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

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

data_SI01
_database_code_depnum_ccdc_archive 'CCDC 1843761'
_audit_update_record             
;
2018-05-17 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;
_audit_creation_date             2017-03-30
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.03.02 svn.r3394 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C39 H29 Cl3 N6 O8 Zn3), 2(C7 H4 Cl O2), C H3 O'
_chemical_formula_sum            'C93 H69 Cl8 N12 O21 Zn6'
_chemical_formula_weight         2366.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C93 H69 Cl8 N12 O21 Zn6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0190(3)
_cell_length_b                   14.1254(2)
_cell_length_c                   16.0929(4)
_cell_angle_alpha                109.0940(17)
_cell_angle_beta                 100.0158(19)
_cell_angle_gamma                98.6977(16)
_cell_volume                     2478.07(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    16295
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.4620
_cell_measurement_theta_min      4.2350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.218
_exptl_absorpt_correction_T_max  0.608
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.24a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1195
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0989
1 -5 3 0.0759
-1 0 1 0.0989
-1 5 -3 0.0727
-4 -5 3 0.1326
3 2 5 0.1477
0 5 -1 0.1063
-5 3 -1 0.0957
0 1 0 0.1099
-4 4 5 0.1227
4 -4 -5 0.1375
2 -2 5 0.1229
-2 -2 5 0.0898
0 -1 0 0.1507
-1 1 5 0.1169
1 0 -5 0.1312
2 3 -5 0.0876
-3 0 -5 0.1220

_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.149
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9987 -0.0015 -0.9976 -0.1464 -0.0228 0.0067
0.9938 -4.9947 3.0111 -0.0527 0.3676 -0.4220
-0.9987 0.0015 0.9976 0.1464 0.0228 -0.0067
-0.9938 4.9947 -3.0111 0.0527 -0.3676 0.4220
-4.0043 -4.9928 3.0044 0.4817 0.0411 -0.6532
3.0069 2.0039 4.9935 -0.0976 0.6210 0.5711
0.0077 4.9966 -1.0119 0.0247 -0.1262 0.5473
-4.9938 2.9994 -1.0135 0.5334 -0.4375 0.0814
0.0017 0.9996 -0.0026 0.0128 -0.0076 0.1174
-3.9868 4.0056 4.9788 0.6763 0.1487 0.4822
3.9868 -4.0056 -4.9788 -0.6763 -0.1487 -0.4822
2.0004 -1.9940 5.0025 -0.0421 0.5862 0.0554
-1.9980 -1.9925 4.9971 0.3854 0.3250 -0.1295
-0.0017 -0.9996 0.0026 -0.0128 0.0076 -0.1174
-0.9932 1.0058 4.9907 0.3171 0.3674 0.2688
0.9949 -0.0063 -4.9933 -0.3043 -0.3751 -0.1514
1.9997 2.9921 -4.9997 -0.3726 -0.3326 0.2469
-3.0035 -0.0048 -4.9987 0.1233 -0.6363 -0.3364

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26430
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.397
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2311
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00  -2.00   1.00    1.50    --  -38.50 125.00 -90.00   90
  2  ω    -92.00  -2.00   1.00    1.50    --  -38.50 125.00-150.00   90
  3  ω   -107.00 -13.00   1.00    1.50    --  -38.50 -57.00  60.00   94
  4  ω    -64.00  30.00   1.00    1.50    --  -38.50  57.00-150.00   94
  5  ω    -25.00  68.00   1.00    1.50    --   43.13 -57.00 -60.00   93
  6  ω     29.00 108.00   1.00    5.00    --  108.93 -94.00 -30.00   79
  7  ω     88.00 178.00   1.00    5.00    --  108.93  30.00  60.00   90
  8  ω     87.00 178.00   1.00    5.00    --  108.93  45.00 150.00   91
  9  ω     30.00 149.00   1.00    5.00    --  108.93 -15.00 150.00  119
 10  ω     39.00 122.00   1.00    5.00    --  108.93-125.00  90.00   83
 11  ω     29.00 108.00   1.00    5.00    --  108.93 -94.00 150.00   79
 12  ω     83.00 177.00   1.00    5.00    --  108.93  61.00   0.00   94
 13  ω     29.00 108.00   1.00    5.00    --  108.93 -94.00   0.00   79
 14  ω     36.00 130.00   1.00    5.00    --  108.93 -30.00-120.00   94
 15  ω     29.00 108.00   1.00    5.00    --  108.93 -94.00 -90.00   79
 16  ω     39.00 131.00   1.00    5.00    --  108.93 -45.00  60.00   92
 17  ω     94.00 178.00   1.00    5.00    --  108.93 125.00-150.00   84
 18  ω     38.00 139.00   1.00    5.00    --  108.93 -77.00-180.00  101
 19  ω   -107.00 -19.00   1.00    1.50    --  -38.50 -57.00 -60.00   88
 20  ω     13.00 114.00   1.00    1.50    --   43.13  77.00-120.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1069707000
_diffrn_orient_matrix_UB_12      0.0131347000
_diffrn_orient_matrix_UB_13      0.0396013000
_diffrn_orient_matrix_UB_21      0.0652112000
_diffrn_orient_matrix_UB_22      -0.0075090000
_diffrn_orient_matrix_UB_23      0.0881160000
_diffrn_orient_matrix_UB_31      0.0462455000
_diffrn_orient_matrix_UB_32      0.1174414000
_diffrn_orient_matrix_UB_33      0.0393966000
_diffrn_oxdiff_ac3_digest_frames 
;
01c31d09a9b2bdd7c52780e513b78f291901814edf3
;
_diffrn_oxdiff_ac3_digest_hkl    
;
0119670918d258baaaa22e3e2854729dd1acd1
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7941
_reflns_number_total             8846
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.24a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.24a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.24a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         8846
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+0.3961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1230
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O1(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C60(H60), C61(H61), C57(H57), C58(H58), C29(H29), C28(H28), C25(H25), C26(H26)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.47254(3) 0.88928(2) 0.92868(2) 0.03374(11) Uani 1 1 d . . . . .
Zn2 Zn 0.28758(3) 0.97284(2) 1.05027(2) 0.03468(11) Uani 1 1 d . . . . .
Zn3 Zn 0.63250(3) 0.83857(2) 0.76472(2) 0.03595(11) Uani 1 1 d . . . . .
Cl13 Cl 0.26495(13) 1.29135(9) 0.51194(8) 0.0947(4) Uani 1 1 d . . . . .
Cl23 Cl 0.49542(12) 0.54548(10) 1.28134(10) 0.0979(4) Uani 1 1 d . . . . .
Cl33 Cl 0.93575(11) 1.27275(11) 0.56008(10) 0.0961(4) Uani 1 1 d . . . . .
Cl43 Cl 0.85370(17) 0.51150(11) 1.10350(11) 0.1244(6) Uani 1 1 d . . . . .
O44 O 0.56636(16) 0.93051(14) 0.84993(12) 0.0332(4) Uani 1 1 d . . . . .
O45 O 0.38381(16) 0.99609(13) 0.96376(12) 0.0333(4) Uani 1 1 d . . . . .
O42 O 0.77127(18) 0.88613(13) 0.94655(14) 0.0434(4) Uani 1 1 d . . . . .
O41 O 0.68912(19) 0.74786(14) 0.82199(13) 0.0464(5) Uani 1 1 d . . . . .
O22 O 0.5002(2) 0.78822(15) 0.98811(15) 0.0499(5) Uani 1 1 d . . . . .
O32 O 0.7333(2) 0.92114(15) 0.72000(15) 0.0514(5) Uani 1 1 d . . . . .
O21 O 0.3570(2) 0.84073(15) 1.04868(17) 0.0564(6) Uani 1 1 d . . . . .
O31 O 0.7932(2) 1.05513(17) 0.85021(15) 0.0545(5) Uani 1 1 d . . . . .
N46 N 0.5136(2) 0.74581(16) 0.64937(15) 0.0385(5) Uani 1 1 d . . . . .
N56 N -0.1384(2) 0.11964(17) 0.04931(16) 0.0401(5) Uani 1 1 d . . . . .
N62 N 0.3446(2) 0.76660(17) 0.81588(16) 0.0397(5) Uani 1 1 d . . . . .
O12 O 0.4555(3) 1.00784(18) 0.74155(18) 0.0661(7) Uani 1 1 d . . . . .
O11 O 0.3091(3) 1.04410(19) 0.80394(18) 0.0676(7) Uani 1 1 d . . . . .
N69 N 0.0340(2) 0.54532(18) 0.53412(17) 0.0493(6) Uani 1 1 d . . . . .
N53 N 0.2371(2) 0.4574(2) 0.38629(19) 0.0562(7) Uani 1 1 d . . . . .
N54 N 0.1493(2) 0.4100(2) 0.30516(19) 0.0549(7) Uani 1 1 d . . . . .
C40 C 0.7422(2) 0.7913(2) 0.90483(19) 0.0377(6) Uani 1 1 d . . . . .
C20 C 0.4335(3) 0.7894(2) 1.0405(2) 0.0456(7) Uani 1 1 d . . . . .
C65 C 0.1850(3) 0.6116(2) 0.66944(19) 0.0409(6) Uani 1 1 d . . . . .
C14 C 0.4462(3) 0.72452(19) 1.0980(2) 0.0437(6) Uani 1 1 d . . . . .
C34 C 0.7727(2) 0.7216(2) 0.9546(2) 0.0403(6) Uani 1 1 d . . . . .
C64 C 0.1909(3) 0.7151(2) 0.6834(2) 0.0447(6) Uani 1 1 d . . . . .
C59 C 0.0361(2) 0.2480(2) 0.2003(2) 0.0441(6) Uani 1 1 d . . . . .
C60 C -0.0247(3) 0.2871(2) 0.1429(2) 0.0511(7) Uani 1 1 d . . . . .
H60 H -0.007790 0.357256 0.154290 0.061 Uiso 1 1 calc R . . . .
C49 C 0.3491(3) 0.6192(2) 0.49176(19) 0.0440(6) Uani 1 1 d . . . . .
C63 C 0.2708(3) 0.7884(2) 0.7559(2) 0.0445(6) Uani 1 1 d . . . . .
C47 C 0.4934(3) 0.6428(2) 0.6230(2) 0.0478(7) Uani 1 1 d . . . . .
C10 C 0.3707(3) 1.0478(2) 0.7502(2) 0.0554(8) Uani 1 1 d . . . . .
C30 C 0.7793(3) 1.0151(2) 0.7677(2) 0.0454(6) Uani 1 1 d . . . . .
C68 C 0.1046(3) 0.5282(2) 0.5923(2) 0.0488(7) Uani 1 1 d . . . . .
C67 C 0.3382(3) 0.6676(2) 0.8032(2) 0.0500(7) Uani 1 1 d . . . . .
C61 C -0.1100(3) 0.2220(2) 0.0691(2) 0.0487(7) Uani 1 1 d . . . . .
H61 H -0.149896 0.249594 0.031127 0.058 Uiso 1 1 calc R . . . .
C51 C 0.4525(3) 0.7855(2) 0.5968(2) 0.0494(7) Uani 1 1 d . . . . .
C48 C 0.4124(3) 0.5782(2) 0.5471(2) 0.0508(7) Uani 1 1 d . . . . .
C15 C 0.3877(3) 0.7346(2) 1.1649(2) 0.0549(8) Uani 1 1 d . . . . .
C24 C 0.8196(3) 1.0795(2) 0.7166(2) 0.0539(7) Uani 1 1 d . . . . .
C57 C -0.0769(3) 0.0826(2) 0.1031(2) 0.0564(9) Uani 1 1 d . . . . .
H57 H -0.093165 0.011909 0.089298 0.068 Uiso 1 1 calc R . . . .
C66 C 0.2606(3) 0.5892(2) 0.7318(2) 0.0541(8) Uani 1 1 d . . . . .
C50 C 0.3712(3) 0.7250(2) 0.5181(2) 0.0536(8) Uani 1 1 d . . . . .
C4 C 0.3422(3) 1.1066(2) 0.6880(2) 0.0526(8) Uani 1 1 d . . . . .
C55 C 0.1250(3) 0.3128(2) 0.2826(2) 0.0496(7) Uani 1 1 d . . . . .
C52 C 0.2610(3) 0.5541(2) 0.4091(2) 0.0522(7) Uani 1 1 d . . . . .
C19 C 0.5191(3) 0.6562(3) 1.0849(3) 0.0569(8) Uani 1 1 d . . . . .
C39 C 0.8100(4) 0.7590(3) 1.0469(2) 0.0633(10) Uani 1 1 d . . . . .
C58 C 0.0094(3) 0.1430(2) 0.1782(3) 0.0599(9) Uani 1 1 d . . . . .
H58 H 0.049673 0.113242 0.213950 0.072 Uiso 1 1 calc R . . . .
C18 C 0.5323(4) 0.5992(3) 1.1402(3) 0.0675(10) Uani 1 1 d . . . . .
C16 C 0.4015(4) 0.6795(3) 1.2218(3) 0.0631(9) Uani 1 1 d . . . . .
C29 C 0.8725(3) 1.1824(3) 0.7606(3) 0.0614(9) Uani 1 1 d . . . . .
H29 H 0.884778 1.212348 0.823127 0.074 Uiso 1 1 calc R . . . .
C35 C 0.7611(4) 0.6180(2) 0.9074(3) 0.0644(10) Uani 1 1 d . . . . .
C9 C 0.4031(4) 1.1100(3) 0.6242(3) 0.0662(9) Uani 1 1 d . . . . .
C7 C 0.2939(4) 1.2194(3) 0.5798(3) 0.0657(10) Uani 1 1 d . . . . .
C37 C 0.8244(4) 0.5934(3) 1.0451(3) 0.0712(11) Uani 1 1 d . . . . .
C38 C 0.8372(5) 0.6953(4) 1.0931(3) 0.0784(13) Uani 1 1 d . . . . .
C27 C 0.8902(4) 1.1981(3) 0.6212(3) 0.0720(11) Uani 1 1 d . . . . .
C17 C 0.4749(3) 0.6132(3) 1.2081(3) 0.0620(9) Uani 1 1 d . . . . .
C28 C 0.9076(4) 1.2416(3) 0.7114(3) 0.0732(11) Uani 1 1 d . . . . .
H28 H 0.942831 1.310924 0.740996 0.088 Uiso 1 1 calc R . . . .
C8 C 0.3782(4) 1.1655(4) 0.5691(3) 0.0749(11) Uani 1 1 d . . . . .
C36 C 0.7878(5) 0.5536(3) 0.9531(3) 0.0825(14) Uani 1 1 d . . . . .
C5 C 0.2576(5) 1.1623(4) 0.6968(3) 0.0828(14) Uani 1 1 d . . . . .
C6 C 0.2345(6) 1.2196(4) 0.6434(4) 0.0903(16) Uani 1 1 d . . . . .
C25 C 0.8006(5) 1.0396(3) 0.6244(3) 0.0968(18) Uani 1 1 d . . . . .
H25 H 0.762296 0.971124 0.593598 0.116 Uiso 1 1 calc R . . . .
C26 C 0.8364(6) 1.0979(4) 0.5751(3) 0.108(2) Uani 1 1 d . . . . .
H26 H 0.823885 1.069040 0.512472 0.130 Uiso 1 1 calc R . . . .
O1 O 0.0766(8) 1.0093(7) 0.7419(7) 0.123(3) Uani 0.5 1 d . . P . .
C2 C 0.0545(16) 0.9393(10) 0.6498(10) 0.147(7) Uani 0.5 1 d . . P . .
H2A H 0.043147 0.976221 0.609531 0.220 Uiso 0.5 1 calc GR . P . .
H2B H -0.013887 0.886923 0.636761 0.220 Uiso 0.5 1 calc GR . P . .
H2C H 0.119389 0.908163 0.641638 0.220 Uiso 0.5 1 calc GR . P . .
H51 H 0.472(3) 0.852(3) 0.616(3) 0.057(10) Uiso 1 1 d . . . . .
H52 H 0.226(3) 0.584(3) 0.375(3) 0.051(10) Uiso 1 1 d . . . . .
H48 H 0.407(4) 0.502(3) 0.529(3) 0.067(11) Uiso 1 1 d . . . . .
H47 H 0.544(4) 0.622(3) 0.664(3) 0.069(12) Uiso 1 1 d . . . . .
H64 H 0.139(4) 0.730(3) 0.639(3) 0.074(12) Uiso 1 1 d . . . . .
H55 H 0.158(4) 0.279(3) 0.319(3) 0.067(11) Uiso 1 1 d . . . . .
H63 H 0.275(3) 0.856(3) 0.763(3) 0.059(10) Uiso 1 1 d . . . . .
H68 H 0.108(3) 0.461(3) 0.585(3) 0.063(11) Uiso 1 1 d . . . . .
H67 H 0.390(3) 0.658(3) 0.847(3) 0.058(10) Uiso 1 1 d . . . . .
H66 H 0.259(3) 0.520(3) 0.728(3) 0.063(11) Uiso 1 1 d . . . . .
H50 H 0.334(4) 0.753(3) 0.478(3) 0.065(11) Uiso 1 1 d . . . . .
H15 H 0.340(3) 0.783(3) 1.171(3) 0.060(10) Uiso 1 1 d . . . . .
H19 H 0.552(4) 0.651(3) 1.042(3) 0.061(11) Uiso 1 1 d . . . . .
H18 H 0.580(4) 0.561(3) 1.132(3) 0.074(13) Uiso 1 1 d . . . . .
H38 H 0.863(5) 0.722(4) 1.150(4) 0.094(16) Uiso 1 1 d . . . . .
H35 H 0.743(4) 0.593(3) 0.848(3) 0.064(11) Uiso 1 1 d . . . . .
H39 H 0.819(4) 0.828(4) 1.079(3) 0.084(14) Uiso 1 1 d . . . . .
H16 H 0.370(4) 0.690(3) 1.272(3) 0.074(13) Uiso 1 1 d . . . . .
H9 H 0.463(4) 1.073(4) 0.616(3) 0.085(14) Uiso 1 1 d . . . . .
H5 H 0.221(5) 1.158(4) 0.737(4) 0.098(17) Uiso 1 1 d . . . . .
H36 H 0.773(6) 0.483(5) 0.924(5) 0.13(2) Uiso 1 1 d . . . . .
H6 H 0.179(5) 1.249(5) 0.652(4) 0.109(19) Uiso 1 1 d . . . . .
H8 H 0.416(5) 1.171(4) 0.522(4) 0.112(19) Uiso 1 1 d . . . . .
H45 H 0.350(4) 1.009(4) 0.922(3) 0.078(14) Uiso 1 1 d . . . . .
H44 H 0.537(4) 0.959(3) 0.828(3) 0.062(13) Uiso 1 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 Zn1 3.1048(6) 2_677 ?
Zn1 Zn2 3.1225(5) 2_677 ?
Zn1 O44 1.9995(19) . ?
Zn1 O45 2.2091(18) 2_677 ?
Zn1 O45 1.9676(18) . ?
Zn1 O22 1.9973(19) . ?
Zn1 N62 2.197(2) . ?
Zn2 Zn1 3.1225(5) 2_677 ?
Zn2 Zn3 3.1505(5) 2_677 ?
Zn2 O44 2.0940(18) 2_677 ?
Zn2 O45 2.0317(19) . ?
Zn2 O42 2.2007(17) 2_677 ?
Zn2 O21 2.1506(19) . ?
Zn2 O31 2.122(2) 2_677 ?
Zn2 N56 2.101(2) 2_566 ?
Zn3 Zn2 3.1505(5) 2_677 ?
Zn3 O44 1.9301(18) . ?
Zn3 O41 1.9424(19) . ?
Zn3 O32 1.942(2) . ?
Zn3 N46 2.031(2) . ?
Cl13 C7 1.746(3) . ?
Cl23 C17 1.753(3) . ?
Cl33 C27 1.752(4) . ?
Cl43 C37 1.751(3) . ?
O44 Zn2 2.0940(18) 2_677 ?
O45 Zn1 2.2091(18) 2_677 ?
O42 Zn2 2.2008(17) 2_677 ?
O42 C40 1.247(3) . ?
O41 C40 1.269(3) . ?
O22 C20 1.258(4) . ?
O32 C30 1.274(4) . ?
O21 C20 1.253(4) . ?
O31 Zn2 2.122(2) 2_677 ?
O31 C30 1.230(4) . ?
N46 C47 1.346(4) . ?
N46 C51 1.337(4) . ?
N56 Zn2 2.101(2) 2_566 ?
N56 C61 1.349(4) . ?
N56 C57 1.327(4) . ?
N62 C63 1.338(4) . ?
N62 C67 1.333(4) . ?
O12 C10 1.244(5) . ?
O11 C10 1.240(5) . ?
N69 N69 1.402(5) 2_566 ?
N69 C68 1.260(4) . ?
N53 N54 1.415(4) . ?
N53 C52 1.265(4) . ?
N54 C55 1.272(4) . ?
C40 C34 1.506(4) . ?
C20 C14 1.507(4) . ?
C65 C64 1.392(4) . ?
C65 C68 1.464(4) . ?
C65 C66 1.383(4) . ?
C14 C15 1.367(5) . ?
C14 C19 1.389(5) . ?
C34 C39 1.367(5) . ?
C34 C35 1.383(4) . ?
C64 C63 1.370(4) . ?
C59 C60 1.382(5) . ?
C59 C55 1.467(4) . ?
C59 C58 1.379(4) . ?
C60 C61 1.373(4) . ?
C49 C48 1.394(5) . ?
C49 C50 1.382(4) . ?
C49 C52 1.467(4) . ?
C47 C48 1.364(4) . ?
C10 C4 1.524(4) . ?
C30 C24 1.494(4) . ?
C67 C66 1.378(4) . ?
C51 C50 1.378(4) . ?
C15 C16 1.386(5) . ?
C24 C29 1.382(5) . ?
C24 C25 1.367(5) . ?
C57 C58 1.373(4) . ?
C4 C9 1.369(6) . ?
C4 C5 1.375(5) . ?
C19 C18 1.386(5) . ?
C39 C38 1.381(5) . ?
C18 C17 1.368(6) . ?
C16 C17 1.374(6) . ?
C29 C28 1.394(5) . ?
C35 C36 1.383(5) . ?
C9 C8 1.387(6) . ?
C7 C8 1.358(6) . ?
C7 C6 1.346(7) . ?
C37 C38 1.363(6) . ?
C37 C36 1.363(6) . ?
C27 C28 1.342(7) . ?
C27 C26 1.357(7) . ?
C5 C6 1.382(6) . ?
C25 C26 1.389(6) . ?
O1 C2 1.439(16) . ?

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
Zn1 Zn1 Zn2 64.228(13) 2_677 2_677 ?
O44 Zn1 Zn1 93.51(5) . 2_677 ?
O44 Zn1 Zn2 41.42(5) . 2_677 ?
O44 Zn1 O45 81.53(7) . 2_677 ?
O44 Zn1 N62 94.80(8) . . ?
O45 Zn1 Zn1 45.05(5) . 2_677 ?
O45 Zn1 Zn1 39.08(5) 2_677 2_677 ?
O45 Zn1 Zn2 99.71(5) . 2_677 ?
O45 Zn1 Zn2 40.42(5) 2_677 2_677 ?
O45 Zn1 O44 105.19(8) . . ?
O45 Zn1 O45 84.13(8) . 2_677 ?
O45 Zn1 O22 126.51(9) . . ?
O45 Zn1 N62 101.98(8) . . ?
O22 Zn1 Zn1 110.92(7) . 2_677 ?
O22 Zn1 Zn2 107.96(7) . 2_677 ?
O22 Zn1 O44 125.92(9) . . ?
O22 Zn1 O45 88.39(8) . 2_677 ?
O22 Zn1 N62 89.52(9) . . ?
N62 Zn1 Zn1 146.99(6) . 2_677 ?
N62 Zn1 Zn2 135.17(7) . 2_677 ?
N62 Zn1 O45 173.56(8) . 2_677 ?
Zn1 Zn2 Zn3 67.404(11) 2_677 2_677 ?
O44 Zn2 Zn1 39.18(5) 2_677 2_677 ?
O44 Zn2 Zn3 36.66(5) 2_677 2_677 ?
O44 Zn2 O42 86.40(7) 2_677 2_677 ?
O44 Zn2 O21 90.44(8) 2_677 . ?
O44 Zn2 O31 91.18(8) 2_677 2_677 ?
O44 Zn2 N56 177.98(8) 2_677 2_566 ?
O45 Zn2 Zn1 44.83(5) . 2_677 ?
O45 Zn2 Zn3 109.59(5) . 2_677 ?
O45 Zn2 O44 83.69(7) . 2_677 ?
O45 Zn2 O42 87.80(8) . 2_677 ?
O45 Zn2 O21 89.58(9) . . ?
O45 Zn2 O31 172.48(9) . 2_677 ?
O45 Zn2 N56 96.58(9) . 2_566 ?
O42 Zn2 Zn1 81.97(6) 2_677 2_677 ?
O42 Zn2 Zn3 63.00(5) 2_677 2_677 ?
O21 Zn2 Zn1 94.13(7) . 2_677 ?
O21 Zn2 Zn3 115.33(7) . 2_677 ?
O21 Zn2 O42 176.10(9) . 2_677 ?
O31 Zn2 Zn1 130.35(6) 2_677 2_677 ?
O31 Zn2 Zn3 68.44(6) 2_677 2_677 ?
O31 Zn2 O42 97.38(9) 2_677 2_677 ?
O31 Zn2 O21 84.96(10) 2_677 . ?
N56 Zn2 Zn1 140.82(7) 2_566 2_677 ?
N56 Zn2 Zn3 141.73(6) 2_566 2_677 ?
N56 Zn2 O42 91.61(8) 2_566 2_677 ?
N56 Zn2 O21 91.56(9) 2_566 . ?
N56 Zn2 O31 88.74(9) 2_566 2_677 ?
O44 Zn3 Zn2 40.37(6) . 2_677 ?
O44 Zn3 O41 106.75(9) . . ?
O44 Zn3 O32 107.69(9) . . ?
O44 Zn3 N46 112.93(9) . . ?
O41 Zn3 Zn2 91.55(6) . 2_677 ?
O41 Zn3 N46 105.90(9) . . ?
O32 Zn3 Zn2 85.74(6) . 2_677 ?
O32 Zn3 O41 121.68(10) . . ?
O32 Zn3 N46 101.99(9) . . ?
N46 Zn3 Zn2 152.59(7) . 2_677 ?
Zn1 O44 Zn2 99.40(8) . 2_677 ?
Zn3 O44 Zn1 124.69(9) . . ?
Zn3 O44 Zn2 102.98(8) . 2_677 ?
Zn1 O45 Zn1 95.87(8) . 2_677 ?
Zn1 O45 Zn2 111.73(8) . . ?
Zn2 O45 Zn1 94.74(7) . 2_677 ?
C40 O42 Zn2 140.34(18) . 2_677 ?
C40 O41 Zn3 115.20(16) . . ?
C20 O22 Zn1 108.90(18) . . ?
C30 O32 Zn3 120.4(2) . . ?
C20 O21 Zn2 153.5(2) . . ?
C30 O31 Zn2 136.3(2) . 2_677 ?
C47 N46 Zn3 121.5(2) . . ?
C51 N46 Zn3 120.82(18) . . ?
C51 N46 C47 117.7(3) . . ?
C61 N56 Zn2 121.1(2) . 2_566 ?
C57 N56 Zn2 121.43(19) . 2_566 ?
C57 N56 C61 117.0(3) . . ?
C63 N62 Zn1 121.09(17) . . ?
C67 N62 Zn1 121.8(2) . . ?
C67 N62 C63 117.1(2) . . ?
C68 N69 N69 112.6(3) . 2_566 ?
C52 N53 N54 111.4(3) . . ?
C55 N54 N53 111.3(3) . . ?
O42 C40 O41 124.8(2) . . ?
O42 C40 C34 118.7(2) . . ?
O41 C40 C34 116.5(2) . . ?
O22 C20 C14 117.8(3) . . ?
O21 C20 O22 125.0(3) . . ?
O21 C20 C14 117.2(3) . . ?
C64 C65 C68 123.0(3) . . ?
C66 C65 C64 117.0(3) . . ?
C66 C65 C68 120.0(3) . . ?
C15 C14 C20 119.8(3) . . ?
C15 C14 C19 119.8(3) . . ?
C19 C14 C20 120.4(3) . . ?
C39 C34 C40 120.8(3) . . ?
C39 C34 C35 118.9(3) . . ?
C35 C34 C40 120.2(3) . . ?
C63 C64 C65 119.4(3) . . ?
C60 C59 C55 123.2(3) . . ?
C58 C59 C60 117.3(3) . . ?
C58 C59 C55 119.6(3) . . ?
C61 C60 C59 119.8(3) . . ?
C48 C49 C52 122.2(3) . . ?
C50 C49 C48 117.4(3) . . ?
C50 C49 C52 120.4(3) . . ?
N62 C63 C64 123.6(3) . . ?
N46 C47 C48 123.1(3) . . ?
O12 C10 C4 115.4(3) . . ?
O11 C10 O12 126.4(3) . . ?
O11 C10 C4 118.3(3) . . ?
O32 C30 C24 115.3(3) . . ?
O31 C30 O32 125.7(3) . . ?
O31 C30 C24 119.1(3) . . ?
N69 C68 C65 122.0(3) . . ?
N62 C67 C66 122.9(3) . . ?
N56 C61 C60 122.7(3) . . ?
N46 C51 C50 122.4(3) . . ?
C47 C48 C49 119.5(3) . . ?
C14 C15 C16 121.3(3) . . ?
C29 C24 C30 121.1(3) . . ?
C25 C24 C30 121.0(3) . . ?
C25 C24 C29 117.8(3) . . ?
N56 C57 C58 123.5(3) . . ?
C67 C66 C65 119.9(3) . . ?
C51 C50 C49 119.9(3) . . ?
C9 C4 C10 121.4(3) . . ?
C9 C4 C5 117.5(3) . . ?
C5 C4 C10 121.0(4) . . ?
N54 C55 C59 120.6(3) . . ?
N53 C52 C49 120.8(3) . . ?
C18 C19 C14 119.7(4) . . ?
C34 C39 C38 121.2(3) . . ?
C57 C58 C59 119.7(3) . . ?
C17 C18 C19 119.1(4) . . ?
C17 C16 C15 117.9(4) . . ?
C24 C29 C28 120.2(4) . . ?
C34 C35 C36 120.4(4) . . ?
C4 C9 C8 121.1(4) . . ?
C8 C7 Cl13 119.5(3) . . ?
C6 C7 Cl13 119.9(3) . . ?
C6 C7 C8 120.6(4) . . ?
C38 C37 Cl43 119.0(3) . . ?
C36 C37 Cl43 119.3(3) . . ?
C36 C37 C38 121.6(3) . . ?
C37 C38 C39 118.8(4) . . ?
C28 C27 Cl33 119.4(3) . . ?
C28 C27 C26 122.0(4) . . ?
C26 C27 Cl33 118.6(4) . . ?
C18 C17 Cl23 119.6(3) . . ?
C18 C17 C16 122.3(3) . . ?
C16 C17 Cl23 118.2(3) . . ?
C27 C28 C29 119.8(4) . . ?
C7 C8 C9 119.7(4) . . ?
C37 C36 C35 119.1(4) . . ?
C4 C5 C6 121.5(5) . . ?
C7 C6 C5 119.6(4) . . ?
C24 C25 C26 122.2(4) . . ?
C27 C26 C25 118.0(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
Zn1 O22 C20 O21 4.5(3) . . . . ?
Zn1 O22 C20 C14 -175.35(19) . . . . ?
Zn1 N62 C63 C64 178.7(3) . . . . ?
Zn1 N62 C67 C66 -178.5(3) . . . . ?
Zn2 O42 C40 O41 32.4(5) 2_677 . . . ?
Zn2 O42 C40 C34 -148.4(2) 2_677 . . . ?
Zn2 O21 C20 O22 -33.5(6) . . . . ?
Zn2 O21 C20 C14 146.4(4) . . . . ?
Zn2 O31 C30 O32 -26.0(5) 2_677 . . . ?
Zn2 O31 C30 C24 154.5(3) 2_677 . . . ?
Zn2 N56 C61 C60 169.2(3) 2_566 . . . ?
Zn2 N56 C57 C58 -169.0(3) 2_566 . . . ?
Zn3 O41 C40 O42 -9.0(4) . . . . ?
Zn3 O41 C40 C34 171.84(19) . . . . ?
Zn3 O32 C30 O31 20.8(5) . . . . ?
Zn3 O32 C30 C24 -159.7(2) . . . . ?
Zn3 N46 C47 C48 178.5(3) . . . . ?
Zn3 N46 C51 C50 180.0(3) . . . . ?
Cl13 C7 C8 C9 178.6(4) . . . . ?
Cl13 C7 C6 C5 179.8(5) . . . . ?
Cl33 C27 C28 C29 -179.4(3) . . . . ?
Cl33 C27 C26 C25 -179.9(5) . . . . ?
Cl43 C37 C38 C39 -177.8(4) . . . . ?
Cl43 C37 C36 C35 177.9(4) . . . . ?
O42 C40 C34 C39 13.0(5) . . . . ?
O42 C40 C34 C35 -168.3(3) . . . . ?
O41 C40 C34 C39 -167.8(3) . . . . ?
O41 C40 C34 C35 11.0(5) . . . . ?
O22 C20 C14 C15 170.6(3) . . . . ?
O22 C20 C14 C19 -8.0(4) . . . . ?
O32 C30 C24 C29 -179.1(3) . . . . ?
O32 C30 C24 C25 3.9(6) . . . . ?
O21 C20 C14 C15 -9.2(4) . . . . ?
O21 C20 C14 C19 172.1(3) . . . . ?
O31 C30 C24 C29 0.4(5) . . . . ?
O31 C30 C24 C25 -176.5(4) . . . . ?
N46 C47 C48 C49 2.0(6) . . . . ?
N46 C51 C50 C49 1.1(6) . . . . ?
N56 C57 C58 C59 -0.4(6) . . . . ?
N62 C67 C66 C65 0.2(6) . . . . ?
O12 C10 C4 C9 3.1(5) . . . . ?
O12 C10 C4 C5 -173.8(4) . . . . ?
O11 C10 C4 C9 -177.0(3) . . . . ?
O11 C10 C4 C5 6.1(5) . . . . ?
N69 N69 C68 C65 179.6(3) 2_566 . . . ?
N53 N54 C55 C59 -180.0(3) . . . . ?
N54 N53 C52 C49 179.4(3) . . . . ?
C40 C34 C39 C38 179.4(4) . . . . ?
C40 C34 C35 C36 -179.3(4) . . . . ?
C20 C14 C15 C16 -177.0(3) . . . . ?
C20 C14 C19 C18 178.2(3) . . . . ?
C65 C64 C63 N62 -0.6(5) . . . . ?
C14 C15 C16 C17 -0.9(6) . . . . ?
C14 C19 C18 C17 -1.3(6) . . . . ?
C34 C39 C38 C37 -1.0(8) . . . . ?
C34 C35 C36 C37 0.8(8) . . . . ?
C64 C65 C68 N69 -1.0(5) . . . . ?
C64 C65 C66 C67 -0.9(5) . . . . ?
C59 C60 C61 N56 0.1(5) . . . . ?
C60 C59 C55 N54 0.7(5) . . . . ?
C60 C59 C58 C57 -1.8(6) . . . . ?
C63 N62 C67 C66 0.4(5) . . . . ?
C47 N46 C51 C50 -0.1(5) . . . . ?
C10 C4 C9 C8 -178.6(4) . . . . ?
C10 C4 C5 C6 177.1(5) . . . . ?
C30 C24 C29 C28 -178.8(4) . . . . ?
C30 C24 C25 C26 179.6(5) . . . . ?
C68 C65 C64 C63 -178.2(3) . . . . ?
C68 C65 C66 C67 178.4(3) . . . . ?
C67 N62 C63 C64 -0.2(5) . . . . ?
C61 N56 C57 C58 2.4(6) . . . . ?
C51 N46 C47 C48 -1.5(5) . . . . ?
C48 C49 C50 C51 -0.6(5) . . . . ?
C48 C49 C52 N53 2.0(5) . . . . ?
C15 C14 C19 C18 -0.5(5) . . . . ?
C15 C16 C17 Cl23 178.6(3) . . . . ?
C15 C16 C17 C18 -0.9(6) . . . . ?
C24 C29 C28 C27 -0.3(7) . . . . ?
C24 C25 C26 C27 -1.2(10) . . . . ?
C57 N56 C61 C60 -2.3(5) . . . . ?
C66 C65 C64 C63 1.1(5) . . . . ?
C66 C65 C68 N69 179.7(3) . . . . ?
C50 C49 C48 C47 -0.9(5) . . . . ?
C50 C49 C52 N53 -177.3(4) . . . . ?
C4 C9 C8 C7 1.6(7) . . . . ?
C4 C5 C6 C7 1.5(9) . . . . ?
C55 C59 C60 C61 -177.4(3) . . . . ?
C55 C59 C58 C57 177.5(4) . . . . ?
C52 N53 N54 C55 -179.7(3) . . . . ?
C52 C49 C48 C47 179.8(3) . . . . ?
C52 C49 C50 C51 178.7(3) . . . . ?
C19 C14 C15 C16 1.6(5) . . . . ?
C19 C18 C17 Cl23 -177.5(3) . . . . ?
C19 C18 C17 C16 2.0(6) . . . . ?
C39 C34 C35 C36 -0.5(7) . . . . ?
C58 C59 C60 C61 1.9(5) . . . . ?
C58 C59 C55 N54 -178.6(4) . . . . ?
C29 C24 C25 C26 2.5(9) . . . . ?
C35 C34 C39 C38 0.7(6) . . . . ?
C9 C4 C5 C6 0.1(8) . . . . ?
C38 C37 C36 C35 -1.2(8) . . . . ?
C28 C27 C26 C25 -1.0(10) . . . . ?
C8 C7 C6 C5 -1.6(9) . . . . ?
C36 C37 C38 C39 1.3(8) . . . . ?
C5 C4 C9 C8 -1.6(6) . . . . ?
C6 C7 C8 C9 0.1(7) . . . . ?
C25 C24 C29 C28 -1.8(7) . . . . ?
C26 C27 C28 C29 1.7(8) . . . . ?

_olex2_date_sample_data_collection 2017-03-29
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.099
_oxdiff_exptl_absorpt_empirical_full_min 0.402
####################################################################### 
# 
# 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_661EXT_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1843762'
_audit_update_record             
;
2018-05-17 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C93 H66 Br8 N12 O21 Zn6'
_chemical_formula_weight         2719.12

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0085(7)
_cell_length_b                   14.3222(8)
_cell_length_c                   16.2643(9)
_cell_angle_alpha                110.576(2)
_cell_angle_beta                 100.003(2)
_cell_angle_gamma                98.071(2)
_cell_volume                     2516.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9798
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      26.46

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_F_000             2001
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   0.210
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    4.656
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   0.325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.112
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'APEX2 (Bruker AXS Inc. 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27503
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.591
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.6
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.942
_reflns_number_total             8340
_reflns_number_gt                6740
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+33.5259P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0043(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8340
_refine_ls_number_parameters     643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_gt          0.1426
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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
Zn3 Zn 0.71373(7) 0.02522(6) -0.04797(6) 0.0236(2) Uani 1 1 d . . . . .
Zn5 Zn 0.36384(8) 0.16317(7) 0.23386(6) 0.0255(2) Uani 1 1 d . . . . .
Zn2 Zn 0.52646(8) 0.11005(6) 0.07233(6) 0.0230(2) Uani 1 1 d . . . . .
Br4 Br 0.73243(12) 0.71243(9) 0.48831(8) 0.0682(4) Uani 1 1 d . . . . .
Br3 Br 0.06563(12) -0.27221(12) 0.43595(11) 0.0839(5) Uani 1 1 d . . . . .
Br2 Br 0.50905(14) 0.45519(11) -0.27491(11) 0.0934(5) Uani 1 1 d . . . . .
Br1 Br 0.14483(17) 0.49371(12) -0.10025(11) 0.1085(6) Uani 1 1 d . . . . .
O009 O 0.6163(4) 0.0036(4) 0.0373(3) 0.0231(11) Uani 1 1 d . . . . .
O00A O 0.2640(5) 0.0816(4) 0.2770(4) 0.0389(15) Uani 1 1 d . . . . .
O00B O 0.3068(5) 0.2519(4) 0.1777(4) 0.0328(13) Uani 1 1 d . . . . .
O00C O 0.2263(5) 0.1140(4) 0.0523(4) 0.0303(13) Uani 1 1 d . . . . .
O00D O 0.4991(5) 0.2087(4) 0.0141(4) 0.0377(15) Uani 1 1 d . . . . .
O00E O 0.2037(5) -0.0514(5) 0.1463(4) 0.0430(16) Uani 1 1 d . . . . .
O00F O 0.6444(5) 0.1570(4) -0.0443(4) 0.0406(15) Uani 1 1 d . . . . .
N1 N 0.4810(6) 0.2576(5) 0.3500(4) 0.0271(15) Uani 1 1 d . . . . .
O00H O 0.5390(7) 0.9963(5) 0.2570(4) 0.0552(19) Uani 1 1 d . . . . .
N2 N 0.6541(6) 0.2323(5) 0.1855(4) 0.0277(15) Uani 1 1 d . . . . .
N00J N 1.1371(6) 0.8822(5) 0.9467(4) 0.0304(16) Uani 1 1 d . . . . .
O00K O 0.6865(7) 0.9572(5) 0.1942(5) 0.0547(19) Uani 1 1 d . . . . .
N6 N 0.9638(6) 0.4543(5) 0.4663(5) 0.0386(18) Uani 1 1 d . . . . .
N4 N 0.8503(6) 0.5947(6) 0.6899(5) 0.0418(19) Uani 1 1 d . . . . .
N3 N 0.7631(6) 0.5469(6) 0.6078(5) 0.0432(19) Uani 1 1 d . . . . .
C00O C 0.5670(7) 0.2084(6) -0.0359(6) 0.032(2) Uani 1 1 d . . . . .
C00P C 0.6450(7) 0.3862(6) 0.5053(5) 0.0325(19) Uani 1 1 d . . . . .
C00Q C 0.5556(7) 0.2717(6) -0.0921(5) 0.0293(18) Uani 1 1 d . . . . .
C00R C 0.2191(7) -0.0112(6) 0.2295(6) 0.034(2) Uani 1 1 d . . . . .
C00S C 0.2544(6) 0.2070(6) 0.0934(5) 0.0267(18) Uani 1 1 d . . . . .
C00T C 0.5392(8) 0.2197(6) 0.4033(6) 0.037(2) Uani 1 1 d . . . . .
H00T H 0.524170 0.149284 0.387111 0.044 Uiso 1 1 calc R U . . .
C00U C 0.9658(7) 0.7549(6) 0.7949(6) 0.0322(19) Uani 1 1 d . . . . .
C00V C 0.7264(8) 0.2109(7) 0.2457(6) 0.038(2) Uani 1 1 d . . . . .
H00V H 0.722714 0.142807 0.237372 0.046 Uiso 1 1 calc R U . . .
C00W C 0.6631(8) 0.3295(6) 0.1972(6) 0.040(2) Uani 1 1 d . . . . .
H00W H 0.613692 0.345712 0.156009 0.048 Uiso 1 1 calc R U . . .
C00X C 0.5041(8) 0.3578(6) 0.3730(6) 0.035(2) Uani 1 1 d . . . . .
H00X H 0.462712 0.384360 0.336022 0.042 Uiso 1 1 calc R U . . .
C00Y C 0.5862(8) 0.4246(6) 0.4488(6) 0.037(2) Uani 1 1 d . . . . .
H00Y H 0.601530 0.494392 0.461534 0.045 Uiso 1 1 calc R U . . .
C00Z C 0.6240(9) 0.9560(6) 0.2474(6) 0.041(2) Uani 1 1 d . . . . .
C010 C 0.8152(7) 0.3859(6) 0.3312(5) 0.0299(19) Uani 1 1 d . . . . .
C011 C 0.7347(8) 0.4522(7) 0.5879(6) 0.040(2) Uani 1 1 d . . . . .
H011 H 0.770641 0.423566 0.625630 0.048 Uiso 1 1 calc R U . . .
C012 C 0.1798(8) -0.0755(7) 0.2780(6) 0.041(2) Uani 1 1 d . . . . .
C013 C 0.6207(9) 0.2807(7) 0.4813(6) 0.045(2) Uani 1 1 d . . . . .
H013 H 0.659289 0.251969 0.517788 0.054 Uiso 1 1 calc R U . . .
C014 C 0.8766(7) 0.6898(7) 0.7124(6) 0.038(2) Uani 1 1 d . . . . .
H014 H 0.839074 0.719434 0.676268 0.046 Uiso 1 1 calc R U . . .
C015 C 0.7427(8) 0.4080(6) 0.2679(6) 0.041(2) Uani 1 1 d . . . . .
H015 H 0.747582 0.475236 0.272854 0.049 Uiso 1 1 calc R U . . .
C016 C 0.2247(6) 0.2770(6) 0.0475(5) 0.0271(18) Uani 1 1 d . . . . .
C017 C 1.1091(7) 0.7821(6) 0.9263(5) 0.034(2) Uani 1 1 d . . . . .
H017 H 1.148751 0.755259 0.963993 0.040 Uiso 1 1 calc R U . . .
C018 C 1.0242(7) 0.7168(6) 0.8521(6) 0.037(2) Uani 1 1 d . . . . .
H018 H 1.006281 0.647375 0.840481 0.044 Uiso 1 1 calc R U . . .
C32 C 0.8968(8) 0.4697(7) 0.4065(6) 0.038(2) Uani 1 1 d . . . . .
H32 H 0.899269 0.536285 0.410370 0.046 Uiso 1 1 calc R U . . .
C01A C 1.0797(8) 0.9199(6) 0.8924(6) 0.046(3) Uani 1 1 d . . . . .
H01A H 1.098890 0.989615 0.905615 0.055 Uiso 1 1 calc R U . . .
C01B C 0.7012(9) 0.7898(7) 0.4159(6) 0.047(3) Uani 1 1 d . . . . .
C01C C 0.5303(9) 0.3815(7) -0.1982(7) 0.046(3) Uani 1 1 d . . . . .
C01D C 0.6164(8) 0.2614(7) -0.1572(6) 0.040(2) Uani 1 1 d . . . . .
H01D H 0.666880 0.217054 -0.164968 0.048 Uiso 1 1 calc R U . . .
C01E C 0.8060(7) 0.2854(6) 0.3195(5) 0.036(2) Uani 1 1 d . . . . .
H01E H 0.852998 0.267448 0.360736 0.043 Uiso 1 1 calc R U . . .
C01F C 0.9927(8) 0.8585(7) 0.8173(7) 0.048(3) Uani 1 1 d . . . . .
H01F H 0.952350 0.887315 0.781795 0.058 Uiso 1 1 calc R U . . .
C01G C 0.4705(9) 0.3958(8) -0.1317(8) 0.055(3) Uani 1 1 d . . . . .
H01G H 0.422038 0.441883 -0.123179 0.066 Uiso 1 1 calc R U . . .
C01H C 0.6522(9) 0.8980(7) 0.3082(6) 0.041(2) Uani 1 1 d . . . . .
C01I C 0.1752(9) 0.4034(8) -0.0405(8) 0.054(3) Uani 1 1 d . . . . .
C01J C 0.6031(9) 0.3169(7) -0.2119(7) 0.049(3) Uani 1 1 d . . . . .
H01J H 0.643496 0.309630 -0.256910 0.059 Uiso 1 1 calc R U . . .
C01K C 0.1250(9) -0.1760(7) 0.2339(7) 0.052(3) Uani 1 1 d . . . . .
H01K H 0.110155 -0.205472 0.171086 0.063 Uiso 1 1 calc R U . . .
C01L C 0.4836(8) 0.3402(7) -0.0775(7) 0.045(2) Uani 1 1 d . . . . .
H01L H 0.444403 0.348835 -0.031655 0.054 Uiso 1 1 calc R U . . .
C01M C 0.1942(9) 0.2408(7) -0.0453(6) 0.050(3) Uani 1 1 d . . . . .
H01M H 0.190667 0.172318 -0.078867 0.060 Uiso 1 1 calc R U . . .
C01N C 0.0909(10) -0.2349(8) 0.2807(9) 0.061(3) Uani 1 1 d . . . . .
H01N H 0.053113 -0.303180 0.249859 0.073 Uiso 1 1 calc R U . . .
C01O C 0.2289(9) 0.3787(7) 0.0955(7) 0.050(3) Uani 1 1 d . . . . .
H01O H 0.249321 0.404546 0.158379 0.060 Uiso 1 1 calc R U . . .
C01P C 0.5907(9) 0.8962(8) 0.3712(7) 0.054(3) Uani 1 1 d . . . . .
H01P H 0.532120 0.932350 0.378017 0.065 Uiso 1 1 calc R U . . .
C01Q C 0.1688(11) 0.3046(8) -0.0894(7) 0.063(3) Uani 1 1 d . . . . .
H01Q H 0.147553 0.279393 -0.152305 0.076 Uiso 1 1 calc R U . . .
C01R C 0.2033(11) 0.4429(7) 0.0519(8) 0.064(3) Uani 1 1 d . . . . .
H01R H 0.205257 0.511230 0.084572 0.077 Uiso 1 1 calc R U . . .
C01S C 0.1133(9) -0.1916(9) 0.3716(8) 0.058(3) Uani 1 1 d . . . . .
C01T C 0.2015(13) -0.0347(9) 0.3702(7) 0.082(4) Uani 1 1 d . . . . .
H01T H 0.239892 0.033328 0.401860 0.099 Uiso 1 1 calc R U . . .
C01U C 0.7629(13) 0.7895(10) 0.3545(8) 0.079(4) Uani 1 1 d . . . . .
H01U H 0.821089 0.752799 0.347669 0.095 Uiso 1 1 calc R U . . .
C01V C 0.6141(10) 0.8412(8) 0.4253(8) 0.058(3) Uani 1 1 d . . . . .
H01V H 0.570934 0.839610 0.467170 0.070 Uiso 1 1 calc R U . . .
C01W C 0.7383(12) 0.8449(10) 0.3013(8) 0.074(4) Uani 1 1 d . . . . .
H01W H 0.781922 0.845837 0.259530 0.089 Uiso 1 1 calc R U . . .
C01X C 0.1671(14) -0.0930(11) 0.4175(9) 0.097(5) Uani 1 1 d . . . . .
H01X H 0.181076 -0.064141 0.480195 0.117 Uiso 1 1 calc R U . . .
O2 O 0.082(2) 1.008(2) 0.7397(18) 0.120(8) Uani 0.5 1 d . . P . .
H2A H 0.145551 1.005665 0.766595 0.180 Uiso 0.5 1 calc R U P . .
C4 C 0.060(4) 0.943(3) 0.648(2) 0.134(16) Uani 0.5 1 d . . P . .
H4A H -0.007937 0.889783 0.632810 0.201 Uiso 0.5 1 calc R U P . .
H4B H 0.124996 0.912235 0.637132 0.201 Uiso 0.5 1 calc R U P . .
H4C H 0.047187 0.981415 0.610789 0.201 Uiso 0.5 1 calc R U P . .
O7 O 0.4317(4) 0.0709(4) 0.1496(3) 0.0224(11) Uani 1 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
Zn3 O009 2.039(5) . ?
Zn3 O7 2.098(5) 2_655 ?
Zn3 N00J 2.110(6) 2_766 ?
Zn3 O00E 2.133(6) 2_655 ?
Zn3 O00F 2.153(6) . ?
Zn3 O00C 2.197(5) 2_655 ?
Zn3 Zn2 3.1183(12) 2_655 ?
Zn3 Zn5 3.1417(12) 2_655 ?
Zn5 O7 1.924(5) . ?
Zn5 O00B 1.939(5) . ?
Zn5 O00A 1.942(6) . ?
Zn5 N1 2.030(6) . ?
Zn2 O009 1.969(5) . ?
Zn2 O00D 1.991(5) . ?
Zn2 O7 2.000(5) . ?
Zn2 N2 2.192(6) . ?
Zn2 O009 2.210(5) 2_655 ?
Zn2 Zn2 3.0954(17) 2_655 ?
Br4 C01B 1.906(9) . ?
Br3 C01S 1.905(9) . ?
Br2 C01C 1.904(8) . ?
Br1 C01I 1.909(8) . ?
O00A C00R 1.260(10) . ?
O00B C00S 1.287(9) . ?
O00C C00S 1.227(9) . ?
O00D C00O 1.246(11) . ?
O00E C00R 1.238(10) . ?
O00F C00O 1.261(10) . ?
N1 C00X 1.323(10) . ?
N1 C00T 1.327(10) . ?
O00H C00Z 1.247(12) . ?
N2 C00W 1.324(10) . ?
N2 C00V 1.339(10) . ?
N00J C017 1.330(10) . ?
N00J C01A 1.331(10) . ?
O00K C00Z 1.243(12) . ?
N6 C32 1.253(11) . ?
N6 N6 1.418(13) 2_766 ?
N4 C014 1.256(11) . ?
N4 N3 1.421(9) . ?
N3 C011 1.259(11) . ?
C00O C00Q 1.500(11) . ?
C00P C00Y 1.373(12) . ?
C00P C013 1.394(12) . ?
C00P C011 1.476(11) . ?
C00Q C01D 1.366(12) . ?
C00Q C01L 1.383(12) . ?
C00R C012 1.488(12) . ?
C00S C016 1.491(10) . ?
C00T C013 1.372(12) . ?
C00T H00T 0.9300 . ?
C00U C01F 1.372(12) . ?
C00U C018 1.376(12) . ?
C00U C014 1.469(11) . ?
C00V C01E 1.381(11) . ?
C00V H00V 0.9300 . ?
C00W C015 1.381(12) . ?
C00W H00W 0.9300 . ?
C00X C00Y 1.375(11) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z C01H 1.525(12) . ?
C010 C01E 1.370(11) . ?
C010 C015 1.383(11) . ?
C010 C32 1.456(11) . ?
C011 H011 0.9300 . ?
C012 C01K 1.365(13) . ?
C012 C01T 1.365(14) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C016 C01M 1.372(12) . ?
C016 C01O 1.379(12) . ?
C017 C018 1.373(11) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C32 H32 0.9300 . ?
C01A C01F 1.379(12) . ?
C01A H01A 0.9300 . ?
C01B C01U 1.343(16) . ?
C01B C01V 1.360(15) . ?
C01C C01J 1.351(14) . ?
C01C C01G 1.372(15) . ?
C01D C01J 1.390(12) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01G C01L 1.384(13) . ?
C01G H01G 0.9300 . ?
C01H C01W 1.364(14) . ?
C01H C01P 1.368(14) . ?
C01I C01Q 1.341(15) . ?
C01I C01R 1.365(15) . ?
C01J H01J 0.9300 . ?
C01K C01N 1.388(14) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01M C01Q 1.382(13) . ?
C01M H01M 0.9300 . ?
C01N C01S 1.346(16) . ?
C01N H01N 0.9300 . ?
C01O C01R 1.379(13) . ?
C01O H01O 0.9300 . ?
C01P C01V 1.391(13) . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01S C01X 1.343(17) . ?
C01T C01X 1.386(15) . ?
C01T H01T 0.9300 . ?
C01U C01W 1.387(14) . ?
C01U H01U 0.9300 . ?
C01V H01V 0.9300 . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
O2 C4 1.41(3) . ?
O2 H2A 0.8200 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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
O009 Zn3 O7 83.95(19) . 2_655 ?
O009 Zn3 N00J 96.6(2) . 2_766 ?
O7 Zn3 N00J 178.1(2) 2_655 2_766 ?
O009 Zn3 O00E 172.6(2) . 2_655 ?
O7 Zn3 O00E 91.0(2) 2_655 2_655 ?
N00J Zn3 O00E 88.7(2) 2_766 2_655 ?
O009 Zn3 O00F 89.4(2) . . ?
O7 Zn3 O00F 90.5(2) 2_655 . ?
N00J Zn3 O00F 91.4(2) 2_766 . ?
O00E Zn3 O00F 85.3(3) 2_655 . ?
O009 Zn3 O00C 88.0(2) . 2_655 ?
O7 Zn3 O00C 86.92(19) 2_655 2_655 ?
N00J Zn3 O00C 91.2(2) 2_766 2_655 ?
O00E Zn3 O00C 97.1(2) 2_655 2_655 ?
O00F Zn3 O00C 176.5(2) . 2_655 ?
O009 Zn3 Zn2 44.95(14) . 2_655 ?
O7 Zn3 Zn2 39.31(13) 2_655 2_655 ?
N00J Zn3 Zn2 140.96(19) 2_766 2_655 ?
O00E Zn3 Zn2 130.29(15) 2_655 2_655 ?
O00F Zn3 Zn2 93.96(17) . 2_655 ?
O00C Zn3 Zn2 82.53(15) 2_655 2_655 ?
O009 Zn3 Zn5 109.68(14) . 2_655 ?
O7 Zn3 Zn5 36.71(14) 2_655 2_655 ?
N00J Zn3 Zn5 141.60(19) 2_766 2_655 ?
O00E Zn3 Zn5 68.38(16) 2_655 2_655 ?
O00F Zn3 Zn5 115.66(15) . 2_655 ?
O00C Zn3 Zn5 63.17(14) 2_655 2_655 ?
Zn2 Zn3 Zn5 67.48(3) 2_655 2_655 ?
O7 Zn5 O00B 107.2(2) . . ?
O7 Zn5 O00A 107.2(2) . . ?
O00B Zn5 O00A 122.0(3) . . ?
O7 Zn5 N1 113.0(2) . . ?
O00B Zn5 N1 105.5(2) . . ?
O00A Zn5 N1 102.0(2) . . ?
O7 Zn5 Zn3 40.66(14) . 2_655 ?
O00B Zn5 Zn3 91.39(16) . 2_655 ?
O00A Zn5 Zn3 85.80(17) . 2_655 ?
N1 Zn5 Zn3 153.08(19) . 2_655 ?
O009 Zn2 O00D 126.5(2) . . ?
O009 Zn2 O7 105.2(2) . . ?
O00D Zn2 O7 125.9(2) . . ?
O009 Zn2 N2 101.5(2) . . ?
O00D Zn2 N2 89.6(2) . . ?
O7 Zn2 N2 95.1(2) . . ?
O009 Zn2 O009 84.6(2) . 2_655 ?
O00D Zn2 O009 87.7(2) . 2_655 ?
O7 Zn2 O009 82.01(19) . 2_655 ?
N2 Zn2 O009 173.9(2) . 2_655 ?
O009 Zn2 Zn2 45.29(14) . 2_655 ?
O00D Zn2 Zn2 110.48(18) . 2_655 ?
O7 Zn2 Zn2 93.89(14) . 2_655 ?
N2 Zn2 Zn2 146.72(18) . 2_655 ?
O009 Zn2 Zn2 39.29(13) 2_655 2_655 ?
O009 Zn2 Zn3 100.00(15) . 2_655 ?
O00D Zn2 Zn3 107.61(17) . 2_655 ?
O7 Zn2 Zn3 41.63(13) . 2_655 ?
N2 Zn2 Zn3 135.71(18) . 2_655 ?
O009 Zn2 Zn3 40.68(13) 2_655 2_655 ?
Zn2 Zn2 Zn3 64.48(3) 2_655 2_655 ?
Zn2 O009 Zn3 111.6(2) . . ?
Zn2 O009 Zn2 95.4(2) . 2_655 ?
Zn3 O009 Zn2 94.4(2) . 2_655 ?
C00R O00A Zn5 121.0(5) . . ?
C00S O00B Zn5 115.1(5) . . ?
C00S O00C Zn3 140.4(5) . 2_655 ?
C00O O00D Zn2 109.4(5) . . ?
C00R O00E Zn3 135.7(5) . 2_655 ?
C00O O00F Zn3 153.4(6) . . ?
C00X N1 C00T 118.3(7) . . ?
C00X N1 Zn5 121.2(5) . . ?
C00T N1 Zn5 120.5(5) . . ?
C00W N2 C00V 117.5(7) . . ?
C00W N2 Zn2 121.7(5) . . ?
C00V N2 Zn2 120.9(5) . . ?
C017 N00J C01A 118.2(7) . . ?
C017 N00J Zn3 120.9(5) . 2_766 ?
C01A N00J Zn3 120.1(6) . 2_766 ?
C32 N6 N6 112.9(9) . 2_766 ?
C014 N4 N3 111.5(7) . . ?
C011 N3 N4 110.7(8) . . ?
O00D C00O O00F 124.8(7) . . ?
O00D C00O C00Q 118.5(8) . . ?
O00F C00O C00Q 116.7(8) . . ?
C00Y C00P C013 118.1(7) . . ?
C00Y C00P C011 122.3(8) . . ?
C013 C00P C011 119.6(8) . . ?
C01D C00Q C01L 120.5(8) . . ?
C01D C00Q C00O 119.8(8) . . ?
C01L C00Q C00O 119.6(8) . . ?
O00E C00R O00A 124.9(8) . . ?
O00E C00R C012 118.4(7) . . ?
O00A C00R C012 116.6(8) . . ?
O00C C00S O00B 124.4(7) . . ?
O00C C00S C016 120.6(7) . . ?
O00B C00S C016 114.9(7) . . ?
N1 C00T C013 122.4(8) . . ?
N1 C00T H00T 118.8 . . ?
C013 C00T H00T 118.8 . . ?
C01F C00U C018 117.7(7) . . ?
C01F C00U C014 119.5(8) . . ?
C018 C00U C014 122.8(8) . . ?
N2 C00V C01E 123.0(8) . . ?
N2 C00V H00V 118.5 . . ?
C01E C00V H00V 118.5 . . ?
N2 C00W C015 122.9(8) . . ?
N2 C00W H00W 118.6 . . ?
C015 C00W H00W 118.6 . . ?
N1 C00X C00Y 123.5(8) . . ?
N1 C00X H00X 118.3 . . ?
C00Y C00X H00X 118.3 . . ?
C00P C00Y C00X 118.6(8) . . ?
C00P C00Y H00Y 120.7 . . ?
C00X C00Y H00Y 120.7 . . ?
O00K C00Z O00H 127.8(8) . . ?
O00K C00Z C01H 117.2(9) . . ?
O00H C00Z C01H 115.1(9) . . ?
C01E C010 C015 117.8(7) . . ?
C01E C010 C32 123.3(7) . . ?
C015 C010 C32 118.9(7) . . ?
N3 C011 C00P 120.6(8) . . ?
N3 C011 H011 119.7 . . ?
C00P C011 H011 119.7 . . ?
C01K C012 C01T 118.0(9) . . ?
C01K C012 C00R 122.3(9) . . ?
C01T C012 C00R 119.7(8) . . ?
C00T C013 C00P 119.2(8) . . ?
C00T C013 H013 120.4 . . ?
C00P C013 H013 120.4 . . ?
N4 C014 C00U 121.0(8) . . ?
N4 C014 H014 119.5 . . ?
C00U C014 H014 119.5 . . ?
C00W C015 C010 119.5(8) . . ?
C00W C015 H015 120.2 . . ?
C010 C015 H015 120.2 . . ?
C01M C016 C01O 118.2(8) . . ?
C01M C016 C00S 119.8(7) . . ?
C01O C016 C00S 121.9(7) . . ?
N00J C017 C018 122.7(8) . . ?
N00J C017 H017 118.6 . . ?
C018 C017 H017 118.6 . . ?
C017 C018 C00U 119.5(8) . . ?
C017 C018 H018 120.3 . . ?
C00U C018 H018 120.3 . . ?
N6 C32 C010 121.7(8) . . ?
N6 C32 H32 119.1 . . ?
C010 C32 H32 119.1 . . ?
N00J C01A C01F 121.9(8) . . ?
N00J C01A H01A 119.0 . . ?
C01F C01A H01A 119.0 . . ?
C01U C01B C01V 121.3(9) . . ?
C01U C01B Br4 119.3(8) . . ?
C01V C01B Br4 119.4(8) . . ?
C01J C01C C01G 122.7(8) . . ?
C01J C01C Br2 118.5(8) . . ?
C01G C01C Br2 118.8(7) . . ?
C00Q C01D C01J 120.3(9) . . ?
C00Q C01D H01D 119.9 . . ?
C01J C01D H01D 119.9 . . ?
C010 C01E C00V 119.3(7) . . ?
C010 C01E H01E 120.3 . . ?
C00V C01E H01E 120.3 . . ?
C00U C01F C01A 120.0(8) . . ?
C00U C01F H01F 120.0 . . ?
C01A C01F H01F 120.0 . . ?
C01C C01G C01L 118.7(9) . . ?
C01C C01G H01G 120.6 . . ?
C01L C01G H01G 120.6 . . ?
C01W C01H C01P 117.4(9) . . ?
C01W C01H C00Z 121.6(9) . . ?
C01P C01H C00Z 121.0(9) . . ?
C01Q C01I C01R 122.3(8) . . ?
C01Q C01I Br1 119.8(8) . . ?
C01R C01I Br1 118.0(8) . . ?
C01C C01J C01D 118.4(9) . . ?
C01C C01J H01J 120.8 . . ?
C01D C01J H01J 120.8 . . ?
C012 C01K C01N 121.3(10) . . ?
C012 C01K H01K 119.3 . . ?
C01N C01K H01K 119.3 . . ?
C00Q C01L C01G 119.3(10) . . ?
C00Q C01L H01L 120.3 . . ?
C01G C01L H01L 120.3 . . ?
C016 C01M C01Q 120.9(9) . . ?
C016 C01M H01M 119.5 . . ?
C01Q C01M H01M 119.5 . . ?
C01S C01N C01K 118.9(10) . . ?
C01S C01N H01N 120.6 . . ?
C01K C01N H01N 120.6 . . ?
C016 C01O C01R 121.2(9) . . ?
C016 C01O H01O 119.4 . . ?
C01R C01O H01O 119.4 . . ?
C01H C01P C01V 121.3(10) . . ?
C01H C01P H01P 119.4 . . ?
C01V C01P H01P 119.4 . . ?
C01I C01Q C01M 119.1(10) . . ?
C01I C01Q H01Q 120.4 . . ?
C01M C01Q H01Q 120.4 . . ?
C01I C01R C01O 118.2(9) . . ?
C01I C01R H01R 120.9 . . ?
C01O C01R H01R 120.9 . . ?
C01X C01S C01N 121.5(10) . . ?
C01X C01S Br3 119.5(9) . . ?
C01N C01S Br3 118.9(9) . . ?
C012 C01T C01X 121.0(11) . . ?
C012 C01T H01T 119.5 . . ?
C01X C01T H01T 119.5 . . ?
C01B C01U C01W 118.7(11) . . ?
C01B C01U H01U 120.6 . . ?
C01W C01U H01U 120.6 . . ?
C01B C01V C01P 119.0(10) . . ?
C01B C01V H01V 120.5 . . ?
C01P C01V H01V 120.5 . . ?
C01H C01W C01U 122.3(11) . . ?
C01H C01W H01W 118.9 . . ?
C01U C01W H01W 118.9 . . ?
C01S C01X C01T 119.3(12) . . ?
C01S C01X H01X 120.4 . . ?
C01T C01X H01X 120.4 . . ?
C4 O2 H2A 109.5 . . ?
O2 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Zn5 O7 Zn2 124.7(2) . . ?
Zn5 O7 Zn3 102.6(2) . 2_655 ?
Zn2 O7 Zn3 99.1(2) . 2_655 ?

_refine_diff_density_max         1.521
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.146

