# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

 
data_mm419
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
 '2(C36 H24 I6 N12 Zn3), 2(C10 H10 Fe), C6 H5 N O2, 4(C6 H12) [+ solvent]' 
_chemical_formula_sum
 'C122 H121 Fe2 I12 N25 O2 Zn6 [+ solvent]' 
_chemical_formula_weight          3996.15

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'
 'Fe'  'Fe'   0.3463   0.8444
 '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'
 'I'  'I'  -0.4742   1.8119
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 2yc'
 
_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+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    35.0063(17)
_cell_length_b                    15.0958(7)
_cell_length_c                    30.2162(15)
_cell_angle_alpha                 90
_cell_angle_beta                  102.0881(19)
_cell_angle_gamma                 90
_cell_volume                      15613.6(13)
_cell_formula_units_Z             4
_cell_measurement_temperature     200(2)
_cell_measurement_reflns_used     9588 
_cell_measurement_theta_min       2.45 
_cell_measurement_theta_max       28.23 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             purple 
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.700          
_exptl_crystal_F_000              7648
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.240
_exptl_crystal_size_mid           0.180
_exptl_crystal_size_min           0.160
_exptl_absorpt_coefficient_mu     3.508
_shelx_estimated_absorpt_T_min    0.486
_shelx_estimated_absorpt_T_max    0.604
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6042
_exptl_absorpt_correction_T_max   0.7457
_exptl_absorpt_process_details    'SADABS, Bruker (2003)' 
  
_exptl_special_details 
; 
 Data collection is performed with three batch runs at phi = 0.00 deg 
 (650 frames), at phi = 120.00 deg (650 frames), and at phi = 240.00 deg 
 (650 frames). 
 Frame width = 0.30 deg in omega. 
 Data is merged, corrected for decay (if any), and treated with multi-scan 
 absorption corrections (if required). All symmetry-equivalent reflections 
 are merged for centrosymmetric data. 
 Friedel pairs are not merged for noncentrosymmetric data. 
; 
  
_diffrn_ambient_temperature       200(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             134042
_diffrn_reflns_av_unetI/netI      0.0277
_diffrn_reflns_av_R_equivalents   0.0464
_diffrn_reflns_limit_h_min        -41
_diffrn_reflns_limit_h_max        42
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -36
_diffrn_reflns_limit_l_max        36
_diffrn_reflns_theta_min          1.190
_diffrn_reflns_theta_max          25.442
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.992
_diffrn_measured_fraction_theta_full  0.995
_diffrn_reflns_Laue_measured_fraction_max    0.992
_diffrn_reflns_Laue_measured_fraction_full   0.995
_diffrn_reflns_point_group_measured_fraction_max   0.992
_diffrn_reflns_point_group_measured_fraction_full  0.995
_reflns_number_total              14326
_reflns_number_gt                 12111
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'APEX II, Bruker (2009)' 
_computing_cell_refinement        'APEX II, Bruker (2009)' 
_computing_data_reduction         'XPREP, Bruker (2009)' 
_computing_structure_solution     'SHELXS-03 (Sheldrick, 2003)' 
_computing_structure_refinement   'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'MERCURY (Macrae et al., 2008)' 
_computing_publication_material   
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;




_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)+(0.0510P)²+295.4864P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          14326
_refine_ls_number_parameters      810
_refine_ls_number_restraints      165
_refine_ls_R_factor_all           0.0739
_refine_ls_R_factor_gt            0.0633
_refine_ls_wR_factor_ref          0.1655
_refine_ls_wR_factor_gt           0.1591
_refine_ls_goodness_of_fit_ref    1.093
_refine_ls_restrained_S_all       1.091
_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 0.37178(3) -0.09172(6) 0.44920(4) 0.0522(3) Uani 1 1 d . . . . .
I2 I 0.3874(4) -0.2372(8) 0.4100(9) 0.108(4) Uani 0.28(5) 1 d . . P A 1
I3B I 0.35327(3) -0.07000(8) 0.52422(3) 0.1119(4) Uani 1 1 d . . . . .
I2B I 0.3835(2) -0.2392(2) 0.4185(3) 0.0917(14) Uani 0.72(5) 1 d . . P A 2
Zn4 Zn 0.1736(3) 0.6414(8) 0.2724(3) 0.0399(10) Uani 0.63(3) 1 d . . P B 1
I5 I 0.12869(16) 0.6627(4) 0.19539(16) 0.0633(9) Uani 0.63(3) 1 d . . P B 1
I6 I 0.23283(14) 0.7398(3) 0.29605(12) 0.0630(10) Uani 0.63(3) 1 d . . P B 1
Zn4B Zn 0.1792(7) 0.6417(14) 0.2811(8) 0.061(4) Uani 0.37(3) 1 d . . P B 4
I5B I 0.1386(7) 0.6764(11) 0.2032(6) 0.096(3) Uani 0.37(3) 1 d . . P B 4
I6B I 0.2414(5) 0.7248(10) 0.3123(11) 0.113(5) Uani 0.37(3) 1 d . . P B 4
Zn7 Zn 0.08051(3) -0.11966(5) 0.09369(3) 0.0375(2) Uani 1 1 d . . . . .
I8 I 0.11580(2) -0.23401(4) 0.05670(2) 0.0656(2) Uani 1 1 d . . . . .
I9 I 0.02662(2) -0.14522(5) 0.13634(2) 0.06527(19) Uani 1 1 d . . . . .
N10 N 0.32926(18) -0.0283(4) 0.4028(2) 0.0422(15) Uani 1 1 d . . . . .
C11 C 0.3235(2) 0.0575(5) 0.4061(3) 0.052(2) Uani 1 1 d . . . . .
H11 H 0.3394 0.0889 0.4304 0.062 Uiso 1 1 calc R U . . .
C12 C 0.2956(2) 0.1043(5) 0.3763(3) 0.051(2) Uani 1 1 d . . . . .
H12 H 0.2934 0.1666 0.3795 0.061 Uiso 1 1 calc R U . . .
C13 C 0.2710(2) 0.0604(4) 0.3420(2) 0.0355(16) Uani 1 1 d . . . . .
C14 C 0.2762(3) -0.0299(5) 0.3388(3) 0.066(3) Uani 1 1 d . . . . .
H14 H 0.2600 -0.0632 0.3155 0.079 Uiso 1 1 calc R U . . .
C15 C 0.3052(3) -0.0711(5) 0.3702(3) 0.061(3) Uani 1 1 d . . . . .
H15 H 0.3080 -0.1335 0.3683 0.073 Uiso 1 1 calc R U . . .
C16 C 0.2400(2) 0.1068(5) 0.3092(2) 0.0380(16) Uani 1 1 d . . . . .
N17 N 0.23472(18) 0.1920(4) 0.3141(2) 0.0380(14) Uani 1 1 d . . . . .
C18 C 0.2065(2) 0.2281(5) 0.2830(2) 0.0370(16) Uani 1 1 d . . . . .
N19 N 0.18314(18) 0.1839(4) 0.2491(2) 0.0399(14) Uani 1 1 d . . . . .
C20 C 0.1920(2) 0.0980(5) 0.2469(2) 0.0354(16) Uani 1 1 d . . . . .
N21 N 0.22108(18) 0.0566(4) 0.2750(2) 0.0396(14) Uani 1 1 d . . . . .
C22 C 0.1997(2) 0.3257(5) 0.2835(3) 0.0419(18) Uani 1 1 d . . . . .
C23 C 0.2224(2) 0.3812(5) 0.3146(3) 0.0472(19) Uani 1 1 d . . . . .
H23 H 0.2423 0.3580 0.3380 0.057 Uiso 1 1 calc R U . . .
C24 C 0.2156(3) 0.4709(5) 0.3110(3) 0.048(2) Uani 1 1 d . . . . .
H24 H 0.2318 0.5091 0.3319 0.058 Uiso 1 1 calc R U . . .
N25 N 0.1877(2) 0.5067(4) 0.2800(2) 0.0447(15) Uani 1 1 d . . . . .
C26 C 0.1658(3) 0.4528(6) 0.2501(4) 0.069(3) Uani 1 1 d . . . . .
H26 H 0.1456 0.4776 0.2275 0.083 Uiso 1 1 calc R U . . .
C27 C 0.1714(3) 0.3634(5) 0.2507(3) 0.067(3) Uani 1 1 d . . . . .
H27 H 0.1557 0.3272 0.2283 0.080 Uiso 1 1 calc R U . . .
C28 C 0.1689(2) 0.0472(4) 0.2084(2) 0.0372(16) Uani 1 1 d . . . . .
C29 C 0.1753(2) -0.0420(5) 0.2017(3) 0.0429(18) Uani 1 1 d . . . . .
H29 H 0.1960 -0.0725 0.2209 0.051 Uiso 1 1 calc R U . . .
C30 C 0.1510(2) -0.0858(5) 0.1665(3) 0.0429(18) Uani 1 1 d . . . . .
H30 H 0.1554 -0.1470 0.1623 0.051 Uiso 1 1 calc R U . . .
N31 N 0.12197(18) -0.0468(4) 0.1386(2) 0.0394(14) Uani 1 1 d . . . . .
C32 C 0.1166(3) 0.0383(5) 0.1447(3) 0.070(3) Uani 1 1 d . . . . .
H32 H 0.0957 0.0671 0.1248 0.083 Uiso 1 1 calc R U . . .
C33 C 0.1395(3) 0.0878(5) 0.1781(3) 0.067(3) Uani 1 1 d . . . . .
H33 H 0.1351 0.1496 0.1802 0.080 Uiso 1 1 calc R U . . .
N34 N 0.06208(17) -0.0216(4) 0.0457(2) 0.0369(13) Uani 1 1 d . . . . .
C35 C 0.0349(2) 0.0384(5) 0.0500(3) 0.0404(17) Uani 1 1 d . . . . .
H35 H 0.0196 0.0287 0.0720 0.048 Uiso 1 1 calc R U . . .
C36 C 0.0284(2) 0.1133(5) 0.0239(3) 0.0378(16) Uani 1 1 d . . . . .
H36 H 0.0092 0.1550 0.0285 0.045 Uiso 1 1 calc R U . . .
C37 C 0.04944(19) 0.1279(4) -0.0086(2) 0.0310(14) Uani 1 1 d . . . . .
C38 C 0.0758(2) 0.0640(5) -0.0148(3) 0.049(2) Uani 1 1 d . . . . .
H38 H 0.0901 0.0704 -0.0381 0.058 Uiso 1 1 calc R U . . .
C39 C 0.0814(2) -0.0085(5) 0.0126(3) 0.0458(19) Uani 1 1 d . . . . .
H39 H 0.0999 -0.0517 0.0079 0.055 Uiso 1 1 calc R U . . .
C40 C 0.04525(19) 0.2103(5) -0.0356(2) 0.0336(15) Uani 1 1 d . . . . .
N41 N 0.01792(17) 0.2680(4) -0.0295(2) 0.0383(14) Uani 1 1 d . . . . .
C42 C 0.01408(19) 0.3381(5) -0.0577(2) 0.0349(15) Uani 1 1 d . . . . .
N43 N 0.03515(18) 0.3545(4) -0.0884(2) 0.0396(14) Uani 1 1 d . . . . .
C44 C 0.0633(2) 0.2955(5) -0.0892(2) 0.0381(16) Uani 1 1 d . . . . .
N45 N 0.06913(17) 0.2224(4) -0.0644(2) 0.0382(14) Uani 1 1 d . . . . .
C46 C -0.0183(2) 0.4002(5) -0.0552(2) 0.0355(15) Uani 1 1 d . . . . .
C47 C -0.0340(2) 0.4054(5) -0.0171(3) 0.0460(19) Uani 1 1 d . . . . .
H47 H -0.0236 0.3698 0.0085 0.055 Uiso 1 1 calc R U . . .
C48 C -0.0642(2) 0.4610(6) -0.0159(3) 0.0474(19) Uani 1 1 d . . . . .
H48 H -0.0744 0.4634 0.0109 0.057 Uiso 1 1 calc R U . . .
N49 N -0.08034(18) 0.5128(4) -0.0510(2) 0.0421(15) Uani 1 1 d . . . . .
C50 C -0.0654(3) 0.5064(8) -0.0873(3) 0.077(3) Uani 1 1 d . . . . .
H50 H -0.0765 0.5420 -0.1127 0.092 Uiso 1 1 calc R U . . .
C51 C -0.0347(3) 0.4516(7) -0.0911(3) 0.067(3) Uani 1 1 d . . . . .
H51 H -0.0252 0.4498 -0.1183 0.081 Uiso 1 1 calc R U . . .
C52 C 0.0900(2) 0.3120(5) -0.1205(3) 0.0398(17) Uani 1 1 d . . . . .
C53 C 0.1238(3) 0.2652(6) -0.1164(3) 0.057(2) Uani 1 1 d . . . . .
H53 H 0.1300 0.2202 -0.0941 0.068 Uiso 1 1 calc R U . . .
C54 C 0.1492(3) 0.2834(6) -0.1447(3) 0.056(2) Uani 1 1 d . . . . .
H54 H 0.1732 0.2520 -0.1407 0.067 Uiso 1 1 calc R U . . .
N55 N 0.1408(2) 0.3442(4) -0.1777(2) 0.0457(16) Uani 1 1 d . . . . .
C56 C 0.1080(3) 0.3891(7) -0.1811(4) 0.071(3) Uani 1 1 d . . . . .
H56 H 0.1018 0.4325 -0.2042 0.085 Uiso 1 1 calc R U . . .
C57 C 0.0826(3) 0.3763(6) -0.1530(3) 0.060(2) Uani 1 1 d . . . . .
H57 H 0.0599 0.4120 -0.1560 0.073 Uiso 1 1 calc R U . . .
Fe61 Fe 0.21794(6) 0.07369(18) 1.02151(7) 0.1080(7) Uani 1 1 d . . . . .
C62 C 0.1993(4) 0.0706(16) 1.0816(5) 0.179(11) Uani 1 1 d G . . . .
H62 H 0.1739 0.0845 1.0862 0.215 Uiso 1 1 calc R U . . .
C63 C 0.2306(8) 0.1312(10) 1.0838(5) 0.220(14) Uani 1 1 d G . . . .
H63 H 0.2299 0.1928 1.0901 0.263 Uiso 1 1 calc R U . . .
C64 C 0.2632(4) 0.0837(17) 1.0749(5) 0.211(17) Uani 1 1 d G . . . .
H64 H 0.2881 0.1079 1.0742 0.253 Uiso 1 1 calc R U . . .
C65 C 0.2520(5) -0.0063(14) 1.0672(5) 0.158(10) Uani 1 1 d G . . . .
H65 H 0.2681 -0.0530 1.0605 0.189 Uiso 1 1 calc R U . . .
C66 C 0.2125(5) -0.0144(12) 1.0714(5) 0.154(8) Uani 1 1 d G . . . .
H66 H 0.1975 -0.0674 1.0679 0.185 Uiso 1 1 calc R U . . .
C67 C 0.1736(3) 0.1250(11) 0.9759(4) 0.132(7) Uani 1 1 d G . . . .
H67 H 0.1504 0.1489 0.9827 0.158 Uiso 1 1 calc R U . . .
C68 C 0.2084(5) 0.1727(9) 0.9748(5) 0.137(7) Uani 1 1 d G . . . .
H68 H 0.2125 0.2341 0.9807 0.164 Uiso 1 1 calc R U . . .
C69 C 0.2359(3) 0.1124(15) 0.9633(5) 0.164(10) Uani 1 1 d G . . . .
H69 H 0.2616 0.1264 0.9602 0.197 Uiso 1 1 calc R U . . .
C70 C 0.2181(5) 0.0274(11) 0.9573(4) 0.167(9) Uani 1 1 d G . . . .
H70 H 0.2299 -0.0253 0.9495 0.200 Uiso 1 1 calc R U . . .
C71 C 0.1796(5) 0.0352(9) 0.9651(5) 0.134(6) Uani 1 1 d G . . . .
H71 H 0.1612 -0.0114 0.9634 0.161 Uiso 1 1 calc R U . . .
C81 C 0.1307(7) 0.0734(17) 0.8021(11) 0.25(2) Uani 1 1 d D . . . .
H81A H 0.1394 0.1279 0.8196 0.297 Uiso 1 1 calc R U . . .
H81B H 0.1500 0.0616 0.7831 0.297 Uiso 1 1 calc R U . . .
C82 C 0.1339(8) -0.001(3) 0.8357(15) 0.39(3) Uani 1 1 d D . . . .
H82A H 0.1352 -0.0589 0.8205 0.463 Uiso 1 1 calc R U . . .
H82B H 0.1577 0.0056 0.8598 0.463 Uiso 1 1 calc R U . . .
C83 C 0.0983(12) 0.003(2) 0.8553(7) 0.38(4) Uani 1 1 d D . . . .
H83A H 0.0968 0.0608 0.8704 0.459 Uiso 1 1 calc R U . . .
H83B H 0.0986 -0.0448 0.8778 0.459 Uiso 1 1 calc R U . . .
C84 C 0.0641(8) -0.008(2) 0.8160(14) 0.37(3) Uani 1 1 d D . . . .
H84A H 0.0691 -0.0567 0.7960 0.442 Uiso 1 1 calc R U . . .
H84B H 0.0400 -0.0220 0.8270 0.442 Uiso 1 1 calc R U . . .
C85 C 0.0597(7) 0.078(3) 0.7912(13) 0.36(3) Uani 1 1 d D . . . .
H85A H 0.0356 0.0767 0.7673 0.430 Uiso 1 1 calc R U . . .
H85B H 0.0573 0.1265 0.8125 0.430 Uiso 1 1 calc R U . . .
C86 C 0.0931(11) 0.095(3) 0.7709(10) 0.34(3) Uani 1 1 d D . . . .
H86A H 0.0931 0.1577 0.7621 0.406 Uiso 1 1 calc R U . . .
H86B H 0.0906 0.0583 0.7432 0.406 Uiso 1 1 calc R U . . .
C91 C 0.4966(18) 1.275(8) 0.8611(17) 0.58(2) Uani 1 1 d D U . . .
H91A H 0.5252 1.2787 0.8634 0.692 Uiso 1 1 calc R U . . .
H91B H 0.4917 1.2860 0.8917 0.692 Uiso 1 1 calc R U . . .
C92 C 0.477(2) 1.348(3) 0.830(4) 0.58(2) Uani 1 1 d D U . . .
H92A H 0.4977 1.3925 0.8281 0.697 Uiso 1 1 calc R U . . .
H92B H 0.4580 1.3769 0.8448 0.697 Uiso 1 1 calc R U . . .
C93 C 0.457(2) 1.324(6) 0.782(3) 0.58(2) Uani 1 1 d D U . . .
H93A H 0.4372 1.3706 0.7713 0.696 Uiso 1 1 calc R U . . .
H93B H 0.4765 1.3272 0.7628 0.696 Uiso 1 1 calc R U . . .
C94 C 0.4368(19) 1.235(7) 0.774(2) 0.58(2) Uani 1 1 d D U . . .
H94A H 0.4429 1.2093 0.7464 0.697 Uiso 1 1 calc R U . . .
H94B H 0.4082 1.2457 0.7682 0.697 Uiso 1 1 calc R U . . .
C95 C 0.447(3) 1.168(4) 0.812(3) 0.58(2) Uani 1 1 d D U . . .
H95A H 0.4248 1.1645 0.8276 0.693 Uiso 1 1 calc R U . . .
H95B H 0.4489 1.1089 0.7979 0.693 Uiso 1 1 calc R U . . .
C96 C 0.484(3) 1.181(5) 0.848(3) 0.58(2) Uani 1 1 d D U . . .
H96A H 0.4807 1.1498 0.8755 0.695 Uiso 1 1 calc R U . . .
H96B H 0.5056 1.1520 0.8370 0.695 Uiso 1 1 calc R U . . .
C111 C 1.0034(8) 0.4683(11) 0.7344(9) 0.125(7) Uani 0.5 1 d G U P C 5
H111 H 1.0051 0.5270 0.7236 0.150 Uiso 0.5 1 calc R U P C 5
C112 C 1.0257(6) 0.4012(14) 0.7208(7) 0.117(7) Uani 0.5 1 d G U P C 5
H112 H 1.0426 0.4141 0.7008 0.140 Uiso 0.5 1 calc R U P C 5
C113 C 1.0232(6) 0.3153(12) 0.7365(8) 0.109(7) Uani 0.5 1 d G U P C 5
H503 H 1.0384 0.2695 0.7273 0.131 Uiso 0.5 1 calc R U P C 5
C114 C 0.9986(7) 0.2965(11) 0.7658(8) 0.116(7) Uani 0.5 1 d G U P C 5
H114 H 0.9969 0.2378 0.7766 0.140 Uiso 0.5 1 calc R U P C 5
C115 C 0.9763(6) 0.3635(13) 0.7794(7) 0.102(6) Uani 0.5 1 d G U P C 5
H115 H 0.9594 0.3506 0.7994 0.123 Uiso 0.5 1 calc R U P C 5
C116 C 0.9788(7) 0.4494(12) 0.7637(9) 0.120(7) Uani 0.5 1 d DG U P C 5
N117 N 0.9558(7) 0.519(2) 0.7700(7) 0.153(8) Uani 0.5 1 d D U P C 5
O118 O 0.9345(8) 0.522(2) 0.8003(10) 0.185(10) Uani 0.5 1 d D U P C 5
O119 O 0.9519(11) 0.5919(19) 0.7471(12) 0.223(12) Uani 0.5 1 d D U P C 5
 
 
_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 N10 2.055(6) . ?
Zn1 N49 2.057(6) 8_556 ?
Zn1 I2B 2.479(6) . ?
Zn1 I3B 2.5062(16) . ?
Zn1 I2 2.607(16) . ?
Zn4 N55 2.087(14) 6_566 ?
Zn4 N25 2.093(13) . ?
Zn4 I6 2.528(12) . ?
Zn4 I5 2.542(9) . ?
Zn4B N55 2.03(2) 6_566 ?
Zn4B N25 2.06(2) . ?
Zn4B I6B 2.52(2) . ?
Zn4B I5B 2.537(17) . ?
Zn7 N34 2.079(6) . ?
Zn7 N31 2.081(6) . ?
Zn7 I8 2.5165(11) . ?
Zn7 I9 2.5273(11) . ?
N10 C15 1.322(10) . ?
N10 C11 1.319(10) . ?
C11 C12 1.376(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(11) . ?
C13 C16 1.484(10) . ?
C14 C15 1.385(11) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 N17 1.312(9) . ?
C16 N21 1.340(9) . ?
N17 C18 1.330(9) . ?
C18 N19 1.346(9) . ?
C18 C22 1.493(10) . ?
N19 C20 1.338(9) . ?
C20 N21 1.338(9) . ?
C20 C28 1.483(9) . ?
C22 C27 1.369(12) . ?
C22 C23 1.382(10) . ?
C23 C24 1.376(11) . ?
C23 H23 0.9500 . ?
C24 N25 1.319(10) . ?
C24 H24 0.9500 . ?
N25 C26 1.333(11) . ?
C26 C27 1.364(12) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.371(11) . ?
C28 C29 1.386(10) . ?
C29 C30 1.383(10) . ?
C29 H29 0.9500 . ?
C30 N31 1.315(9) . ?
C30 H30 0.9500 . ?
N31 C32 1.317(10) . ?
C32 C33 1.372(11) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
N34 C39 1.333(10) . ?
N34 C35 1.341(10) . ?
C35 C36 1.369(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.365(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(10) . ?
C37 C40 1.477(9) . ?
C38 C39 1.361(11) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 N41 1.335(9) . ?
C40 N45 1.340(9) . ?
N41 C42 1.347(9) . ?
C42 N43 1.325(10) . ?
C42 C46 1.485(10) . ?
N43 C44 1.332(10) . ?
C44 N45 1.325(9) . ?
C44 C52 1.484(11) . ?
C46 C51 1.359(11) . ?
C46 C47 1.379(11) . ?
C47 C48 1.357(11) . ?
C47 H47 0.9500 . ?
C48 N49 1.342(10) . ?
C48 H48 0.9500 . ?
N49 C50 1.316(12) . ?
N49 Zn1 2.057(6) 8_455 ?
C50 C51 1.380(13) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.367(11) . ?
C52 C53 1.361(11) . ?
C53 C54 1.384(12) . ?
C53 H53 0.9500 . ?
C54 N55 1.342(11) . ?
C54 H54 0.9500 . ?
N55 C56 1.319(11) . ?
N55 Zn4B 2.03(2) 6_565 ?
N55 Zn4 2.087(14) 6_565 ?
C56 C57 1.366(13) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C62 C66 1.4200 . ?
C62 C63 1.4200 . ?
C62 H62 0.9500 . ?
C63 C64 1.4200 . ?
C63 H63 0.9500 . ?
C64 C65 1.4200 . ?
C64 H64 0.9500 . ?
C65 C66 1.4200 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.4200 . ?
C67 C71 1.4200 . ?
C67 H67 0.9500 . ?
C68 C69 1.4200 . ?
C68 H68 0.9500 . ?
C69 C70 1.4200 . ?
C69 H69 0.9500 . ?
C70 C71 1.4200 . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C81 C86 1.485(18) . ?
C81 C82 1.505(19) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.489(18) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.510(19) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.490(19) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.449(18) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C91 C96 1.507(19) . ?
C91 C92 1.512(19) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.52(2) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.510(19) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.522(19) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.52(2) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C111 H111 0.9500 . ?
C112 C113 1.3900 . ?
C112 H112 0.9500 . ?
C113 C114 1.3900 . ?
C113 H503 0.9500 . ?
C114 C115 1.3900 . ?
C114 H114 0.9500 . ?
C115 C116 1.3900 . ?
C115 H115 0.9500 . ?
C116 N117 1.37(4) . ?
N117 O119 1.29(3) . ?
N117 O118 1.29(3) . ?
 
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
N10 Zn1 N49 101.7(2) . 8_556 ?
N10 Zn1 I2B 108.4(2) . . ?
N49 Zn1 I2B 108.7(3) 8_556 . ?
N10 Zn1 I3B 105.6(2) . . ?
N49 Zn1 I3B 106.95(19) 8_556 . ?
I2B Zn1 I3B 123.4(3) . . ?
N10 Zn1 I2 105.9(4) . . ?
N49 Zn1 I2 103.8(5) 8_556 . ?
I3B Zn1 I2 129.8(6) . . ?
N55 Zn4 N25 100.1(5) 6_566 . ?
N55 Zn4 I6 106.1(5) 6_566 . ?
N25 Zn4 I6 112.3(5) . . ?
N55 Zn4 I5 108.6(5) 6_566 . ?
N25 Zn4 I5 108.0(5) . . ?
I6 Zn4 I5 119.8(4) . . ?
N55 Zn4B N25 103.3(10) 6_566 . ?
N55 Zn4B I6B 110.5(8) 6_566 . ?
N25 Zn4B I6B 112.5(9) . . ?
N55 Zn4B I5B 103.5(9) 6_566 . ?
N25 Zn4B I5B 104.1(8) . . ?
I6B Zn4B I5B 121.2(9) . . ?
N34 Zn7 N31 98.7(2) . . ?
N34 Zn7 I8 106.72(18) . . ?
N31 Zn7 I8 108.17(18) . . ?
N34 Zn7 I9 108.00(18) . . ?
N31 Zn7 I9 103.97(19) . . ?
I8 Zn7 I9 127.59(4) . . ?
C15 N10 C11 116.9(7) . . ?
C15 N10 Zn1 122.5(5) . . ?
C11 N10 Zn1 120.5(5) . . ?
N10 C11 C12 123.7(7) . . ?
N10 C11 H11 118.1 . . ?
C12 C11 H11 118.1 . . ?
C13 C12 C11 119.5(7) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 117.4(7) . . ?
C12 C13 C16 122.2(7) . . ?
C14 C13 C16 120.5(6) . . ?
C13 C14 C15 118.9(7) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N10 C15 C14 123.5(8) . . ?
N10 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
N17 C16 N21 125.7(7) . . ?
N17 C16 C13 119.2(6) . . ?
N21 C16 C13 115.0(6) . . ?
C16 N17 C18 115.0(6) . . ?
N17 C18 N19 125.3(6) . . ?
N17 C18 C22 119.6(6) . . ?
N19 C18 C22 115.1(6) . . ?
C20 N19 C18 114.2(6) . . ?
N21 C20 N19 125.1(6) . . ?
N21 C20 C28 118.2(6) . . ?
N19 C20 C28 116.6(6) . . ?
C20 N21 C16 114.4(6) . . ?
C27 C22 C23 117.8(7) . . ?
C27 C22 C18 119.7(7) . . ?
C23 C22 C18 122.3(7) . . ?
C24 C23 C22 118.5(7) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
N25 C24 C23 123.4(7) . . ?
N25 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
C24 N25 C26 117.8(7) . . ?
C24 N25 Zn4B 118.7(9) . . ?
C26 N25 Zn4B 123.4(9) . . ?
C24 N25 Zn4 126.7(6) . . ?
C26 N25 Zn4 115.5(6) . . ?
N25 C26 C27 122.3(8) . . ?
N25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C22 120.1(8) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C33 C28 C29 117.2(7) . . ?
C33 C28 C20 120.1(7) . . ?
C29 C28 C20 122.7(6) . . ?
C30 C29 C28 119.1(7) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
N31 C30 C29 123.1(7) . . ?
N31 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
C30 N31 C32 117.5(6) . . ?
C30 N31 Zn7 121.3(5) . . ?
C32 N31 Zn7 120.4(5) . . ?
N31 C32 C33 123.7(7) . . ?
N31 C32 H32 118.2 . . ?
C33 C32 H32 118.2 . . ?
C28 C33 C32 119.3(7) . . ?
C28 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C39 N34 C35 117.0(6) . . ?
C39 N34 Zn7 119.8(5) . . ?
C35 N34 Zn7 122.4(5) . . ?
N34 C35 C36 122.6(7) . . ?
N34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C37 C36 C35 119.9(7) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 117.6(7) . . ?
C36 C37 C40 121.8(6) . . ?
C38 C37 C40 120.6(7) . . ?
C39 C38 C37 119.9(8) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
N34 C39 C38 122.9(7) . . ?
N34 C39 H39 118.5 . . ?
C38 C39 H39 118.5 . . ?
N41 C40 N45 124.2(6) . . ?
N41 C40 C37 117.7(6) . . ?
N45 C40 C37 118.1(6) . . ?
C40 N41 C42 113.9(6) . . ?
N43 C42 N41 126.4(6) . . ?
N43 C42 C46 117.4(6) . . ?
N41 C42 C46 116.1(6) . . ?
C42 N43 C44 114.1(6) . . ?
N45 C44 N43 125.1(7) . . ?
N45 C44 C52 117.2(7) . . ?
N43 C44 C52 117.8(6) . . ?
C44 N45 C40 116.0(6) . . ?
C51 C46 C47 117.2(7) . . ?
C51 C46 C42 121.3(7) . . ?
C47 C46 C42 121.4(7) . . ?
C48 C47 C46 120.5(7) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
N49 C48 C47 122.7(8) . . ?
N49 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?
C50 N49 C48 116.2(7) . . ?
C50 N49 Zn1 120.7(5) . 8_455 ?
C48 N49 Zn1 122.9(6) . 8_455 ?
N49 C50 C51 124.4(8) . . ?
N49 C50 H50 117.8 . . ?
C51 C50 H50 117.8 . . ?
C46 C51 C50 118.9(9) . . ?
C46 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
C57 C52 C53 117.7(8) . . ?
C57 C52 C44 121.8(7) . . ?
C53 C52 C44 120.5(7) . . ?
C52 C53 C54 119.9(8) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
N55 C54 C53 121.8(8) . . ?
N55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C56 N55 C54 117.4(7) . . ?
C56 N55 Zn4B 125.3(9) . 6_565 ?
C54 N55 Zn4B 117.3(9) . 6_565 ?
C56 N55 Zn4 119.5(7) . 6_565 ?
C54 N55 Zn4 122.7(6) . 6_565 ?
N55 C56 C57 123.3(9) . . ?
N55 C56 H56 118.3 . . ?
C57 C56 H56 118.3 . . ?
C52 C57 C56 119.8(8) . . ?
C52 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C66 C62 C63 108.0 . . ?
C66 C62 H62 126.0 . . ?
C63 C62 H62 126.0 . . ?
C64 C63 C62 108.0 . . ?
C64 C63 H63 126.0 . . ?
C62 C63 H63 126.0 . . ?
C63 C64 C65 108.0 . . ?
C63 C64 H64 126.0 . . ?
C65 C64 H64 126.0 . . ?
C66 C65 C64 108.0 . . ?
C66 C65 H65 126.0 . . ?
C64 C65 H65 126.0 . . ?
C65 C66 C62 108.0 . . ?
C65 C66 H66 126.0 . . ?
C62 C66 H66 126.0 . . ?
C68 C67 C71 108.0 . . ?
C68 C67 H67 126.0 . . ?
C71 C67 H67 126.0 . . ?
C67 C68 C69 108.0 . . ?
C67 C68 H68 126.0 . . ?
C69 C68 H68 126.0 . . ?
C70 C69 C68 108.0 . . ?
C70 C69 H69 126.0 . . ?
C68 C69 H69 126.0 . . ?
C69 C70 C71 108.0 . . ?
C69 C70 H70 126.0 . . ?
C71 C70 H70 126.0 . . ?
C67 C71 C70 108.0 . . ?
C67 C71 H71 126.0 . . ?
C70 C71 H71 126.0 . . ?
C86 C81 C82 121(2) . . ?
C86 C81 H81A 107.0 . . ?
C82 C81 H81A 107.0 . . ?
C86 C81 H81B 107.0 . . ?
C82 C81 H81B 107.0 . . ?
H81A C81 H81B 106.7 . . ?
C83 C82 C81 106.5(14) . . ?
C83 C82 H82A 110.4 . . ?
C81 C82 H82A 110.4 . . ?
C83 C82 H82B 110.4 . . ?
C81 C82 H82B 110.4 . . ?
H82A C82 H82B 108.6 . . ?
C82 C83 C84 105.9(14) . . ?
C82 C83 H83A 110.5 . . ?
C84 C83 H83A 110.5 . . ?
C82 C83 H83B 110.5 . . ?
C84 C83 H83B 110.5 . . ?
H83A C83 H83B 108.7 . . ?
C85 C84 C83 106.2(15) . . ?
C85 C84 H84A 110.5 . . ?
C83 C84 H84A 110.5 . . ?
C85 C84 H84B 110.5 . . ?
C83 C84 H84B 110.5 . . ?
H84A C84 H84B 108.7 . . ?
C86 C85 C84 111.0(18) . . ?
C86 C85 H85A 109.4 . . ?
C84 C85 H85A 109.4 . . ?
C86 C85 H85B 109.4 . . ?
C84 C85 H85B 109.4 . . ?
H85A C85 H85B 108.0 . . ?
C85 C86 C81 112.3(17) . . ?
C85 C86 H86A 109.1 . . ?
C81 C86 H86A 109.1 . . ?
C85 C86 H86B 109.1 . . ?
C81 C86 H86B 109.1 . . ?
H86A C86 H86B 107.9 . . ?
C96 C91 C92 116.6(17) . . ?
C96 C91 H91A 108.1 . . ?
C92 C91 H91A 108.1 . . ?
C96 C91 H91B 108.1 . . ?
C92 C91 H91B 108.1 . . ?
H91A C91 H91B 107.3 . . ?
C91 C92 C93 119(2) . . ?
C91 C92 H92A 107.6 . . ?
C93 C92 H92A 107.6 . . ?
C91 C92 H92B 107.6 . . ?
C93 C92 H92B 107.6 . . ?
H92A C92 H92B 107.1 . . ?
C94 C93 C92 118(2) . . ?
C94 C93 H93A 107.8 . . ?
C92 C93 H93A 107.8 . . ?
C94 C93 H93B 107.8 . . ?
C92 C93 H93B 107.8 . . ?
H93A C93 H93B 107.1 . . ?
C93 C94 C95 116.8(17) . . ?
C93 C94 H94A 108.1 . . ?
C95 C94 H94A 108.1 . . ?
C93 C94 H94B 108.1 . . ?
C95 C94 H94B 108.1 . . ?
H94A C94 H94B 107.3 . . ?
C96 C95 C94 118(2) . . ?
C96 C95 H95A 107.8 . . ?
C94 C95 H95A 107.8 . . ?
C96 C95 H95B 107.8 . . ?
C94 C95 H95B 107.8 . . ?
H95A C95 H95B 107.1 . . ?
C91 C96 C95 119(2) . . ?
C91 C96 H96A 107.7 . . ?
C95 C96 H96A 107.7 . . ?
C91 C96 H96B 107.7 . . ?
C95 C96 H96B 107.7 . . ?
H96A C96 H96B 107.1 . . ?
C112 C111 C116 120.0 . . ?
C112 C111 H111 120.0 . . ?
C116 C111 H111 120.0 . . ?
C111 C112 C113 120.0 . . ?
C111 C112 H112 120.0 . . ?
C113 C112 H112 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 H503 120.0 . . ?
C114 C113 H503 120.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 H114 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
N117 C116 C115 126.4(14) . . ?
N117 C116 C111 113.2(14) . . ?
C115 C116 C111 120.0 . . ?
O119 N117 O118 110(4) . . ?
O119 N117 C116 125(2) . . ?
O118 N117 C116 124(2) . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C15 N10 C11 C12 -3.7(14) . . . . ?
Zn1 N10 C11 C12 180.0(7) . . . . ?
N10 C11 C12 C13 2.7(15) . . . . ?
C11 C12 C13 C14 -1.0(14) . . . . ?
C11 C12 C13 C16 179.0(8) . . . . ?
C12 C13 C14 C15 0.5(15) . . . . ?
C16 C13 C14 C15 -179.5(9) . . . . ?
C11 N10 C15 C14 3.2(15) . . . . ?
Zn1 N10 C15 C14 179.5(9) . . . . ?
C13 C14 C15 N10 -1.7(17) . . . . ?
C12 C13 C16 N17 -2.8(12) . . . . ?
C14 C13 C16 N17 177.3(9) . . . . ?
C12 C13 C16 N21 173.4(8) . . . . ?
C14 C13 C16 N21 -6.6(12) . . . . ?
N21 C16 N17 C18 3.8(12) . . . . ?
C13 C16 N17 C18 179.6(7) . . . . ?
C16 N17 C18 N19 2.1(12) . . . . ?
C16 N17 C18 C22 -176.0(7) . . . . ?
N17 C18 N19 C20 -3.8(11) . . . . ?
C22 C18 N19 C20 174.3(7) . . . . ?
C18 N19 C20 N21 0.0(11) . . . . ?
C18 N19 C20 C28 -176.2(7) . . . . ?
N19 C20 N21 C16 5.0(11) . . . . ?
C28 C20 N21 C16 -178.9(7) . . . . ?
N17 C16 N21 C20 -7.1(12) . . . . ?
C13 C16 N21 C20 177.0(7) . . . . ?
N17 C18 C22 C27 178.0(9) . . . . ?
N19 C18 C22 C27 -0.3(12) . . . . ?
N17 C18 C22 C23 1.6(13) . . . . ?
N19 C18 C22 C23 -176.7(8) . . . . ?
C27 C22 C23 C24 -0.2(14) . . . . ?
C18 C22 C23 C24 176.2(8) . . . . ?
C22 C23 C24 N25 1.9(14) . . . . ?
C23 C24 N25 C26 -1.7(14) . . . . ?
C23 C24 N25 Zn4B 176.7(10) . . . . ?
C23 C24 N25 Zn4 178.1(8) . . . . ?
C24 N25 C26 C27 -0.1(16) . . . . ?
Zn4B N25 C26 C27 -178.4(12) . . . . ?
Zn4 N25 C26 C27 -179.9(10) . . . . ?
N25 C26 C27 C22 1.7(19) . . . . ?
C23 C22 C27 C26 -1.5(16) . . . . ?
C18 C22 C27 C26 -178.0(10) . . . . ?
N21 C20 C28 C33 -178.2(9) . . . . ?
N19 C20 C28 C33 -1.7(12) . . . . ?
N21 C20 C28 C29 2.7(12) . . . . ?
N19 C20 C28 C29 179.2(8) . . . . ?
C33 C28 C29 C30 -2.9(13) . . . . ?
C20 C28 C29 C30 176.3(8) . . . . ?
C28 C29 C30 N31 0.5(13) . . . . ?
C29 C30 N31 C32 0.9(13) . . . . ?
C29 C30 N31 Zn7 -169.1(7) . . . . ?
C30 N31 C32 C33 0.3(17) . . . . ?
Zn7 N31 C32 C33 170.3(9) . . . . ?
C29 C28 C33 C32 3.9(16) . . . . ?
C20 C28 C33 C32 -175.2(10) . . . . ?
N31 C32 C33 C28 -2.7(19) . . . . ?
C39 N34 C35 C36 -4.0(11) . . . . ?
Zn7 N34 C35 C36 166.2(6) . . . . ?
N34 C35 C36 C37 1.4(11) . . . . ?
C35 C36 C37 C38 2.1(11) . . . . ?
C35 C36 C37 C40 -176.0(7) . . . . ?
C36 C37 C38 C39 -3.1(12) . . . . ?
C40 C37 C38 C39 175.1(7) . . . . ?
C35 N34 C39 C38 3.0(12) . . . . ?
Zn7 N34 C39 C38 -167.4(7) . . . . ?
C37 C38 C39 N34 0.5(13) . . . . ?
C36 C37 C40 N41 -4.9(10) . . . . ?
C38 C37 C40 N41 177.0(7) . . . . ?
C36 C37 C40 N45 174.9(6) . . . . ?
C38 C37 C40 N45 -3.2(10) . . . . ?
N45 C40 N41 C42 4.8(10) . . . . ?
C37 C40 N41 C42 -175.4(6) . . . . ?
C40 N41 C42 N43 -2.1(10) . . . . ?
C40 N41 C42 C46 174.8(6) . . . . ?
N41 C42 N43 C44 -2.3(11) . . . . ?
C46 C42 N43 C44 -179.2(6) . . . . ?
C42 N43 C44 N45 4.8(11) . . . . ?
C42 N43 C44 C52 -176.0(6) . . . . ?
N43 C44 N45 C40 -2.4(11) . . . . ?
C52 C44 N45 C40 178.4(6) . . . . ?
N41 C40 N45 C44 -2.8(10) . . . . ?
C37 C40 N45 C44 177.4(6) . . . . ?
N43 C42 C46 C51 22.6(11) . . . . ?
N41 C42 C46 C51 -154.7(8) . . . . ?
N43 C42 C46 C47 -160.3(7) . . . . ?
N41 C42 C46 C47 22.4(10) . . . . ?
C51 C46 C47 C48 -1.1(12) . . . . ?
C42 C46 C47 C48 -178.3(7) . . . . ?
C46 C47 C48 N49 0.3(13) . . . . ?
C47 C48 N49 C50 0.6(13) . . . . ?
C47 C48 N49 Zn1 176.3(6) . . . 8_455 ?
C48 N49 C50 C51 -0.6(17) . . . . ?
Zn1 N49 C50 C51 -176.4(10) 8_455 . . . ?
C47 C46 C51 C50 1.0(15) . . . . ?
C42 C46 C51 C50 178.2(9) . . . . ?
N49 C50 C51 C46 -0.2(19) . . . . ?
N45 C44 C52 C57 168.4(8) . . . . ?
N43 C44 C52 C57 -10.9(12) . . . . ?
N45 C44 C52 C53 -14.3(11) . . . . ?
N43 C44 C52 C53 166.4(8) . . . . ?
C57 C52 C53 C54 -0.3(14) . . . . ?
C44 C52 C53 C54 -177.7(8) . . . . ?
C52 C53 C54 N55 -2.5(15) . . . . ?
C53 C54 N55 C56 2.7(14) . . . . ?
C53 C54 N55 Zn4B -176.4(10) . . . 6_565 ?
C53 C54 N55 Zn4 -169.6(8) . . . 6_565 ?
C54 N55 C56 C57 -0.2(16) . . . . ?
Zn4B N55 C56 C57 178.8(12) 6_565 . . . ?
Zn4 N55 C56 C57 172.3(10) 6_565 . . . ?
C53 C52 C57 C56 2.6(15) . . . . ?
C44 C52 C57 C56 -180.0(9) . . . . ?
N55 C56 C57 C52 -2.5(18) . . . . ?
C66 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C62 0.0 . . . . ?
C63 C62 C66 C65 0.0 . . . . ?
C71 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C68 C67 C71 C70 0.0 . . . . ?
C69 C70 C71 C67 0.0 . . . . ?
C86 C81 C82 C83 -42(4) . . . . ?
C81 C82 C83 C84 60(3) . . . . ?
C82 C83 C84 C85 -75(2) . . . . ?
C83 C84 C85 C86 66(3) . . . . ?
C84 C85 C86 C81 -44(4) . . . . ?
C82 C81 C86 C85 33(5) . . . . ?
C96 C91 C92 C93 -18(11) . . . . ?
C91 C92 C93 C94 34(10) . . . . ?
C92 C93 C94 C95 -15(11) . . . . ?
C93 C94 C95 C96 -18(11) . . . . ?
C92 C91 C96 C95 -15(11) . . . . ?
C94 C95 C96 C91 33(10) . . . . ?
C116 C111 C112 C113 0.0 . . . . ?
C116 C111 C112 N117 -145.5(18) . . . 2_756 ?
C111 C112 C113 C114 0.0 . . . . ?
N117 C112 C113 C114 77(3) 2_756 . . . ?
C111 C112 C113 C116 -28(4) . . . 2_756 ?
N117 C112 C113 C116 49(3) 2_756 . . 2_756 ?
C112 C113 C114 C115 0.0 . . . . ?
C116 C113 C114 C115 10.2(15) 2_756 . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 N117 172(2) . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C114 C115 C116 C113 38(3) . . . 2_756 ?
C112 C111 C116 N117 -173.3(18) . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
C112 C111 C116 C113 -12.9(14) . . . 2_756 ?
C115 C116 N117 O119 -163(2) . . . . ?
C111 C116 N117 O119 10.0(16) . . . . ?
C113 C116 N117 O119 -140(3) 2_756 . . . ?
C115 C116 N117 O118 17(2) . . . . ?
C111 C116 N117 O118 -170.0(16) . . . . ?
C113 C116 N117 O118 40(3) 2_756 . . . ?
C115 C116 N117 C112 7(3) . . . 2_756 ?
C111 C116 N117 C112 179(4) . . . 2_756 ?
C113 C116 N117 C112 29.2(17) 2_756 . . 2_756 ?
 
_refine_diff_density_max    1.343
_refine_diff_density_min   -1.811
_refine_diff_density_rms    0.133




