# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_rmi1028
_database_code_depnum_ccdc_archive 'CCDC 1828932'
_audit_update_record             
;
2018-03-12 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;
_audit_creation_date             2017-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H58 N8 O2 S2 Zn2, C Cl4'
_chemical_formula_sum            'C85 H58 Cl4 N8 O2 S2 Zn2'
_chemical_formula_weight         1560.05
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.288(2)
_cell_length_b                   12.4967(9)
_cell_length_c                   21.3304(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.548(4)
_cell_angle_gamma                90
_cell_volume                     7271.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.34
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.656
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1268
_diffrn_reflns_av_unetI/netI     0.1347
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40471
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         4.076
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4115
_reflns_number_total             8324
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         8324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.0701
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0684P)²+8.0726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1775
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16),
 C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39)
2.b Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

# start Validation Reply Form
_vrf_PLAT910_rmi1028             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         30 Note  
RESPONSE: Closed by beam trap
;
# end Validation Reply Form

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 0.36904(2) 0.70929(5) 0.29015(2) 0.03194(18) Uani 1 1 d . . . . .
S1 S 0.43362(5) 0.68755(15) 0.17164(7) 0.0615(5) Uani 1 1 d . . . . .
O1 O 0.43275(12) 0.6694(3) 0.24162(15) 0.0406(9) Uani 1 1 d . . . . .
N1 N 0.39382(13) 0.6768(3) 0.38033(18) 0.0309(9) Uani 1 1 d . . . . .
N2 N 0.38284(14) 0.8702(3) 0.30564(17) 0.0323(10) Uani 1 1 d . . . . .
N3 N 0.32612(14) 0.7542(3) 0.21330(17) 0.0327(10) Uani 1 1 d . . . . .
N4 N 0.33786(14) 0.5601(3) 0.28649(18) 0.0334(10) Uani 1 1 d . . . . .
C1 C 0.42709(17) 0.8544(4) 0.4074(2) 0.0353(12) Uani 1 1 d . . . . .
C2 C 0.45743(18) 0.9135(4) 0.4509(2) 0.0384(13) Uani 1 1 d . . . . .
C3 C 0.48420(18) 0.9680(4) 0.4823(2) 0.0396(13) Uani 1 1 d . . . . .
C4 C 0.40978(17) 0.9136(4) 0.3546(2) 0.0358(12) Uani 1 1 d . . . . .
C5 C 0.4154(2) 1.0258(4) 0.3464(2) 0.0465(14) Uani 1 1 d . . . . .
H5 H 0.4327 1.0735 0.3737 0.056 Uiso 1 1 calc R . . . .
C6 C 0.3916(2) 1.0514(4) 0.2928(2) 0.0476(14) Uani 1 1 d . . . . .
H6 H 0.3887 1.1211 0.2754 0.057 Uiso 1 1 calc R . . . .
C7 C 0.37103(18) 0.9543(4) 0.2661(2) 0.0361(12) Uani 1 1 d . . . . .
C8 C 0.34298(18) 0.9477(4) 0.2105(2) 0.0373(13) Uani 1 1 d . . . . .
C9 C 0.3328(2) 1.0490(5) 0.1741(2) 0.0472(15) Uani 1 1 d . . . . .
C10 C 0.2847(3) 1.0878(5) 0.1701(3) 0.0544(16) Uani 1 1 d . . . . .
H10 H 0.2595 1.0510 0.1910 0.065 Uiso 1 1 calc R . . . .
C11 C 0.2734(3) 1.1787(5) 0.1362(3) 0.0666(19) Uani 1 1 d . . . . .
H11 H 0.2406 1.2038 0.1323 0.080 Uiso 1 1 calc R . . . .
C12 C 0.3110(3) 1.2322(6) 0.1081(3) 0.075(2) Uani 1 1 d . . . . .
H12 H 0.3036 1.2970 0.0866 0.090 Uiso 1 1 calc R . . . .
C13 C 0.3568(3) 1.1984(6) 0.1095(3) 0.077(2) Uani 1 1 d . . . . .
H13 H 0.3816 1.2367 0.0884 0.092 Uiso 1 1 calc R . . . .
C14 C 0.3684(3) 1.1011(6) 0.1441(3) 0.074(2) Uani 1 1 d . . . . .
H14 H 0.4010 1.0744 0.1456 0.089 Uiso 1 1 calc R . . . .
C15 C 0.32225(17) 0.8532(4) 0.1866(2) 0.0347(12) Uani 1 1 d . . . . .
C16 C 0.29435(18) 0.8467(4) 0.1279(2) 0.0388(13) Uani 1 1 d . . . . .
H16 H 0.2863 0.9040 0.1003 0.047 Uiso 1 1 calc R . . . .
C17 C 0.28226(18) 0.7438(4) 0.1206(2) 0.0407(13) Uani 1 1 d . . . . .
H17 H 0.2634 0.7148 0.0866 0.049 Uiso 1 1 calc R . . . .
C18 C 0.30253(17) 0.6844(4) 0.1727(2) 0.0332(12) Uani 1 1 d . . . . .
C19 C 0.29867(17) 0.5744(4) 0.1807(2) 0.0323(12) Uani 1 1 d . . . . .
C20 C 0.27509(18) 0.5140(4) 0.1268(2) 0.0372(13) Uani 1 1 d . . . . .
C21 C 0.29731(19) 0.5143(4) 0.0689(2) 0.0404(13) Uani 1 1 d . . . . .
H21 H 0.3284 0.5474 0.0646 0.049 Uiso 1 1 calc R . . . .
C22 C 0.2742(2) 0.4662(4) 0.0174(2) 0.0498(15) Uani 1 1 d . . . . .
H22 H 0.2898 0.4653 -0.0219 0.060 Uiso 1 1 calc R . . . .
C23 C 0.2292(2) 0.4203(5) 0.0231(2) 0.0590(17) Uani 1 1 d . . . . .
H23 H 0.2129 0.3907 -0.0128 0.071 Uiso 1 1 calc R . . . .
C24 C 0.2071(2) 0.4164(5) 0.0807(3) 0.0604(18) Uani 1 1 d . . . . .
H24 H 0.1767 0.3806 0.0849 0.073 Uiso 1 1 calc R . . . .
C25 C 0.2300(2) 0.4657(5) 0.1326(2) 0.0500(15) Uani 1 1 d . . . . .
H25 H 0.2145 0.4659 0.1719 0.060 Uiso 1 1 calc R . . . .
C26 C 0.31481(17) 0.5157(4) 0.2339(2) 0.0354(12) Uani 1 1 d . . . . .
C27 C 0.31007(18) 0.4032(4) 0.2425(2) 0.0403(13) Uani 1 1 d . . . . .
H27 H 0.2956 0.3544 0.2133 0.048 Uiso 1 1 calc R . . . .
C28 C 0.32965(18) 0.3781(4) 0.2990(2) 0.0372(12) Uani 1 1 d . . . . .
H28 H 0.3315 0.3088 0.3173 0.045 Uiso 1 1 calc R . . . .
C29 C 0.34737(17) 0.4767(4) 0.3265(2) 0.0322(12) Uani 1 1 d . . . . .
C30 C 0.37280(16) 0.4855(4) 0.3854(2) 0.0294(11) Uani 1 1 d . . . . .
C31 C 0.37927(18) 0.3855(4) 0.4227(2) 0.0364(12) Uani 1 1 d . . . . .
C32 C 0.33885(19) 0.3239(4) 0.4405(2) 0.0404(13) Uani 1 1 d . . . . .
H32 H 0.3067 0.3479 0.4296 0.048 Uiso 1 1 calc R . . . .
C33 C 0.3447(2) 0.2298(5) 0.4732(2) 0.0469(14) Uani 1 1 d . . . . .
H33 H 0.3167 0.1894 0.4845 0.056 Uiso 1 1 calc R . . . .
C34 C 0.3909(2) 0.1941(5) 0.4897(2) 0.0521(16) Uani 1 1 d . . . . .
H34 H 0.3950 0.1294 0.5126 0.063 Uiso 1 1 calc R . . . .
C35 C 0.4310(2) 0.2517(5) 0.4730(3) 0.0536(16) Uani 1 1 d . . . . .
H35 H 0.4629 0.2267 0.4843 0.064 Uiso 1 1 calc R . . . .
C36 C 0.4257(2) 0.3462(5) 0.4397(3) 0.0488(15) Uani 1 1 d . . . . .
H36 H 0.4540 0.3849 0.4282 0.059 Uiso 1 1 calc R . . . .
C37 C 0.39297(17) 0.5799(4) 0.4102(2) 0.0325(12) Uani 1 1 d . . . . .
C38 C 0.41621(17) 0.5898(4) 0.4716(2) 0.0361(12) Uani 1 1 d . . . . .
H38 H 0.4199 0.5348 0.5022 0.043 Uiso 1 1 calc R . . . .
C39 C 0.43158(18) 0.6912(4) 0.4773(2) 0.0396(13) Uani 1 1 d . . . . .
H39 H 0.4486 0.7214 0.5125 0.047 Uiso 1 1 calc R . . . .
C40 C 0.41746(17) 0.7463(4) 0.4201(2) 0.0341(12) Uani 1 1 d . . . . .
C41 C 0.4635(3) 0.8108(6) 0.1634(3) 0.082(2) Uani 1 1 d . . . . .
H41A H 0.4438 0.8676 0.1820 0.124 Uiso 1 1 calc GR . . . .
H41B H 0.4677 0.8260 0.1188 0.124 Uiso 1 1 calc GR . . . .
H41C H 0.4957 0.8079 0.1849 0.124 Uiso 1 1 calc GR . . . .
C42 C 0.4806(2) 0.6028(6) 0.1451(3) 0.078(2) Uani 1 1 d . . . . .
H42A H 0.5100 0.6120 0.1718 0.117 Uiso 1 1 calc GR . . . .
H42B H 0.4880 0.6211 0.1017 0.117 Uiso 1 1 calc GR . . . .
H42C H 0.4696 0.5281 0.1470 0.117 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.48867(11) 0.2222(3) 0.18400(18) 0.1636(13) Uani 1 1 d . . . . .
Cl2 Cl 0.44866(10) 0.3759(2) 0.26334(15) 0.1515(13) Uani 1 1 d . . . . .
C43 C 0.5000 0.3025(7) 0.2500 0.093(4) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.107(3) . ?
Zn1 N1 2.062(4) . ?
Zn1 N2 2.071(4) . ?
Zn1 N3 2.066(4) . ?
Zn1 N4 2.050(4) . ?
S1 O1 1.511(3) . ?
S1 C41 1.754(7) . ?
S1 C42 1.767(6) . ?
N1 C37 1.369(6) . ?
N1 C40 1.364(6) . ?
N2 C4 1.373(5) . ?
N2 C7 1.380(6) . ?
N3 C15 1.365(6) . ?
N3 C18 1.377(6) . ?
N4 C26 1.387(5) . ?
N4 C29 1.367(6) . ?
C1 C2 1.432(6) . ?
C1 C4 1.417(7) . ?
C1 C40 1.404(7) . ?
C2 C3 1.191(6) . ?
C3 C3 1.385(9) 5_676 ?
C4 C5 1.422(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.338(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.447(7) . ?
C7 C8 1.397(6) . ?
C8 C9 1.506(7) . ?
C8 C15 1.400(7) . ?
C9 C10 1.399(8) . ?
C9 C14 1.346(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.318(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.453(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.449(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.335(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.434(7) . ?
C18 C19 1.389(7) . ?
C19 C20 1.505(6) . ?
C19 C26 1.411(7) . ?
C20 C21 1.390(7) . ?
C20 C25 1.379(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.364(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.399(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.424(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.342(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.443(6) . ?
C29 C30 1.423(6) . ?
C30 C31 1.489(7) . ?
C30 C37 1.401(6) . ?
C31 C32 1.406(7) . ?
C31 C36 1.396(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.365(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.446(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.340(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.445(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Cl1 C43 1.749(6) . ?
Cl2 C43 1.705(5) . ?
C43 Cl1 1.749(6) 2_655 ?
C43 Cl2 1.705(5) 2_655 ?

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 O1 99.06(14) . . ?
N1 Zn1 N2 89.34(15) . . ?
N1 Zn1 N3 163.34(15) . . ?
N2 Zn1 O1 99.16(14) . . ?
N3 Zn1 O1 97.59(14) . . ?
N3 Zn1 N2 87.68(15) . . ?
N4 Zn1 O1 96.50(15) . . ?
N4 Zn1 N1 88.96(15) . . ?
N4 Zn1 N2 164.32(15) . . ?
N4 Zn1 N3 89.50(15) . . ?
O1 S1 C41 104.5(3) . . ?
O1 S1 C42 104.9(3) . . ?
C41 S1 C42 98.7(3) . . ?
S1 O1 Zn1 119.0(2) . . ?
C37 N1 Zn1 126.8(3) . . ?
C40 N1 Zn1 126.3(3) . . ?
C40 N1 C37 106.7(4) . . ?
C4 N2 Zn1 126.6(3) . . ?
C4 N2 C7 106.0(4) . . ?
C7 N2 Zn1 127.1(3) . . ?
C15 N3 Zn1 127.8(3) . . ?
C15 N3 C18 106.4(4) . . ?
C18 N3 Zn1 124.9(3) . . ?
C26 N4 Zn1 125.0(3) . . ?
C29 N4 Zn1 126.7(3) . . ?
C29 N4 C26 105.9(4) . . ?
C4 C1 C2 114.8(5) . . ?
C40 C1 C2 118.7(5) . . ?
C40 C1 C4 126.5(4) . . ?
C3 C2 C1 173.8(6) . . ?
C2 C3 C3 178.8(8) . 5_676 ?
N2 C4 C1 124.0(5) . . ?
N2 C4 C5 110.7(4) . . ?
C1 C4 C5 125.3(4) . . ?
C4 C5 H5 126.6 . . ?
C6 C5 C4 106.8(4) . . ?
C6 C5 H5 126.6 . . ?
C5 C6 H6 126.0 . . ?
C5 C6 C7 108.1(5) . . ?
C7 C6 H6 126.0 . . ?
N2 C7 C6 108.4(4) . . ?
N2 C7 C8 126.0(4) . . ?
C8 C7 C6 125.6(5) . . ?
C7 C8 C9 118.5(4) . . ?
C7 C8 C15 124.5(5) . . ?
C15 C8 C9 117.0(4) . . ?
C10 C9 C8 118.9(5) . . ?
C14 C9 C8 121.7(6) . . ?
C14 C9 C10 119.3(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(6) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 118.0(7) . . ?
C12 C11 H11 121.0 . . ?
C11 C12 H12 118.2 . . ?
C13 C12 C11 123.6(8) . . ?
C13 C12 H12 118.2 . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C14 118.2(7) . . ?
C14 C13 H13 120.9 . . ?
C9 C14 C13 119.8(7) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
N3 C15 C8 125.9(4) . . ?
N3 C15 C16 110.0(4) . . ?
C8 C15 C16 124.0(5) . . ?
C15 C16 H16 127.0 . . ?
C17 C16 C15 106.1(5) . . ?
C17 C16 H16 127.0 . . ?
C16 C17 H17 125.7 . . ?
C16 C17 C18 108.6(4) . . ?
C18 C17 H17 125.7 . . ?
N3 C18 C17 108.9(4) . . ?
N3 C18 C19 125.8(4) . . ?
C19 C18 C17 125.4(4) . . ?
C18 C19 C20 115.7(4) . . ?
C18 C19 C26 126.2(4) . . ?
C26 C19 C20 118.1(5) . . ?
C21 C20 C19 119.3(4) . . ?
C25 C20 C19 121.0(4) . . ?
C25 C20 C21 119.5(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(5) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(5) . . ?
C25 C24 H24 120.3 . . ?
C20 C25 C24 120.1(5) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
N4 C26 C19 124.5(5) . . ?
N4 C26 C27 109.4(4) . . ?
C19 C26 C27 126.1(4) . . ?
C26 C27 H27 125.9 . . ?
C28 C27 C26 108.1(4) . . ?
C28 C27 H27 125.9 . . ?
C27 C28 H28 126.7 . . ?
C27 C28 C29 106.6(5) . . ?
C29 C28 H28 126.7 . . ?
N4 C29 C28 110.0(4) . . ?
N4 C29 C30 124.9(4) . . ?
C30 C29 C28 125.1(5) . . ?
C29 C30 C31 117.1(4) . . ?
C37 C30 C29 125.2(4) . . ?
C37 C30 C31 117.7(4) . . ?
C32 C31 C30 121.4(4) . . ?
C36 C31 C30 121.8(5) . . ?
C36 C31 C32 116.7(5) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.7(5) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(5) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.9(6) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.7(6) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.0(5) . . ?
C35 C36 H36 119.5 . . ?
N1 C37 C30 125.5(4) . . ?
N1 C37 C38 109.5(4) . . ?
C30 C37 C38 124.9(5) . . ?
C37 C38 H38 126.6 . . ?
C39 C38 C37 106.9(4) . . ?
C39 C38 H38 126.6 . . ?
C38 C39 H39 126.3 . . ?
C38 C39 C40 107.4(4) . . ?
C40 C39 H39 126.3 . . ?
N1 C40 C1 125.5(5) . . ?
N1 C40 C39 109.4(5) . . ?
C1 C40 C39 125.1(4) . . ?
S1 C41 H41A 109.5 . . ?
S1 C41 H41B 109.5 . . ?
S1 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S1 C42 H42A 109.5 . . ?
S1 C42 H42B 109.5 . . ?
S1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl1 C43 Cl1 110.0(6) . 2_655 ?
Cl2 C43 Cl1 107.61(14) 2_655 . ?
Cl2 C43 Cl1 108.34(17) . . ?
Cl2 C43 Cl1 108.34(17) 2_655 2_655 ?
Cl2 C43 Cl1 107.60(14) . 2_655 ?
Cl2 C43 Cl2 114.9(6) 2_655 . ?

_olex2_submission_original_sample_id RMI1028_LT
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_e3708a_a
_database_code_depnum_ccdc_archive 'CCDC 1828933'
_audit_update_record             
;
2018-03-12 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C94 H66 N12 Zn2), 1.7(C H Cl3)'
_chemical_formula_sum            'C95.70 H67.70 Cl5.10 N12 Zn2'
_chemical_formula_weight         1697.30

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'
Cl Cl 0.1484 0.1585 '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                   12.5752(10)
_cell_length_b                   16.1287(8)
_cell_length_c                   23.4657(19)
_cell_angle_alpha                106.0120(10)
_cell_angle_beta                 92.051(2)
_cell_angle_gamma                111.422(2)
_cell_volume                     4208.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    31000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             1745.2
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.787
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            31007
_diffrn_reflns_av_unetI/netI     0.1397
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.913
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             18140
_reflns_number_gt                9095
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1551P)²+0.0200P] 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         18140
_refine_ls_number_parameters     1067
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.0854
_refine_ls_wR_factor_ref         0.2875
_refine_ls_wR_factor_gt          0.2322
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.41014(7) 0.53920(5) 0.68765(3) 0.0254(2) Uani 1 1 d . . . . .
N1 N 0.3068(5) 0.5064(4) 0.6071(2) 0.0288(12) Uani 1 1 d . . . . .
C1 C 0.3411(6) 0.5332(5) 0.5579(3) 0.0336(16) Uani 1 1 d . . . . .
C2 C 0.2424(7) 0.5020(5) 0.5137(3) 0.0412(18) Uani 1 1 d . . . . .
H2 H 0.2432 0.5106 0.4753 0.049 Uiso 1 1 calc R U . . .
C3 C 0.1480(7) 0.4583(5) 0.5357(3) 0.0375(17) Uani 1 1 d . . . . .
H3 H 0.0702 0.4311 0.5163 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1886(6) 0.4608(4) 0.5945(3) 0.0280(14) Uani 1 1 d . . . . .
C5 C 0.1166(6) 0.4231(4) 0.6338(3) 0.0290(14) Uani 1 1 d . . . . .
C6 C 0.1559(6) 0.4247(4) 0.6916(3) 0.0285(14) Uani 1 1 d . . . . .
C7 C 0.0794(6) 0.3926(4) 0.7324(3) 0.0317(15) Uani 1 1 d . . . . .
H7 H -0.0027 0.3669 0.7255 0.038 Uiso 1 1 calc R U . . .
C8 C 0.1488(6) 0.4066(4) 0.7824(3) 0.0328(16) Uani 1 1 d . . . . .
H8 H 0.1241 0.3934 0.8179 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2664(6) 0.4449(4) 0.7723(3) 0.0268(14) Uani 1 1 d . . . . .
N2 N 0.2683(5) 0.4555(3) 0.7161(2) 0.0250(11) Uani 1 1 d . . . . .
C10 C 0.3659(5) 0.4685(4) 0.8136(3) 0.0230(13) Uani 1 1 d . . . . .
C11 C 0.4805(6) 0.5038(4) 0.8032(3) 0.0245(13) Uani 1 1 d . . . . .
C12 C 0.5796(6) 0.5175(5) 0.8425(3) 0.0321(15) Uani 1 1 d . . . . .
H12 H 0.5788 0.5022 0.8788 0.039 Uiso 1 1 calc R U . . .
C13 C 0.6740(6) 0.5559(4) 0.8185(3) 0.0307(15) Uani 1 1 d . . . . .
H13 H 0.7522 0.5736 0.8348 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6335(6) 0.5649(4) 0.7637(3) 0.0301(15) Uani 1 1 d . . . . .
N3 N 0.5153(5) 0.5308(3) 0.7543(2) 0.0262(12) Uani 1 1 d . . . . .
C15 C 0.7050(6) 0.6072(4) 0.7260(3) 0.0298(15) Uani 1 1 d . . . . .
C16 C 0.6662(6) 0.6157(4) 0.6714(3) 0.0310(15) Uani 1 1 d . . . . .
C17 C 0.7414(7) 0.6560(5) 0.6317(3) 0.0377(17) Uani 1 1 d . . . . .
H17 H 0.8235 0.6817 0.6379 0.045 Uiso 1 1 calc R U . . .
C18 C 0.6711(7) 0.6494(5) 0.5844(3) 0.0388(18) Uani 1 1 d . . . . .
H18 H 0.6951 0.6703 0.5511 0.047 Uiso 1 1 calc R U . . .
C19 C 0.5545(6) 0.6058(4) 0.5931(3) 0.0336(16) Uani 1 1 d . . . . .
N4 N 0.5533(5) 0.5856(3) 0.6464(2) 0.0280(12) Uani 1 1 d . . . . .
C20 C 0.4559(6) 0.5822(4) 0.5522(3) 0.0321(16) Uani 1 1 d . . . . .
C21 C -0.0105(6) 0.3777(5) 0.6136(3) 0.0366(17) Uani 1 1 d . . . . .
C22 C -0.0759(8) 0.4301(7) 0.6130(4) 0.055(2) Uani 1 1 d . . . . .
H22 H -0.0387 0.4964 0.6239 0.066 Uiso 1 1 calc R U . . .
C23 C -0.1950(8) 0.3875(8) 0.5967(4) 0.063(3) Uani 1 1 d . . . . .
H23 H -0.2375 0.4251 0.5950 0.076 Uiso 1 1 calc R U . . .
C24 C -0.2513(8) 0.2947(10) 0.5834(4) 0.077(3) Uani 1 1 d . . . . .
H24 H -0.3333 0.2672 0.5747 0.093 Uiso 1 1 calc R U . . .
C25 C -0.1885(9) 0.2390(8) 0.5822(5) 0.083(3) Uani 1 1 d . . . . .
H25 H -0.2264 0.1727 0.5704 0.100 Uiso 1 1 calc R U . . .
C26 C -0.0682(7) 0.2825(6) 0.5988(4) 0.059(2) Uani 1 1 d . . . . .
H26 H -0.0254 0.2450 0.5998 0.071 Uiso 1 1 calc R U . . .
C27 C 0.3476(5) 0.4556(4) 0.8732(3) 0.0236(13) Uani 1 1 d . . . . .
C28 C 0.3891(6) 0.5325(4) 0.9249(3) 0.0280(14) Uani 1 1 d . . . . .
H28 H 0.4259 0.5934 0.9213 0.034 Uiso 1 1 calc R U . . .
C29 C 0.3783(6) 0.5228(4) 0.9813(3) 0.0313(15) Uani 1 1 d . . . . .
H29 H 0.4063 0.5768 1.0158 0.038 Uiso 1 1 calc R U . . .
C30 C 0.3269(6) 0.4348(5) 0.9879(3) 0.0298(15) Uani 1 1 d . . . . .
H30 H 0.3208 0.4276 1.0266 0.036 Uiso 1 1 calc R U . . .
C31 C 0.2843(6) 0.3569(4) 0.9365(3) 0.0287(14) Uani 1 1 d . . . . .
H31 H 0.2474 0.2960 0.9400 0.034 Uiso 1 1 calc R U . . .
C32 C 0.2957(6) 0.3682(4) 0.8809(3) 0.0289(15) Uani 1 1 d . . . . .
H32 H 0.2671 0.3142 0.8464 0.035 Uiso 1 1 calc R U . . .
C33 C 0.8325(6) 0.6470(5) 0.7458(3) 0.0361(17) Uani 1 1 d . . . . .
C34 C 0.8953(7) 0.7448(5) 0.7649(4) 0.047(2) Uani 1 1 d . . . . .
H34 H 0.8564 0.7857 0.7661 0.056 Uiso 1 1 calc R U . . .
C35 C 1.0141(8) 0.7811(6) 0.7819(4) 0.062(3) Uani 1 1 d . . . . .
H35 H 1.0557 0.8471 0.7943 0.074 Uiso 1 1 calc R U . . .
C36 C 1.0734(7) 0.7240(7) 0.7814(4) 0.060(2) Uani 1 1 d . . . . .
H36 H 1.1551 0.7498 0.7921 0.072 Uiso 1 1 calc R U . . .
C37 C 1.0113(8) 0.6286(7) 0.7650(4) 0.061(2) Uani 1 1 d . . . . .
H37 H 1.0512 0.5890 0.7663 0.073 Uiso 1 1 calc R U . . .
C38 C 0.8929(7) 0.5884(6) 0.7467(4) 0.050(2) Uani 1 1 d . . . . .
H38 H 0.8527 0.5223 0.7350 0.061 Uiso 1 1 calc R U . . .
N5 N 0.4160(5) 0.6733(4) 0.7384(2) 0.0291(12) Uani 1 1 d . . . . .
C39 C 0.4856(6) 0.7518(5) 0.7287(3) 0.0371(17) Uani 1 1 d . . . . .
H39 H 0.5198 0.7453 0.6931 0.045 Uiso 1 1 calc R U . . .
C40 C 0.5116(6) 0.8400(5) 0.7654(3) 0.0358(16) Uani 1 1 d . . . . .
H40 H 0.5618 0.8923 0.7551 0.043 Uiso 1 1 calc R U . . .
C41 C 0.4641(6) 0.8536(4) 0.8183(3) 0.0327(16) Uani 1 1 d . . . . .
C42 C 0.3889(6) 0.7716(4) 0.8291(3) 0.0334(16) Uani 1 1 d . . . . .
H42 H 0.3527 0.7756 0.8641 0.040 Uiso 1 1 calc R U . . .
C43 C 0.3689(6) 0.6864(5) 0.7884(3) 0.0324(16) Uani 1 1 d . . . . .
H43 H 0.3175 0.6322 0.7964 0.039 Uiso 1 1 calc R U . . .
N6 N 0.4889(6) 0.9406(4) 0.8576(3) 0.0407(15) Uani 1 1 d . . . . .
C44 C 0.4428(10) 0.9519(6) 0.9151(4) 0.070(3) Uani 1 1 d . . . . .
H44A H 0.3582 0.9249 0.9072 0.105 Uiso 1 1 calc R U . . .
H44B H 0.4703 1.0186 0.9377 0.105 Uiso 1 1 calc R U . . .
H44C H 0.4695 0.9196 0.9386 0.105 Uiso 1 1 calc R U . . .
C45 C 0.5746(8) 1.0240(5) 0.8474(4) 0.051(2) Uani 1 1 d . . . . .
H45A H 0.6467 1.0148 0.8414 0.076 Uiso 1 1 calc R U . . .
H45B H 0.5893 1.0790 0.8823 0.076 Uiso 1 1 calc R U . . .
H45C H 0.5447 1.0337 0.8117 0.076 Uiso 1 1 calc R U . . .
C46 C 0.4764(6) 0.6083(4) 0.4990(3) 0.0327(16) Uani 1 1 d . . . . .
C47 C 0.4968(6) 0.6313(5) 0.4547(3) 0.0325(16) Uani 1 1 d . . . . .
C48 C 0.5217(6) 0.6586(5) 0.4041(3) 0.0296(15) Uani 1 1 d . . . . .
C49 C 0.5453(6) 0.6841(5) 0.3616(3) 0.0306(15) Uani 1 1 d . . . . .
Zn2 Zn 0.61962(6) 0.81489(5) 0.19447(3) 0.0228(2) Uani 1 1 d . . . . .
C50 C 0.4718(6) 0.7012(4) 0.2705(3) 0.0259(14) Uani 1 1 d . . . . .
C51 C 0.3527(6) 0.6588(4) 0.2788(3) 0.0314(15) Uani 1 1 d . . . . .
H51 H 0.3264 0.6362 0.3111 0.038 Uiso 1 1 calc R U . . .
C52 C 0.2864(6) 0.6575(5) 0.2321(3) 0.0319(15) Uani 1 1 d . . . . .
H52 H 0.2044 0.6337 0.2253 0.038 Uiso 1 1 calc R U . . .
C53 C 0.3627(6) 0.6992(4) 0.1939(3) 0.0271(14) Uani 1 1 d . . . . .
N7 N 0.4756(5) 0.7270(3) 0.2195(2) 0.0263(12) Uani 1 1 d . . . . .
C54 C 0.3278(5) 0.7057(4) 0.1389(3) 0.0248(13) Uani 1 1 d . . . . .
C55 C 0.4018(5) 0.7429(4) 0.1005(3) 0.0242(13) Uani 1 1 d . . . . .
C56 C 0.3646(6) 0.7417(4) 0.0413(3) 0.0281(14) Uani 1 1 d . . . . .
H56 H 0.2871 0.7178 0.0220 0.034 Uiso 1 1 calc R U . . .
C57 C 0.4598(6) 0.7804(4) 0.0187(3) 0.0296(15) Uani 1 1 d . . . . .
H57 H 0.4625 0.7894 -0.0197 0.035 Uiso 1 1 calc R U . . .
C58 C 0.5563(5) 0.8057(4) 0.0626(3) 0.0230(13) Uani 1 1 d . . . . .
N8 N 0.5197(4) 0.7833(3) 0.1126(2) 0.0234(11) Uani 1 1 d . . . . .
C59 C 0.6740(6) 0.8496(4) 0.0559(3) 0.0244(13) Uani 1 1 d . . . . .
C60 C 0.7713(6) 0.8763(4) 0.0993(3) 0.0248(13) Uani 1 1 d . . . . .
C61 C 0.8895(5) 0.9156(4) 0.0908(3) 0.0293(14) Uani 1 1 d . . . . .
H61 H 0.9165 0.9312 0.0564 0.035 Uiso 1 1 calc R U . . .
C62 C 0.9549(6) 0.9262(4) 0.1409(3) 0.0310(15) Uani 1 1 d . . . . .
H62 H 1.0369 0.9511 0.1486 0.037 Uiso 1 1 calc R U . . .
C63 C 0.8776(6) 0.8925(4) 0.1811(3) 0.0276(14) Uani 1 1 d . . . . .
N9 N 0.7668(4) 0.8638(3) 0.1554(2) 0.0232(11) Uani 1 1 d . . . . .
C64 C 0.9130(5) 0.8849(4) 0.2364(3) 0.0264(14) Uani 1 1 d . . . . .
C65 C 0.8403(5) 0.8389(4) 0.2716(3) 0.0253(14) Uani 1 1 d . . . . .
C66 C 0.8775(6) 0.8262(5) 0.3263(3) 0.0343(16) Uani 1 1 d . . . . .
H66 H 0.9550 0.8480 0.3451 0.041 Uiso 1 1 calc R U . . .
C67 C 0.7824(6) 0.7778(5) 0.3458(3) 0.0318(15) Uani 1 1 d . . . . .
H67 H 0.7800 0.7587 0.3808 0.038 Uiso 1 1 calc R U . . .
C68 C 0.6846(5) 0.7603(4) 0.3035(3) 0.0249(13) Uani 1 1 d . . . . .
N10 N 0.7213(4) 0.7974(3) 0.2596(2) 0.0229(11) Uani 1 1 d . . . . .
C69 C 0.5692(6) 0.7162(4) 0.3099(3) 0.0252(14) Uani 1 1 d . . . . .
C70 C 0.2005(6) 0.6646(5) 0.1174(3) 0.0297(15) Uani 1 1 d . . . . .
C71 C 0.1414(6) 0.7217(5) 0.1175(3) 0.0364(16) Uani 1 1 d . . . . .
H71 H 0.1818 0.7878 0.1309 0.044 Uiso 1 1 calc R U . . .
C72 C 0.0228(7) 0.6828(6) 0.0982(4) 0.048(2) Uani 1 1 d . . . . .
H72 H -0.0179 0.7225 0.0996 0.058 Uiso 1 1 calc R U . . .
C73 C -0.0355(6) 0.5873(5) 0.0773(3) 0.0410(18) Uani 1 1 d . . . . .
H73 H -0.1159 0.5608 0.0625 0.049 Uiso 1 1 calc R U . . .
C74 C 0.0224(7) 0.5305(5) 0.0778(4) 0.0450(19) Uani 1 1 d . . . . .
H74 H -0.0184 0.4644 0.0644 0.054 Uiso 1 1 calc R U . . .
C75 C 0.1403(6) 0.5686(5) 0.0976(4) 0.0421(18) Uani 1 1 d . . . . .
H75 H 0.1799 0.5285 0.0977 0.051 Uiso 1 1 calc R U . . .
C76 C 0.6968(6) 0.8640(4) -0.0041(3) 0.0278(14) Uani 1 1 d . . . . .
C77 C 0.7475(6) 0.9537(5) -0.0090(3) 0.0340(16) Uani 1 1 d . . . . .
H77 H 0.7677 1.0065 0.0259 0.041 Uiso 1 1 calc R U . . .
C78 C 0.7690(6) 0.9672(5) -0.0636(3) 0.0398(18) Uani 1 1 d . . . . .
H78 H 0.8034 1.0290 -0.0661 0.048 Uiso 1 1 calc R U . . .
C79 C 0.7401(7) 0.8900(5) -0.1155(3) 0.0430(19) Uani 1 1 d . . . . .
H79 H 0.7569 0.8990 -0.1530 0.052 Uiso 1 1 calc R U . . .
C80 C 0.6859(6) 0.7989(5) -0.1112(3) 0.0420(18) Uani 1 1 d . . . . .
H80 H 0.6627 0.7459 -0.1462 0.050 Uiso 1 1 calc R U . . .
C81 C 0.6664(6) 0.7869(4) -0.0553(3) 0.0309(15) Uani 1 1 d . . . . .
H81 H 0.6321 0.7255 -0.0522 0.037 Uiso 1 1 calc R U . . .
C82 C 1.0403(6) 0.9258(5) 0.2584(3) 0.0333(16) Uani 1 1 d . . . . .
C83 C 1.1005(7) 0.8680(6) 0.2589(4) 0.049(2) Uani 1 1 d . . . . .
H83 H 1.0607 0.8018 0.2444 0.059 Uiso 1 1 calc R U . . .
C84 C 1.2185(8) 0.9069(8) 0.2805(5) 0.068(3) Uani 1 1 d . . . . .
H84 H 1.2597 0.8679 0.2803 0.082 Uiso 1 1 calc R U . . .
C85 C 1.2741(8) 1.0028(8) 0.3020(4) 0.070(3) Uani 1 1 d . . . . .
H85 H 1.3538 1.0300 0.3182 0.084 Uiso 1 1 calc R U . . .
C86 C 1.2159(8) 1.0604(7) 0.3005(5) 0.069(3) Uani 1 1 d . . . . .
H86 H 1.2559 1.1266 0.3149 0.083 Uiso 1 1 calc R U . . .
C87 C 1.1005(7) 1.0218(5) 0.2781(4) 0.051(2) Uani 1 1 d . . . . .
H87 H 1.0613 1.0615 0.2761 0.062 Uiso 1 1 calc R U . . .
N11 N 0.6268(5) 0.9463(3) 0.2484(2) 0.0279(12) Uani 1 1 d . . . . .
C88 C 0.5728(6) 0.9558(5) 0.2964(3) 0.0343(16) Uani 1 1 d . . . . .
H88 H 0.5180 0.9004 0.3016 0.041 Uiso 1 1 calc R U . . .
C89 C 0.5906(7) 1.0392(5) 0.3387(3) 0.0397(18) Uani 1 1 d . . . . .
H89 H 0.5490 1.0403 0.3717 0.048 Uiso 1 1 calc R U . . .
C90 C 0.6700(6) 1.1225(5) 0.3332(3) 0.0362(16) Uani 1 1 d . . . . .
C91 C 0.7263(7) 1.1127(5) 0.2815(4) 0.0443(19) Uani 1 1 d . . . . .
H91 H 0.7803 1.1667 0.2744 0.053 Uiso 1 1 calc R U . . .
C92 C 0.7028(6) 1.0262(5) 0.2422(3) 0.0386(17) Uani 1 1 d . . . . .
H92 H 0.7424 1.0220 0.2085 0.046 Uiso 1 1 calc R U . . .
N12 N 0.6951(7) 1.2079(4) 0.3739(3) 0.0539(19) Uani 1 1 d . . . . .
C93 C 0.6342(11) 1.2164(6) 0.4252(4) 0.081(4) Uani 1 1 d . . . . .
H93A H 0.5507 1.1836 0.4115 0.122 Uiso 1 1 calc R U . . .
H93B H 0.6522 1.2828 0.4458 0.122 Uiso 1 1 calc R U . . .
H93C H 0.6584 1.1886 0.4528 0.122 Uiso 1 1 calc R U . . .
C94 C 0.7800(8) 1.2930(5) 0.3665(4) 0.064(3) Uani 1 1 d . . . . .
H94A H 0.8556 1.2887 0.3661 0.096 Uiso 1 1 calc R U . . .
H94B H 0.7850 1.3473 0.3998 0.096 Uiso 1 1 calc R U . . .
H94C H 0.7563 1.3003 0.3285 0.096 Uiso 1 1 calc R U . . .
C95 C 0.9996(8) 0.2453(6) 0.0764(5) 0.062(2) Uani 1 1 d . . . . .
H95 H 1.0177 0.2806 0.1202 0.074 Uiso 1 1 calc R U . . .
Cl1 Cl 1.0969(2) 0.31096(18) 0.04069(13) 0.0783(8) Uani 1 1 d . . . . .
Cl2 Cl 1.0104(2) 0.13724(17) 0.06735(13) 0.0744(7) Uani 1 1 d . . . . .
Cl3 Cl 0.8568(3) 0.2270(2) 0.05089(17) 0.0997(11) Uani 1 1 d . . . . .
C96 C 0.3731(17) 1.0997(13) 0.5301(9) 0.116(11) Uani 0.5 1 d D . P . .
H96 H 0.3956 1.1656 0.5566 0.140 Uiso 0.5 1 calc R U P . .
Cl4 Cl 0.4825(9) 1.0596(12) 0.5274(8) 0.311(14) Uani 0.5 1 d D . P . .
Cl5 Cl 0.3272(8) 1.0822(9) 0.4580(5) 0.204(6) Uani 0.5 1 d D . P . .
Cl6 Cl 0.2649(9) 1.0199(8) 0.5500(4) 0.176(5) Uani 0.5 1 d D . P . .
C98 C -0.012(2) 0.9179(19) 0.5772(12) 0.147(5) Uani 0.2 1 d D . P . .
H98 H -0.0585 0.9437 0.6054 0.176 Uiso 0.2 1 calc R U P . .
Cl8 Cl -0.0005(19) 0.9357(14) 0.5086(10) 0.147(5) Uani 0.2 1 d D . P . .
Cl9 Cl 0.1332(17) 0.9472(13) 0.5974(10) 0.147(5) Uani 0.2 1 d D . P . .
Cl7 Cl -0.0441(18) 0.7993(12) 0.5508(10) 0.147(5) Uani 0.2 1 d D . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.067(5) . ?
Zn1 N4 2.068(5) . ?
Zn1 N1 2.076(6) . ?
Zn1 N3 2.077(5) . ?
Zn1 N5 2.135(5) . ?
N1 C1 1.371(8) . ?
N1 C4 1.374(9) . ?
C1 C20 1.402(10) . ?
C1 C2 1.426(10) . ?
C2 C3 1.343(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.439(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.416(9) . ?
C5 C6 1.417(9) . ?
C5 C21 1.488(10) . ?
C6 N2 1.359(8) . ?
C6 C7 1.444(9) . ?
C7 C8 1.350(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.437(9) . ?
C8 H8 0.9500 . ?
C9 N2 1.376(8) . ?
C9 C10 1.418(9) . ?
C10 C11 1.402(8) . ?
C10 C27 1.484(8) . ?
C11 N3 1.366(7) . ?
C11 C12 1.435(9) . ?
C12 C13 1.346(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.429(9) . ?
C13 H13 0.9500 . ?
C14 N3 1.369(8) . ?
C14 C15 1.413(9) . ?
C15 C16 1.415(9) . ?
C15 C33 1.493(10) . ?
C16 N4 1.369(9) . ?
C16 C17 1.461(9) . ?
C17 C18 1.349(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.426(10) . ?
C18 H18 0.9500 . ?
C19 N4 1.376(8) . ?
C19 C20 1.405(10) . ?
C20 C46 1.427(8) . ?
C21 C26 1.370(11) . ?
C21 C22 1.379(10) . ?
C22 C23 1.387(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.338(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(12) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.386(8) . ?
C27 C28 1.391(8) . ?
C28 C29 1.381(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.409(10) . ?
C33 C38 1.417(10) . ?
C34 C35 1.387(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(12) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(12) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
N5 C43 1.332(8) . ?
N5 C39 1.337(8) . ?
C39 C40 1.355(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(9) . ?
C40 H40 0.9500 . ?
C41 N6 1.366(8) . ?
C41 C42 1.412(9) . ?
C42 C43 1.369(9) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
N6 C45 1.472(9) . ?
N6 C44 1.478(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.201(9) . ?
C47 C48 1.384(9) . ?
C48 C49 1.188(8) . ?
C49 C69 1.445(8) . ?
Zn2 N7 2.073(5) . ?
Zn2 N9 2.083(5) . ?
Zn2 N8 2.085(5) . ?
Zn2 N10 2.100(5) . ?
Zn2 N11 2.115(5) . ?
C50 N7 1.368(7) . ?
C50 C69 1.412(9) . ?
C50 C51 1.447(9) . ?
C51 C52 1.344(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.448(8) . ?
C52 H52 0.9500 . ?
C53 N7 1.379(8) . ?
C53 C54 1.391(9) . ?
C54 C55 1.411(8) . ?
C54 C70 1.497(9) . ?
C55 N8 1.365(8) . ?
C55 C56 1.443(9) . ?
C56 C57 1.337(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.421(9) . ?
C57 H57 0.9500 . ?
C58 N8 1.368(7) . ?
C58 C59 1.424(9) . ?
C59 C60 1.416(9) . ?
C59 C76 1.510(8) . ?
C60 N9 1.386(7) . ?
C60 C61 1.432(9) . ?
C61 C62 1.344(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.445(8) . ?
C62 H62 0.9500 . ?
C63 N9 1.354(8) . ?
C63 C64 1.409(9) . ?
C64 C65 1.402(8) . ?
C64 C82 1.498(9) . ?
C65 N10 1.379(8) . ?
C65 C66 1.441(9) . ?
C66 C67 1.343(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.442(9) . ?
C67 H67 0.9500 . ?
C68 N10 1.345(7) . ?
C68 C69 1.398(9) . ?
C70 C71 1.377(9) . ?
C70 C75 1.381(9) . ?
C71 C72 1.390(10) . ?
C71 H71 0.9500 . ?
C72 C73 1.373(11) . ?
C72 H72 0.9500 . ?
C73 C74 1.364(10) . ?
C73 H73 0.9500 . ?
C74 C75 1.386(10) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C81 1.389(9) . ?
C76 C77 1.392(9) . ?
C77 C78 1.376(9) . ?
C77 H77 0.9500 . ?
C78 C79 1.403(10) . ?
C78 H78 0.9500 . ?
C79 C80 1.411(10) . ?
C79 H79 0.9500 . ?
C80 C81 1.396(9) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C87 1.381(10) . ?
C82 C83 1.401(10) . ?
C83 C84 1.393(12) . ?
C83 H83 0.9500 . ?
C84 C85 1.375(14) . ?
C84 H84 0.9500 . ?
C85 C86 1.382(14) . ?
C85 H85 0.9500 . ?
C86 C87 1.370(12) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
N11 C88 1.339(8) . ?
N11 C92 1.344(8) . ?
C88 C89 1.367(9) . ?
C88 H88 0.9500 . ?
C89 C90 1.393(10) . ?
C89 H89 0.9500 . ?
C90 N12 1.358(9) . ?
C90 C91 1.428(10) . ?
C91 C92 1.361(9) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
N12 C93 1.452(11) . ?
N12 C94 1.458(10) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 Cl1 1.714(9) . ?
C95 Cl2 1.752(9) . ?
C95 Cl3 1.764(9) . ?
C95 H95 1.0000 . ?
C96 Cl5 1.680(17) . ?
C96 Cl6 1.681(15) . ?
C96 Cl4 1.717(16) . ?
C96 H96 1.0000 . ?
Cl4 Cl4 2.20(4) 2_676 ?
Cl6 Cl9 2.19(2) . ?
C98 Cl8 1.71(2) . ?
C98 Cl7 1.72(2) . ?
C98 Cl9 1.73(2) . ?
C98 H98 1.0000 . ?
Cl8 Cl8 2.22(3) 2_576 ?

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
N2 Zn1 N4 163.3(2) . . ?
N2 Zn1 N1 88.8(2) . . ?
N4 Zn1 N1 88.4(2) . . ?
N2 Zn1 N3 88.6(2) . . ?
N4 Zn1 N3 89.0(2) . . ?
N1 Zn1 N3 161.6(2) . . ?
N2 Zn1 N5 99.0(2) . . ?
N4 Zn1 N5 97.6(2) . . ?
N1 Zn1 N5 104.2(2) . . ?
N3 Zn1 N5 94.2(2) . . ?
C1 N1 C4 106.1(6) . . ?
C1 N1 Zn1 127.0(5) . . ?
C4 N1 Zn1 126.6(4) . . ?
N1 C1 C20 124.8(7) . . ?
N1 C1 C2 109.3(6) . . ?
C20 C1 C2 125.9(6) . . ?
C3 C2 C1 108.4(6) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
C2 C3 C4 106.2(7) . . ?
C2 C3 H3 126.9 . . ?
C4 C3 H3 126.9 . . ?
N1 C4 C5 125.3(6) . . ?
N1 C4 C3 110.0(6) . . ?
C5 C4 C3 124.7(7) . . ?
C4 C5 C6 125.1(6) . . ?
C4 C5 C21 118.4(6) . . ?
C6 C5 C21 116.5(6) . . ?
N2 C6 C5 125.5(6) . . ?
N2 C6 C7 111.0(6) . . ?
C5 C6 C7 123.5(6) . . ?
C8 C7 C6 105.8(6) . . ?
C8 C7 H7 127.1 . . ?
C6 C7 H7 127.1 . . ?
C7 C8 C9 107.8(6) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
N2 C9 C10 124.9(6) . . ?
N2 C9 C8 109.5(6) . . ?
C10 C9 C8 125.7(6) . . ?
C6 N2 C9 105.9(5) . . ?
C6 N2 Zn1 126.3(4) . . ?
C9 N2 Zn1 125.1(4) . . ?
C11 C10 C9 125.6(6) . . ?
C11 C10 C27 117.0(6) . . ?
C9 C10 C27 117.5(5) . . ?
N3 C11 C10 125.5(6) . . ?
N3 C11 C12 109.5(6) . . ?
C10 C11 C12 125.0(6) . . ?
C13 C12 C11 107.5(6) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
C12 C13 C14 106.6(6) . . ?
C12 C13 H13 126.7 . . ?
C14 C13 H13 126.7 . . ?
N3 C14 C15 124.6(6) . . ?
N3 C14 C13 110.3(5) . . ?
C15 C14 C13 125.0(6) . . ?
C11 N3 C14 106.1(5) . . ?
C11 N3 Zn1 125.9(4) . . ?
C14 N3 Zn1 127.2(4) . . ?
C14 C15 C16 125.6(6) . . ?
C14 C15 C33 117.2(6) . . ?
C16 C15 C33 117.2(6) . . ?
N4 C16 C15 126.0(6) . . ?
N4 C16 C17 109.1(6) . . ?
C15 C16 C17 124.9(7) . . ?
C18 C17 C16 106.4(7) . . ?
C18 C17 H17 126.8 . . ?
C16 C17 H17 126.8 . . ?
C17 C18 C19 108.1(6) . . ?
C17 C18 H18 125.9 . . ?
C19 C18 H18 125.9 . . ?
N4 C19 C20 125.0(6) . . ?
N4 C19 C18 109.5(7) . . ?
C20 C19 C18 125.4(6) . . ?
C16 N4 C19 106.9(5) . . ?
C16 N4 Zn1 126.0(4) . . ?
C19 N4 Zn1 126.4(5) . . ?
C1 C20 C19 126.2(6) . . ?
C1 C20 C46 117.7(7) . . ?
C19 C20 C46 116.0(6) . . ?
C26 C21 C22 117.3(8) . . ?
C26 C21 C5 121.1(7) . . ?
C22 C21 C5 121.4(7) . . ?
C21 C22 C23 121.1(9) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 121.5(9) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 119.3(9) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 118.8(10) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C21 C26 C25 121.9(9) . . ?
C21 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C32 C27 C28 116.9(6) . . ?
C32 C27 C10 122.8(5) . . ?
C28 C27 C10 120.2(5) . . ?
C29 C28 C27 121.8(6) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C30 120.3(6) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 118.6(6) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C32 C31 C30 120.1(6) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C27 122.2(6) . . ?
C31 C32 H32 118.9 . . ?
C27 C32 H32 118.9 . . ?
C34 C33 C38 118.5(7) . . ?
C34 C33 C15 120.2(6) . . ?
C38 C33 C15 121.4(7) . . ?
C35 C34 C33 119.8(8) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 121.7(8) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C37 C36 C35 118.4(8) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C36 C37 C38 122.3(8) . . ?
C36 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C37 C38 C33 119.2(8) . . ?
C37 C38 H38 120.4 . . ?
C33 C38 H38 120.4 . . ?
C43 N5 C39 114.9(6) . . ?
C43 N5 Zn1 122.4(4) . . ?
C39 N5 Zn1 121.5(4) . . ?
N5 C39 C40 125.5(6) . . ?
N5 C39 H39 117.3 . . ?
C40 C39 H39 117.3 . . ?
C39 C40 C41 119.6(6) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
N6 C41 C40 122.3(6) . . ?
N6 C41 C42 121.7(6) . . ?
C40 C41 C42 116.0(6) . . ?
C43 C42 C41 118.9(6) . . ?
C43 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
N5 C43 C42 125.1(6) . . ?
N5 C43 H43 117.4 . . ?
C42 C43 H43 117.4 . . ?
C41 N6 C45 120.3(6) . . ?
C41 N6 C44 120.7(6) . . ?
C45 N6 C44 118.5(6) . . ?
N6 C44 H44A 109.5 . . ?
N6 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N6 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N6 C45 H45A 109.5 . . ?
N6 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N6 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C20 178.2(8) . . ?
C46 C47 C48 179.3(9) . . ?
C49 C48 C47 178.3(8) . . ?
C48 C49 C69 177.3(7) . . ?
N7 Zn2 N9 162.27(19) . . ?
N7 Zn2 N8 88.5(2) . . ?
N9 Zn2 N8 88.5(2) . . ?
N7 Zn2 N10 87.7(2) . . ?
N9 Zn2 N10 88.6(2) . . ?
N8 Zn2 N10 158.28(19) . . ?
N7 Zn2 N11 99.8(2) . . ?
N9 Zn2 N11 97.82(19) . . ?
N8 Zn2 N11 106.7(2) . . ?
N10 Zn2 N11 95.0(2) . . ?
N7 C50 C69 125.2(6) . . ?
N7 C50 C51 109.5(6) . . ?
C69 C50 C51 125.3(6) . . ?
C52 C51 C50 107.1(6) . . ?
C52 C51 H51 126.4 . . ?
C50 C51 H51 126.4 . . ?
C51 C52 C53 107.6(6) . . ?
C51 C52 H52 126.2 . . ?
C53 C52 H52 126.2 . . ?
N7 C53 C54 125.6(6) . . ?
N7 C53 C52 108.8(6) . . ?
C54 C53 C52 125.5(6) . . ?
C50 N7 C53 106.9(5) . . ?
C50 N7 Zn2 126.7(4) . . ?
C53 N7 Zn2 125.3(4) . . ?
C53 C54 C55 125.7(6) . . ?
C53 C54 C70 116.8(5) . . ?
C55 C54 C70 117.4(6) . . ?
N8 C55 C54 125.6(6) . . ?
N8 C55 C56 109.2(5) . . ?
C54 C55 C56 125.1(6) . . ?
C57 C56 C55 107.1(6) . . ?
C57 C56 H56 126.4 . . ?
C55 C56 H56 126.4 . . ?
C56 C57 C58 107.3(6) . . ?
C56 C57 H57 126.3 . . ?
C58 C57 H57 126.3 . . ?
N8 C58 C57 110.1(5) . . ?
N8 C58 C59 125.0(6) . . ?
C57 C58 C59 124.8(6) . . ?
C55 N8 C58 106.2(5) . . ?
C55 N8 Zn2 125.8(4) . . ?
C58 N8 Zn2 127.8(4) . . ?
C60 C59 C58 125.8(6) . . ?
C60 C59 C76 117.2(6) . . ?
C58 C59 C76 116.9(6) . . ?
N9 C60 C59 125.1(6) . . ?
N9 C60 C61 109.5(6) . . ?
C59 C60 C61 125.3(6) . . ?
C62 C61 C60 106.9(6) . . ?
C62 C61 H61 126.5 . . ?
C60 C61 H61 126.5 . . ?
C61 C62 C63 107.5(6) . . ?
C61 C62 H62 126.3 . . ?
C63 C62 H62 126.3 . . ?
N9 C63 C64 125.7(6) . . ?
N9 C63 C62 109.5(6) . . ?
C64 C63 C62 124.6(6) . . ?
C63 N9 C60 106.5(5) . . ?
C63 N9 Zn2 126.3(4) . . ?
C60 N9 Zn2 127.2(4) . . ?
C65 C64 C63 125.9(6) . . ?
C65 C64 C82 116.8(6) . . ?
C63 C64 C82 117.2(5) . . ?
N10 C65 C64 125.8(6) . . ?
N10 C65 C66 108.4(5) . . ?
C64 C65 C66 125.8(6) . . ?
C67 C66 C65 107.5(6) . . ?
C67 C66 H66 126.2 . . ?
C65 C66 H66 126.2 . . ?
C66 C67 C68 106.8(6) . . ?
C66 C67 H67 126.6 . . ?
C68 C67 H67 126.6 . . ?
N10 C68 C69 125.6(6) . . ?
N10 C68 C67 109.8(5) . . ?
C69 C68 C67 124.4(6) . . ?
C68 N10 C65 107.4(5) . . ?
C68 N10 Zn2 126.9(4) . . ?
C65 N10 Zn2 124.6(4) . . ?
C68 C69 C50 125.7(6) . . ?
C68 C69 C49 118.3(6) . . ?
C50 C69 C49 116.0(6) . . ?
C71 C70 C75 119.0(7) . . ?
C71 C70 C54 120.7(6) . . ?
C75 C70 C54 120.3(6) . . ?
C70 C71 C72 120.2(7) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C73 C72 C71 120.2(7) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C74 C73 C72 119.7(7) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C73 C74 C75 120.4(7) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C70 C75 C74 120.4(7) . . ?
C70 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C81 C76 C77 119.4(6) . . ?
C81 C76 C59 119.8(5) . . ?
C77 C76 C59 120.9(6) . . ?
C78 C77 C76 121.1(7) . . ?
C78 C77 H77 119.4 . . ?
C76 C77 H77 119.4 . . ?
C77 C78 C79 120.2(7) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C78 C79 C80 119.1(6) . . ?
C78 C79 H79 120.4 . . ?
C80 C79 H79 120.4 . . ?
C81 C80 C79 119.6(7) . . ?
C81 C80 H80 120.2 . . ?
C79 C80 H80 120.2 . . ?
C76 C81 C80 120.6(6) . . ?
C76 C81 H81 119.7 . . ?
C80 C81 H81 119.7 . . ?
C87 C82 C83 118.8(7) . . ?
C87 C82 C64 120.1(7) . . ?
C83 C82 C64 121.0(6) . . ?
C84 C83 C82 120.4(8) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C85 C84 C83 118.8(9) . . ?
C85 C84 H84 120.6 . . ?
C83 C84 H84 120.6 . . ?
C84 C85 C86 121.2(9) . . ?
C84 C85 H85 119.4 . . ?
C86 C85 H85 119.4 . . ?
C87 C86 C85 119.8(9) . . ?
C87 C86 H86 120.1 . . ?
C85 C86 H86 120.1 . . ?
C86 C87 C82 120.9(8) . . ?
C86 C87 H87 119.5 . . ?
C82 C87 H87 119.5 . . ?
C88 N11 C92 115.8(6) . . ?
C88 N11 Zn2 122.6(4) . . ?
C92 N11 Zn2 120.6(4) . . ?
N11 C88 C89 124.9(6) . . ?
N11 C88 H88 117.6 . . ?
C89 C88 H88 117.6 . . ?
C88 C89 C90 119.9(6) . . ?
C88 C89 H89 120.0 . . ?
C90 C89 H89 120.0 . . ?
N12 C90 C89 123.8(7) . . ?
N12 C90 C91 120.9(7) . . ?
C89 C90 C91 115.3(6) . . ?
C92 C91 C90 120.1(7) . . ?
C92 C91 H91 119.9 . . ?
C90 C91 H91 119.9 . . ?
N11 C92 C91 123.9(7) . . ?
N11 C92 H92 118.0 . . ?
C91 C92 H92 118.0 . . ?
C90 N12 C93 119.9(7) . . ?
C90 N12 C94 121.6(7) . . ?
C93 N12 C94 118.4(7) . . ?
N12 C93 H93A 109.5 . . ?
N12 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
N12 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N12 C94 H94A 109.5 . . ?
N12 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
N12 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
Cl1 C95 Cl2 111.6(5) . . ?
Cl1 C95 Cl3 111.3(5) . . ?
Cl2 C95 Cl3 109.8(5) . . ?
Cl1 C95 H95 108.0 . . ?
Cl2 C95 H95 108.0 . . ?
Cl3 C95 H95 108.0 . . ?
Cl5 C96 Cl6 104.2(11) . . ?
Cl5 C96 Cl4 104.6(11) . . ?
Cl6 C96 Cl4 104.2(10) . . ?
Cl5 C96 H96 114.2 . . ?
Cl6 C96 H96 114.2 . . ?
Cl4 C96 H96 114.2 . . ?
C96 Cl4 Cl4 137.9(15) . 2_676 ?
C96 Cl6 Cl9 164.8(11) . . ?
Cl8 C98 Cl7 95.5(13) . . ?
Cl8 C98 Cl9 95.8(14) . . ?
Cl7 C98 Cl9 93.9(13) . . ?
Cl8 C98 H98 121.6 . . ?
Cl7 C98 H98 121.6 . . ?
Cl9 C98 H98 121.6 . . ?
C98 Cl8 Cl8 123.4(19) . 2_576 ?
C98 Cl9 Cl6 122.4(12) . . ?

_refine_diff_density_max         1.896
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.138

_shelxl_version_number           2014/6

