C26 1.387(5) . ?
C26 C27 1.400(5) . ?
C27 C31 1.521(5) . ?
C28 C29 1.508(5) . ?
C28 C30 1.528(5) . ?
C31 C32 1.524(5) . ?
C31 C33 1.529(6) . ?
C34 C35 1.373(4) . ?
C35 C36 1.395(5) . ?
C36 C37 1.409(5) . ?
C37 C38 1.365(5) . ?
C41 C42 1.374(4) . ?
C42 C43 1.403(4) . ?
C43 C44 1.403(5) . ?
C44 C45 1.370(4) . ?
Zn2 N8 1.968(3) . ?
Zn2 N9 2.032(3) . ?
Zn2 N11 2.069(3) . ?
Zn2 N12 2.114(3) . ?
N8 C56 1.361(4) . ?
N8 C52 1.408(4) . ?
N9 C51 1.390(4) . ?
N9 C59 1.408(4) . ?
N10 C57 1.308(4) . ?
N10 C71 1.424(5) . ?
N11 C83 1.347(4) . ?
N11 C87 1.351(4) . ?
N12 C90 1.337(4) . ?
N12 C94 1.341(4) . ?
N13 C85 1.359(4) . ?
N13 C89 1.453(5) . ?
N13 C88 1.454(5) . ?
N14 C92 1.357(4) . ?
N14 C96 1.433(5) . ?
N14 C95 1.454(6) . ?
C50 C51 1.475(5) . ?
C51 C52 1.393(4) . ?
C52 C53 1.423(4) . ?
C53 C54 1.348(5) . ?
C54 C55 1.402(6) . ?
C55 C56 1.383(5) . ?
C56 C57 1.469(5) . ?
C57 C58 1.482(5) . ?
C59 C60 1.418(4) . ?
C59 C64 1.419(4) . ?
C60 C61 1.383(4) . ?
C60 C65 1.516(5) . ?
C61 C62 1.369(5) . ?
C62 C63 1.394(5) . ?
C63 C64 1.391(4) . ?
C64 C68 1.507(5) . ?
C65 C67 1.512(5) . ?
C65 C66 1.525(5) . ?
C68 C70 1.511(6) . ?
C68 C69 1.528(5) . ?
C71 C72 1.403(5) . ?
C71 C76 1.405(5) . ?
C72 C73 1.399(6) . ?
C72 C77 1.514(5) . ?
C73 C74 1.375(6) . ?
C74 C75 1.385(6) . ?
C75 C76 1.383(5) . ?
C76 C80 1.517(5) . ?
C77 C79 1.522(7) . ?
C77 C78 1.532(7) . ?
C80 C82 1.510(5) . ?
C80 C81 1.522(5) . ?
C83 C84 1.357(4) . ?
C84 C85 1.407(5) . ?
C85 C86 1.402(5) . ?
C86 C87 1.366(4) . ?
C90 C91 1.356(5) . ?
C91 C92 1.421(5) . ?
C92 C93 1.395(5) . ?
C93 C94 1.369(5) . ?
C109 C110 1.3900 . ?
C109 C114 1.3900 . ?
C109 C115 1.516(15) . ?
C110 C111 1.3900 . ?
C111 C112 1.3900 . ?
C112 C113 1.3900 . ?
C113 C114 1.3900 . ?
C116 C117 1.3900 . ?
C116 C121 1.3900 . ?
C116 C122 1.47(2) . ?
C117 C118 1.3900 . ?
C118 C119 1.3900 . ?
C119 C120 1.3900 . ?
C120 C121 1.3900 . ?
C123 C124 1.3900 . ?
C123 C128 1.3900 . ?
C123 C129 1.413(16) . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
C126 C127 1.3900 . ?
C127 C128 1.3900 . ?

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 82.64(11) . . ?
N1 Zn1 N5 155.05(10) . . ?
N3 Zn1 N5 109.88(11) . . ?
N1 Zn1 N4 101.43(10) . . ?
N3 Zn1 N4 110.94(11) . . ?
N5 Zn1 N4 94.19(10) . . ?
C3 N1 C7 119.8(3) . . ?
C3 N1 Zn1 128.3(2) . . ?
C7 N1 Zn1 111.7(2) . . ?
C2 N2 C10 120.2(3) . . ?
C8 N3 C22 117.5(3) . . ?
C8 N3 Zn1 110.2(2) . . ?
C22 N3 Zn1 128.1(2) . . ?
C34 N4 C38 115.6(3) . . ?
C34 N4 Zn1 126.2(2) . . ?
C38 N4 Zn1 118.1(2) . . ?
C41 N5 C45 115.1(3) . . ?
C41 N5 Zn1 119.7(2) . . ?
C45 N5 Zn1 124.2(2) . . ?
C36 N6 C40 120.4(4) . . ?
C36 N6 C39 120.9(4) . . ?
C40 N6 C39 118.6(3) . . ?
C43 N7 C46 121.6(3) . . ?
C43 N7 C47 122.5(3) . . ?
C46 N7 C47 115.6(3) . . ?
N2 C2 C3 117.2(3) . . ?
N2 C2 C1 123.4(3) . . ?
C3 C2 C1 119.4(3) . . ?
N1 C3 C4 122.6(3) . . ?
N1 C3 C2 115.8(3) . . ?
C4 C3 C2 121.6(3) . . ?
C3 C4 C5 118.4(3) . . ?
C6 C5 C4 119.8(3) . . ?
C5 C6 C7 121.1(3) . . ?
C8 C7 N1 115.6(3) . . ?
C8 C7 C6 126.8(3) . . ?
N1 C7 C6 117.6(3) . . ?
C7 C8 N3 117.7(3) . . ?
C7 C8 C9 122.6(3) . . ?
N3 C8 C9 119.7(3) . . ?
C11 C10 C15 121.3(3) . . ?
C11 C10 N2 118.5(3) . . ?
C15 C10 N2 120.1(3) . . ?
C10 C11 C12 118.3(4) . . ?
C10 C11 C16 121.0(3) . . ?
C12 C11 C16 120.7(3) . . ?
C13 C12 C11 121.0(4) . . ?
C12 C13 C14 120.3(4) . . ?
C13 C14 C15 120.8(4) . . ?
C10 C15 C14 118.3(4) . . ?
C10 C15 C19 122.6(3) . . ?
C14 C15 C19 119.1(4) . . ?
C11 C16 C17 110.5(4) . . ?
C11 C16 C18 112.9(3) . . ?
C17 C16 C18 111.5(4) . . ?
C21 C19 C15 111.8(3) . . ?
C21 C19 C20 110.2(4) . . ?
C15 C19 C20 111.0(4) . . ?
C27 C22 N3 120.2(3) . . ?
C27 C22 C23 119.1(3) . . ?
N3 C22 C23 120.6(3) . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 C28 119.8(3) . . ?
C22 C23 C28 120.9(3) . . ?
C25 C24 C23 121.9(3) . . ?
C24 C25 C26 119.6(3) . . ?
C25 C26 C27 120.8(3) . . ?
C26 C27 C22 119.5(3) . . ?
C26 C27 C31 119.9(3) . . ?
C22 C27 C31 120.6(3) . . ?
C29 C28 C30 110.6(3) . . ?
C29 C28 C23 110.3(3) . . ?
C30 C28 C23 113.1(3) . . ?
C27 C31 C32 111.1(3) . . ?
C27 C31 C33 112.1(4) . . ?
C32 C31 C33 111.1(3) . . ?
N4 C34 C35 124.3(3) . . ?
C34 C35 C36 120.3(3) . . ?
N6 C36 C35 123.2(4) . . ?
N6 C36 C37 121.3(4) . . ?
C35 C36 C37 115.5(3) . . ?
C38 C37 C36 119.9(3) . . ?
N4 C38 C37 124.4(3) . . ?
N5 C41 C42 125.2(3) . . ?
C41 C42 C43 119.4(3) . . ?
N7 C43 C44 122.8(3) . . ?
N7 C43 C42 121.8(3) . . ?
C44 C43 C42 115.4(3) . . ?
C45 C44 C43 120.6(3) . . ?
N5 C45 C44 124.2(3) . . ?
N8 Zn2 N9 82.37(11) . . ?
N8 Zn2 N11 154.41(11) . . ?
N9 Zn2 N11 109.04(11) . . ?
N8 Zn2 N12 103.33(10) . . ?
N9 Zn2 N12 112.80(11) . . ?
N11 Zn2 N12 93.38(10) . . ?
C56 N8 C52 119.7(3) . . ?
C56 N8 Zn2 127.7(2) . . ?
C52 N8 Zn2 112.5(2) . . ?
C51 N9 C59 119.2(3) . . ?
C51 N9 Zn2 110.7(2) . . ?
C59 N9 Zn2 127.5(2) . . ?
C57 N10 C71 120.8(3) . . ?
C83 N11 C87 115.0(3) . . ?
C83 N11 Zn2 118.7(2) . . ?
C87 N11 Zn2 125.7(2) . . ?
C90 N12 C94 115.2(3) . . ?
C90 N12 Zn2 124.8(2) . . ?
C94 N12 Zn2 119.9(2) . . ?
C85 N13 C89 121.2(4) . . ?
C85 N13 C88 120.6(3) . . ?
C89 N13 C88 118.0(3) . . ?
C92 N14 C96 121.0(4) . . ?
C92 N14 C95 120.2(4) . . ?
C96 N14 C95 118.7(3) . . ?
N9 C51 C52 117.0(3) . . ?
N9 C51 C50 120.0(3) . . ?
C52 C51 C50 122.9(3) . . ?
C51 C52 N8 115.6(3) . . ?
C51 C52 C53 126.6(3) . . ?
N8 C52 C53 117.8(3) . . ?
C54 C53 C52 120.5(4) . . ?
C53 C54 C55 120.7(3) . . ?
C56 C55 C54 118.7(3) . . ?
N8 C56 C55 121.6(4) . . ?
N8 C56 C57 116.1(3) . . ?
C55 C56 C57 122.3(3) . . ?
N10 C57 C56 116.6(3) . . ?
N10 C57 C58 123.8(4) . . ?
C56 C57 C58 119.5(3) . . ?
N9 C59 C60 119.7(3) . . ?
N9 C59 C64 121.0(3) . . ?
C60 C59 C64 119.1(3) . . ?
C61 C60 C59 119.3(3) . . ?
C61 C60 C65 120.6(3) . . ?
C59 C60 C65 120.0(3) . . ?
C62 C61 C60 122.2(3) . . ?
C61 C62 C63 118.8(3) . . ?
C64 C63 C62 121.8(3) . . ?
C63 C64 C59 118.8(3) . . ?
C63 C64 C68 120.0(3) . . ?
C59 C64 C68 121.1(3) . . ?
C67 C65 C60 113.0(3) . . ?
C67 C65 C66 110.3(3) . . ?
C60 C65 C66 111.3(3) . . ?
C64 C68 C70 111.1(3) . . ?
C64 C68 C69 113.9(3) . . ?
C70 C68 C69 110.3(3) . . ?
C72 C71 C76 121.2(4) . . ?
C72 C71 N10 121.1(3) . . ?
C76 C71 N10 117.2(3) . . ?
C73 C72 C71 117.3(4) . . ?
C73 C72 C77 120.4(4) . . ?
C71 C72 C77 122.3(4) . . ?
C74 C73 C72 122.5(4) . . ?
C73 C74 C75 118.6(4) . . ?
C76 C75 C74 121.9(4) . . ?
C75 C76 C71 118.4(3) . . ?
C75 C76 C80 121.2(3) . . ?
C71 C76 C80 120.4(3) . . ?
C72 C77 C79 111.6(4) . . ?
C72 C77 C78 110.6(4) . . ?
C79 C77 C78 109.4(4) . . ?
C82 C80 C76 111.9(3) . . ?
C82 C80 C81 110.4(3) . . ?
C76 C80 C81 112.7(3) . . ?
N11 C83 C84 124.7(3) . . ?
C83 C84 C85 120.5(3) . . ?
N13 C85 C86 123.3(3) . . ?
N13 C85 C84 121.7(3) . . ?
C86 C85 C84 115.0(3) . . ?
C87 C86 C85 120.7(3) . . ?
N11 C87 C86 124.1(3) . . ?
N12 C90 C91 125.3(3) . . ?
C90 C91 C92 119.1(3) . . ?
N14 C92 C93 122.0(4) . . ?
N14 C92 C91 122.0(4) . . ?
C93 C92 C91 116.0(3) . . ?
C94 C93 C92 119.5(3) . . ?
N12 C94 C93 124.8(3) . . ?
C110 C109 C114 120.0 . . ?
C110 C109 C115 123.2(9) . . ?
C114 C109 C115 116.7(9) . . ?
C111 C110 C109 120.0 . . ?
C110 C111 C112 120.0 . . ?
C113 C112 C111 120.0 . . ?
C112 C113 C114 120.0 . . ?
C113 C114 C109 120.0 . . ?
C117 C116 C121 120.0 . . ?
C117 C116 C122 131.7(13) . . ?
C121 C116 C122 107.9(13) . . ?
C116 C117 C118 120.0 . . ?
C119 C118 C117 120.0 . . ?
C120 C119 C118 120.0 . . ?
C119 C120 C121 120.0 . . ?
C120 C121 C116 120.0 . . ?
C124 C123 C128 120.0 . . ?
C124 C123 C129 116.2(12) . . ?
C128 C123 C129 123.2(12) . . ?
C125 C124 C123 120.0 . . ?
C124 C125 C126 120.0 . . ?
C127 C126 C125 120.0 . . ?
C126 C127 C128 120.0 . . ?
C127 C128 C123 120.0 . . ?

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 N2 C2 C3 -178.1(3) . . . . ?
C10 N2 C2 C1 0.1(5) . . . . ?
C7 N1 C3 C4 -7.3(5) . . . . ?
Zn1 N1 C3 C4 168.3(3) . . . . ?
C7 N1 C3 C2 172.6(3) . . . . ?
Zn1 N1 C3 C2 -11.8(4) . . . . ?
N2 C2 C3 N1 6.5(4) . . . . ?
C1 C2 C3 N1 -171.8(3) . . . . ?
N2 C2 C3 C4 -173.6(3) . . . . ?
C1 C2 C3 C4 8.1(5) . . . . ?
N1 C3 C4 C5 0.3(5) . . . . ?
C2 C3 C4 C5 -179.6(3) . . . . ?
C3 C4 C5 C6 3.9(5) . . . . ?
C4 C5 C6 C7 -0.9(5) . . . . ?
C3 N1 C7 C8 -169.9(3) . . . . ?
Zn1 N1 C7 C8 13.8(3) . . . . ?
C3 N1 C7 C6 10.0(4) . . . . ?
Zn1 N1 C7 C6 -166.3(2) . . . . ?
C5 C6 C7 C8 173.9(3) . . . . ?
C5 C6 C7 N1 -6.0(4) . . . . ?
N1 C7 C8 N3 -5.1(4) . . . . ?
C6 C7 C8 N3 175.0(3) . . . . ?
N1 C7 C8 C9 177.2(3) . . . . ?
C6 C7 C8 C9 -2.7(5) . . . . ?
C22 N3 C8 C7 152.8(3) . . . . ?
Zn1 N3 C8 C7 -5.9(3) . . . . ?
C22 N3 C8 C9 -29.4(4) . . . . ?
Zn1 N3 C8 C9 171.9(2) . . . . ?
C2 N2 C10 C11 103.3(4) . . . . ?
C2 N2 C10 C15 -81.6(4) . . . . ?
C15 C10 C11 C12 1.2(5) . . . . ?
N2 C10 C11 C12 176.2(3) . . . . ?
C15 C10 C11 C16 -179.5(3) . . . . ?
N2 C10 C11 C16 -4.4(5) . . . . ?
C10 C11 C12 C13 -1.9(6) . . . . ?
C16 C11 C12 C13 178.8(4) . . . . ?
C11 C12 C13 C14 1.4(6) . . . . ?
C12 C13 C14 C15 -0.2(6) . . . . ?
C11 C10 C15 C14 0.0(5) . . . . ?
N2 C10 C15 C14 -175.0(3) . . . . ?
C11 C10 C15 C19 177.9(3) . . . . ?
N2 C10 C15 C19 2.9(5) . . . . ?
C13 C14 C15 C10 -0.6(6) . . . . ?
C13 C14 C15 C19 -178.5(4) . . . . ?
C10 C11 C16 C17 -100.5(4) . . . . ?
C12 C11 C16 C17 78.8(5) . . . . ?
C10 C11 C16 C18 133.8(3) . . . . ?
C12 C11 C16 C18 -46.9(5) . . . . ?
C10 C15 C19 C21 -113.3(4) . . . . ?
C14 C15 C19 C21 64.6(5) . . . . ?
C10 C15 C19 C20 123.2(4) . . . . ?
C14 C15 C19 C20 -59.0(5) . . . . ?
C8 N3 C22 C27 114.0(3) . . . . ?
Zn1 N3 C22 C27 -91.6(3) . . . . ?
C8 N3 C22 C23 -69.6(4) . . . . ?
Zn1 N3 C22 C23 84.8(3) . . . . ?
C27 C22 C23 C24 -0.2(5) . . . . ?
N3 C22 C23 C24 -176.6(3) . . . . ?
C27 C22 C23 C28 175.7(3) . . . . ?
N3 C22 C23 C28 -0.7(5) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C28 C23 C24 C25 -175.5(3) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C24 C25 C26 C27 -0.4(6) . . . . ?
C25 C26 C27 C22 0.6(5) . . . . ?
C25 C26 C27 C31 -179.1(3) . . . . ?
N3 C22 C27 C26 176.1(3) . . . . ?
C23 C22 C27 C26 -0.3(5) . . . . ?
N3 C22 C27 C31 -4.2(5) . . . . ?
C23 C22 C27 C31 179.4(3) . . . . ?
C24 C23 C28 C29 77.7(4) . . . . ?
C22 C23 C28 C29 -98.1(4) . . . . ?
C24 C23 C28 C30 -46.8(4) . . . . ?
C22 C23 C28 C30 137.4(3) . . . . ?
C26 C27 C31 C32 -61.4(5) . . . . ?
C22 C27 C31 C32 118.9(4) . . . . ?
C26 C27 C31 C33 63.5(4) . . . . ?
C22 C27 C31 C33 -116.2(4) . . . . ?
C38 N4 C34 C35 1.4(5) . . . . ?
Zn1 N4 C34 C35 177.8(3) . . . . ?
N4 C34 C35 C36 -0.5(6) . . . . ?
C40 N6 C36 C35 0.0(6) . . . . ?
C39 N6 C36 C35 178.2(4) . . . . ?
C40 N6 C36 C37 179.7(4) . . . . ?
C39 N6 C36 C37 -2.1(6) . . . . ?
C34 C35 C36 N6 179.2(4) . . . . ?
C34 C35 C36 C37 -0.5(5) . . . . ?
N6 C36 C37 C38 -179.2(3) . . . . ?
C35 C36 C37 C38 0.5(5) . . . . ?
C34 N4 C38 C37 -1.4(5) . . . . ?
Zn1 N4 C38 C37 -178.1(3) . . . . ?
C36 C37 C38 N4 0.4(6) . . . . ?
C45 N5 C41 C42 -0.4(4) . . . . ?
Zn1 N5 C41 C42 -169.9(2) . . . . ?
N5 C41 C42 C43 1.7(5) . . . . ?
C46 N7 C43 C44 -178.6(3) . . . . ?
C47 N7 C43 C44 7.9(5) . . . . ?
C46 N7 C43 C42 1.3(5) . . . . ?
C47 N7 C43 C42 -172.1(3) . . . . ?
C41 C42 C43 N7 178.4(3) . . . . ?
C41 C42 C43 C44 -1.7(4) . . . . ?
N7 C43 C44 C45 -179.6(3) . . . . ?
C42 C43 C44 C45 0.5(4) . . . . ?
C41 N5 C45 C44 -1.0(4) . . . . ?
Zn1 N5 C45 C44 168.0(2) . . . . ?
C43 C44 C45 N5 0.9(5) . . . . ?
C59 N9 C51 C52 156.2(3) . . . . ?
Zn2 N9 C51 C52 -6.8(3) . . . . ?
C59 N9 C51 C50 -26.8(4) . . . . ?
Zn2 N9 C51 C50 170.2(2) . . . . ?
N9 C51 C52 N8 -3.3(4) . . . . ?
C50 C51 C52 N8 179.8(3) . . . . ?
N9 C51 C52 C53 175.8(3) . . . . ?
C50 C51 C52 C53 -1.2(5) . . . . ?
C56 N8 C52 C51 -169.9(3) . . . . ?
Zn2 N8 C52 C51 12.1(3) . . . . ?
C56 N8 C52 C53 10.9(4) . . . . ?
Zn2 N8 C52 C53 -167.0(2) . . . . ?
C51 C52 C53 C54 174.4(3) . . . . ?
N8 C52 C53 C54 -6.5(4) . . . . ?
C52 C53 C54 C55 -1.7(5) . . . . ?
C53 C54 C55 C56 5.7(5) . . . . ?
C52 N8 C56 C55 -7.3(4) . . . . ?
Zn2 N8 C56 C55 170.4(2) . . . . ?
C52 N8 C56 C57 171.2(3) . . . . ?
Zn2 N8 C56 C57 -11.2(4) . . . . ?
C54 C55 C56 N8 -1.1(5) . . . . ?
C54 C55 C56 C57 -179.5(3) . . . . ?
C71 N10 C57 C56 -176.7(3) . . . . ?
C71 N10 C57 C58 -0.2(5) . . . . ?
N8 C56 C57 N10 5.8(4) . . . . ?
C55 C56 C57 N10 -175.8(3) . . . . ?
N8 C56 C57 C58 -170.9(3) . . . . ?
C55 C56 C57 C58 7.6(5) . . . . ?
C51 N9 C59 C60 119.7(3) . . . . ?
Zn2 N9 C59 C60 -80.5(4) . . . . ?
C51 N9 C59 C64 -64.3(4) . . . . ?
Zn2 N9 C59 C64 95.5(3) . . . . ?
N9 C59 C60 C61 174.9(3) . . . . ?
C64 C59 C60 C61 -1.1(5) . . . . ?
N9 C59 C60 C65 -5.5(5) . . . . ?
C64 C59 C60 C65 178.4(3) . . . . ?
C59 C60 C61 C62 0.7(5) . . . . ?
C65 C60 C61 C62 -178.8(3) . . . . ?
C60 C61 C62 C63 0.3(6) . . . . ?
C61 C62 C63 C64 -0.9(6) . . . . ?
C62 C63 C64 C59 0.5(5) . . . . ?
C62 C63 C64 C68 -174.2(3) . . . . ?
N9 C59 C64 C63 -175.5(3) . . . . ?
C60 C59 C64 C63 0.5(5) . . . . ?
N9 C59 C64 C68 -0.9(5) . . . . ?
C60 C59 C64 C68 175.2(3) . . . . ?
C61 C60 C65 C67 -47.0(5) . . . . ?
C59 C60 C65 C67 133.5(3) . . . . ?
C61 C60 C65 C66 77.8(4) . . . . ?
C59 C60 C65 C66 -101.7(4) . . . . ?
C63 C64 C68 C70 90.9(4) . . . . ?
C59 C64 C68 C70 -83.6(4) . . . . ?
C63 C64 C68 C69 -34.4(5) . . . . ?
C59 C64 C68 C69 151.1(4) . . . . ?
C57 N10 C71 C72 -81.0(4) . . . . ?
C57 N10 C71 C76 106.8(4) . . . . ?
C76 C71 C72 C73 0.1(6) . . . . ?
N10 C71 C72 C73 -171.8(4) . . . . ?
C76 C71 C72 C77 179.1(4) . . . . ?
N10 C71 C72 C77 7.2(6) . . . . ?
C71 C72 C73 C74 -0.2(7) . . . . ?
C77 C72 C73 C74 -179.2(5) . . . . ?
C72 C73 C74 C75 -0.9(8) . . . . ?
C73 C74 C75 C76 2.0(7) . . . . ?
C74 C75 C76 C71 -2.0(6) . . . . ?
C74 C75 C76 C80 178.6(4) . . . . ?
C72 C71 C76 C75 0.9(5) . . . . ?
N10 C71 C76 C75 173.2(3) . . . . ?
C72 C71 C76 C80 -179.7(3) . . . . ?
N10 C71 C76 C80 -7.4(5) . . . . ?
C73 C72 C77 C79 -60.9(6) . . . . ?
C71 C72 C77 C79 120.2(5) . . . . ?
C73 C72 C77 C78 61.1(6) . . . . ?
C71 C72 C77 C78 -117.8(5) . . . . ?
C75 C76 C80 C82 88.0(5) . . . . ?
C71 C76 C80 C82 -91.4(4) . . . . ?
C75 C76 C80 C81 -37.1(5) . . . . ?
C71 C76 C80 C81 143.5(3) . . . . ?
C87 N11 C83 C84 -0.6(5) . . . . ?
Zn2 N11 C83 C84 -172.7(2) . . . . ?
N11 C83 C84 C85 1.4(5) . . . . ?
C89 N13 C85 C86 9.4(5) . . . . ?
C88 N13 C85 C86 -175.5(3) . . . . ?
C89 N13 C85 C84 -170.7(3) . . . . ?
C88 N13 C85 C84 4.3(5) . . . . ?
C83 C84 C85 N13 179.2(3) . . . . ?
C83 C84 C85 C86 -1.0(5) . . . . ?
N13 C85 C86 C87 179.7(3) . . . . ?
C84 C85 C86 C87 -0.1(4) . . . . ?
C83 N11 C87 C86 -0.6(4) . . . . ?
Zn2 N11 C87 C86 170.8(2) . . . . ?
C85 C86 C87 N11 0.9(5) . . . . ?
C94 N12 C90 C91 -1.8(5) . . . . ?
Zn2 N12 C90 C91 174.7(3) . . . . ?
N12 C90 C91 C92 1.9(6) . . . . ?
C96 N14 C92 C93 2.9(6) . . . . ?
C95 N14 C92 C93 -172.3(4) . . . . ?
C96 N14 C92 C91 -176.1(4) . . . . ?
C95 N14 C92 C91 8.6(6) . . . . ?
C90 C91 C92 N14 179.0(4) . . . . ?
C90 C91 C92 C93 -0.1(6) . . . . ?
N14 C92 C93 C94 179.1(4) . . . . ?
C91 C92 C93 C94 -1.7(6) . . . . ?
C90 N12 C94 C93 -0.3(5) . . . . ?
Zn2 N12 C94 C93 -176.9(3) . . . . ?
C92 C93 C94 N12 2.0(6) . . . . ?
C114 C109 C110 C111 0.0 . . . . ?
C115 C109 C110 C111 178.1(10) . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C111 C112 C113 0.0 . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C109 0.0 . . . . ?
C110 C109 C114 C113 0.0 . . . . ?
C115 C109 C114 C113 -178.2(9) . . . . ?
C121 C116 C117 C118 0.0 . . . . ?
C122 C116 C117 C118 171.5(18) . . . . ?
C116 C117 C118 C119 0.0 . . . . ?
C117 C118 C119 C120 0.0 . . . . ?
C118 C119 C120 C121 0.0 . . . . ?
C119 C120 C121 C116 0.0 . . . . ?
C117 C116 C121 C120 0.0 . . . . ?
C122 C116 C121 C120 -173.3(14) . . . . ?
C128 C123 C124 C125 0.0 . . . . ?
C129 C123 C124 C125 -171.4(12) . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C124 C125 C126 C127 0.0 . . . . ?
C125 C126 C127 C128 0.0 . . . . ?
C126 C127 C128 C123 0.0 . . . . ?
C124 C123 C128 C127 0.0 . . . . ?
C129 C123 C128 C127 170.8(12) . . . . ?

_refine_diff_density_max         0.729
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.073


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
