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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_hl2-14d_P21c
_database_code_depnum_ccdc_archive 'CCDC 1429414'
_audit_update_record             
;
2015-10-03 deposited with the CCDC.
2015-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        Zn3(bpdc)3(apy)
_chemical_name_common            RPM6-Zn
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H55 N4 O12 Zn3, 3.08(C3 H7 N O)'
_chemical_formula_sum            'C63.40 H56.57 N7.08 O15.08 Zn3'
_chemical_formula_weight         1355.06

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/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                   19.6891(18)
_cell_length_b                   13.7933(13)
_cell_length_c                   26.276(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.242(2)
_cell_angle_gamma                90
_cell_volume                     7093.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6561
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.69

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             2789
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.014
_exptl_absorpt_coefficient_mu    1.070
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5688
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_absorpt_special_details   
;
 Crystal faces:

     H       K       L      d(mm)

   1.000   0.000   0.000   0.10000
  -1.000   0.000   0.000   0.10000
   0.000   1.000   0.000   0.20500
   0.000  -1.000   0.000   0.20500
   0.000   0.000   1.000   0.00700
   0.000   0.000  -1.000   0.00700
   1.000   1.000   0.000   0.17000
   1.000  -1.000   0.000   0.18000


;
_diffrn_ambient_temperature      100(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            71733
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.806
_diffrn_reflns_theta_max         28.283
_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             17595
_reflns_number_gt                9538
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (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)+(0.0800P)²+11.0000P] 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         17595
_refine_ls_number_parameters     932
_refine_ls_number_restraints     1904
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.2049
_refine_ls_wR_factor_gt          0.1719
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.036
_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 0.07679(3) 0.51281(4) 0.13549(2) 0.02987(14) Uani 1 1 d . U . . .
Zn2 Zn 0.24626(3) 0.50210(4) 0.14640(2) 0.02776(13) Uani 1 1 d . U . . .
Zn3 Zn 0.42020(3) 0.48612(4) 0.15756(2) 0.03081(15) Uani 1 1 d . U . . .
O1 O 0.0761(2) 0.6674(3) 0.1631(2) 0.0923(17) Uani 1 1 d . U . . .
O2 O 0.16110(17) 0.6019(2) 0.13276(13) 0.0409(8) Uani 1 1 d . U . . .
O3 O 0.4254(2) 1.3336(3) 0.1615(2) 0.0776(14) Uani 1 1 d . U . . .
O4 O 0.32729(18) 1.4002(2) 0.15810(15) 0.0509(10) Uani 1 1 d . U . . .
O5 O 0.08448(18) 0.4353(3) 0.07431(13) 0.0506(10) Uani 1 1 d . U . . .
O6 O 0.19594(18) 0.4105(3) 0.09374(13) 0.0465(9) Uani 1 1 d . U . . .
O7 O 0.20536(19) 0.0587(3) -0.29189(14) 0.0546(10) Uani 1 1 d . U . . .
O8 O 0.0920(2) 0.0568(3) -0.30051(14) 0.0562(10) Uani 1 1 d . U . . .
O9 O 0.2978(2) 0.5932(3) 0.19905(14) 0.0509(10) Uani 1 1 d . U . . .
O10 O 0.40752(19) 0.5593(3) 0.21896(14) 0.0558(10) Uani 1 1 d . U . . .
O11 O 0.40179(19) 0.9501(3) 0.59169(14) 0.0560(11) Uani 1 1 d . U . . .
O12 O 0.28869(18) 0.9339(3) 0.58645(13) 0.0484(9) Uani 1 1 d . U . . .
C1 C 0.1717(3) 0.7683(4) 0.1575(2) 0.0473(13) Uani 1 1 d . U . . .
C2 C 0.2323(3) 0.7812(4) 0.1380(2) 0.0534(14) Uani 1 1 d . U . . .
H2 H 0.2519 0.7297 0.1219 0.064 Uiso 1 1 calc R U . . .
C3 C 0.2652(3) 0.8701(4) 0.1417(3) 0.0617(16) Uani 1 1 d . U . . .
H3 H 0.3072 0.8771 0.1289 0.074 Uiso 1 1 calc R U . . .
C4 C 0.2366(3) 0.9481(4) 0.1641(3) 0.0559(15) Uani 1 1 d . U . . .
C5 C 0.1765(4) 0.9338(4) 0.1842(3) 0.078(2) Uani 1 1 d . U . . .
H5 H 0.1569 0.9851 0.2002 0.093 Uiso 1 1 calc R U . . .
C6 C 0.1442(3) 0.8452(4) 0.1814(3) 0.077(2) Uani 1 1 d . U . . .
H6 H 0.1035 0.8374 0.1957 0.092 Uiso 1 1 calc R U . . .
C7 C 0.1343(3) 0.6748(4) 0.1511(2) 0.0514(14) Uani 1 1 d . U . . .
C8 C 0.3297(3) 1.2284(4) 0.1623(3) 0.0542(14) Uani 1 1 d . U . . .
C9 C 0.3693(3) 1.1459(4) 0.1624(3) 0.079(2) Uani 1 1 d . U . . .
H9 H 0.4163 1.1510 0.1618 0.095 Uiso 1 1 calc R U . . .
C10 C 0.3390(3) 1.0554(4) 0.1633(3) 0.078(2) Uani 1 1 d . U . . .
H10 H 0.3661 1.0002 0.1632 0.093 Uiso 1 1 calc R U . . .
C11 C 0.2698(3) 1.0452(4) 0.1645(3) 0.0581(15) Uani 1 1 d . U . . .
C12 C 0.2323(3) 1.1292(4) 0.1662(3) 0.0675(18) Uani 1 1 d . U . . .
H12 H 0.1855 1.1248 0.1681 0.081 Uiso 1 1 calc R U . . .
C13 C 0.2620(3) 1.2194(4) 0.1652(3) 0.0628(17) Uani 1 1 d . U . . .
H13 H 0.2352 1.2746 0.1665 0.075 Uiso 1 1 calc R U . . .
C14 C 0.3621(3) 1.3256(4) 0.1603(2) 0.0464(13) Uani 1 1 d . U . . .
C15 C 0.1426(3) 0.3449(4) 0.0172(2) 0.0469(13) Uani 1 1 d . U . . .
C16 C 0.2034(3) 0.3225(5) -0.0017(2) 0.0608(16) Uani 1 1 d . U . . .
H16 H 0.2444 0.3389 0.0174 0.073 Uiso 1 1 calc R U . . .
C17 C 0.2048(3) 0.2773(5) -0.0473(2) 0.0675(18) Uani 1 1 d . U . . .
H17 H 0.2468 0.2642 -0.0590 0.081 Uiso 1 1 calc R U . . .
C18 C 0.1455(3) 0.2499(5) -0.0771(2) 0.0551(15) Uani 1 1 d . U . . .
C19 C 0.0840(3) 0.2716(5) -0.0580(2) 0.0612(17) Uani 1 1 d . U . . .
H19 H 0.0430 0.2544 -0.0768 0.073 Uiso 1 1 calc R U . . .
C20 C 0.0830(3) 0.3178(5) -0.0121(2) 0.0643(17) Uani 1 1 d . U . . .
H20 H 0.0412 0.3314 -0.0003 0.077 Uiso 1 1 calc R U . . .
C21 C 0.1414(3) 0.4005(4) 0.06583(19) 0.0399(11) Uani 1 1 d . U . . .
C22 C 0.1483(3) 0.1192(4) -0.2250(2) 0.0489(13) Uani 1 1 d . U . . .
C23 C 0.2068(4) 0.1387(6) -0.1950(3) 0.089(2) Uani 1 1 d . U . . .
H23 H 0.2486 0.1242 -0.2066 0.107 Uiso 1 1 calc R U . . .
C24 C 0.2052(4) 0.1805(6) -0.1469(3) 0.092(2) Uani 1 1 d . U . . .
H24 H 0.2464 0.1938 -0.1273 0.110 Uiso 1 1 calc R U . . .
C25 C 0.1465(3) 0.2025(5) -0.1273(2) 0.0561(15) Uani 1 1 d . U . . .
C26 C 0.0884(4) 0.1860(6) -0.1589(3) 0.086(2) Uani 1 1 d . U . . .
H26 H 0.0466 0.2029 -0.1479 0.103 Uiso 1 1 calc R U . . .
C27 C 0.0890(3) 0.1448(6) -0.2070(3) 0.082(2) Uani 1 1 d . U . . .
H27 H 0.0479 0.1347 -0.2274 0.099 Uiso 1 1 calc R U . . .
C28 C 0.1497(3) 0.0751(4) -0.27643(19) 0.0415(12) Uani 1 1 d . U . . .
C29 C 0.3502(3) 0.6442(4) 0.2787(2) 0.0481(13) Uani 1 1 d . U . . .
C30 C 0.4094(3) 0.6569(6) 0.3110(2) 0.076(2) Uani 1 1 d . U . . .
H30 H 0.4507 0.6347 0.3012 0.091 Uiso 1 1 calc R U . . .
C31 C 0.4083(3) 0.7018(6) 0.3576(3) 0.079(2) Uani 1 1 d . U . . .
H31 H 0.4492 0.7121 0.3781 0.095 Uiso 1 1 calc R U . . .
C32 C 0.3486(3) 0.7318(5) 0.3746(2) 0.0606(16) Uani 1 1 d . U . . .
C33 C 0.2904(4) 0.7246(6) 0.3403(3) 0.086(2) Uani 1 1 d . U . . .
H33 H 0.2494 0.7496 0.3491 0.103 Uiso 1 1 calc R U . . .
C34 C 0.2921(3) 0.6808(6) 0.2930(3) 0.081(2) Uani 1 1 d . U . . .
H34 H 0.2522 0.6767 0.2707 0.097 Uiso 1 1 calc R U . . .
C35 C 0.3517(3) 0.5947(4) 0.2285(2) 0.0407(12) Uani 1 1 d . U . . .
C36 C 0.3461(3) 0.8718(4) 0.5199(2) 0.0510(14) Uani 1 1 d . U . . .
C37 C 0.4051(3) 0.8650(7) 0.4969(3) 0.090(2) Uani 1 1 d . U . . .
H37 H 0.4453 0.8909 0.5131 0.108 Uiso 1 1 calc R U . . .
C38 C 0.4055(4) 0.8204(6) 0.4501(3) 0.092(2) Uani 1 1 d . U . . .
H38 H 0.4460 0.8180 0.4349 0.110 Uiso 1 1 calc R U . . .
C39 C 0.3473(3) 0.7791(5) 0.4251(2) 0.0603(16) Uani 1 1 d . U . . .
C40 C 0.2887(3) 0.7877(5) 0.4485(2) 0.0601(16) Uani 1 1 d . U . . .
H40 H 0.2484 0.7615 0.4325 0.072 Uiso 1 1 calc R U . . .
C41 C 0.2872(3) 0.8332(5) 0.4947(2) 0.0550(15) Uani 1 1 d . U . . .
H41 H 0.2463 0.8383 0.5091 0.066 Uiso 1 1 calc R U . . .
C42 C 0.3445(3) 0.9237(4) 0.5702(2) 0.0445(12) Uani 1 1 d . U . . .
N1 N -0.0277(2) 0.5139(3) 0.12942(17) 0.0451(10) Uani 1 1 d . U . . .
N2 N -0.2400(3) 0.5059(4) 0.1258(3) 0.0785(17) Uani 1 1 d . U . . .
N3 N -0.2608(3) 0.5062(5) 0.1670(3) 0.0833(17) Uani 1 1 d . U . . .
C43 C -0.0567(3) 0.5446(5) 0.1700(2) 0.0596(16) Uani 1 1 d . U . . .
H43 H -0.0288 0.5681 0.1981 0.071 Uiso 1 1 calc R U . . .
C44 C -0.1266(3) 0.5430(5) 0.1720(3) 0.0665(17) Uani 1 1 d . U . . .
H44 H -0.1457 0.5644 0.2009 0.080 Uiso 1 1 calc R U . . .
C45 C -0.1674(3) 0.5084(5) 0.1294(3) 0.0647(16) Uani 1 1 d . U . . .
C46 C -0.1373(3) 0.4791(5) 0.0876(3) 0.0657(17) Uani 1 1 d . U . . .
H46 H -0.1641 0.4584 0.0583 0.079 Uiso 1 1 calc R U . . .
C47 C -0.0674(3) 0.4804(5) 0.0891(2) 0.0585(15) Uani 1 1 d . U . . .
H47 H -0.0473 0.4572 0.0610 0.070 Uiso 1 1 calc R U . . .
C48A C -0.4350(4) 0.4483(6) 0.1994(3) 0.056(2) Uani 0.632(12) 1 d DG U P A 1
H48A H -0.4552 0.4134 0.2240 0.068 Uiso 0.632(12) 1 calc R U P A 1
C49A C -0.3643(4) 0.4518(7) 0.2009(3) 0.066(2) Uani 0.632(12) 1 d DG U P A 1
H49A H -0.3371 0.4193 0.2266 0.079 Uiso 0.632(12) 1 calc R U P A 1
C50A C -0.3342(3) 0.5040(6) 0.1640(3) 0.0676(15) Uani 0.632(12) 1 d DG U P A 1
C51A C -0.3748(4) 0.5526(7) 0.1256(3) 0.068(3) Uani 0.632(12) 1 d DG U P A 1
H51A H -0.3547 0.5875 0.1010 0.082 Uiso 0.632(12) 1 calc R U P A 1
C52A C -0.4456(4) 0.5491(6) 0.1241(3) 0.060(2) Uani 0.632(12) 1 d DG U P A 1
H52A H -0.4727 0.5817 0.0984 0.072 Uiso 0.632(12) 1 calc R U P A 1
N4A N -0.4757(3) 0.4970(5) 0.1610(3) 0.0485(11) Uani 0.632(12) 1 d DG U P A 1
C48B C -0.4341(7) 0.4999(13) 0.2061(4) 0.063(3) Uani 0.368(12) 1 d DG U P A 2
H48B H -0.4533 0.4986 0.2368 0.075 Uiso 0.368(12) 1 calc R U P A 2
C49B C -0.3635(6) 0.5038(13) 0.2062(5) 0.069(3) Uani 0.368(12) 1 d DG U P A 2
H49B H -0.3355 0.5050 0.2371 0.083 Uiso 0.368(12) 1 calc R U P A 2
C50B C -0.3347(5) 0.5057(10) 0.1602(6) 0.0676(15) Uani 0.368(12) 1 d DG U P A 2
C51B C -0.3766(7) 0.5038(12) 0.1140(5) 0.060(3) Uani 0.368(12) 1 d DG U P A 2
H51B H -0.3573 0.5051 0.0832 0.072 Uiso 0.368(12) 1 calc R U P A 2
C52B C -0.4471(6) 0.5000(12) 0.1139(4) 0.056(3) Uani 0.368(12) 1 d DG U P A 2
H52B H -0.4751 0.4987 0.0830 0.067 Uiso 0.368(12) 1 calc R U P A 2
N4B N -0.4759(5) 0.4981(9) 0.1599(5) 0.0485(11) Uani 0.368(12) 1 d DG U P A 2
O101 O 0.1147(9) 0.7676(13) -0.0284(8) 0.361(12) Uani 0.702(13) 1 d D U P . .
C101 C 0.1053(8) 0.8294(16) 0.0064(7) 0.349(13) Uani 0.702(13) 1 d D U P . .
H101 H 0.0883 0.8084 0.0362 0.419 Uiso 0.702(13) 1 calc R U P . .
N101 N 0.1188(7) 0.9193(16) 0.0015(6) 0.352(13) Uani 0.702(13) 1 d D U P . .
C102 C 0.1454(17) 0.9579(16) -0.0437(9) 0.408(16) Uani 0.702(13) 1 d D U P . .
H10A H 0.1520 1.0266 -0.0398 0.612 Uiso 0.702(13) 1 calc R U P . .
H10B H 0.1883 0.9275 -0.0478 0.612 Uiso 0.702(13) 1 calc R U P . .
H10C H 0.1136 0.9453 -0.0732 0.612 Uiso 0.702(13) 1 calc R U P . .
C103 C 0.1082(13) 0.9892(18) 0.0407(8) 0.361(15) Uani 0.702(13) 1 d D U P . .
H10D H 0.1212 1.0524 0.0299 0.541 Uiso 0.702(13) 1 calc R U P . .
H10E H 0.0609 0.9897 0.0463 0.541 Uiso 0.702(13) 1 calc R U P . .
H10F H 0.1355 0.9720 0.0719 0.541 Uiso 0.702(13) 1 calc R U P . .
O201 O -0.0615(7) 0.6098(12) 0.2895(6) 0.148(6) Uani 0.5 1 d D U P B 1
C201 C -0.0320(8) 0.6804(12) 0.3140(6) 0.181(5) Uani 0.5 1 d D U P B 1
H201 H -0.0586 0.7287 0.3266 0.217 Uiso 0.5 1 calc R U P B 1
N201 N 0.0331(9) 0.6869(12) 0.3219(6) 0.174(4) Uani 0.5 1 d D U P B 1
C202 C 0.0796(7) 0.6171(17) 0.3044(11) 0.207(7) Uani 0.5 1 d D U P B 1
H20A H 0.1258 0.6371 0.3147 0.311 Uiso 0.5 1 calc R U P B 1
H20B H 0.0717 0.5549 0.3190 0.311 Uiso 0.5 1 calc R U P B 1
H20C H 0.0724 0.6127 0.2677 0.311 Uiso 0.5 1 calc R U P B 1
C203 C 0.0648(12) 0.7686(16) 0.3499(10) 0.219(8) Uani 0.5 1 d D U P B 1
H20D H 0.1136 0.7621 0.3523 0.329 Uiso 0.5 1 calc R U P B 1
H20E H 0.0513 0.8276 0.3323 0.329 Uiso 0.5 1 calc R U P B 1
H20F H 0.0506 0.7701 0.3837 0.329 Uiso 0.5 1 calc R U P B 1
O211 O -0.0429(10) 0.5583(12) 0.3061(8) 0.209(8) Uani 0.5 1 d D U P C 2
C211 C 0.0086(9) 0.6116(12) 0.3004(7) 0.179(5) Uani 0.5 1 d D U P C 2
H211 H 0.0359 0.5950 0.2750 0.215 Uiso 0.5 1 calc R U P C 2
N211 N 0.0245(8) 0.6859(13) 0.3273(6) 0.176(5) Uani 0.5 1 d D U P C 2
C212 C -0.0145(11) 0.7182(16) 0.3679(8) 0.195(7) Uani 0.5 1 d D U P C 2
H21A H 0.0061 0.7755 0.3835 0.292 Uiso 0.5 1 calc R U P C 2
H21B H -0.0605 0.7324 0.3538 0.292 Uiso 0.5 1 calc R U P C 2
H21C H -0.0150 0.6680 0.3931 0.292 Uiso 0.5 1 calc R U P C 2
C213 C 0.0839(11) 0.7419(18) 0.3178(10) 0.204(7) Uani 0.5 1 d D U P C 2
H21D H 0.0892 0.7955 0.3412 0.306 Uiso 0.5 1 calc R U P C 2
H21E H 0.1238 0.7015 0.3226 0.306 Uiso 0.5 1 calc R U P C 2
H21F H 0.0782 0.7658 0.2833 0.306 Uiso 0.5 1 calc R U P C 2
O301 O 0.4882(12) 0.9645(13) 0.1417(9) 0.297(9) Uani 0.563(11) 1 d D U P D 1
C301 C 0.5315(9) 0.9139(14) 0.1703(8) 0.261(7) Uani 0.563(11) 1 d D U P D 1
H301 H 0.5697 0.9444 0.1870 0.314 Uiso 0.563(11) 1 calc R U P D 1
N301 N 0.5237(9) 0.8215(15) 0.1767(6) 0.250(7) Uani 0.563(11) 1 d D U P D 1
C302 C 0.4653(13) 0.7697(14) 0.1516(13) 0.270(9) Uani 0.563(11) 1 d D U P D 1
H30A H 0.4685 0.7024 0.1610 0.405 Uiso 0.563(11) 1 calc R U P D 1
H30B H 0.4240 0.7965 0.1622 0.405 Uiso 0.563(11) 1 calc R U P D 1
H30C H 0.4645 0.7758 0.1152 0.405 Uiso 0.563(11) 1 calc R U P D 1
C303 C 0.5724(14) 0.7661(19) 0.2085(10) 0.266(9) Uani 0.563(11) 1 d D U P D 1
H30D H 0.5581 0.6996 0.2085 0.399 Uiso 0.563(11) 1 calc R U P D 1
H30E H 0.6162 0.7704 0.1957 0.399 Uiso 0.563(11) 1 calc R U P D 1
H30F H 0.5758 0.7911 0.2428 0.399 Uiso 0.563(11) 1 calc R U P D 1
O311 C 0.6191(13) 0.806(3) 0.2034(15) 0.269(10) Uani 0.437(11) 1 d D U P D 2
C311 C 0.5756(14) 0.8360(19) 0.1677(13) 0.261(7) Uani 0.437(11) 1 d D U P D 2
H311 H 0.5915 0.8677 0.1400 0.314 Uiso 0.437(11) 1 calc R U P D 2
N311 C 0.5119(15) 0.8252(15) 0.1675(10) 0.258(7) Uani 0.437(11) 1 d D U P D 2
C312 C 0.4809(15) 0.777(3) 0.2080(13) 0.269(9) Uani 0.437(11) 1 d D U P D 2
H31A H 0.4322 0.7773 0.2001 0.403 Uiso 0.437(11) 1 calc R U P D 2
H31B H 0.4972 0.7118 0.2112 0.403 Uiso 0.437(11) 1 calc R U P D 2
H31C H 0.4929 0.8112 0.2396 0.403 Uiso 0.437(11) 1 calc R U P D 2
C313 C 0.4651(18) 0.862(3) 0.1250(12) 0.273(9) Uani 0.437(11) 1 d D U P D 2
H31D H 0.4190 0.8474 0.1311 0.409 Uiso 0.437(11) 1 calc R U P D 2
H31E H 0.4707 0.9305 0.1222 0.409 Uiso 0.437(11) 1 calc R U P D 2
H31F H 0.4749 0.8311 0.0938 0.409 Uiso 0.437(11) 1 calc R U P D 2
O401 O 0.3811(14) 0.0348(19) 0.9822(12) 0.63(2) Uani 0.817(16) 1 d D U P . .
C401 C 0.3919(10) 0.118(2) 1.0032(8) 0.61(2) Uani 0.817(16) 1 d D U P . .
H401 H 0.3975 0.1219 1.0387 0.736 Uiso 0.817(16) 1 calc R U P . .
N401 N 0.3951(7) 0.1963(19) 0.9760(8) 0.60(2) Uani 0.817(16) 1 d D U P . .
C402 C 0.3872(19) 0.198(2) 0.9213(8) 0.55(2) Uani 0.817(16) 1 d D U P . .
H40A H 0.3915 0.2634 0.9096 0.820 Uiso 0.817(16) 1 calc R U P . .
H40B H 0.4219 0.1585 0.9087 0.820 Uiso 0.817(16) 1 calc R U P . .
H40C H 0.3430 0.1733 0.9088 0.820 Uiso 0.817(16) 1 calc R U P . .
C403 C 0.4073(17) 0.288(2) 1.0020(13) 0.63(2) Uani 0.817(16) 1 d D U P . .
H40D H 0.4084 0.3388 0.9772 0.941 Uiso 0.817(16) 1 calc R U P . .
H40E H 0.3713 0.3003 1.0231 0.941 Uiso 0.817(16) 1 calc R U P . .
H40F H 0.4503 0.2856 1.0231 0.941 Uiso 0.817(16) 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O8 1.931(4) 4_566 ?
Zn1 O5 1.950(3) . ?
Zn1 N1 2.046(4) . ?
Zn1 O2 2.073(3) . ?
Zn1 O1 2.253(4) . ?
Zn1 C7 2.519(5) . ?
Zn2 O6 2.048(3) . ?
Zn2 O9 2.054(3) . ?
Zn2 O12 2.060(3) 4_575 ?
Zn2 O7 2.065(3) 4_566 ?
Zn2 O4 2.124(4) 1_545 ?
Zn2 O2 2.169(3) . ?
Zn3 O11 1.940(3) 4_575 ?
Zn3 O10 1.942(3) . ?
Zn3 N4B 2.047(16) 1_655 ?
Zn3 N4A 2.048(10) 1_655 ?
Zn3 O3 2.109(4) 1_545 ?
Zn3 O4 2.181(4) 1_545 ?
Zn3 C14 2.496(5) 1_545 ?
O1 C7 1.226(7) . ?
O2 C7 1.255(6) . ?
O3 C14 1.248(6) . ?
O3 Zn3 2.109(4) 1_565 ?
O4 C14 1.233(6) . ?
O4 Zn2 2.124(4) 1_565 ?
O4 Zn3 2.181(4) 1_565 ?
O5 C21 1.261(6) . ?
O6 C21 1.240(6) . ?
O7 C28 1.231(6) . ?
O7 Zn2 2.065(3) 4_565 ?
O8 C28 1.263(6) . ?
O8 Zn1 1.931(4) 4_565 ?
O9 C35 1.244(6) . ?
O10 C35 1.252(6) . ?
O11 C42 1.260(6) . ?
O11 Zn3 1.940(3) 4_576 ?
O12 C42 1.229(6) . ?
O12 Zn2 2.060(3) 4_576 ?
C1 C2 1.361(7) . ?
C1 C6 1.373(8) . ?
C1 C7 1.485(7) . ?
C2 C3 1.385(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.361(8) . ?
C4 C11 1.489(7) . ?
C5 C6 1.376(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C13 1.350(8) . ?
C8 C9 1.379(8) . ?
C8 C14 1.489(7) . ?
C9 C10 1.385(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(8) . ?
C12 C13 1.376(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 Zn3 2.496(5) 1_565 ?
C15 C16 1.380(7) . ?
C15 C20 1.383(8) . ?
C15 C21 1.493(7) . ?
C16 C17 1.356(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(8) . ?
C18 C25 1.476(7) . ?
C19 C20 1.365(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C22 C23 1.350(9) . ?
C22 C27 1.351(8) . ?
C22 C28 1.486(7) . ?
C23 C24 1.393(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.349(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.358(8) . ?
C26 C27 1.388(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C29 C34 1.340(8) . ?
C29 C30 1.378(8) . ?
C29 C35 1.488(7) . ?
C30 C31 1.375(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.365(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(8) . ?
C32 C39 1.482(8) . ?
C33 C34 1.386(8) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C36 C37 1.369(8) . ?
C36 C41 1.378(7) . ?
C36 C42 1.506(7) . ?
C37 C38 1.377(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.380(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.372(8) . ?
C40 C41 1.368(7) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
N1 C47 1.330(7) . ?
N1 C43 1.333(7) . ?
N2 N3 1.198(8) . ?
N2 C45 1.423(7) . ?
N3 C50A 1.439(8) . ?
N3 C50B 1.448(11) . ?
C43 C44 1.383(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.391(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.362(9) . ?
C46 C47 1.373(8) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48A C49A 1.3900 . ?
C48A N4A 1.3900 . ?
C48A H48A 0.9300 . ?
C49A C50A 1.3900 . ?
C49A H49A 0.9300 . ?
C50A C51A 1.3900 . ?
C51A C52A 1.3900 . ?
C51A H51A 0.9300 . ?
C52A N4A 1.3900 . ?
C52A H52A 0.9300 . ?
N4A Zn3 2.048(5) 1_455 ?
C48B C49B 1.3900 . ?
C48B N4B 1.3900 . ?
C48B H48B 0.9300 . ?
C49B C50B 1.3900 . ?
C49B H49B 0.9300 . ?
C50B C51B 1.3900 . ?
C51B C52B 1.3900 . ?
C51B H51B 0.9300 . ?
C52B N4B 1.3900 . ?
C52B H52B 0.9300 . ?
N4B Zn3 2.047(10) 1_455 ?
O101 C101 1.280(7) . ?
C101 N101 1.277(17) . ?
C101 H101 0.9300 . ?
N101 C103 1.442(10) . ?
N101 C102 1.450(10) . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 0.9600 . ?
C103 H10D 0.9600 . ?
C103 H10E 0.9600 . ?
C103 H10F 0.9600 . ?
O201 C201 1.272(7) . ?
C201 N201 1.280(16) . ?
C201 H201 0.9300 . ?
N201 C202 1.438(10) . ?
N201 C203 1.449(10) . ?
C202 H20A 0.9600 . ?
C202 H20B 0.9600 . ?
C202 H20C 0.9600 . ?
C203 H20D 0.9600 . ?
C203 H20E 0.9600 . ?
C203 H20F 0.9600 . ?
O211 C211 1.274(7) . ?
C211 N211 1.266(16) . ?
C211 H211 0.9300 . ?
N211 C213 1.445(10) . ?
N211 C212 1.449(10) . ?
C212 H21A 0.9600 . ?
C212 H21B 0.9600 . ?
C212 H21C 0.9600 . ?
C213 H21D 0.9600 . ?
C213 H21E 0.9600 . ?
C213 H21F 0.9600 . ?
O301 C301 1.279(7) . ?
C301 N301 1.296(17) . ?
C301 H301 0.9300 . ?
N301 C303 1.424(10) . ?
N301 C302 1.451(10) . ?
C302 H30A 0.9600 . ?
C302 H30B 0.9600 . ?
C302 H30C 0.9600 . ?
C303 H30D 0.9600 . ?
C303 H30E 0.9600 . ?
C303 H30F 0.9600 . ?
O311 C311 1.269(7) . ?
C311 N311 1.263(18) . ?
C311 H311 0.9300 . ?
N311 C312 1.441(10) . ?
N311 C313 1.457(10) . ?
C312 H31A 0.9600 . ?
C312 H31B 0.9600 . ?
C312 H31C 0.9600 . ?
C313 H31D 0.9600 . ?
C313 H31E 0.9600 . ?
C313 H31F 0.9600 . ?
O401 C401 1.277(7) . ?
C401 N401 1.305(18) . ?
C401 H401 0.9300 . ?
N401 C402 1.429(10) . ?
N401 C403 1.444(10) . ?
C402 H40A 0.9600 . ?
C402 H40B 0.9600 . ?
C402 H40C 0.9600 . ?
C403 H40D 0.9600 . ?
C403 H40E 0.9600 . ?
C403 H40F 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
O8 Zn1 O5 115.26(18) 4_566 . ?
O8 Zn1 N1 97.54(17) 4_566 . ?
O5 Zn1 N1 96.15(16) . . ?
O8 Zn1 O2 106.01(15) 4_566 . ?
O5 Zn1 O2 99.33(15) . . ?
N1 Zn1 O2 142.67(16) . . ?
O8 Zn1 O1 101.3(2) 4_566 . ?
O5 Zn1 O1 142.0(2) . . ?
N1 Zn1 O1 88.71(17) . . ?
O2 Zn1 O1 58.83(14) . . ?
O8 Zn1 C7 105.97(19) 4_566 . ?
O5 Zn1 C7 123.11(19) . . ?
N1 Zn1 C7 115.91(18) . . ?
O2 Zn1 C7 29.75(16) . . ?
O1 Zn1 C7 29.08(16) . . ?
O6 Zn2 O9 179.35(15) . . ?
O6 Zn2 O12 87.37(15) . 4_575 ?
O9 Zn2 O12 92.37(16) . 4_575 ?
O6 Zn2 O7 94.52(16) . 4_566 ?
O9 Zn2 O7 85.74(16) . 4_566 ?
O12 Zn2 O7 178.11(16) 4_575 4_566 ?
O6 Zn2 O4 89.43(14) . 1_545 ?
O9 Zn2 O4 89.98(14) . 1_545 ?
O12 Zn2 O4 91.93(15) 4_575 1_545 ?
O7 Zn2 O4 88.18(15) 4_566 1_545 ?
O6 Zn2 O2 88.36(13) . . ?
O9 Zn2 O2 92.23(14) . . ?
O12 Zn2 O2 88.41(14) 4_575 . ?
O7 Zn2 O2 91.55(14) 4_566 . ?
O4 Zn2 O2 177.75(14) 1_545 . ?
O11 Zn3 O10 118.51(19) 4_575 . ?
O11 Zn3 N4B 95(4) 4_575 1_655 ?
O10 Zn3 N4B 99(4) . 1_655 ?
O11 Zn3 N4A 95(2) 4_575 1_655 ?
O10 Zn3 N4A 98(2) . 1_655 ?
O11 Zn3 O3 119.9(2) 4_575 1_545 ?
O10 Zn3 O3 119.2(2) . 1_545 ?
N4B Zn3 O3 92(4) 1_655 1_545 ?
N4A Zn3 O3 92(2) 1_655 1_545 ?
O11 Zn3 O4 100.18(15) 4_575 1_545 ?
O10 Zn3 O4 95.36(16) . 1_545 ?
N4B Zn3 O4 152(4) 1_655 1_545 ?
N4A Zn3 O4 151(2) 1_655 1_545 ?
O3 Zn3 O4 59.56(14) 1_545 1_545 ?
O11 Zn3 C14 112.67(18) 4_575 1_545 ?
O10 Zn3 C14 109.65(19) . 1_545 ?
N4B Zn3 C14 122(4) 1_655 1_545 ?
N4A Zn3 C14 122(2) 1_655 1_545 ?
O3 Zn3 C14 29.97(16) 1_545 1_545 ?
O4 Zn3 C14 29.59(15) 1_545 1_545 ?
C7 O1 Zn1 87.6(3) . . ?
C7 O2 Zn1 95.2(3) . . ?
C7 O2 Zn2 142.6(4) . . ?
Zn1 O2 Zn2 103.03(14) . . ?
C14 O3 Zn3 92.5(3) . 1_565 ?
C14 O4 Zn2 164.4(4) . 1_565 ?
C14 O4 Zn3 89.5(3) . 1_565 ?
Zn2 O4 Zn3 104.86(15) 1_565 1_565 ?
C21 O5 Zn1 120.3(3) . . ?
C21 O6 Zn2 142.4(3) . . ?
C28 O7 Zn2 140.4(4) . 4_565 ?
C28 O8 Zn1 125.5(3) . 4_565 ?
C35 O9 Zn2 139.0(3) . . ?
C35 O10 Zn3 124.3(3) . . ?
C42 O11 Zn3 127.1(3) . 4_576 ?
C42 O12 Zn2 140.1(4) . 4_576 ?
C2 C1 C6 118.4(5) . . ?
C2 C1 C7 121.0(5) . . ?
C6 C1 C7 120.5(5) . . ?
C1 C2 C3 120.8(5) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 120.8(6) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 117.8(5) . . ?
C5 C4 C11 121.8(5) . . ?
C3 C4 C11 120.4(6) . . ?
C4 C5 C6 121.6(6) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 120.5(6) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
O1 C7 O2 118.4(5) . . ?
O1 C7 C1 120.6(5) . . ?
O2 C7 C1 121.0(5) . . ?
O1 C7 Zn1 63.3(3) . . ?
O2 C7 Zn1 55.0(3) . . ?
C1 C7 Zn1 175.8(5) . . ?
C13 C8 C9 119.1(5) . . ?
C13 C8 C14 120.9(5) . . ?
C9 C8 C14 120.0(5) . . ?
C8 C9 C10 120.0(6) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 121.6(6) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 116.8(5) . . ?
C10 C11 C4 121.9(5) . . ?
C12 C11 C4 121.3(6) . . ?
C13 C12 C11 121.9(6) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C8 C13 C12 120.6(6) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
O4 C14 O3 118.4(5) . . ?
O4 C14 C8 121.0(5) . . ?
O3 C14 C8 120.5(5) . . ?
O4 C14 Zn3 60.9(3) . 1_565 ?
O3 C14 Zn3 57.5(3) . 1_565 ?
C8 C14 Zn3 178.0(4) . 1_565 ?
C16 C15 C20 117.2(5) . . ?
C16 C15 C21 121.1(5) . . ?
C20 C15 C21 121.7(5) . . ?
C17 C16 C15 121.5(6) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 121.9(6) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C19 116.8(5) . . ?
C17 C18 C25 122.2(5) . . ?
C19 C18 C25 120.9(5) . . ?
C20 C19 C18 121.0(5) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C15 121.7(6) . . ?
C19 C20 H20 119.2 . . ?
C15 C20 H20 119.2 . . ?
O6 C21 O5 125.6(5) . . ?
O6 C21 C15 118.1(5) . . ?
O5 C21 C15 116.3(5) . . ?
C23 C22 C27 117.3(6) . . ?
C23 C22 C28 120.9(6) . . ?
C27 C22 C28 121.8(5) . . ?
C22 C23 C24 120.7(7) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 122.9(7) . . ?
C25 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C24 C25 C26 115.4(6) . . ?
C24 C25 C18 122.4(6) . . ?
C26 C25 C18 121.9(6) . . ?
C25 C26 C27 122.3(6) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C22 C27 C26 121.2(6) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
O7 C28 O8 125.6(5) . . ?
O7 C28 C22 118.8(5) . . ?
O8 C28 C22 115.6(5) . . ?
C34 C29 C30 118.0(5) . . ?
C34 C29 C35 121.4(5) . . ?
C30 C29 C35 120.5(5) . . ?
C31 C30 C29 120.8(6) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 121.7(6) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 116.6(6) . . ?
C31 C32 C39 121.7(6) . . ?
C33 C32 C39 121.5(6) . . ?
C32 C33 C34 121.1(6) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C29 C34 C33 121.4(6) . . ?
C29 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
O9 C35 O10 125.3(5) . . ?
O9 C35 C29 117.4(5) . . ?
O10 C35 C29 117.3(5) . . ?
C37 C36 C41 118.1(5) . . ?
C37 C36 C42 121.3(5) . . ?
C41 C36 C42 120.6(5) . . ?
C36 C37 C38 120.9(6) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C39 121.6(6) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C40 C39 C38 116.5(5) . . ?
C40 C39 C32 122.5(5) . . ?
C38 C39 C32 120.9(6) . . ?
C41 C40 C39 122.5(6) . . ?
C41 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
C40 C41 C36 120.4(5) . . ?
C40 C41 H41 119.8 . . ?
C36 C41 H41 119.8 . . ?
O12 C42 O11 127.0(5) . . ?
O12 C42 C36 117.7(5) . . ?
O11 C42 C36 115.3(5) . . ?
C47 N1 C43 118.8(5) . . ?
C47 N1 Zn1 124.0(4) . . ?
C43 N1 Zn1 117.1(4) . . ?
N3 N2 C45 112.3(6) . . ?
N2 N3 C50A 112.9(7) . . ?
N2 N3 C50B 109.0(8) . . ?
N1 C43 C44 122.8(6) . . ?
N1 C43 H43 118.6 . . ?
C44 C43 H43 118.6 . . ?
C43 C44 C45 117.6(6) . . ?
C43 C44 H44 121.2 . . ?
C45 C44 H44 121.2 . . ?
C46 C45 C44 119.2(5) . . ?
C46 C45 N2 117.5(6) . . ?
C44 C45 N2 123.3(6) . . ?
C45 C46 C47 119.8(6) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
N1 C47 C46 121.8(6) . . ?
N1 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C49A C48A N4A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
N4A C48A H48A 120.0 . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C49A C50A N3 118.3(6) . . ?
C51A C50A N3 121.7(6) . . ?
C50A C51A C52A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
N4A C52A C51A 120.0 . . ?
N4A C52A H52A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C52A N4A C48A 120.0 . . ?
C52A N4A Zn3 120.5(4) . 1_455 ?
C48A N4A Zn3 119.4(4) . 1_455 ?
C49B C48B N4B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
N4B C48B H48B 120.0 . . ?
C48B C49B C50B 120.0 . . ?
C48B C49B H49B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C51B C50B C49B 120.0 . . ?
C51B C50B N3 126.9(10) . . ?
C49B C50B N3 113.1(10) . . ?
C50B C51B C52B 120.0 . . ?
C50B C51B H51B 120.0 . . ?
C52B C51B H51B 120.0 . . ?
N4B C52B C51B 120.0 . . ?
N4B C52B H52B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C52B N4B C48B 120.0 . . ?
C52B N4B Zn3 118.4(7) . 1_455 ?
C48B N4B Zn3 121.5(7) . 1_455 ?
N101 C101 O101 121.8(10) . . ?
N101 C101 H101 119.1 . . ?
O101 C101 H101 119.1 . . ?
C101 N101 C103 121.9(11) . . ?
C101 N101 C102 122.5(10) . . ?
C103 N101 C102 115.6(11) . . ?
N101 C102 H10A 109.5 . . ?
N101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
N101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
N101 C103 H10D 109.5 . . ?
N101 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
N101 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
O201 C201 N201 122.0(10) . . ?
O201 C201 H201 119.0 . . ?
N201 C201 H201 119.0 . . ?
C201 N201 C202 124.2(9) . . ?
C201 N201 C203 120.3(10) . . ?
C202 N201 C203 115.4(11) . . ?
N201 C202 H20A 109.5 . . ?
N201 C202 H20B 109.5 . . ?
H20A C202 H20B 109.5 . . ?
N201 C202 H20C 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
N201 C203 H20D 109.5 . . ?
N201 C203 H20E 109.5 . . ?
H20D C203 H20E 109.5 . . ?
N201 C203 H20F 109.5 . . ?
H20D C203 H20F 109.5 . . ?
H20E C203 H20F 109.5 . . ?
N211 C211 O211 123.6(10) . . ?
N211 C211 H211 118.2 . . ?
O211 C211 H211 118.2 . . ?
C211 N211 C213 119.5(10) . . ?
C211 N211 C212 122.7(10) . . ?
C213 N211 C212 117.8(11) . . ?
N211 C212 H21A 109.5 . . ?
N211 C212 H21B 109.5 . . ?
H21A C212 H21B 109.5 . . ?
N211 C212 H21C 109.5 . . ?
H21A C212 H21C 109.5 . . ?
H21B C212 H21C 109.5 . . ?
N211 C213 H21D 109.5 . . ?
N211 C213 H21E 109.5 . . ?
H21D C213 H21E 109.5 . . ?
N211 C213 H21F 109.5 . . ?
H21D C213 H21F 109.5 . . ?
H21E C213 H21F 109.5 . . ?
O301 C301 N301 122.1(10) . . ?
O301 C301 H301 119.0 . . ?
N301 C301 H301 119.0 . . ?
C301 N301 C303 121.5(10) . . ?
C301 N301 C302 121.6(10) . . ?
C303 N301 C302 116.9(11) . . ?
N301 C302 H30A 109.5 . . ?
N301 C302 H30B 109.5 . . ?
H30A C302 H30B 109.5 . . ?
N301 C302 H30C 109.5 . . ?
H30A C302 H30C 109.5 . . ?
H30B C302 H30C 109.5 . . ?
N301 C303 H30D 109.5 . . ?
N301 C303 H30E 109.5 . . ?
H30D C303 H30E 109.5 . . ?
N301 C303 H30F 109.5 . . ?
H30D C303 H30F 109.5 . . ?
H30E C303 H30F 109.5 . . ?
N311 C311 O311 123.7(10) . . ?
N311 C311 H311 118.2 . . ?
O311 C311 H311 118.2 . . ?
C311 N311 C312 123.4(10) . . ?
C311 N311 C313 120.4(11) . . ?
C312 N311 C313 116.1(12) . . ?
N311 C312 H31A 109.5 . . ?
N311 C312 H31B 109.5 . . ?
H31A C312 H31B 109.5 . . ?
N311 C312 H31C 109.5 . . ?
H31A C312 H31C 109.5 . . ?
H31B C312 H31C 109.5 . . ?
N311 C313 H31D 109.5 . . ?
N311 C313 H31E 109.5 . . ?
H31D C313 H31E 109.5 . . ?
N311 C313 H31F 109.5 . . ?
H31D C313 H31F 109.5 . . ?
H31E C313 H31F 109.5 . . ?
O401 C401 N401 121.5(10) . . ?
O401 C401 H401 119.2 . . ?
N401 C401 H401 119.2 . . ?
C401 N401 C402 123.9(10) . . ?
C401 N401 C403 119.0(10) . . ?
C402 N401 C403 117.1(12) . . ?
N401 C402 H40A 109.5 . . ?
N401 C402 H40B 109.5 . . ?
H40A C402 H40B 109.5 . . ?
N401 C402 H40C 109.5 . . ?
H40A C402 H40C 109.5 . . ?
H40B C402 H40C 109.5 . . ?
N401 C403 H40D 109.5 . . ?
N401 C403 H40E 109.5 . . ?
H40D C403 H40E 109.5 . . ?
N401 C403 H40F 109.5 . . ?
H40D C403 H40F 109.5 . . ?
H40E C403 H40F 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
C6 C1 C2 C3 -0.6(10) . . . . ?
C7 C1 C2 C3 176.6(6) . . . . ?
C1 C2 C3 C4 -1.6(10) . . . . ?
C2 C3 C4 C5 2.6(11) . . . . ?
C2 C3 C4 C11 -175.6(6) . . . . ?
C3 C4 C5 C6 -1.5(12) . . . . ?
C11 C4 C5 C6 176.6(7) . . . . ?
C2 C1 C6 C5 1.7(11) . . . . ?
C7 C1 C6 C5 -175.5(7) . . . . ?
C4 C5 C6 C1 -0.6(13) . . . . ?
Zn1 O1 C7 O2 -0.9(6) . . . . ?
Zn1 O1 C7 C1 178.3(5) . . . . ?
Zn1 O2 C7 O1 1.0(7) . . . . ?
Zn2 O2 C7 O1 -118.4(6) . . . . ?
Zn1 O2 C7 C1 -178.2(5) . . . . ?
Zn2 O2 C7 C1 62.3(9) . . . . ?
Zn2 O2 C7 Zn1 -119.5(6) . . . . ?
C2 C1 C7 O1 -171.0(7) . . . . ?
C6 C1 C7 O1 6.1(10) . . . . ?
C2 C1 C7 O2 8.3(9) . . . . ?
C6 C1 C7 O2 -174.7(6) . . . . ?
C13 C8 C9 C10 2.6(12) . . . . ?
C14 C8 C9 C10 -178.8(7) . . . . ?
C8 C9 C10 C11 -0.4(13) . . . . ?
C9 C10 C11 C12 -1.9(12) . . . . ?
C9 C10 C11 C4 178.2(7) . . . . ?
C5 C4 C11 C10 154.4(8) . . . . ?
C3 C4 C11 C10 -27.4(11) . . . . ?
C5 C4 C11 C12 -25.4(11) . . . . ?
C3 C4 C11 C12 152.7(7) . . . . ?
C10 C11 C12 C13 2.0(11) . . . . ?
C4 C11 C12 C13 -178.1(7) . . . . ?
C9 C8 C13 C12 -2.5(11) . . . . ?
C14 C8 C13 C12 178.9(7) . . . . ?
C11 C12 C13 C8 0.2(12) . . . . ?
Zn2 O4 C14 O3 158.4(12) 1_565 . . . ?
Zn3 O4 C14 O3 0.6(6) 1_565 . . . ?
Zn2 O4 C14 C8 -22.7(19) 1_565 . . . ?
Zn3 O4 C14 C8 179.6(5) 1_565 . . . ?
Zn2 O4 C14 Zn3 157.8(16) 1_565 . . 1_565 ?
Zn3 O3 C14 O4 -0.6(6) 1_565 . . . ?
Zn3 O3 C14 C8 -179.6(5) 1_565 . . . ?
C13 C8 C14 O4 -4.3(10) . . . . ?
C9 C8 C14 O4 177.1(7) . . . . ?
C13 C8 C14 O3 174.6(7) . . . . ?
C9 C8 C14 O3 -4.0(10) . . . . ?
C20 C15 C16 C17 1.0(10) . . . . ?
C21 C15 C16 C17 -175.9(6) . . . . ?
C15 C16 C17 C18 -1.0(11) . . . . ?
C16 C17 C18 C19 0.4(11) . . . . ?
C16 C17 C18 C25 178.7(7) . . . . ?
C17 C18 C19 C20 0.1(11) . . . . ?
C25 C18 C19 C20 -178.2(7) . . . . ?
C18 C19 C20 C15 0.0(11) . . . . ?
C16 C15 C20 C19 -0.5(11) . . . . ?
C21 C15 C20 C19 176.4(6) . . . . ?
Zn2 O6 C21 O5 -27.3(9) . . . . ?
Zn2 O6 C21 C15 151.1(4) . . . . ?
Zn1 O5 C21 O6 0.2(8) . . . . ?
Zn1 O5 C21 C15 -178.1(4) . . . . ?
C16 C15 C21 O6 -13.2(8) . . . . ?
C20 C15 C21 O6 170.0(6) . . . . ?
C16 C15 C21 O5 165.3(6) . . . . ?
C20 C15 C21 O5 -11.5(8) . . . . ?
C27 C22 C23 C24 2.3(12) . . . . ?
C28 C22 C23 C24 179.7(7) . . . . ?
C22 C23 C24 C25 0.8(14) . . . . ?
C23 C24 C25 C26 -3.4(13) . . . . ?
C23 C24 C25 C18 -177.8(8) . . . . ?
C17 C18 C25 C24 1.8(11) . . . . ?
C19 C18 C25 C24 180.0(7) . . . . ?
C17 C18 C25 C26 -172.2(8) . . . . ?
C19 C18 C25 C26 6.0(11) . . . . ?
C24 C25 C26 C27 3.1(13) . . . . ?
C18 C25 C26 C27 177.5(7) . . . . ?
C23 C22 C27 C26 -2.6(12) . . . . ?
C28 C22 C27 C26 -180.0(7) . . . . ?
C25 C26 C27 C22 -0.2(14) . . . . ?
Zn2 O7 C28 O8 -2.5(10) 4_565 . . . ?
Zn2 O7 C28 C22 176.9(4) 4_565 . . . ?
Zn1 O8 C28 O7 6.5(8) 4_565 . . . ?
Zn1 O8 C28 C22 -172.9(4) 4_565 . . . ?
C23 C22 C28 O7 -1.7(9) . . . . ?
C27 C22 C28 O7 175.6(7) . . . . ?
C23 C22 C28 O8 177.7(6) . . . . ?
C27 C22 C28 O8 -5.0(9) . . . . ?
C34 C29 C30 C31 2.9(12) . . . . ?
C35 C29 C30 C31 -179.5(7) . . . . ?
C29 C30 C31 C32 2.8(13) . . . . ?
C30 C31 C32 C33 -7.0(12) . . . . ?
C30 C31 C32 C39 179.2(7) . . . . ?
C31 C32 C33 C34 5.8(12) . . . . ?
C39 C32 C33 C34 179.6(7) . . . . ?
C30 C29 C34 C33 -4.2(12) . . . . ?
C35 C29 C34 C33 178.3(7) . . . . ?
C32 C33 C34 C29 -0.3(13) . . . . ?
Zn2 O9 C35 O10 36.7(9) . . . . ?
Zn2 O9 C35 C29 -144.5(5) . . . . ?
Zn3 O10 C35 O9 -4.4(8) . . . . ?
Zn3 O10 C35 C29 176.8(4) . . . . ?
C34 C29 C35 O9 3.8(9) . . . . ?
C30 C29 C35 O9 -173.7(6) . . . . ?
C34 C29 C35 O10 -177.3(6) . . . . ?
C30 C29 C35 O10 5.2(9) . . . . ?
C41 C36 C37 C38 -0.5(12) . . . . ?
C42 C36 C37 C38 -177.7(7) . . . . ?
C36 C37 C38 C39 -1.4(14) . . . . ?
C37 C38 C39 C40 2.0(13) . . . . ?
C37 C38 C39 C32 179.7(8) . . . . ?
C31 C32 C39 C40 -163.1(7) . . . . ?
C33 C32 C39 C40 23.4(12) . . . . ?
C31 C32 C39 C38 19.4(12) . . . . ?
C33 C32 C39 C38 -154.1(8) . . . . ?
C38 C39 C40 C41 -0.9(11) . . . . ?
C32 C39 C40 C41 -178.5(7) . . . . ?
C39 C40 C41 C36 -0.9(11) . . . . ?
C37 C36 C41 C40 1.6(10) . . . . ?
C42 C36 C41 C40 178.8(6) . . . . ?
Zn2 O12 C42 O11 5.4(10) 4_576 . . . ?
Zn2 O12 C42 C36 -176.4(4) 4_576 . . . ?
Zn3 O11 C42 O12 0.8(9) 4_576 . . . ?
Zn3 O11 C42 C36 -177.4(4) 4_576 . . . ?
C37 C36 C42 O12 174.1(7) . . . . ?
C41 C36 C42 O12 -3.1(9) . . . . ?
C37 C36 C42 O11 -7.6(9) . . . . ?
C41 C36 C42 O11 175.3(6) . . . . ?
C45 N2 N3 C50A 179.8(6) . . . . ?
C45 N2 N3 C50B 178.7(8) . . . . ?
C47 N1 C43 C44 0.1(10) . . . . ?
Zn1 N1 C43 C44 -175.8(5) . . . . ?
N1 C43 C44 C45 -0.6(11) . . . . ?
C43 C44 C45 C46 -0.9(11) . . . . ?
C43 C44 C45 N2 -177.9(7) . . . . ?
N3 N2 C45 C46 160.5(7) . . . . ?
N3 N2 C45 C44 -22.5(10) . . . . ?
C44 C45 C46 C47 2.7(11) . . . . ?
N2 C45 C46 C47 179.9(6) . . . . ?
C43 N1 C47 C46 1.8(9) . . . . ?
Zn1 N1 C47 C46 177.3(5) . . . . ?
C45 C46 C47 N1 -3.2(11) . . . . ?
N4A C48A C49A C50A 0.0 . . . . ?
C48A C49A C50A C51A 0.0 . . . . ?
C48A C49A C50A N3 179.8(7) . . . . ?
N2 N3 C50A C49A 144.1(7) . . . . ?
N2 N3 C50A C51A -36.2(9) . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?
N3 C50A C51A C52A -179.8(7) . . . . ?
C50A C51A C52A N4A 0.0 . . . . ?
C51A C52A N4A C48A 0.0 . . . . ?
C51A C52A N4A Zn3 -177.3(5) . . . 1_455 ?
C49A C48A N4A C52A 0.0 . . . . ?
C49A C48A N4A Zn3 177.4(5) . . . 1_455 ?
N4B C48B C49B C50B 0.0 . . . . ?
C48B C49B C50B C51B 0.0 . . . . ?
C48B C49B C50B N3 -177.9(11) . . . . ?
N2 N3 C50B C51B 0.9(14) . . . . ?
N2 N3 C50B C49B 178.6(9) . . . . ?
C49B C50B C51B C52B 0.0 . . . . ?
N3 C50B C51B C52B 177.6(13) . . . . ?
C50B C51B C52B N4B 0.0 . . . . ?
C51B C52B N4B C48B 0.0 . . . . ?
C51B C52B N4B Zn3 -177.2(9) . . . 1_455 ?
C49B C48B N4B C52B 0.0 . . . . ?
C49B C48B N4B Zn3 177.1(9) . . . 1_455 ?
O101 C101 N101 C103 179.9(3) . . . . ?
O101 C101 N101 C102 0.1(3) . . . . ?
O201 C201 N201 C202 0.0(4) . . . . ?
O201 C201 N201 C203 179.9(3) . . . . ?
O211 C211 N211 C213 -179.9(3) . . . . ?
O211 C211 N211 C212 -0.1(4) . . . . ?
O301 C301 N301 C303 179.9(3) . . . . ?
O301 C301 N301 C302 0.0(3) . . . . ?
O311 C311 N311 C312 0.0(4) . . . . ?
O311 C311 N311 C313 -180.0(4) . . . . ?
O401 C401 N401 C402 0.0(4) . . . . ?
O401 C401 N401 C403 179.9(3) . . . . ?

_refine_diff_density_max         0.738
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.097

_shelxl_version_number           2014/6

