# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1030694'
_audit_update_record             
;
2015-01-02 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H60 Cl2 N4 O2 Zn'
_chemical_formula_weight         1077.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.4904(16)
_cell_length_b                   15.644(2)
_cell_length_c                   18.204(3)
_cell_angle_alpha                90.239(2)
_cell_angle_beta                 90.327(2)
_cell_angle_gamma                95.162(2)
_cell_volume                     2975.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       NO
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.548
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65277
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.119
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             10889
_reflns_number_gt                7686
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+4.3135P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10889
_refine_ls_number_parameters     726
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.1945
_refine_ls_wR_factor_gt          0.1642
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.07627(5) 0.74778(3) 0.48439(3) 0.05009(17) Uani 1 1 d . . . . .
Cl1 Cl 0.10691(13) 0.76760(8) 0.36385(7) 0.0705(3) Uani 1 1 d . . . . .
Cl2 Cl 0.25180(13) 0.74205(9) 0.55423(8) 0.0777(4) Uani 1 1 d . . . . .
O1 O -0.0068(3) 0.83930(18) 0.53421(17) 0.0579(8) Uani 1 1 d . . . . .
O2 O -0.0444(3) 0.64513(18) 0.48557(16) 0.0584(8) Uani 1 1 d . . . . .
N1 N 0.0456(4) 0.9654(3) 0.6243(2) 0.0560(10) Uani 1 1 d . . . . .
N2 N -0.4096(4) 0.8181(3) 0.4096(2) 0.0740(12) Uani 1 1 d . . . . .
N3 N -0.1195(6) 0.6148(3) 0.7433(2) 0.0952(16) Uani 1 1 d . . . . .
N4 N -0.1540(4) 0.5306(3) 0.3963(2) 0.0603(11) Uani 1 1 d . . . . .
C1 C -0.4232(8) 0.6618(5) 0.4268(7) 0.170(5) Uani 1 1 d . . . . .
H1A H -0.3666 0.6651 0.4686 0.255 Uiso 1 1 calc R U . . .
H1B H -0.4163 0.6087 0.4011 0.255 Uiso 1 1 calc R U . . .
H1C H -0.5097 0.6644 0.4430 0.255 Uiso 1 1 calc R U . . .
C2 C -0.3872(6) 0.7354(5) 0.3765(5) 0.115(3) Uani 1 1 d . . . . .
H2A H -0.2975 0.7356 0.3640 0.138 Uiso 1 1 calc R U . . .
H2B H -0.4368 0.7276 0.3314 0.138 Uiso 1 1 calc R U . . .
C1B C -0.020(2) 0.6867(11) 0.7605(7) 0.089(5) Uani 0.57(2) 1 d . . P A 1
H1BA H 0.0494 0.6875 0.7253 0.107 Uiso 0.57(2) 1 calc R U P A 1
H1BB H 0.0156 0.6795 0.8092 0.107 Uiso 0.57(2) 1 calc R U P A 1
C2B C -0.084(2) 0.7706(13) 0.7567(11) 0.145(9) Uani 0.57(2) 1 d . . P A 1
H2BA H -0.0218 0.8180 0.7671 0.218 Uiso 0.57(2) 1 calc R U P A 1
H2BB H -0.1513 0.7694 0.7923 0.218 Uiso 0.57(2) 1 calc R U P A 1
H2BC H -0.1191 0.7769 0.7084 0.218 Uiso 0.57(2) 1 calc R U P A 1
C1C C -0.099(3) 0.7156(15) 0.7558(10) 0.085(6) Uani 0.43(2) 1 d . . P A 2
H1CA H -0.1243 0.7463 0.7126 0.102 Uiso 0.43(2) 1 calc R U P A 2
H1CB H -0.1478 0.7330 0.7977 0.102 Uiso 0.43(2) 1 calc R U P A 2
C2C C 0.038(3) 0.730(2) 0.7693(12) 0.125(9) Uani 0.43(2) 1 d . . P A 2
H2CA H 0.0830 0.7109 0.7274 0.187 Uiso 0.43(2) 1 calc R U P A 2
H2CB H 0.0597 0.6977 0.8117 0.187 Uiso 0.43(2) 1 calc R U P A 2
H2CC H 0.0609 0.7897 0.7777 0.187 Uiso 0.43(2) 1 calc R U P A 2
C3 C -0.5633(6) 0.8931(5) 0.3356(3) 0.0935(19) Uani 1 1 d . . . . .
H3A H -0.5112 0.9468 0.3374 0.140 Uiso 1 1 calc R U . . .
H3B H -0.6519 0.9038 0.3329 0.140 Uiso 1 1 calc R U . . .
H3C H -0.5414 0.8611 0.2931 0.140 Uiso 1 1 calc R U . . .
C4 C -0.5407(4) 0.8432(4) 0.4027(3) 0.0747(15) Uani 1 1 d . . . . .
H4A H -0.5593 0.8772 0.4454 0.090 Uiso 1 1 calc R U . . .
H4B H -0.5998 0.7918 0.4027 0.090 Uiso 1 1 calc R U . . .
C5 C -0.3172(4) 0.8633(3) 0.4506(3) 0.0615(12) Uani 1 1 d . . . . .
C6 C -0.3367(5) 0.9478(3) 0.4765(3) 0.0691(14) Uani 1 1 d . . . . .
H6 H -0.4095 0.9735 0.4625 0.083 Uiso 1 1 calc R U . . .
C7 C -0.2486(5) 0.9905(3) 0.5218(3) 0.0657(13) Uani 1 1 d . . . . .
H7 H -0.2621 1.0456 0.5374 0.079 Uiso 1 1 calc R U . . .
C8 C -0.1381(4) 0.9543(3) 0.5457(2) 0.0520(10) Uani 1 1 d . . . . .
C9 C -0.1129(4) 0.8718(3) 0.5158(2) 0.0494(10) Uani 1 1 d . . . . .
C10 C -0.2039(4) 0.8292(3) 0.4692(3) 0.0587(12) Uani 1 1 d . . . . .
H10 H -0.1880 0.7760 0.4499 0.070 Uiso 1 1 calc R U . . .
C11 C -0.0560(4) 0.9971(3) 0.5979(2) 0.0543(11) Uani 1 1 d . . . . .
H11 H -0.0751 1.0507 0.6145 0.065 Uiso 1 1 calc R U . . .
C12 C 0.1320(4) 0.9997(3) 0.6785(2) 0.0553(11) Uani 1 1 d . . . . .
C13 C 0.1327(5) 1.0837(3) 0.7041(3) 0.0651(13) Uani 1 1 d . . . . .
H13 H 0.0754 1.1202 0.6853 0.078 Uiso 1 1 calc R U . . .
C14 C 0.2202(5) 1.1121(3) 0.7579(3) 0.0690(13) Uani 1 1 d . . . . .
H14 H 0.2209 1.1684 0.7748 0.083 Uiso 1 1 calc R U . . .
C15 C 0.3052(5) 1.0608(3) 0.7869(3) 0.0628(12) Uani 1 1 d . . . . .
C16 C 0.3043(5) 0.9770(3) 0.7603(3) 0.0735(14) Uani 1 1 d . . . . .
H16 H 0.3620 0.9408 0.7791 0.088 Uiso 1 1 calc R U . . .
C17 C 0.2184(5) 0.9472(3) 0.7062(3) 0.0672(13) Uani 1 1 d . . . . .
H17 H 0.2192 0.8914 0.6885 0.081 Uiso 1 1 calc R U . . .
C18 C 0.3995(5) 1.0949(4) 0.8434(3) 0.0742(14) Uani 1 1 d . . . . .
H18 H 0.3966 1.1520 0.8572 0.089 Uiso 1 1 calc R U . . .
C19 C 0.4851(6) 1.0531(4) 0.8752(3) 0.0822(16) Uani 1 1 d . . . . .
H19 H 0.4864 0.9957 0.8620 0.099 Uiso 1 1 calc R U . . .
C20 C 0.5823(7) 1.0872(4) 0.9309(4) 0.093(2) Uani 1 1 d . . . . .
C21 C 0.7117(8) 1.0744(6) 0.9165(5) 0.121(3) Uani 1 1 d . . . . .
C22 C 0.7498(9) 1.0368(7) 0.8504(7) 0.149(4) Uani 1 1 d . . . . .
H22 H 0.6895 1.0216 0.8139 0.179 Uiso 1 1 calc R U . . .
C23 C 0.8745(11) 1.0228(9) 0.8399(8) 0.209(7) Uani 1 1 d . . . . .
H23 H 0.8989 0.9984 0.7961 0.251 Uiso 1 1 calc R U . . .
C24 C 0.9664(17) 1.0448(16) 0.8941(12) 0.258(15) Uani 1 1 d . . . . .
H24 H 1.0506 1.0329 0.8865 0.310 Uiso 1 1 calc R U . . .
C25 C 0.9359(15) 1.0823(13) 0.9563(11) 0.234(12) Uani 1 1 d . . . . .
H25 H 1.0000 1.0973 0.9907 0.280 Uiso 1 1 calc R U . . .
C26 C 0.8068(9) 1.1007(8) 0.9725(7) 0.158(5) Uani 1 1 d . . . . .
C27 C 0.7678(15) 1.1392(8) 1.0356(8) 0.175(6) Uani 1 1 d . U . . .
H27 H 0.8300 1.1570 1.0704 0.210 Uiso 1 1 calc R U . . .
C28 C 0.6457(13) 1.1527(5) 1.0502(5) 0.139(4) Uani 1 1 d . U . . .
C29 C 0.6025(18) 1.1909(8) 1.1182(9) 0.197(11) Uani 1 1 d . . . . .
H29 H 0.6632 1.2098 1.1535 0.236 Uiso 1 1 calc R U . . .
C30 C 0.485(2) 1.1992(9) 1.1309(9) 0.206(10) Uani 1 1 d . . . . .
H30 H 0.4624 1.2244 1.1748 0.247 Uiso 1 1 calc R U . . .
C31 C 0.3871(12) 1.1711(5) 1.0799(5) 0.150(4) Uani 1 1 d . . . . .
H31 H 0.3017 1.1773 1.0904 0.180 Uiso 1 1 calc R U . . .
C32 C 0.4201(11) 1.1350(5) 1.0153(4) 0.119(3) Uani 1 1 d . . . . .
H32 H 0.3554 1.1161 0.9825 0.143 Uiso 1 1 calc R U . . .
C33 C 0.5469(9) 1.1250(4) 0.9962(4) 0.106(3) Uani 1 1 d . . . . .
C36 C -0.3117(10) 0.5840(6) 0.8202(6) 0.167(4) Uani 1 1 d . . . . .
H36A H -0.3169 0.6436 0.8314 0.251 Uiso 1 1 calc R U . . .
H36B H -0.3439 0.5497 0.8608 0.251 Uiso 1 1 calc R U . . .
H36C H -0.3619 0.5687 0.7771 0.251 Uiso 1 1 calc R U . . .
C37 C -0.1759(9) 0.5684(5) 0.8068(3) 0.112(2) Uani 1 1 d . . . . .
H37A H -0.1257 0.5854 0.8502 0.135 Uiso 1 1 calc R U . . .
H37B H -0.1708 0.5074 0.7993 0.135 Uiso 1 1 calc R U . . .
C38 C -0.1323(5) 0.5843(3) 0.6737(3) 0.0686(13) Uani 1 1 d . . . . .
C39 C -0.1998(6) 0.5026(3) 0.6583(3) 0.0800(16) Uani 1 1 d . . . . .
H39 H -0.2342 0.4691 0.6967 0.096 Uiso 1 1 calc R U . . .
C40 C -0.2139(6) 0.4737(3) 0.5887(3) 0.0762(15) Uani 1 1 d . . . . .
H40 H -0.2564 0.4197 0.5806 0.091 Uiso 1 1 calc R U . . .
C41 C -0.1673(4) 0.5214(3) 0.5277(2) 0.0533(11) Uani 1 1 d . . . . .
C42 C -0.0940(4) 0.6021(3) 0.5418(2) 0.0504(10) Uani 1 1 d . . . . .
C43 C -0.0794(5) 0.6310(3) 0.6136(2) 0.0613(12) Uani 1 1 d . . . . .
H43 H -0.0327 0.6834 0.6225 0.074 Uiso 1 1 calc R U . . .
C44 C -0.1915(5) 0.4911(3) 0.4567(3) 0.0602(12) Uani 1 1 d . . . . .
H44 H -0.2384 0.4380 0.4516 0.072 Uiso 1 1 calc R U . . .
C45 C -0.1803(5) 0.5054(3) 0.3230(3) 0.0673(13) Uani 1 1 d . . . . .
C46 C -0.2736(7) 0.4385(4) 0.3055(3) 0.0923(19) Uani 1 1 d . . . . .
H46 H -0.3218 0.4105 0.3424 0.111 Uiso 1 1 calc R U . . .
C47 C -0.2929(9) 0.4150(5) 0.2340(4) 0.118(3) Uani 1 1 d . . . . .
H47 H -0.3550 0.3704 0.2233 0.141 Uiso 1 1 calc R U . . .
C48 C -0.2269(9) 0.4530(5) 0.1778(4) 0.112(3) Uani 1 1 d . . . . .
C49 C -0.1370(8) 0.5223(4) 0.1957(3) 0.104(2) Uani 1 1 d . . . . .
H49 H -0.0915 0.5514 0.1583 0.125 Uiso 1 1 calc R U . . .
C50 C -0.1151(6) 0.5481(4) 0.2681(3) 0.0831(17) Uani 1 1 d . . . . .
H50 H -0.0559 0.5944 0.2789 0.100 Uiso 1 1 calc R U . . .
C53 C -0.2098(6) 0.3740(4) -0.0226(3) 0.0825(16) Uani 1 1 d . . . . .
C54 C -0.0967(6) 0.3409(4) -0.0476(3) 0.0774(15) Uani 1 1 d . . . . .
C55 C 0.0164(7) 0.3410(5) -0.0044(3) 0.101(2) Uani 1 1 d . . . . .
H55 H 0.0174 0.3654 0.0423 0.121 Uiso 1 1 calc R U . . .
C56 C 0.1228(8) 0.3070(5) -0.0284(4) 0.113(2) Uani 1 1 d . . . . .
H56 H 0.1946 0.3080 0.0018 0.136 Uiso 1 1 calc R U . . .
C57 C 0.1252(8) 0.2703(5) -0.0988(4) 0.110(2) Uani 1 1 d . . . . .
H57 H 0.1991 0.2479 -0.1154 0.132 Uiso 1 1 calc R U . . .
C58 C 0.0212(7) 0.2675(4) -0.1421(4) 0.099(2) Uani 1 1 d . . . . .
H58 H 0.0237 0.2424 -0.1884 0.119 Uiso 1 1 calc R U . . .
C59 C -0.0933(6) 0.3021(3) -0.1188(3) 0.0757(15) Uani 1 1 d . . . . .
C60 C -0.2003(7) 0.3000(4) -0.1631(3) 0.0862(17) Uani 1 1 d . . . . .
H60 H -0.1969 0.2766 -0.2101 0.103 Uiso 1 1 calc R U . . .
C61 C -0.3125(6) 0.3313(4) -0.1402(3) 0.0793(16) Uani 1 1 d . . . . .
C62 C -0.4226(8) 0.3304(4) -0.1864(4) 0.107(2) Uani 1 1 d . . . . .
H62 H -0.4194 0.3069 -0.2333 0.129 Uiso 1 1 calc R U . . .
C63 C -0.5306(8) 0.3621(5) -0.1645(5) 0.118(3) Uani 1 1 d . . . . .
H63 H -0.6007 0.3608 -0.1961 0.142 Uiso 1 1 calc R U . . .
C64 C -0.5377(8) 0.3974(5) -0.0935(5) 0.113(2) Uani 1 1 d . . . . .
H64 H -0.6134 0.4184 -0.0782 0.135 Uiso 1 1 calc R U . . .
C65 C -0.4357(7) 0.4011(5) -0.0470(4) 0.104(2) Uani 1 1 d . . . . .
H65 H -0.4423 0.4253 -0.0006 0.124 Uiso 1 1 calc R U . . .
C66 C -0.3189(6) 0.3688(4) -0.0681(3) 0.0805(16) Uani 1 1 d . . . . .
H7B H 0.065(4) 0.918(3) 0.607(2) 0.048(12) Uiso 1 1 d . . . . .
H19B H -0.104(5) 0.571(3) 0.400(3) 0.070(17) Uiso 1 1 d . . . . .
C51 C -0.2655(11) 0.4100(6) 0.1076(6) 0.057(4) Uani 0.57(2) 1 d . . P A 1
H51 H -0.3393 0.3726 0.1034 0.068 Uiso 0.57(2) 1 calc R U P A 1
C52 C -0.1852(14) 0.4287(9) 0.0486(8) 0.060(3) Uani 0.57(2) 1 d . . P A 1
H52 H -0.1190 0.4724 0.0514 0.072 Uiso 0.57(2) 1 calc R U P A 1
C51' C -0.187(3) 0.4435(13) 0.0895(11) 0.087(7) Uani 0.43(2) 1 d . . P A 2
H51' H -0.1233 0.4804 0.0682 0.104 Uiso 0.43(2) 1 calc R U P A 2
C52' C -0.243(2) 0.3883(14) 0.0557(10) 0.077(5) Uani 0.43(2) 1 d . . P A 2
H52' H -0.3080 0.3533 0.0778 0.092 Uiso 0.43(2) 1 calc R U P A 2


_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 O2 1.954(3) . ?
Zn1 O1 1.964(3) . ?
Zn1 Cl1 2.2384(14) . ?
Zn1 Cl2 2.2403(13) . ?
O1 C9 1.307(5) . ?
O2 C42 1.311(5) . ?
N1 C11 1.306(6) . ?
N1 C12 1.407(5) . ?
N2 C5 1.364(6) . ?
N2 C2 1.464(7) . ?
N2 C4 1.469(6) . ?
N3 C38 1.354(6) . ?
N3 C37 1.467(8) . ?
N3 C1B 1.498(18) . ?
N3 C1C 1.59(2) . ?
N4 C44 1.308(6) . ?
N4 C45 1.408(6) . ?
C1 C2 1.497(12) . ?
C1B C2B 1.53(3) . ?
C1C C2C 1.46(4) . ?
C3 C4 1.481(8) . ?
C5 C10 1.387(6) . ?
C5 C6 1.435(7) . ?
C6 C7 1.361(7) . ?
C7 C8 1.404(6) . ?
C8 C11 1.405(6) . ?
C8 C9 1.444(5) . ?
C9 C10 1.396(6) . ?
C12 C17 1.373(7) . ?
C12 C13 1.392(6) . ?
C13 C14 1.382(6) . ?
C14 C15 1.359(7) . ?
C15 C16 1.396(7) . ?
C15 C18 1.486(7) . ?
C16 C17 1.381(7) . ?
C18 C19 1.294(8) . ?
C19 C20 1.496(8) . ?
C20 C33 1.393(11) . ?
C20 C21 1.415(11) . ?
C21 C22 1.414(13) . ?
C21 C26 1.454(12) . ?
C22 C23 1.360(13) . ?
C23 C24 1.40(2) . ?
C24 C25 1.33(3) . ?
C25 C26 1.44(2) . ?
C26 C27 1.375(17) . ?
C27 C28 1.345(17) . ?
C28 C33 1.461(10) . ?
C28 C29 1.46(2) . ?
C29 C30 1.28(2) . ?
C30 C31 1.417(17) . ?
C31 C32 1.363(11) . ?
C32 C33 1.399(11) . ?
C36 C37 1.488(11) . ?
C38 C43 1.406(7) . ?
C38 C39 1.430(7) . ?
C39 C40 1.346(7) . ?
C40 C41 1.406(7) . ?
C41 C44 1.389(6) . ?
C41 C42 1.440(6) . ?
C42 C43 1.383(6) . ?
C45 C50 1.359(8) . ?
C45 C46 1.401(7) . ?
C46 C47 1.360(8) . ?
C47 C48 1.349(11) . ?
C48 C49 1.407(10) . ?
C48 C51 1.479(11) . ?
C48 C51' 1.67(2) . ?
C49 C50 1.388(7) . ?
C53 C66 1.405(8) . ?
C53 C54 1.414(8) . ?
C53 C52' 1.49(2) . ?
C53 C52 1.558(15) . ?
C54 C55 1.419(8) . ?
C54 C59 1.432(7) . ?
C55 C56 1.353(9) . ?
C56 C57 1.403(9) . ?
C57 C58 1.340(9) . ?
C58 C59 1.427(8) . ?
C59 C60 1.376(8) . ?
C60 C61 1.382(8) . ?
C61 C62 1.424(9) . ?
C61 C66 1.440(8) . ?
C62 C63 1.339(10) . ?
C63 C64 1.408(10) . ?
C64 C65 1.358(10) . ?
C65 C66 1.421(9) . ?
C51 C52 1.39(2) . ?
C51' C52' 1.17(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
O2 Zn1 O1 107.07(13) . . ?
O2 Zn1 Cl1 101.89(10) . . ?
O1 Zn1 Cl1 114.81(10) . . ?
O2 Zn1 Cl2 115.54(10) . . ?
O1 Zn1 Cl2 100.94(9) . . ?
Cl1 Zn1 Cl2 116.74(6) . . ?
C9 O1 Zn1 128.1(3) . . ?
C42 O2 Zn1 129.3(3) . . ?
C11 N1 C12 129.0(4) . . ?
C5 N2 C2 121.1(4) . . ?
C5 N2 C4 123.0(4) . . ?
C2 N2 C4 115.6(4) . . ?
C38 N3 C37 122.9(5) . . ?
C38 N3 C1B 119.6(7) . . ?
C37 N3 C1B 115.8(6) . . ?
C38 N3 C1C 118.6(8) . . ?
C37 N3 C1C 113.1(8) . . ?
C44 N4 C45 128.5(5) . . ?
N2 C2 C1 112.3(7) . . ?
N3 C1B C2B 108(2) . . ?
C2C C1C N3 102(3) . . ?
N2 C4 C3 113.9(5) . . ?
N2 C5 C10 121.6(4) . . ?
N2 C5 C6 120.1(4) . . ?
C10 C5 C6 118.3(4) . . ?
C7 C6 C5 120.1(4) . . ?
C6 C7 C8 122.3(4) . . ?
C7 C8 C11 120.4(4) . . ?
C7 C8 C9 118.0(4) . . ?
C11 C8 C9 121.5(4) . . ?
O1 C9 C10 122.4(4) . . ?
O1 C9 C8 118.9(4) . . ?
C10 C9 C8 118.7(4) . . ?
C5 C10 C9 122.3(4) . . ?
N1 C11 C8 123.4(4) . . ?
C17 C12 C13 119.8(4) . . ?
C17 C12 N1 117.6(4) . . ?
C13 C12 N1 122.6(4) . . ?
C14 C13 C12 118.9(5) . . ?
C15 C14 C13 122.3(5) . . ?
C14 C15 C16 118.2(4) . . ?
C14 C15 C18 120.4(5) . . ?
C16 C15 C18 121.4(5) . . ?
C17 C16 C15 120.6(5) . . ?
C12 C17 C16 120.2(5) . . ?
C19 C18 C15 126.5(5) . . ?
C18 C19 C20 127.0(6) . . ?
C33 C20 C21 121.2(7) . . ?
C33 C20 C19 121.7(7) . . ?
C21 C20 C19 117.0(7) . . ?
C22 C21 C20 122.1(8) . . ?
C22 C21 C26 119.8(10) . . ?
C20 C21 C26 118.1(10) . . ?
C23 C22 C21 120.2(12) . . ?
C22 C23 C24 120.8(17) . . ?
C25 C24 C23 121(2) . . ?
C24 C25 C26 122.4(19) . . ?
C27 C26 C25 125.7(14) . . ?
C27 C26 C21 118.7(11) . . ?
C25 C26 C21 115.5(14) . . ?
C28 C27 C26 124.3(10) . . ?
C27 C28 C33 118.6(11) . . ?
C27 C28 C29 124.7(11) . . ?
C33 C28 C29 116.7(13) . . ?
C30 C29 C28 122.4(16) . . ?
C29 C30 C31 121.9(19) . . ?
C32 C31 C30 119.0(13) . . ?
C31 C32 C33 123.1(9) . . ?
C20 C33 C32 123.9(6) . . ?
C20 C33 C28 119.1(10) . . ?
C32 C33 C28 116.9(10) . . ?
N3 C37 C36 113.8(7) . . ?
N3 C38 C43 121.7(4) . . ?
N3 C38 C39 121.1(5) . . ?
C43 C38 C39 117.2(4) . . ?
C40 C39 C38 120.5(5) . . ?
C39 C40 C41 123.1(5) . . ?
C44 C41 C40 120.8(4) . . ?
C44 C41 C42 121.7(4) . . ?
C40 C41 C42 117.5(4) . . ?
O2 C42 C43 123.1(4) . . ?
O2 C42 C41 118.1(4) . . ?
C43 C42 C41 118.8(4) . . ?
C42 C43 C38 122.8(4) . . ?
N4 C44 C41 125.7(4) . . ?
C50 C45 C46 119.4(5) . . ?
C50 C45 N4 119.1(5) . . ?
C46 C45 N4 121.6(5) . . ?
C47 C46 C45 119.3(7) . . ?
C48 C47 C46 123.5(7) . . ?
C47 C48 C49 116.7(6) . . ?
C47 C48 C51 110.3(8) . . ?
C49 C48 C51 132.9(9) . . ?
C47 C48 C51' 144.9(11) . . ?
C49 C48 C51' 97.4(11) . . ?
C50 C49 C48 121.2(7) . . ?
C45 C50 C49 119.7(6) . . ?
C66 C53 C54 119.7(5) . . ?
C66 C53 C52' 111.7(9) . . ?
C54 C53 C52' 125.5(8) . . ?
C66 C53 C52 127.6(7) . . ?
C54 C53 C52 111.5(7) . . ?
C53 C54 C55 123.4(5) . . ?
C53 C54 C59 120.2(5) . . ?
C55 C54 C59 116.4(5) . . ?
C56 C55 C54 122.6(6) . . ?
C55 C56 C57 120.3(7) . . ?
C58 C57 C56 120.0(7) . . ?
C57 C58 C59 121.5(6) . . ?
C60 C59 C58 121.9(5) . . ?
C60 C59 C54 119.0(6) . . ?
C58 C59 C54 119.1(6) . . ?
C59 C60 C61 122.2(5) . . ?
C60 C61 C62 122.2(6) . . ?
C60 C61 C66 119.7(5) . . ?
C62 C61 C66 118.1(6) . . ?
C63 C62 C61 122.1(7) . . ?
C62 C63 C64 119.9(7) . . ?
C65 C64 C63 120.9(7) . . ?
C64 C65 C66 121.2(7) . . ?
C53 C66 C65 122.9(6) . . ?
C53 C66 C61 119.2(6) . . ?
C65 C66 C61 117.9(6) . . ?
C52 C51 C48 115.9(13) . . ?
C51 C52 C53 117.5(13) . . ?
C52' C51' C48 117(3) . . ?
C51' C52' C53 120(3) . . ?

_refine_diff_density_max         0.645
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.074

_shelxl_version_number           2014/6



