# Electronic Supplementary Material (ESI) for RSC Advances.
# 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. 
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data_1_2MeCN
_database_code_depnum_ccdc_archive 'CCDC 1516751'
_audit_update_record             
;
2016-11-11 deposited with the CCDC.
2016-12-19 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         'C60 H60 N4 O8 Zn4, 2(C2 H3 N)'
_chemical_formula_sum            'C64 H66 N6 O8 Zn4'
_chemical_formula_weight         1308.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   15.021(2)
_cell_length_b                   16.504(3)
_cell_length_c                   25.151(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.420(2)
_cell_angle_gamma                90
_cell_volume                     6196.0(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17669
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      30.05

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             2704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.588
_shelx_estimated_absorpt_T_min   0.535
_shelx_estimated_absorpt_T_max   0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56708
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.479
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14215
_reflns_number_gt                10644
_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 APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_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)+(0.0598P)²+9.0481P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14215
_refine_ls_number_parameters     769
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1379
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.069
_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 0.65980(3) 0.08236(2) 0.13973(2) 0.02757(11) Uani 1 1 d . . . . .
Zn2 Zn 0.31327(3) 0.17266(3) 0.15325(2) 0.02882(11) Uani 1 1 d . . . . .
Zn3 Zn 0.44144(3) 0.12640(3) 0.35933(2) 0.02817(11) Uani 1 1 d . . . . .
Zn4 Zn 0.55077(3) -0.14557(2) 0.26622(2) 0.02640(11) Uani 1 1 d . . . . .
C1 C 0.4744(2) 0.2758(2) 0.17272(14) 0.0242(7) Uani 1 1 d . . . . .
C2 C 0.5045(2) 0.1876(2) 0.16165(15) 0.0270(7) Uani 1 1 d . . . . .
O1 O 0.44540(16) 0.13445(15) 0.15083(11) 0.0320(6) Uani 1 1 d . . . . .
O2 O 0.58749(16) 0.17747(15) 0.16121(11) 0.0327(6) Uani 1 1 d . . . . .
N1 N 0.38350(19) 0.26961(18) 0.19077(13) 0.0256(6) Uani 1 1 d D . . . .
H1A H 0.359(2) 0.3139(15) 0.1913(16) 0.031 Uiso 1 1 d D U . . .
H1B H 0.393(3) 0.253(2) 0.2223(9) 0.031 Uiso 1 1 d D U . . .
C3 C 0.4690(2) 0.3176(2) 0.11828(14) 0.0256(7) Uani 1 1 d . . . . .
C4 C 0.5483(2) 0.3332(2) 0.09534(15) 0.0300(8) Uani 1 1 d . . . . .
H4 H 0.6043 0.3186 0.1142 0.036 Uiso 1 1 calc R U . . .
C5 C 0.5458(3) 0.3693(2) 0.04601(16) 0.0367(9) Uani 1 1 d . . . . .
H5 H 0.6001 0.3805 0.0314 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4647(3) 0.3893(3) 0.01733(17) 0.0392(9) Uani 1 1 d . . . . .
H6 H 0.4633 0.4135 -0.0170 0.047 Uiso 1 1 calc R U . . .
C7 C 0.3855(3) 0.3740(2) 0.03907(16) 0.0347(9) Uani 1 1 d . . . . .
H7 H 0.3297 0.3876 0.0196 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3878(2) 0.3385(2) 0.08940(15) 0.0298(8) Uani 1 1 d . . . . .
H8 H 0.3334 0.3285 0.1042 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5382(2) 0.3149(2) 0.21655(14) 0.0254(7) Uani 1 1 d . . . . .
C10 C 0.5622(2) 0.3963(2) 0.21502(15) 0.0290(8) Uani 1 1 d . . . . .
H10 H 0.5421 0.4278 0.1844 0.035 Uiso 1 1 calc R U . . .
C11 C 0.6149(3) 0.4322(2) 0.25728(16) 0.0348(9) Uani 1 1 d . . . . .
H11 H 0.6309 0.4877 0.2554 0.042 Uiso 1 1 calc R U . . .
C12 C 0.6443(3) 0.3869(3) 0.30242(17) 0.0386(9) Uani 1 1 d . . . . .
H12 H 0.6809 0.4111 0.3314 0.046 Uiso 1 1 calc R U . . .
C13 C 0.6197(3) 0.3059(3) 0.30470(17) 0.0393(9) Uani 1 1 d . . . . .
H13 H 0.6392 0.2746 0.3355 0.047 Uiso 1 1 calc R U . . .
C14 C 0.5670(2) 0.2706(2) 0.26232(16) 0.0320(8) Uani 1 1 d . . . . .
H14 H 0.5502 0.2153 0.2645 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2812(2) 0.0504(2) 0.30407(14) 0.0253(7) Uani 1 1 d . . . . .
C16 C 0.3180(2) 0.1135(2) 0.26575(15) 0.0257(7) Uani 1 1 d . . . . .
O3 O 0.38587(16) 0.15440(15) 0.28330(10) 0.0284(5) Uani 1 1 d . . . . .
O4 O 0.27684(17) 0.12003(16) 0.22046(11) 0.0341(6) Uani 1 1 d . . . . .
N2 N 0.3588(2) 0.02634(19) 0.34258(13) 0.0286(7) Uani 1 1 d D . . . .
H2A H 0.390(2) -0.004(2) 0.3269(15) 0.034 Uiso 1 1 d D U . . .
H2B H 0.345(3) 0.001(2) 0.3688(12) 0.034 Uiso 1 1 d D U . . .
C17 C 0.2405(2) -0.0190(2) 0.26941(15) 0.0287(8) Uani 1 1 d . . . . .
C18 C 0.1500(3) -0.0233(2) 0.25153(16) 0.0328(8) Uani 1 1 d . . . . .
H18 H 0.1099 0.0141 0.2649 0.039 Uiso 1 1 calc R U . . .
C19 C 0.1172(3) -0.0808(2) 0.21459(16) 0.0380(9) Uani 1 1 d . . . . .
H19 H 0.0548 -0.0827 0.2031 0.046 Uiso 1 1 calc R U . . .
C20 C 0.1731(3) -0.1353(3) 0.19421(18) 0.0440(10) Uani 1 1 d . . . . .
H20 H 0.1502 -0.1748 0.1688 0.053 Uiso 1 1 calc R U . . .
C21 C 0.2633(3) -0.1316(3) 0.2113(2) 0.0563(13) Uani 1 1 d . . . . .
H21 H 0.3033 -0.1688 0.1976 0.068 Uiso 1 1 calc R U . . .
C22 C 0.2957(3) -0.0743(3) 0.2480(2) 0.0514(12) Uani 1 1 d . . . . .
H22 H 0.3582 -0.0727 0.2591 0.062 Uiso 1 1 calc R U . . .
C23 C 0.2137(2) 0.0907(2) 0.33701(14) 0.0234(7) Uani 1 1 d . . . . .
C24 C 0.1828(3) 0.1694(2) 0.32764(18) 0.0410(10) Uani 1 1 d . . . . .
H24 H 0.2010 0.1993 0.2984 0.049 Uiso 1 1 calc R U . . .
C25 C 0.1254(3) 0.2045(2) 0.36083(19) 0.0425(10) Uani 1 1 d . . . . .
H25 H 0.1047 0.2583 0.3541 0.051 Uiso 1 1 calc R U . . .
C26 C 0.0983(2) 0.1624(2) 0.40289(16) 0.0320(8) Uani 1 1 d . . . . .
H26 H 0.0607 0.1874 0.4260 0.038 Uiso 1 1 calc R U . . .
C27 C 0.1260(2) 0.0833(2) 0.41163(16) 0.0329(8) Uani 1 1 d . . . . .
H27 H 0.1059 0.0533 0.4403 0.040 Uiso 1 1 calc R U . . .
C28 C 0.1828(2) 0.0475(2) 0.37876(15) 0.0296(8) Uani 1 1 d . . . . .
H28 H 0.2009 -0.0072 0.3848 0.036 Uiso 1 1 calc R U . . .
C29 C 0.6691(2) -0.0285(2) 0.32899(15) 0.0262(7) Uani 1 1 d . . . . .
C30 C 0.5720(2) 0.0060(2) 0.32196(15) 0.0273(7) Uani 1 1 d . . . . .
O5 O 0.51196(15) -0.03765(15) 0.29742(11) 0.0314(6) Uani 1 1 d . . . . .
O6 O 0.56020(16) 0.07224(16) 0.34358(11) 0.0339(6) Uani 1 1 d . . . . .
N3 N 0.67524(19) -0.08835(18) 0.28521(12) 0.0252(6) Uani 1 1 d D . . . .
H3A H 0.7224(18) -0.113(2) 0.2942(15) 0.030 Uiso 1 1 d D U . . .
H3B H 0.677(3) -0.064(2) 0.2560(10) 0.030 Uiso 1 1 d D U . . .
C31 C 0.7389(2) 0.0383(2) 0.32520(15) 0.0265(7) Uani 1 1 d . . . . .
C32 C 0.8222(2) 0.0343(2) 0.35513(16) 0.0318(8) Uani 1 1 d . . . . .
H32 H 0.8335 -0.0068 0.3815 0.038 Uiso 1 1 calc R U . . .
C33 C 0.8893(3) 0.0893(3) 0.34717(19) 0.0423(10) Uani 1 1 d . . . . .
H33 H 0.9461 0.0857 0.3679 0.051 Uiso 1 1 calc R U . . .
C34 C 0.8733(3) 0.1494(3) 0.30906(19) 0.0446(11) Uani 1 1 d . . . . .
H34 H 0.9190 0.1872 0.3034 0.053 Uiso 1 1 calc R U . . .
C35 C 0.7907(3) 0.1545(2) 0.27921(18) 0.0401(10) Uani 1 1 d . . . . .
H35 H 0.7795 0.1962 0.2533 0.048 Uiso 1 1 calc R U . . .
C36 C 0.7238(3) 0.0991(2) 0.28690(16) 0.0304(8) Uani 1 1 d . . . . .
H36 H 0.6673 0.1026 0.2659 0.037 Uiso 1 1 calc R U . . .
C37 C 0.6804(2) -0.0707(2) 0.38329(15) 0.0281(8) Uani 1 1 d . . . . .
C38 C 0.6765(3) -0.0251(3) 0.42978(16) 0.0377(9) Uani 1 1 d . . . . .
H38 H 0.6652 0.0315 0.4273 0.045 Uiso 1 1 calc R U . . .
C39 C 0.6889(3) -0.0618(3) 0.47937(17) 0.0449(10) Uani 1 1 d . . . . .
H39 H 0.6865 -0.0302 0.5107 0.054 Uiso 1 1 calc R U . . .
C40 C 0.7048(3) -0.1442(3) 0.48393(18) 0.0445(11) Uani 1 1 d . . . . .
H40 H 0.7143 -0.1689 0.5182 0.053 Uiso 1 1 calc R U . . .
C41 C 0.7068(3) -0.1899(3) 0.43861(18) 0.0408(10) Uani 1 1 d . . . . .
H41 H 0.7166 -0.2467 0.4415 0.049 Uiso 1 1 calc R U . . .
C42 C 0.6946(2) -0.1540(2) 0.38859(16) 0.0322(8) Uani 1 1 d . . . . .
H42 H 0.6960 -0.1865 0.3575 0.039 Uiso 1 1 calc R U . . .
C43 C 0.5510(2) -0.0586(2) 0.10116(15) 0.0276(7) Uani 1 1 d . . . . .
C44 C 0.5649(2) -0.0614(2) 0.16306(15) 0.0263(7) Uani 1 1 d . . . . .
O7 O 0.61468(17) -0.00755(15) 0.18656(10) 0.0302(6) Uani 1 1 d . . . . .
O8 O 0.53083(17) -0.11933(15) 0.18572(10) 0.0310(6) Uani 1 1 d . . . . .
N4 N 0.5601(2) 0.02875(19) 0.08648(13) 0.0298(7) Uani 1 1 d D . . . .
H4A H 0.515(2) 0.054(2) 0.0929(17) 0.036 Uiso 1 1 d D U . . .
H4B H 0.562(3) 0.032(3) 0.0536(8) 0.036 Uiso 1 1 d D U . . .
C45 C 0.6298(2) -0.1065(2) 0.08352(15) 0.0287(8) Uani 1 1 d . . . . .
C46 C 0.6961(3) -0.0718(3) 0.05642(17) 0.0397(10) Uani 1 1 d . . . . .
H46 H 0.6923 -0.0160 0.0471 0.048 Uiso 1 1 calc R U . . .
C47 C 0.7675(3) -0.1176(3) 0.04279(19) 0.0500(11) Uani 1 1 d . . . . .
H47 H 0.8129 -0.0929 0.0249 0.060 Uiso 1 1 calc R U . . .
C48 C 0.7728(3) -0.1996(3) 0.05524(18) 0.0476(11) Uani 1 1 d . . . . .
H48 H 0.8212 -0.2312 0.0453 0.057 Uiso 1 1 calc R U . . .
C49 C 0.7075(3) -0.2350(3) 0.08215(17) 0.0424(10) Uani 1 1 d . . . . .
H49 H 0.7112 -0.2910 0.0909 0.051 Uiso 1 1 calc R U . . .
C50 C 0.6364(3) -0.1891(2) 0.09652(16) 0.0345(8) Uani 1 1 d . . . . .
H50 H 0.5920 -0.2139 0.1152 0.041 Uiso 1 1 calc R U . . .
C51 C 0.4596(2) -0.0896(2) 0.07687(15) 0.0280(7) Uani 1 1 d . . . . .
C52 C 0.3823(3) -0.0620(2) 0.09792(17) 0.0357(9) Uani 1 1 d . . . . .
H52 H 0.3878 -0.0286 0.1289 0.043 Uiso 1 1 calc R U . . .
C53 C 0.2986(3) -0.0833(3) 0.07385(19) 0.0428(10) Uani 1 1 d . . . . .
H53 H 0.2469 -0.0643 0.0885 0.051 Uiso 1 1 calc R U . . .
C54 C 0.2888(3) -0.1316(2) 0.02899(18) 0.0407(10) Uani 1 1 d . . . . .
H54 H 0.2308 -0.1457 0.0127 0.049 Uiso 1 1 calc R U . . .
C55 C 0.3644(3) -0.1595(2) 0.00784(17) 0.0384(9) Uani 1 1 d . . . . .
H55 H 0.3584 -0.1928 -0.0232 0.046 Uiso 1 1 calc R U . . .
C56 C 0.4498(3) -0.1386(2) 0.03219(15) 0.0307(8) Uani 1 1 d . . . . .
H56 H 0.5015 -0.1583 0.0178 0.037 Uiso 1 1 calc R U . . .
C57 C 0.7868(3) 0.1040(2) 0.13471(18) 0.0375(9) Uani 1 1 d . . . . .
H57A H 0.7998 0.1610 0.1434 0.056 Uiso 1 1 calc R U . . .
H57B H 0.8005 0.0927 0.0983 0.056 Uiso 1 1 calc R U . . .
H57C H 0.8235 0.0693 0.1600 0.056 Uiso 1 1 calc R U . . .
C58 C 0.2207(4) 0.1572(3) 0.0940(2) 0.0627(14) Uani 1 1 d . . . . .
H58A H 0.2289 0.1044 0.0773 0.094 Uiso 1 1 calc R U . . .
H58B H 0.2247 0.2003 0.0676 0.094 Uiso 1 1 calc R U . . .
H58C H 0.1618 0.1590 0.1072 0.094 Uiso 1 1 calc R U . . .
C59 C 0.4637(3) 0.2072(3) 0.4155(2) 0.0558(13) Uani 1 1 d . . . . .
H59A H 0.4956 0.2534 0.4021 0.084 Uiso 1 1 calc R U . . .
H59B H 0.5002 0.1833 0.4463 0.084 Uiso 1 1 calc R U . . .
H59C H 0.4065 0.2257 0.4265 0.084 Uiso 1 1 calc R U . . .
C60 C 0.4967(3) -0.2463(2) 0.28822(17) 0.0381(9) Uani 1 1 d . . . . .
H60A H 0.5421 -0.2785 0.3099 0.057 Uiso 1 1 calc R U . . .
H60B H 0.4735 -0.2773 0.2564 0.057 Uiso 1 1 calc R U . . .
H60C H 0.4475 -0.2336 0.3094 0.057 Uiso 1 1 calc R U . . .
N5 N 0.3404(3) -0.1088(3) 0.4293(2) 0.0727(14) Uani 1 1 d . . . . .
C61 C 0.3981(3) -0.1514(4) 0.4327(2) 0.0540(13) Uani 1 1 d . . . . .
C62 C 0.4733(4) -0.2080(5) 0.4361(2) 0.082(2) Uani 1 1 d . . . . .
H62A H 0.4738 -0.2361 0.4018 0.123 Uiso 1 1 calc R U . . .
H62B H 0.4671 -0.2477 0.4644 0.123 Uiso 1 1 calc R U . . .
H62C H 0.5296 -0.1781 0.4443 0.123 Uiso 1 1 calc R U . . .
N6 N 0.9445(5) 0.0959(6) 0.0132(4) 0.157(4) Uani 1 1 d . . . . .
C63 C 0.9726(5) 0.0589(6) 0.0515(4) 0.119(3) Uani 1 1 d . . . . .
C64 C 1.0082(5) 0.0079(7) 0.0940(4) 0.145(4) Uani 1 1 d . . . . .
H64A H 1.0368 -0.0394 0.0795 0.218 Uiso 1 1 calc R U . . .
H64B H 0.9598 -0.0102 0.1143 0.218 Uiso 1 1 calc R U . . .
H64C H 1.0528 0.0379 0.1177 0.218 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 C57 1.958(4) . ?
Zn1 O2 2.017(2) . ?
Zn1 O7 2.056(3) . ?
Zn1 N4 2.090(3) . ?
Zn1 Zn4 5.3029(8) . ?
Zn1 Zn2 5.4614(9) . ?
Zn1 Zn3 6.7708(10) . ?
Zn2 C58 1.937(5) . ?
Zn2 O4 2.029(3) . ?
Zn2 N1 2.083(3) . ?
Zn2 O1 2.090(3) . ?
Zn2 Zn3 5.3779(10) . ?
Zn2 Zn4 6.7911(10) . ?
Zn3 C59 1.945(5) . ?
Zn3 O3 2.052(3) . ?
Zn3 O6 2.073(2) . ?
Zn3 N2 2.081(3) . ?
Zn3 Zn4 5.4026(9) . ?
Zn4 C60 1.957(4) . ?
Zn4 O5 2.057(2) . ?
Zn4 O8 2.059(3) . ?
Zn4 N3 2.101(3) . ?
C1 N1 1.490(4) . ?
C1 C9 1.521(5) . ?
C1 C3 1.528(5) . ?
C1 C2 1.558(5) . ?
C2 O1 1.257(4) . ?
C2 O2 1.258(4) . ?
N1 H1A 0.821(19) . ?
N1 H1B 0.835(18) . ?
C3 C8 1.391(5) . ?
C3 C4 1.403(5) . ?
C4 C5 1.373(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.392(5) . ?
C9 C10 1.392(5) . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 N2 1.483(5) . ?
C15 C17 1.526(5) . ?
C15 C23 1.531(5) . ?
C15 C16 1.561(5) . ?
C16 O4 1.239(4) . ?
C16 O3 1.260(4) . ?
N2 H2A 0.820(19) . ?
N2 H2B 0.832(19) . ?
C17 C22 1.383(5) . ?
C17 C18 1.384(5) . ?
C18 C19 1.381(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.368(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.390(5) . ?
C23 C28 1.392(5) . ?
C24 C25 1.392(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.365(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 N3 1.490(4) . ?
C29 C37 1.525(5) . ?
C29 C31 1.531(5) . ?
C29 C30 1.557(5) . ?
C30 O6 1.242(4) . ?
C30 O5 1.261(4) . ?
N3 H3A 0.826(19) . ?
N3 H3B 0.838(18) . ?
C31 C32 1.388(5) . ?
C31 C36 1.392(5) . ?
C32 C33 1.389(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.396(5) . ?
C37 C38 1.397(5) . ?
C38 C39 1.381(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.370(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 N4 1.498(4) . ?
C43 C51 1.526(5) . ?
C43 C45 1.531(5) . ?
C43 C44 1.548(5) . ?
C44 O8 1.252(4) . ?
C44 O7 1.264(4) . ?
N4 H4A 0.821(19) . ?
N4 H4B 0.832(19) . ?
C45 C46 1.391(5) . ?
C45 C50 1.403(5) . ?
C46 C47 1.387(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.389(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.379(5) . ?
C51 C52 1.404(5) . ?
C52 C53 1.379(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.376(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.401(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N5 C61 1.112(7) . ?
C61 C62 1.461(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N6 C63 1.179(11) . ?
C63 C64 1.419(11) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C57 Zn1 O2 115.63(14) . . ?
C57 Zn1 O7 123.68(14) . . ?
O2 Zn1 O7 100.74(11) . . ?
C57 Zn1 N4 131.99(16) . . ?
O2 Zn1 N4 97.61(12) . . ?
O7 Zn1 N4 78.65(11) . . ?
C57 Zn1 Zn4 122.46(12) . . ?
O2 Zn1 Zn4 100.35(8) . . ?
O7 Zn1 Zn4 1.98(7) . . ?
N4 Zn1 Zn4 80.62(9) . . ?
C57 Zn1 Zn2 153.63(12) . . ?
O2 Zn1 Zn2 39.22(7) . . ?
O7 Zn1 Zn2 77.51(7) . . ?
N4 Zn1 Zn2 62.36(9) . . ?
Zn4 Zn1 Zn2 78.216(10) . . ?
C57 Zn1 Zn3 126.66(13) . . ?
O2 Zn1 Zn3 51.20(8) . . ?
O7 Zn1 Zn3 52.36(7) . . ?
N4 Zn1 Zn3 100.98(9) . . ?
Zn4 Zn1 Zn3 51.425(10) . . ?
Zn2 Zn1 Zn3 50.793(8) . . ?
C58 Zn2 O4 110.29(19) . . ?
C58 Zn2 N1 137.14(19) . . ?
O4 Zn2 N1 96.99(11) . . ?
C58 Zn2 O1 122.7(2) . . ?
O4 Zn2 O1 103.92(11) . . ?
N1 Zn2 O1 79.08(11) . . ?
C58 Zn2 Zn3 150.58(17) . . ?
O4 Zn2 Zn3 40.30(7) . . ?
N1 Zn2 Zn3 64.15(9) . . ?
O1 Zn2 Zn3 75.31(8) . . ?
C58 Zn2 Zn1 121.53(19) . . ?
O4 Zn2 Zn1 106.42(8) . . ?
N1 Zn2 Zn1 78.46(8) . . ?
O1 Zn2 Zn1 2.54(7) . . ?
Zn3 Zn2 Zn1 77.309(10) . . ?
C58 Zn2 Zn4 121.18(17) . . ?
O4 Zn2 Zn4 59.89(8) . . ?
N1 Zn2 Zn4 100.88(9) . . ?
O1 Zn2 Zn4 47.36(7) . . ?
Zn3 Zn2 Zn4 51.117(7) . . ?
Zn1 Zn2 Zn4 49.854(7) . . ?
C59 Zn3 O3 122.79(18) . . ?
C59 Zn3 O6 110.66(17) . . ?
O3 Zn3 O6 100.85(10) . . ?
C59 Zn3 N2 137.88(18) . . ?
O3 Zn3 N2 79.55(11) . . ?
O6 Zn3 N2 97.24(11) . . ?
C59 Zn3 Zn2 128.07(17) . . ?
O3 Zn3 Zn2 5.92(7) . . ?
O6 Zn3 Zn2 95.74(8) . . ?
N2 Zn3 Zn2 77.07(9) . . ?
C59 Zn3 Zn4 148.10(16) . . ?
O3 Zn3 Zn4 83.96(7) . . ?
O6 Zn3 Zn4 41.33(7) . . ?
N2 Zn3 Zn4 57.07(8) . . ?
Zn2 Zn3 Zn4 78.091(11) . . ?
C59 Zn3 Zn1 127.35(16) . . ?
O3 Zn3 Zn1 56.47(7) . . ?
O6 Zn3 Zn1 44.93(8) . . ?
N2 Zn3 Zn1 94.72(9) . . ?
Zn2 Zn3 Zn1 51.898(11) . . ?
Zn4 Zn3 Zn1 50.117(7) . . ?
C60 Zn4 O5 118.93(14) . . ?
C60 Zn4 O8 115.93(14) . . ?
O5 Zn4 O8 100.18(11) . . ?
C60 Zn4 N3 134.76(15) . . ?
O5 Zn4 N3 78.87(10) . . ?
O8 Zn4 N3 99.02(11) . . ?
C60 Zn4 Zn1 159.72(12) . . ?
O5 Zn4 Zn1 74.59(8) . . ?
O8 Zn4 Zn1 44.09(7) . . ?
N3 Zn4 Zn1 59.40(9) . . ?
C60 Zn4 Zn3 115.31(12) . . ?
O5 Zn4 Zn3 3.89(8) . . ?
O8 Zn4 Zn3 103.51(7) . . ?
N3 Zn4 Zn3 80.44(8) . . ?
Zn1 Zn4 Zn3 78.458(15) . . ?
C60 Zn4 Zn2 124.07(13) . . ?
O5 Zn4 Zn2 48.07(7) . . ?
O8 Zn4 Zn2 54.14(7) . . ?
N3 Zn4 Zn2 99.20(8) . . ?
Zn1 Zn4 Zn2 51.930(10) . . ?
Zn3 Zn4 Zn2 50.792(11) . . ?
N1 C1 C9 109.4(3) . . ?
N1 C1 C3 110.2(3) . . ?
C9 C1 C3 115.0(3) . . ?
N1 C1 C2 106.6(3) . . ?
C9 C1 C2 110.7(3) . . ?
C3 C1 C2 104.4(3) . . ?
O1 C2 O2 125.6(3) . . ?
O1 C2 C1 118.6(3) . . ?
O2 C2 C1 115.7(3) . . ?
C2 O1 Zn2 115.7(2) . . ?
C2 O2 Zn1 132.0(2) . . ?
C1 N1 Zn2 110.4(2) . . ?
C1 N1 H1A 112(3) . . ?
Zn2 N1 H1A 119(3) . . ?
C1 N1 H1B 104(3) . . ?
Zn2 N1 H1B 102(3) . . ?
H1A N1 H1B 108(4) . . ?
C8 C3 C4 118.3(3) . . ?
C8 C3 C1 122.3(3) . . ?
C4 C3 C1 119.3(3) . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 119.6(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 120.0(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.7(3) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
C14 C9 C10 118.2(3) . . ?
C14 C9 C1 119.3(3) . . ?
C10 C9 C1 122.3(3) . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C9 121.0(4) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
N2 C15 C17 114.0(3) . . ?
N2 C15 C23 106.4(3) . . ?
C17 C15 C23 112.8(3) . . ?
N2 C15 C16 106.0(3) . . ?
C17 C15 C16 107.2(3) . . ?
C23 C15 C16 110.2(3) . . ?
O4 C16 O3 125.2(3) . . ?
O4 C16 C15 116.8(3) . . ?
O3 C16 C15 118.0(3) . . ?
C16 O3 Zn3 115.8(2) . . ?
C16 O4 Zn2 130.5(2) . . ?
C15 N2 Zn3 109.1(2) . . ?
C15 N2 H2A 108(3) . . ?
Zn3 N2 H2A 102(3) . . ?
C15 N2 H2B 114(3) . . ?
Zn3 N2 H2B 116(3) . . ?
H2A N2 H2B 107(4) . . ?
C22 C17 C18 116.7(4) . . ?
C22 C17 C15 119.9(3) . . ?
C18 C17 C15 122.7(3) . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 118.6(4) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C17 122.3(4) . . ?
C21 C22 H22 118.8 . . ?
C17 C22 H22 118.8 . . ?
C24 C23 C28 118.3(3) . . ?
C24 C23 C15 122.9(3) . . ?
C28 C23 C15 118.8(3) . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.7(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.7(3) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
N3 C29 C37 110.4(3) . . ?
N3 C29 C31 109.4(3) . . ?
C37 C29 C31 112.1(3) . . ?
N3 C29 C30 107.1(3) . . ?
C37 C29 C30 106.1(3) . . ?
C31 C29 C30 111.6(3) . . ?
O6 C30 O5 126.0(3) . . ?
O6 C30 C29 116.7(3) . . ?
O5 C30 C29 117.1(3) . . ?
C30 O5 Zn4 117.7(2) . . ?
C30 O6 Zn3 129.1(2) . . ?
C29 N3 Zn4 109.8(2) . . ?
C29 N3 H3A 104(3) . . ?
Zn4 N3 H3A 124(3) . . ?
C29 N3 H3B 110(3) . . ?
Zn4 N3 H3B 97(3) . . ?
H3A N3 H3B 112(4) . . ?
C32 C31 C36 118.5(3) . . ?
C32 C31 C29 121.0(3) . . ?
C36 C31 C29 120.1(3) . . ?
C31 C32 C33 121.1(4) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.3(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.5(4) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C42 C37 C38 118.1(4) . . ?
C42 C37 C29 122.4(3) . . ?
C38 C37 C29 119.5(3) . . ?
C39 C38 C37 120.4(4) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 120.8(4) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 119.4(4) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C42 120.5(4) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 120.8(4) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
N4 C43 C51 109.1(3) . . ?
N4 C43 C45 109.3(3) . . ?
C51 C43 C45 113.6(3) . . ?
N4 C43 C44 105.7(3) . . ?
C51 C43 C44 114.0(3) . . ?
C45 C43 C44 104.7(3) . . ?
O8 C44 O7 125.1(3) . . ?
O8 C44 C43 117.7(3) . . ?
O7 C44 C43 117.1(3) . . ?
C44 O7 Zn1 117.1(2) . . ?
C44 O8 Zn4 125.9(2) . . ?
C43 N4 Zn1 109.2(2) . . ?
C43 N4 H4A 110(3) . . ?
Zn1 N4 H4A 102(3) . . ?
C43 N4 H4B 108(3) . . ?
Zn1 N4 H4B 121(3) . . ?
H4A N4 H4B 106(4) . . ?
C46 C45 C50 118.6(4) . . ?
C46 C45 C43 123.2(3) . . ?
C50 C45 C43 118.2(3) . . ?
C47 C46 C45 120.8(4) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 120.1(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 119.7(4) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C50 120.4(4) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C45 120.3(4) . . ?
C49 C50 H50 119.8 . . ?
C45 C50 H50 119.8 . . ?
C56 C51 C52 118.6(4) . . ?
C56 C51 C43 122.2(3) . . ?
C52 C51 C43 119.0(3) . . ?
C53 C52 C51 120.2(4) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C52 121.1(4) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C53 C54 C55 119.3(4) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C54 C55 C56 120.0(4) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 120.7(4) . . ?
C51 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
Zn1 C57 H57A 109.5 . . ?
Zn1 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Zn1 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Zn2 C58 H58A 109.5 . . ?
Zn2 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Zn2 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Zn3 C59 H59A 109.5 . . ?
Zn3 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Zn3 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Zn4 C60 H60A 109.5 . . ?
Zn4 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Zn4 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N5 C61 C62 178.8(7) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N6 C63 C64 174.3(13) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 O1 24.2(4) . . . . ?
C9 C1 C2 O1 143.1(3) . . . . ?
C3 C1 C2 O1 -92.5(4) . . . . ?
N1 C1 C2 O2 -160.1(3) . . . . ?
C9 C1 C2 O2 -41.1(4) . . . . ?
C3 C1 C2 O2 83.2(4) . . . . ?
O2 C2 O1 Zn2 -178.3(3) . . . . ?
C1 C2 O1 Zn2 -3.0(4) . . . . ?
O1 C2 O2 Zn1 4.8(6) . . . . ?
C1 C2 O2 Zn1 -170.6(2) . . . . ?
C9 C1 N1 Zn2 -152.6(2) . . . . ?
C3 C1 N1 Zn2 80.0(3) . . . . ?
C2 C1 N1 Zn2 -32.8(3) . . . . ?
N1 C1 C3 C8 -5.6(4) . . . . ?
C9 C1 C3 C8 -129.9(3) . . . . ?
C2 C1 C3 C8 108.5(4) . . . . ?
N1 C1 C3 C4 176.8(3) . . . . ?
C9 C1 C3 C4 52.5(4) . . . . ?
C2 C1 C3 C4 -69.1(4) . . . . ?
C8 C3 C4 C5 1.0(5) . . . . ?
C1 C3 C4 C5 178.7(3) . . . . ?
C3 C4 C5 C6 -1.5(6) . . . . ?
C4 C5 C6 C7 1.0(6) . . . . ?
C5 C6 C7 C8 -0.1(6) . . . . ?
C6 C7 C8 C3 -0.4(6) . . . . ?
C4 C3 C8 C7 0.0(5) . . . . ?
C1 C3 C8 C7 -177.7(3) . . . . ?
N1 C1 C9 C14 73.1(4) . . . . ?
C3 C1 C9 C14 -162.2(3) . . . . ?
C2 C1 C9 C14 -44.1(4) . . . . ?
N1 C1 C9 C10 -100.5(4) . . . . ?
C3 C1 C9 C10 24.2(4) . . . . ?
C2 C1 C9 C10 142.3(3) . . . . ?
C14 C9 C10 C11 1.3(5) . . . . ?
C1 C9 C10 C11 175.0(3) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
C12 C13 C14 C9 0.5(6) . . . . ?
C10 C9 C14 C13 -1.4(5) . . . . ?
C1 C9 C14 C13 -175.3(3) . . . . ?
N2 C15 C16 O4 154.5(3) . . . . ?
C17 C15 C16 O4 32.3(4) . . . . ?
C23 C15 C16 O4 -90.8(4) . . . . ?
N2 C15 C16 O3 -26.5(4) . . . . ?
C17 C15 C16 O3 -148.7(3) . . . . ?
C23 C15 C16 O3 88.3(4) . . . . ?
O4 C16 O3 Zn3 -177.9(3) . . . . ?
C15 C16 O3 Zn3 3.1(4) . . . . ?
O3 C16 O4 Zn2 16.5(5) . . . . ?
C15 C16 O4 Zn2 -164.5(2) . . . . ?
C17 C15 N2 Zn3 153.3(2) . . . . ?
C23 C15 N2 Zn3 -81.7(3) . . . . ?
C16 C15 N2 Zn3 35.6(3) . . . . ?
N2 C15 C17 C22 -42.1(5) . . . . ?
C23 C15 C17 C22 -163.6(4) . . . . ?
C16 C15 C17 C22 74.9(5) . . . . ?
N2 C15 C17 C18 147.6(3) . . . . ?
C23 C15 C17 C18 26.1(5) . . . . ?
C16 C15 C17 C18 -95.4(4) . . . . ?
C22 C17 C18 C19 0.7(6) . . . . ?
C15 C17 C18 C19 171.3(3) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C18 C19 C20 C21 0.0(7) . . . . ?
C19 C20 C21 C22 0.0(8) . . . . ?
C20 C21 C22 C17 0.3(8) . . . . ?
C18 C17 C22 C21 -0.7(7) . . . . ?
C15 C17 C22 C21 -171.6(5) . . . . ?
N2 C15 C23 C24 122.4(4) . . . . ?
C17 C15 C23 C24 -111.9(4) . . . . ?
C16 C15 C23 C24 7.9(5) . . . . ?
N2 C15 C23 C28 -56.6(4) . . . . ?
C17 C15 C23 C28 69.1(4) . . . . ?
C16 C15 C23 C28 -171.1(3) . . . . ?
C28 C23 C24 C25 2.7(6) . . . . ?
C15 C23 C24 C25 -176.3(4) . . . . ?
C23 C24 C25 C26 -0.2(7) . . . . ?
C24 C25 C26 C27 -2.1(7) . . . . ?
C25 C26 C27 C28 1.8(6) . . . . ?
C26 C27 C28 C23 0.8(6) . . . . ?
C24 C23 C28 C27 -3.0(6) . . . . ?
C15 C23 C28 C27 176.1(3) . . . . ?
N3 C29 C30 O6 -159.3(3) . . . . ?
C37 C29 C30 O6 82.7(4) . . . . ?
C31 C29 C30 O6 -39.6(4) . . . . ?
N3 C29 C30 O5 24.4(4) . . . . ?
C37 C29 C30 O5 -93.5(4) . . . . ?
C31 C29 C30 O5 144.1(3) . . . . ?
O6 C30 O5 Zn4 -179.2(3) . . . . ?
C29 C30 O5 Zn4 -3.4(4) . . . . ?
O5 C30 O6 Zn3 11.5(6) . . . . ?
C29 C30 O6 Zn3 -164.4(2) . . . . ?
C37 C29 N3 Zn4 82.6(3) . . . . ?
C31 C29 N3 Zn4 -153.6(2) . . . . ?
C30 C29 N3 Zn4 -32.5(3) . . . . ?
N3 C29 C31 C32 -95.1(4) . . . . ?
C37 C29 C31 C32 27.7(4) . . . . ?
C30 C29 C31 C32 146.6(3) . . . . ?
N3 C29 C31 C36 77.2(4) . . . . ?
C37 C29 C31 C36 -160.0(3) . . . . ?
C30 C29 C31 C36 -41.1(4) . . . . ?
C36 C31 C32 C33 -0.2(5) . . . . ?
C29 C31 C32 C33 172.3(3) . . . . ?
C31 C32 C33 C34 0.3(6) . . . . ?
C32 C33 C34 C35 0.1(6) . . . . ?
C33 C34 C35 C36 -0.6(6) . . . . ?
C34 C35 C36 C31 0.8(6) . . . . ?
C32 C31 C36 C35 -0.4(5) . . . . ?
C29 C31 C36 C35 -172.8(3) . . . . ?
N3 C29 C37 C42 0.2(4) . . . . ?
C31 C29 C37 C42 -122.0(4) . . . . ?
C30 C29 C37 C42 115.9(4) . . . . ?
N3 C29 C37 C38 -179.8(3) . . . . ?
C31 C29 C37 C38 58.0(4) . . . . ?
C30 C29 C37 C38 -64.1(4) . . . . ?
C42 C37 C38 C39 1.7(6) . . . . ?
C29 C37 C38 C39 -178.3(4) . . . . ?
C37 C38 C39 C40 -0.4(6) . . . . ?
C38 C39 C40 C41 -1.0(6) . . . . ?
C39 C40 C41 C42 1.2(6) . . . . ?
C40 C41 C42 C37 0.2(6) . . . . ?
C38 C37 C42 C41 -1.6(5) . . . . ?
C29 C37 C42 C41 178.4(3) . . . . ?
N4 C43 C44 O8 155.4(3) . . . . ?
C51 C43 C44 O8 35.6(4) . . . . ?
C45 C43 C44 O8 -89.2(4) . . . . ?
N4 C43 C44 O7 -28.9(4) . . . . ?
C51 C43 C44 O7 -148.8(3) . . . . ?
C45 C43 C44 O7 86.5(4) . . . . ?
O8 C44 O7 Zn1 -178.8(3) . . . . ?
C43 C44 O7 Zn1 5.8(4) . . . . ?
O7 C44 O8 Zn4 -2.9(5) . . . . ?
C43 C44 O8 Zn4 172.4(2) . . . . ?
C51 C43 N4 Zn1 159.9(2) . . . . ?
C45 C43 N4 Zn1 -75.3(3) . . . . ?
C44 C43 N4 Zn1 36.9(3) . . . . ?
N4 C43 C45 C46 -2.1(5) . . . . ?
C51 C43 C45 C46 120.0(4) . . . . ?
C44 C43 C45 C46 -115.0(4) . . . . ?
N4 C43 C45 C50 176.3(3) . . . . ?
C51 C43 C45 C50 -61.6(4) . . . . ?
C44 C43 C45 C50 63.4(4) . . . . ?
C50 C45 C46 C47 -0.4(6) . . . . ?
C43 C45 C46 C47 178.0(4) . . . . ?
C45 C46 C47 C48 1.2(7) . . . . ?
C46 C47 C48 C49 -1.2(7) . . . . ?
C47 C48 C49 C50 0.4(7) . . . . ?
C48 C49 C50 C45 0.5(6) . . . . ?
C46 C45 C50 C49 -0.5(6) . . . . ?
C43 C45 C50 C49 -179.0(4) . . . . ?
N4 C43 C51 C56 104.0(4) . . . . ?
C45 C43 C51 C56 -18.2(5) . . . . ?
C44 C43 C51 C56 -138.1(3) . . . . ?
N4 C43 C51 C52 -70.6(4) . . . . ?
C45 C43 C51 C52 167.2(3) . . . . ?
C44 C43 C51 C52 47.3(4) . . . . ?
C56 C51 C52 C53 -0.5(6) . . . . ?
C43 C51 C52 C53 174.3(4) . . . . ?
C51 C52 C53 C54 0.0(6) . . . . ?
C52 C53 C54 C55 0.2(6) . . . . ?
C53 C54 C55 C56 0.1(6) . . . . ?
C52 C51 C56 C55 0.9(5) . . . . ?
C43 C51 C56 C55 -173.8(3) . . . . ?
C54 C55 C56 C51 -0.7(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B O3 0.835(18) 2.25(3) 3.002(4) 150(4) .
N2 H2A O5 0.820(19) 2.12(3) 2.878(4) 154(4) .
N2 H2B N5 0.832(19) 2.37(2) 3.153(6) 158(4) .
N3 H3B O7 0.838(18) 2.10(3) 2.874(4) 152(4) .
N4 H4A O1 0.821(19) 2.31(3) 3.042(4) 149(4) .

_refine_diff_density_max         1.076
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.101

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1516752'
_audit_update_record             
;
2016-11-11 deposited with the CCDC.
2016-12-19 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         'C84 H56 F12 N4 O8 Zn4'
_chemical_formula_sum            'C84 H64 F12 N4 O8 Zn4'
_chemical_formula_weight         1746.87

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'
F F 0.0171 0.0103 '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      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -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. 
;

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

_cell_length_a                   18.401(5)
_cell_length_b                   18.401(5)
_cell_length_c                   11.347(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3842(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6944
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      25.14

_exptl_crystal_description       'long block'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.322
_shelx_estimated_absorpt_T_min   0.504
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16703
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.565
_diffrn_reflns_theta_max         26.543
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3988
_reflns_number_gt                3856
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_refine_special_details          
'Refined as a 4-component inversion twin., 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)+(0.0959P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Twinning involves inversion, so Flack parameter cannot be determined 
;
_refine_ls_abs_structure_Flack   0.472(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3988
_refine_ls_number_parameters     256
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1330
_refine_ls_wR_factor_gt          0.1313
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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 0.66355(6) 0.07315(5) 0.35977(8) 0.0290(2) Uani 1 1 d . . . . .
O1 O 0.5184(3) 0.1294(3) 0.2266(5) 0.0310(12) Uani 1 1 d . . . . .
O2 O 0.5684(4) 0.1172(4) 0.4039(5) 0.0335(13) Uani 1 1 d . . . . .
C2 C 0.5191(4) 0.1374(4) 0.3404(9) 0.0330(19) Uani 1 1 d . . . . .
C1 C 0.4552(5) 0.1804(5) 0.3943(8) 0.0314(18) Uani 1 1 d . . . . .
N1 N 0.3914(4) 0.1759(4) 0.3142(7) 0.0299(15) Uani 1 1 d . . . . .
H1A H 0.3642 0.2170 0.3206 0.036 Uiso 1 1 calc R U . . .
H1B H 0.3631 0.1374 0.3348 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4336(6) 0.1512(6) 0.5139(7) 0.041(2) Uani 1 1 d . . . . .
C4 C 0.4325(7) 0.0772(8) 0.5298(9) 0.055(3) Uani 1 1 d . . . . .
H4 H 0.4506 0.0461 0.4697 0.066 Uiso 1 1 calc R U . . .
C5 C 0.4046(8) 0.0469(12) 0.6351(15) 0.087(5) Uani 1 1 d . . . . .
H5 H 0.4052 -0.0042 0.6467 0.104 Uiso 1 1 calc R U . . .
C6 C 0.3776(11) 0.0904(18) 0.7172(16) 0.125(12) Uani 1 1 d . . . . .
H6 H 0.3567 0.0699 0.7862 0.150 Uiso 1 1 calc R U . . .
C7 C 0.3795(9) 0.1621(18) 0.7047(11) 0.098(7) Uani 1 1 d . . . . .
H7 H 0.3620 0.1915 0.7674 0.118 Uiso 1 1 calc R U . . .
C8 C 0.4064(8) 0.1971(10) 0.6011(10) 0.067(4) Uani 1 1 d . . . . .
H8 H 0.4059 0.2484 0.5923 0.080 Uiso 1 1 calc R U . . .
C9 C 0.4844(5) 0.2594(5) 0.3976(9) 0.039(2) Uani 1 1 d . . . . .
C10 C 0.5389(7) 0.2771(7) 0.4747(13) 0.057(3) Uani 1 1 d . . . . .
H10 H 0.5563 0.2415 0.5285 0.069 Uiso 1 1 calc R U . . .
C11 C 0.5683(8) 0.3446(9) 0.4752(16) 0.074(4) Uani 1 1 d . . . . .
H11 H 0.6067 0.3551 0.5287 0.089 Uiso 1 1 calc R U . . .
C12 C 0.5441(9) 0.3986(9) 0.4001(19) 0.077(5) Uani 1 1 d . . . . .
H12 H 0.5642 0.4461 0.4029 0.092 Uiso 1 1 calc R U . . .
C13 C 0.4904(9) 0.3818(7) 0.3217(13) 0.063(4) Uani 1 1 d . . . . .
H13 H 0.4728 0.4178 0.2689 0.076 Uiso 1 1 calc R U . . .
C14 C 0.4615(7) 0.3122(6) 0.3191(11) 0.048(3) Uani 1 1 d . . . . .
H14 H 0.4253 0.3006 0.2624 0.058 Uiso 1 1 calc R U . . .
C15 C 0.7415(5) 0.0634(6) 0.4772(10) 0.040(2) Uani 1 1 d . . . . .
C16 C 0.7817(6) 0.1206(6) 0.5265(12) 0.047(2) Uani 1 1 d . . . . .
C17 C 0.8390(11) 0.1105(9) 0.6029(19) 0.095(7) Uani 1 1 d . . . . .
H17 H 0.8676 0.1504 0.6290 0.115 Uiso 1 1 calc R U . . .
C18 C 0.8538(15) 0.0404(10) 0.640(3) 0.132(11) Uani 1 1 d . . . . .
H18 H 0.8914 0.0315 0.6958 0.158 Uiso 1 1 calc R U . . .
C19 C 0.8131(12) -0.0162(9) 0.596(2) 0.100(7) Uani 1 1 d . . . . .
H19 H 0.8228 -0.0641 0.6231 0.119 Uiso 1 1 calc R U . . .
C20 C 0.7602(8) -0.0064(6) 0.5162(14) 0.060(4) Uani 1 1 d . . . . .
H20 H 0.7351 -0.0474 0.4856 0.072 Uiso 1 1 calc R U . . .
C21 C 0.7651(6) 0.1967(7) 0.4924(13) 0.055(3) Uani 1 1 d D . . . .
F1 F 0.7010(5) 0.2148(6) 0.514(2) 0.134(7) Uani 1 1 d D . . . .
F2 F 0.7684(11) 0.2057(6) 0.3763(9) 0.157(8) Uani 1 1 d D . . . .
F3 F 0.8078(6) 0.2459(5) 0.5308(11) 0.085(3) Uani 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C15 1.966(10) . ?
Zn1 O2 1.993(7) . ?
Zn1 O1 2.049(6) 7 ?
Zn1 N1 2.091(8) 7 ?
Zn1 Zn1 5.2862(19) 8_545 ?
Zn1 Zn1 6.594(3) 2_655 ?
O1 C2 1.300(11) . ?
O1 Zn1 2.048(6) 8_545 ?
O2 C2 1.218(11) . ?
C2 C1 1.543(12) . ?
C1 N1 1.487(11) . ?
C1 C3 1.513(12) . ?
C1 C9 1.550(13) . ?
N1 Zn1 2.091(8) 8_545 ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
C3 C4 1.374(18) . ?
C3 C8 1.395(16) . ?
C4 C5 1.414(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.32(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.33(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.43(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.369(16) . ?
C9 C14 1.385(17) . ?
C10 C11 1.36(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.38(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.36(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(17) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.401(16) . ?
C15 C16 1.403(16) . ?
C16 C17 1.378(19) . ?
C16 C21 1.485(17) . ?
C17 C18 1.38(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.38(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.34(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 F1 1.249(15) . ?
C21 F3 1.276(13) . ?
C21 F2 1.329(18) . ?

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
C15 Zn1 O2 120.5(3) . . ?
C15 Zn1 O1 118.2(4) . 7 ?
O2 Zn1 O1 100.7(3) . 7 ?
C15 Zn1 N1 126.1(4) . 7 ?
O2 Zn1 N1 101.9(3) . 7 ?
O1 Zn1 N1 80.7(3) 7 7 ?
C15 Zn1 Zn1 161.7(3) . 8_545 ?
O2 Zn1 Zn1 42.85(17) . 8_545 ?
O1 Zn1 Zn1 77.32(18) 7 8_545 ?
N1 Zn1 Zn1 63.0(2) 7 8_545 ?
C15 Zn1 Zn1 129.0(3) . 2_655 ?
O2 Zn1 Zn1 50.5(2) . 2_655 ?
O1 Zn1 Zn1 51.96(18) 7 2_655 ?
N1 Zn1 Zn1 103.1(2) 7 2_655 ?
Zn1 Zn1 Zn1 51.416(9) 8_545 2_655 ?
C2 O1 Zn1 116.6(6) . 8_545 ?
C2 O2 Zn1 129.1(6) . . ?
O2 C2 O1 124.0(8) . . ?
O2 C2 C1 119.3(8) . . ?
O1 C2 C1 116.5(8) . . ?
N1 C1 C3 108.8(7) . . ?
N1 C1 C2 109.3(7) . . ?
C3 C1 C2 111.9(8) . . ?
N1 C1 C9 110.0(7) . . ?
C3 C1 C9 113.7(8) . . ?
C2 C1 C9 103.0(7) . . ?
C1 N1 Zn1 109.7(5) . 8_545 ?
C1 N1 H1A 109.7 . . ?
Zn1 N1 H1A 109.7 8_545 . ?
C1 N1 H1B 109.7 . . ?
Zn1 N1 H1B 109.7 8_545 . ?
H1A N1 H1B 108.2 . . ?
C4 C3 C8 120.1(11) . . ?
C4 C3 C1 118.3(9) . . ?
C8 C3 C1 121.0(11) . . ?
C3 C4 C5 120.5(14) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 121.0(15) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 123.0(18) . . ?
C6 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C3 C8 C7 115.8(18) . . ?
C3 C8 H8 122.1 . . ?
C7 C8 H8 122.1 . . ?
C10 C9 C14 117.8(11) . . ?
C10 C9 C1 119.5(10) . . ?
C14 C9 C1 122.5(10) . . ?
C11 C10 C9 120.9(14) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 121.7(15) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 118.2(13) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C14 120.1(16) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 121.2(14) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C20 C15 C16 115.6(10) . . ?
C20 C15 Zn1 118.5(8) . . ?
C16 C15 Zn1 125.9(9) . . ?
C17 C16 C15 123.6(12) . . ?
C17 C16 C21 116.7(11) . . ?
C15 C16 C21 119.7(10) . . ?
C16 C17 C18 117.9(13) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 H17 121.0 . . ?
C19 C18 C17 119.1(15) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 122.5(15) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C19 C20 C15 121.0(12) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
F1 C21 F3 109.1(13) . . ?
F1 C21 F2 101.6(15) . . ?
F3 C21 F2 102.8(12) . . ?
F1 C21 C16 113.2(11) . . ?
F3 C21 C16 117.0(11) . . ?
F2 C21 C16 111.6(12) . . ?

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
Zn1 O2 C2 O1 4.4(12) . . . . ?
Zn1 O2 C2 C1 -170.9(6) . . . . ?
Zn1 O1 C2 O2 177.1(7) 8_545 . . . ?
Zn1 O1 C2 C1 -7.5(9) 8_545 . . . ?
O2 C2 C1 N1 -159.7(7) . . . . ?
O1 C2 C1 N1 24.6(10) . . . . ?
O2 C2 C1 C3 -39.1(11) . . . . ?
O1 C2 C1 C3 145.2(8) . . . . ?
O2 C2 C1 C9 83.4(10) . . . . ?
O1 C2 C1 C9 -92.2(9) . . . . ?
C3 C1 N1 Zn1 -151.2(6) . . . 8_545 ?
C2 C1 N1 Zn1 -28.8(8) . . . 8_545 ?
C9 C1 N1 Zn1 83.6(7) . . . 8_545 ?
N1 C1 C3 C4 80.4(11) . . . . ?
C2 C1 C3 C4 -40.5(12) . . . . ?
C9 C1 C3 C4 -156.7(10) . . . . ?
N1 C1 C3 C8 -91.3(12) . . . . ?
C2 C1 C3 C8 147.8(11) . . . . ?
C9 C1 C3 C8 31.6(14) . . . . ?
C8 C3 C4 C5 -0.7(19) . . . . ?
C1 C3 C4 C5 -172.5(11) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C4 C5 C6 C7 -3(3) . . . . ?
C5 C6 C7 C8 3(3) . . . . ?
C4 C3 C8 C7 0.8(19) . . . . ?
C1 C3 C8 C7 172.4(11) . . . . ?
C6 C7 C8 C3 -2(2) . . . . ?
N1 C1 C9 C10 173.9(9) . . . . ?
C3 C1 C9 C10 51.6(13) . . . . ?
C2 C1 C9 C10 -69.7(11) . . . . ?
N1 C1 C9 C14 -11.2(12) . . . . ?
C3 C1 C9 C14 -133.5(10) . . . . ?
C2 C1 C9 C14 105.2(10) . . . . ?
C14 C9 C10 C11 1.2(18) . . . . ?
C1 C9 C10 C11 176.4(11) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C10 C11 C12 C13 -2(2) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C10 C9 C14 C13 -2.8(17) . . . . ?
C1 C9 C14 C13 -177.8(10) . . . . ?
C12 C13 C14 C9 2.1(19) . . . . ?
C20 C15 C16 C17 4(2) . . . . ?
Zn1 C15 C16 C17 -175.6(15) . . . . ?
C20 C15 C16 C21 -179.0(13) . . . . ?
Zn1 C15 C16 C21 1.5(17) . . . . ?
C15 C16 C17 C18 -6(3) . . . . ?
C21 C16 C17 C18 177(2) . . . . ?
C16 C17 C18 C19 3(4) . . . . ?
C17 C18 C19 C20 1(5) . . . . ?
C18 C19 C20 C15 -3(4) . . . . ?
C16 C15 C20 C19 0(2) . . . . ?
Zn1 C15 C20 C19 179.9(17) . . . . ?
C17 C16 C21 F1 -124.1(19) . . . . ?
C15 C16 C21 F1 59(2) . . . . ?
C17 C16 C21 F3 4(2) . . . . ?
C15 C16 C21 F3 -173.2(13) . . . . ?
C17 C16 C21 F2 122.0(18) . . . . ?
C15 C16 C21 F2 -55.3(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B O1 0.91 2.30 2.959(9) 128.9 8_545

_refine_diff_density_max         1.536
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.138

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

data_4_4tol_1_59H2O
_database_code_depnum_ccdc_archive 'CCDC 1516753'
_audit_update_record             
;
2016-11-11 deposited with the CCDC.
2016-12-19 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         'C66 H40 F12 N4 O8 Zn4, 4(C7 H8), 1.59(H2 O)'
_chemical_formula_sum            'C94 H75.18 F12 N4 O9.59 Zn4'
_chemical_formula_weight         1903.68

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -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. 
;

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

_cell_length_a                   13.5944(5)
_cell_length_b                   13.5944(5)
_cell_length_c                   22.3469(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4129.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10850
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      28.95

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.239
_shelx_estimated_absorpt_T_min   0.637
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_process_details   'SADABS v2012/1, Sheldrick, G.M., (2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24843
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.753
_diffrn_reflns_theta_max         30.590
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6188
_reflns_number_gt                5685
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_max     0.951
_reflns_Friedel_fraction_full    0.994

_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 APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0507P)²+0.2099P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2505 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.030(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6188
_refine_ls_number_parameters     291
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0820
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.72365(2) 0.58512(2) 0.55466(2) 0.02769(9) Uani 1 1 d . . . . .
C1 C 0.62245(19) 0.28448(19) 0.57553(11) 0.0255(5) Uani 1 1 d . . . . .
C2 C 0.64427(19) 0.38708(18) 0.54692(11) 0.0265(5) Uani 1 1 d . . . . .
O1 O 0.63921(15) 0.39406(15) 0.49056(9) 0.0310(4) Uani 1 1 d . . . . .
O2 O 0.67162(16) 0.45403(14) 0.58138(9) 0.0317(4) Uani 1 1 d . . . . .
N1 N 0.56034(17) 0.22910(17) 0.53188(10) 0.0264(4) Uani 1 1 d D . . . .
H1A H 0.565(2) 0.1697(18) 0.5395(17) 0.032 Uiso 1 1 d D U . . .
H1B H 0.5035(18) 0.246(3) 0.5360(17) 0.032 Uiso 1 1 d D U . . .
C3 C 0.7237(2) 0.2369(2) 0.58223(13) 0.0313(5) Uani 1 1 d . . . . .
C4 C 0.7876(2) 0.2731(3) 0.62611(17) 0.0438(7) Uani 1 1 d . . . . .
H4 H 0.7671 0.3256 0.6513 0.053 Uiso 1 1 calc R U . . .
C5 C 0.8804(3) 0.2329(4) 0.6331(2) 0.0622(11) Uani 1 1 d . . . . .
H5 H 0.9244 0.2597 0.6619 0.075 Uiso 1 1 calc R U . . .
C6 C 0.9093(3) 0.1540(4) 0.5985(3) 0.0744(14) Uani 1 1 d . . . . .
H6 H 0.9717 0.1244 0.6047 0.089 Uiso 1 1 calc R U . . .
C7 C 0.8480(3) 0.1185(3) 0.5552(3) 0.0660(11) Uani 1 1 d . . . . .
H7 H 0.8685 0.0647 0.5311 0.079 Uiso 1 1 calc R U . . .
C8 C 0.7553(2) 0.1604(3) 0.54599(18) 0.0451(8) Uani 1 1 d . . . . .
H8 H 0.7141 0.1364 0.5149 0.054 Uiso 1 1 calc R U . . .
C9 C 0.5661(2) 0.2908(2) 0.63485(12) 0.0300(5) Uani 1 1 d . . . . .
C10 C 0.5766(3) 0.2177(3) 0.67752(15) 0.0426(7) Uani 1 1 d . . . . .
H10 H 0.6244 0.1675 0.6721 0.051 Uiso 1 1 calc R U . . .
C11 C 0.5173(4) 0.2175(3) 0.72832(17) 0.0575(11) Uani 1 1 d . . . . .
H11 H 0.5253 0.1670 0.7573 0.069 Uiso 1 1 calc R U . . .
C12 C 0.4479(3) 0.2887(4) 0.73707(18) 0.0593(11) Uani 1 1 d . . . . .
H12 H 0.4073 0.2871 0.7716 0.071 Uiso 1 1 calc R U . . .
C13 C 0.4371(3) 0.3636(3) 0.69508(17) 0.0505(9) Uani 1 1 d . . . . .
H13 H 0.3898 0.4140 0.7012 0.061 Uiso 1 1 calc R U . . .
C14 C 0.4961(2) 0.3640(2) 0.64411(14) 0.0367(6) Uani 1 1 d . . . . .
H14 H 0.4885 0.4148 0.6153 0.044 Uiso 1 1 calc R U . . .
C15 C 0.7915(2) 0.6591(2) 0.61790(12) 0.0303(5) Uani 1 1 d . . . . .
C16 C 0.7872(3) 0.7603(2) 0.62243(16) 0.0442(7) Uani 1 1 d . . . . .
F1 F 0.7363(2) 0.80947(18) 0.57981(13) 0.0775(9) Uani 1 1 d . . . . .
C17 C 0.8311(3) 0.8172(3) 0.66673(19) 0.0529(9) Uani 1 1 d . . . . .
H17 H 0.8265 0.8869 0.6670 0.063 Uiso 1 1 calc R U . . .
C18 C 0.8819(3) 0.7658(3) 0.71038(17) 0.0485(9) Uani 1 1 d . . . . .
F2 F 0.9259(2) 0.8181(2) 0.75427(13) 0.0757(9) Uani 1 1 d . . . . .
C19 C 0.8903(2) 0.6666(3) 0.71051(14) 0.0439(8) Uani 1 1 d . . . . .
H19 H 0.9252 0.6326 0.7410 0.053 Uiso 1 1 calc R U . . .
C20 C 0.8448(2) 0.6171(2) 0.66334(13) 0.0335(6) Uani 1 1 d . . . . .
F3 F 0.85527(18) 0.51707(15) 0.66308(10) 0.0508(5) Uani 1 1 d . . . . .
C21 C 0.5466(3) 0.9807(3) 0.4577(2) 0.0544(9) Uani 1 1 d . . . . .
H21 H 0.5790 0.9676 0.4208 0.065 Uiso 1 1 calc R U . . .
C22 C 0.5935(3) 0.9607(3) 0.5112(2) 0.0506(9) Uani 1 1 d . . . . .
H22 H 0.6579 0.9335 0.5108 0.061 Uiso 1 1 calc R U . . .
C23 C 0.5484(3) 0.9799(3) 0.5651(2) 0.0535(9) Uani 1 1 d . . . . .
H23 H 0.5812 0.9664 0.6017 0.064 Uiso 0.5 1 calc R U P A 1
C24 C 0.5889(7) 0.9634(7) 0.6257(4) 0.061(2) Uani 0.5 1 d . . P B 2
H24A H 0.5404 0.9837 0.6557 0.091 Uiso 0.5 1 calc R U P B 2
H24B H 0.6039 0.8934 0.6309 0.091 Uiso 0.5 1 calc R U P B 2
H24C H 0.6491 1.0021 0.6307 0.091 Uiso 0.5 1 calc R U P B 2
O3 O 0.8332(4) 0.9603(4) 0.6329(3) 0.0362(17) Uiso 0.397(9) 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C15 1.965(3) . ?
Zn1 O2 2.008(2) . ?
Zn1 O1 2.0304(19) 4_656 ?
Zn1 N1 2.065(2) 4_656 ?
Zn1 Zn1 5.2090(5) 4_656 ?
Zn1 Zn1 6.5064(7) 2_665 ?
C1 N1 1.494(3) . ?
C1 C3 1.528(4) . ?
C1 C9 1.534(4) . ?
C1 C2 1.563(4) . ?
C2 O2 1.249(3) . ?
C2 O1 1.265(3) . ?
N1 H1A 0.83(2) . ?
N1 H1B 0.81(2) . ?
C3 C8 1.387(5) . ?
C3 C4 1.399(4) . ?
C4 C5 1.383(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.364(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.384(4) . ?
C9 C14 1.392(4) . ?
C10 C11 1.392(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.366(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.372(4) . ?
C15 C16 1.381(4) . ?
C16 F1 1.354(4) . ?
C16 C17 1.390(5) . ?
C17 C18 1.384(6) . ?
C17 H17 0.9500 . ?
C18 F2 1.351(4) . ?
C18 C19 1.353(6) . ?
C19 C20 1.395(4) . ?
C19 H19 0.9500 . ?
C20 F3 1.368(4) . ?
C21 C21 1.373(8) 2_675 ?
C21 C22 1.383(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(6) . ?
C22 H22 0.9500 . ?
C23 C23 1.424(9) 2_675 ?
C23 C24 1.480(10) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 Zn1 O2 113.94(10) . . ?
C15 Zn1 O1 122.85(10) . 4_656 ?
O2 Zn1 O1 101.06(9) . 4_656 ?
C15 Zn1 N1 127.66(11) . 4_656 ?
O2 Zn1 N1 104.08(9) . 4_656 ?
O1 Zn1 N1 80.69(8) 4_656 4_656 ?
C15 Zn1 Zn1 122.04(9) . 4_656 ?
O2 Zn1 Zn1 100.17(6) . 4_656 ?
O1 Zn1 Zn1 1.93(6) 4_656 4_656 ?
N1 Zn1 Zn1 82.56(6) 4_656 4_656 ?
C15 Zn1 Zn1 128.38(8) . 2_665 ?
O2 Zn1 Zn1 49.85(6) . 2_665 ?
O1 Zn1 Zn1 52.57(6) 4_656 2_665 ?
N1 Zn1 Zn1 103.45(6) 4_656 2_665 ?
Zn1 Zn1 Zn1 51.352(3) 4_656 2_665 ?
N1 C1 C3 111.1(2) . . ?
N1 C1 C9 108.1(2) . . ?
C3 C1 C9 112.9(2) . . ?
N1 C1 C2 106.9(2) . . ?
C3 C1 C2 104.3(2) . . ?
C9 C1 C2 113.5(2) . . ?
O2 C2 O1 125.1(2) . . ?
O2 C2 C1 117.0(2) . . ?
O1 C2 C1 117.6(2) . . ?
C2 O1 Zn1 117.14(17) . 3_566 ?
C2 O2 Zn1 124.62(18) . . ?
C1 N1 Zn1 111.26(16) . 3_566 ?
C1 N1 H1A 108(3) . . ?
Zn1 N1 H1A 119(3) 3_566 . ?
C1 N1 H1B 109(3) . . ?
Zn1 N1 H1B 100(3) 3_566 . ?
H1A N1 H1B 109(3) . . ?
C8 C3 C4 118.7(3) . . ?
C8 C3 C1 122.7(3) . . ?
C4 C3 C1 118.6(3) . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.7(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C7 119.9(4) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C14 118.7(3) . . ?
C10 C9 C1 120.2(3) . . ?
C14 C9 C1 120.7(3) . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 119.5(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C13 120.8(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C20 C15 C16 112.5(3) . . ?
C20 C15 Zn1 124.6(2) . . ?
C16 C15 Zn1 122.9(2) . . ?
F1 C16 C15 117.5(3) . . ?
F1 C16 C17 116.5(3) . . ?
C15 C16 C17 126.0(4) . . ?
C18 C17 C16 115.8(3) . . ?
C18 C17 H17 122.1 . . ?
C16 C17 H17 122.1 . . ?
F2 C18 C19 119.0(4) . . ?
F2 C18 C17 117.8(4) . . ?
C19 C18 C17 123.1(3) . . ?
C18 C19 C20 116.2(3) . . ?
C18 C19 H19 121.9 . . ?
C20 C19 H19 121.9 . . ?
F3 C20 C15 117.8(3) . . ?
F3 C20 C19 115.9(3) . . ?
C15 C20 C19 126.4(3) . . ?
C21 C21 C22 120.1(2) 2_675 . ?
C21 C21 H21 120.0 2_675 . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C23 119.0(3) . 2_675 ?
C22 C23 C24 127.3(6) . . ?
C23 C23 C24 113.7(5) 2_675 . ?
C22 C23 H23 120.5 . . ?
C23 C23 H23 120.5 2_675 . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 O2 161.1(2) . . . . ?
C3 C1 C2 O2 -81.2(3) . . . . ?
C9 C1 C2 O2 42.1(3) . . . . ?
N1 C1 C2 O1 -23.5(3) . . . . ?
C3 C1 C2 O1 94.3(3) . . . . ?
C9 C1 C2 O1 -142.5(2) . . . . ?
O2 C2 O1 Zn1 -176.7(2) . . . 3_566 ?
C1 C2 O1 Zn1 8.3(3) . . . 3_566 ?
O1 C2 O2 Zn1 -4.8(4) . . . . ?
C1 C2 O2 Zn1 170.19(17) . . . . ?
C3 C1 N1 Zn1 -86.4(2) . . . 3_566 ?
C9 C1 N1 Zn1 149.19(17) . . . 3_566 ?
C2 C1 N1 Zn1 26.7(2) . . . 3_566 ?
N1 C1 C3 C8 7.8(4) . . . . ?
C9 C1 C3 C8 129.4(3) . . . . ?
C2 C1 C3 C8 -107.0(3) . . . . ?
N1 C1 C3 C4 -173.3(3) . . . . ?
C9 C1 C3 C4 -51.7(4) . . . . ?
C2 C1 C3 C4 72.0(3) . . . . ?
C8 C3 C4 C5 -0.1(5) . . . . ?
C1 C3 C4 C5 -179.2(4) . . . . ?
C3 C4 C5 C6 -2.7(7) . . . . ?
C4 C5 C6 C7 3.2(8) . . . . ?
C5 C6 C7 C8 -0.9(8) . . . . ?
C4 C3 C8 C7 2.4(5) . . . . ?
C1 C3 C8 C7 -178.6(4) . . . . ?
C6 C7 C8 C3 -2.0(7) . . . . ?
N1 C1 C9 C10 89.3(3) . . . . ?
C3 C1 C9 C10 -34.0(4) . . . . ?
C2 C1 C9 C10 -152.4(3) . . . . ?
N1 C1 C9 C14 -83.9(3) . . . . ?
C3 C1 C9 C14 152.9(3) . . . . ?
C2 C1 C9 C14 34.4(3) . . . . ?
C14 C9 C10 C11 0.6(5) . . . . ?
C1 C9 C10 C11 -172.7(3) . . . . ?
C9 C10 C11 C12 0.1(6) . . . . ?
C10 C11 C12 C13 -1.0(7) . . . . ?
C11 C12 C13 C14 1.1(6) . . . . ?
C10 C9 C14 C13 -0.4(5) . . . . ?
C1 C9 C14 C13 172.8(3) . . . . ?
C12 C13 C14 C9 -0.4(5) . . . . ?
C20 C15 C16 F1 -180.0(3) . . . . ?
Zn1 C15 C16 F1 -2.2(5) . . . . ?
C20 C15 C16 C17 0.5(5) . . . . ?
Zn1 C15 C16 C17 178.2(3) . . . . ?
F1 C16 C17 C18 179.2(4) . . . . ?
C15 C16 C17 C18 -1.2(6) . . . . ?
C16 C17 C18 F2 179.9(3) . . . . ?
C16 C17 C18 C19 0.8(6) . . . . ?
F2 C18 C19 C20 -178.8(3) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C16 C15 C20 F3 -179.1(3) . . . . ?
Zn1 C15 C20 F3 3.2(4) . . . . ?
C16 C15 C20 C19 0.8(5) . . . . ?
Zn1 C15 C20 C19 -176.9(2) . . . . ?
C18 C19 C20 F3 178.7(3) . . . . ?
C18 C19 C20 C15 -1.2(5) . . . . ?
C21 C21 C22 C23 -0.5(7) 2_675 . . . ?
C21 C22 C23 C23 0.4(6) . . . 2_675 ?
C21 C22 C23 C24 -179.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B O1 0.81(2) 2.24(3) 2.927(3) 143(3) 3_566
C17 H17 O3 0.95 1.26 2.088(7) 141.4 .
O3 H17 F2 1.26 2.55 3.561(6) 135.7 .
C19 H19 F3 0.95 2.49 3.323(4) 146.8 7_566

_refine_diff_density_max         0.595
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.065

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
####################################################################### 
# 
# 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_2-CF3C6H4_3B_MeCN
_database_code_depnum_ccdc_archive 'CCDC 1516754'
_audit_update_record             
;
2016-11-11 deposited with the CCDC.
2016-12-19 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         'C23 H15 B F9 N, C2 H3 N'
_chemical_formula_sum            'C25 H18 B F9 N2'
_chemical_formula_weight         528.22

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.3027(5)
_cell_length_b                   18.1466(10)
_cell_length_c                   14.1566(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.8366(10)
_cell_angle_gamma                90
_cell_volume                     2381.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5600
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.81

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    0.136
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27132
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.829
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6939
_reflns_number_gt                4851
_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 APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_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)+(0.0393P)²+0.4449P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         6939
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
B1 B 0.85048(15) 0.54410(8) 0.79556(10) 0.0221(3) Uani 1 1 d . . . . .
C1 C 0.84151(14) 0.45360(7) 0.80530(9) 0.0229(3) Uani 1 1 d . . . . .
C2 C 0.72201(14) 0.40675(7) 0.78193(9) 0.0265(3) Uani 1 1 d . . . . .
C3 C 0.72951(17) 0.33059(8) 0.79748(10) 0.0336(3) Uani 1 1 d . . . . .
H3 H 0.6471 0.3009 0.7812 0.040 Uiso 1 1 calc R U . . .
C4 C 0.85503(18) 0.29824(8) 0.83617(11) 0.0356(3) Uani 1 1 d . . . . .
H4 H 0.8598 0.2465 0.8462 0.043 Uiso 1 1 calc R U . . .
C5 C 0.97353(16) 0.34204(8) 0.86009(10) 0.0322(3) Uani 1 1 d . . . . .
H5 H 1.0606 0.3205 0.8871 0.039 Uiso 1 1 calc R U . . .
C6 C 0.96573(15) 0.41747(7) 0.84477(9) 0.0268(3) Uani 1 1 d . . . . .
H6 H 1.0491 0.4463 0.8620 0.032 Uiso 1 1 calc R U . . .
C7 C 0.58067(15) 0.43451(8) 0.73668(11) 0.0336(3) Uani 1 1 d . . . . .
F1 F 0.47020(10) 0.38867(6) 0.74780(8) 0.0542(3) Uani 1 1 d . . . . .
F2 F 0.58285(10) 0.44284(5) 0.64131(6) 0.0443(2) Uani 1 1 d . . . . .
F3 F 0.54040(8) 0.50000(5) 0.76897(6) 0.0373(2) Uani 1 1 d . . . . .
C8 C 0.76195(13) 0.58692(7) 0.87509(9) 0.0238(3) Uani 1 1 d . . . . .
C9 C 0.71943(13) 0.66201(7) 0.87569(10) 0.0276(3) Uani 1 1 d . . . . .
C10 C 0.64590(16) 0.69118(8) 0.94932(12) 0.0366(3) Uani 1 1 d . . . . .
H10 H 0.6167 0.7414 0.9467 0.044 Uiso 1 1 calc R U . . .
C11 C 0.61497(17) 0.64861(9) 1.02557(12) 0.0409(4) Uani 1 1 d . . . . .
H11 H 0.5654 0.6691 1.0754 0.049 Uiso 1 1 calc R U . . .
C12 C 0.65724(16) 0.57562(9) 1.02837(11) 0.0371(3) Uani 1 1 d . . . . .
H12 H 0.6381 0.5455 1.0808 0.044 Uiso 1 1 calc R U . . .
C13 C 0.72767(15) 0.54644(8) 0.95443(10) 0.0297(3) Uani 1 1 d . . . . .
H13 H 0.7543 0.4959 0.9577 0.036 Uiso 1 1 calc R U . . .
C14 C 0.74149(15) 0.71488(8) 0.79699(12) 0.0342(3) Uani 1 1 d . . . . .
F4 F 0.63079(10) 0.71332(5) 0.72812(7) 0.0457(2) Uani 1 1 d . . . . .
F5 F 0.74992(11) 0.78527(5) 0.82683(8) 0.0507(3) Uani 1 1 d . . . . .
F6 F 0.86147(9) 0.70343(4) 0.75236(7) 0.0380(2) Uani 1 1 d . . . . .
C15 C 1.01906(13) 0.57195(7) 0.80084(9) 0.0225(3) Uani 1 1 d . . . . .
C16 C 1.11652(14) 0.57104(7) 0.72961(9) 0.0260(3) Uani 1 1 d . . . . .
C17 C 1.25735(15) 0.59760(8) 0.74590(11) 0.0345(3) Uani 1 1 d . . . . .
H17 H 1.3184 0.5984 0.6954 0.041 Uiso 1 1 calc R U . . .
C18 C 1.30890(15) 0.62271(8) 0.83417(12) 0.0373(3) Uani 1 1 d . . . . .
H18 H 1.4049 0.6406 0.8448 0.045 Uiso 1 1 calc R U . . .
C19 C 1.21948(15) 0.62160(8) 0.90676(11) 0.0318(3) Uani 1 1 d . . . . .
H19 H 1.2546 0.6372 0.9685 0.038 Uiso 1 1 calc R U . . .
C20 C 1.07784(14) 0.59768(7) 0.88967(10) 0.0261(3) Uani 1 1 d . . . . .
H20 H 1.0175 0.5987 0.9405 0.031 Uiso 1 1 calc R U . . .
C21 C 1.07657(16) 0.54308(9) 0.63144(11) 0.0352(3) Uani 1 1 d . . . . .
F7 F 0.98965(10) 0.48400(5) 0.62785(6) 0.0394(2) Uani 1 1 d . . . . .
F8 F 1.00727(10) 0.59427(5) 0.57456(6) 0.0439(2) Uani 1 1 d . . . . .
F9 F 1.19202(11) 0.52350(7) 0.58588(7) 0.0568(3) Uani 1 1 d . . . . .
N1 N 0.77471(12) 0.56595(6) 0.69492(8) 0.0257(2) Uani 1 1 d . . . . .
C22 C 0.72024(15) 0.58152(8) 0.62329(10) 0.0314(3) Uani 1 1 d . . . . .
C23 C 0.6510(2) 0.60094(11) 0.53081(12) 0.0511(5) Uani 1 1 d . . . . .
H23A H 0.6220 0.5559 0.4960 0.077 Uiso 1 1 calc R U . . .
H23B H 0.7187 0.6288 0.4952 0.077 Uiso 1 1 calc R U . . .
H23C H 0.5656 0.6312 0.5388 0.077 Uiso 1 1 calc R U . . .
N2 N 0.34349(19) 0.80890(10) 1.00454(13) 0.0617(4) Uani 1 1 d . . . . .
C24 C 0.23332(19) 0.80598(9) 0.96359(12) 0.0417(4) Uani 1 1 d . . . . .
C25 C 0.09135(19) 0.80126(9) 0.91283(12) 0.0443(4) Uani 1 1 d . . . . .
H25A H 0.0926 0.7641 0.8627 0.066 Uiso 1 1 calc R U . . .
H25B H 0.0652 0.8492 0.8846 0.066 Uiso 1 1 calc R U . . .
H25C H 0.0204 0.7873 0.9570 0.066 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
B1 N1 1.5858(17) . ?
B1 C15 1.6434(19) . ?
B1 C8 1.6450(19) . ?
B1 C1 1.6507(19) . ?
C1 C6 1.4032(18) . ?
C1 C2 1.4164(18) . ?
C2 C3 1.4002(19) . ?
C2 C7 1.500(2) . ?
C3 C4 1.378(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3868(19) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 F3 1.3381(17) . ?
C7 F1 1.3417(16) . ?
C7 F2 1.3604(18) . ?
C8 C13 1.4012(19) . ?
C8 C9 1.4190(18) . ?
C9 C10 1.398(2) . ?
C9 C14 1.498(2) . ?
C10 C11 1.377(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 F6 1.3443(17) . ?
C14 F5 1.3456(17) . ?
C14 F4 1.3574(17) . ?
C15 C20 1.4079(18) . ?
C15 C16 1.4118(18) . ?
C16 C17 1.3967(19) . ?
C16 C21 1.497(2) . ?
C17 C18 1.378(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.3891(19) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 F7 1.3414(18) . ?
C21 F9 1.3463(17) . ?
C21 F8 1.3561(18) . ?
N1 C22 1.1305(17) . ?
C22 C23 1.453(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N2 C24 1.135(2) . ?
C24 C25 1.452(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 B1 C15 108.31(10) . . ?
N1 B1 C8 106.65(10) . . ?
C15 B1 C8 110.76(10) . . ?
N1 B1 C1 107.58(10) . . ?
C15 B1 C1 110.92(10) . . ?
C8 B1 C1 112.40(10) . . ?
C6 C1 C2 114.60(12) . . ?
C6 C1 B1 116.90(11) . . ?
C2 C1 B1 128.46(11) . . ?
C3 C2 C1 121.87(13) . . ?
C3 C2 C7 115.39(12) . . ?
C1 C2 C7 122.72(12) . . ?
C4 C3 C2 120.80(13) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 119.04(13) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 120.04(14) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 123.64(13) . . ?
C5 C6 H6 118.2 . . ?
C1 C6 H6 118.2 . . ?
F3 C7 F1 105.75(12) . . ?
F3 C7 F2 105.56(12) . . ?
F1 C7 F2 105.13(11) . . ?
F3 C7 C2 114.39(11) . . ?
F1 C7 C2 113.21(12) . . ?
F2 C7 C2 112.03(12) . . ?
C13 C8 C9 114.59(12) . . ?
C13 C8 B1 117.51(11) . . ?
C9 C8 B1 127.85(12) . . ?
C10 C9 C8 121.48(13) . . ?
C10 C9 C14 114.73(12) . . ?
C8 C9 C14 123.71(12) . . ?
C11 C10 C9 121.30(14) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 118.85(14) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C11 C12 C13 119.75(15) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 123.99(14) . . ?
C12 C13 H13 118.0 . . ?
C8 C13 H13 118.0 . . ?
F6 C14 F5 105.40(12) . . ?
F6 C14 F4 105.60(13) . . ?
F5 C14 F4 105.42(11) . . ?
F6 C14 C9 114.95(11) . . ?
F5 C14 C9 112.50(13) . . ?
F4 C14 C9 112.19(12) . . ?
C20 C15 C16 114.67(11) . . ?
C20 C15 B1 116.10(11) . . ?
C16 C15 B1 129.18(11) . . ?
C17 C16 C15 121.86(13) . . ?
C17 C16 C21 115.24(12) . . ?
C15 C16 C21 122.90(12) . . ?
C18 C17 C16 120.92(14) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 119.11(13) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 119.93(13) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 123.40(13) . . ?
C19 C20 H20 118.3 . . ?
C15 C20 H20 118.3 . . ?
F7 C21 F9 105.87(12) . . ?
F7 C21 F8 105.67(12) . . ?
F9 C21 F8 104.77(12) . . ?
F7 C21 C16 114.07(12) . . ?
F9 C21 C16 112.88(12) . . ?
F8 C21 C16 112.80(12) . . ?
C22 N1 B1 179.76(15) . . ?
N1 C22 C23 179.43(17) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C25 178.8(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 B1 C1 C6 137.50(11) . . . . ?
C15 B1 C1 C6 19.22(16) . . . . ?
C8 B1 C1 C6 -105.39(13) . . . . ?
N1 B1 C1 C2 -44.96(17) . . . . ?
C15 B1 C1 C2 -163.24(12) . . . . ?
C8 B1 C1 C2 72.15(16) . . . . ?
C6 C1 C2 C3 -0.04(19) . . . . ?
B1 C1 C2 C3 -177.63(13) . . . . ?
C6 C1 C2 C7 -178.36(12) . . . . ?
B1 C1 C2 C7 4.1(2) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
C7 C2 C3 C4 178.18(13) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
C3 C4 C5 C6 -0.3(2) . . . . ?
C4 C5 C6 C1 0.0(2) . . . . ?
C2 C1 C6 C5 0.17(19) . . . . ?
B1 C1 C6 C5 178.05(12) . . . . ?
C3 C2 C7 F3 143.04(13) . . . . ?
C1 C2 C7 F3 -38.54(19) . . . . ?
C3 C2 C7 F1 21.80(18) . . . . ?
C1 C2 C7 F1 -159.78(12) . . . . ?
C3 C2 C7 F2 -96.87(14) . . . . ?
C1 C2 C7 F2 81.54(16) . . . . ?
N1 B1 C8 C13 135.40(12) . . . . ?
C15 B1 C8 C13 -106.95(13) . . . . ?
C1 B1 C8 C13 17.74(16) . . . . ?
N1 B1 C8 C9 -47.26(16) . . . . ?
C15 B1 C8 C9 70.39(16) . . . . ?
C1 B1 C8 C9 -164.91(12) . . . . ?
C13 C8 C9 C10 -1.63(18) . . . . ?
B1 C8 C9 C10 -179.05(12) . . . . ?
C13 C8 C9 C14 -178.26(12) . . . . ?
B1 C8 C9 C14 4.3(2) . . . . ?
C8 C9 C10 C11 1.7(2) . . . . ?
C14 C9 C10 C11 178.59(14) . . . . ?
C9 C10 C11 C12 -0.3(2) . . . . ?
C10 C11 C12 C13 -0.9(2) . . . . ?
C11 C12 C13 C8 0.9(2) . . . . ?
C9 C8 C13 C12 0.4(2) . . . . ?
B1 C8 C13 C12 178.08(13) . . . . ?
C10 C9 C14 F6 149.59(13) . . . . ?
C8 C9 C14 F6 -33.58(19) . . . . ?
C10 C9 C14 F5 28.94(17) . . . . ?
C8 C9 C14 F5 -154.23(12) . . . . ?
C10 C9 C14 F4 -89.74(15) . . . . ?
C8 C9 C14 F4 87.09(16) . . . . ?
N1 B1 C15 C20 144.15(11) . . . . ?
C8 B1 C15 C20 27.52(15) . . . . ?
C1 B1 C15 C20 -98.01(13) . . . . ?
N1 B1 C15 C16 -38.79(17) . . . . ?
C8 B1 C15 C16 -155.42(12) . . . . ?
C1 B1 C15 C16 79.05(16) . . . . ?
C20 C15 C16 C17 -3.36(18) . . . . ?
B1 C15 C16 C17 179.54(12) . . . . ?
C20 C15 C16 C21 177.74(12) . . . . ?
B1 C15 C16 C21 0.6(2) . . . . ?
C15 C16 C17 C18 3.1(2) . . . . ?
C21 C16 C17 C18 -177.92(14) . . . . ?
C16 C17 C18 C19 -0.2(2) . . . . ?
C17 C18 C19 C20 -2.1(2) . . . . ?
C18 C19 C20 C15 1.7(2) . . . . ?
C16 C15 C20 C19 1.00(18) . . . . ?
B1 C15 C20 C19 178.49(12) . . . . ?
C17 C16 C21 F7 143.31(13) . . . . ?
C15 C16 C21 F7 -37.72(19) . . . . ?
C17 C16 C21 F9 22.41(18) . . . . ?
C15 C16 C21 F9 -158.62(13) . . . . ?
C17 C16 C21 F8 -96.11(15) . . . . ?
C15 C16 C21 F8 82.85(16) . . . . ?

_refine_diff_density_max         0.328
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.043

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_ZnCl2_NCMe_2
_database_code_depnum_ccdc_archive 'CCDC 1516755'
_audit_update_record             
;
2016-11-11 deposited with the CCDC.
2016-12-19 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         'C4 H6 Cl2 N2 Zn'
_chemical_formula_sum            'C4 H6 Cl2 N2 Zn'
_chemical_formula_weight         218.38

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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

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

_cell_length_a                   12.7113(11)
_cell_length_b                   9.9296(8)
_cell_length_c                   6.5812(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     830.67(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4598
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      31.39

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_F_000             432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    3.518
_shelx_estimated_absorpt_T_min   0.178
_shelx_estimated_absorpt_T_max   0.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.154
_exptl_absorpt_correction_T_max  0.401
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9419
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.205
_diffrn_reflns_theta_max         31.711
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1440
_reflns_number_gt                1284
_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 APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_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)+(0.0326P)²+0.1445P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_extinction_coef       0.0047(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1440
_refine_ls_number_parameters     48
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0550
_refine_ls_wR_factor_gt          0.0535
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 -0.00442(2) 0.7500 0.02710(3) 0.01885(8) Uani 1 2 d S T P . .
Cl1 Cl 0.16770(3) 0.7500 0.06882(7) 0.02658(11) Uani 1 2 d S T P . .
Cl2 Cl -0.07286(3) 0.7500 -0.28045(7) 0.02859(11) Uani 1 2 d S T P . .
N1 N -0.06948(8) 0.59818(11) 0.19414(16) 0.0257(2) Uani 1 1 d . . . . .
C1 C -0.11310(9) 0.52971(12) 0.30286(18) 0.0219(2) Uani 1 1 d . . . . .
C2 C -0.17016(12) 0.44330(15) 0.4417(2) 0.0331(3) Uani 1 1 d . . . . .
H2A H -0.2032 0.4983 0.5476 0.050 Uiso 1 1 calc R U . . .
H2B H -0.1213 0.3792 0.5044 0.050 Uiso 1 1 calc R U . . .
H2C H -0.2246 0.3939 0.3670 0.050 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 2.0408(11) . ?
Zn1 N1 2.0409(11) 7_575 ?
Zn1 Cl2 2.2031(5) . ?
Zn1 Cl1 2.2051(5) . ?
N1 C1 1.1320(15) . ?
C1 C2 1.4482(17) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N1 95.24(6) . 7_575 ?
N1 Zn1 Cl2 109.57(3) . . ?
N1 Zn1 Cl2 109.57(3) 7_575 . ?
N1 Zn1 Cl1 109.57(3) . . ?
N1 Zn1 Cl1 109.57(3) 7_575 . ?
Cl2 Zn1 Cl1 120.408(19) . . ?
C1 N1 Zn1 169.27(10) . . ?
N1 C1 C2 179.21(14) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?


_refine_diff_density_max         0.356
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.066


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
