# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_1
_audit_creation_date             2014-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H30 N12 Zn2, 4(Cl O4), 4(C2 H3 N)'
_chemical_formula_sum            'C50 H42 Cl4 N16 O16 Zn2'
_chemical_formula_weight         1395.53
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         c14h10n4o8cl2zn1
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'
Cl Cl 0.1484 0.1585 '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'

_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   24.8564(8)
_cell_length_b                   18.7724(6)
_cell_length_c                   12.3412(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5758.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13966
_cell_measurement_temperature    120.02(10)
_cell_measurement_theta_max      34.8470
_cell_measurement_theta_min      3.1770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            81604
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         37.917
_diffrn_reflns_theta_min         2.687
_diffrn_ambient_temperature      120.02(10)
_diffrn_detector_area_resol_mean 5.3250
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0009981000
_diffrn_orient_matrix_UB_12      -0.0335803000
_diffrn_orient_matrix_UB_13      0.0263248000
_diffrn_orient_matrix_UB_21      -0.0270322000
_diffrn_orient_matrix_UB_22      0.0065973000
_diffrn_orient_matrix_UB_23      0.0153601000
_diffrn_orient_matrix_UB_31      -0.0090584000
_diffrn_orient_matrix_UB_32      -0.0160410000
_diffrn_orient_matrix_UB_33      -0.0487292000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.828
_reflns_number_gt                21167
_reflns_number_total             27996
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.23
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.158
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
 Flack x determined using 7454 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         27996
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+6.6125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1387
_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. Shared sites
{C67A, C68B}
3. Uiso/Uaniso restraints and constraints
Uanis(O17B) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01
Uanis(C67A) = Uanis(C68B)
4. Others
 Sof(C70A)=Sof(C71A)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(N69A)=1-FVAR(1)
 Sof(C70B)=Sof(C71B)=Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(N69B)=FVAR(1)
 Sof(Cl16)=Sof(O11)=Sof(O17B)=Sof(O18B)=1-FVAR(2)
 Sof(Cl16)=Sof(O17A)=Sof(O19A)=Sof(O20A)=FVAR(2)
 Sof(C67A)=Sof(C68A)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(N66A)=1-FVAR(3)
 Sof(C67B)=Sof(C68B)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(N66B)=FVAR(3)
5.a Riding coordinates:
 C68B(H68D,H68E,H68F)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C22(H22), C23(H23), C27(H27), C28(H28), C29(H29), C30(H30),
  C33(H33), C34(H34), C35(H35), C36(H36), C40(H40), C41(H41), C45(H45),
 C46(H46), C47(H47), C48(H48), C51(H51), C52(H52), C53(H53), C54(H54)
5.c Idealised Me refined as rotating group:
 C68A(H68A,H68B,H68C), C62(H62A,H62B,H62C), C65(H65A,H65B,H65C), C71A(H71A,
 H71B,H71C), C71B(H71D,H71E,H71F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
C3 C 0.28893(16) 0.58375(19) 0.1688(3) 0.0173(6) Uani 1 1 d . . . . .
C4 C 0.32221(18) 0.5781(2) 0.0779(3) 0.0208(7) Uani 1 1 d . . . . .
H4 H 0.3275 0.5346 0.0435 0.025 Uiso 1 1 calc R . . . .
C5 C 0.34687(18) 0.6388(2) 0.0411(4) 0.0236(8) Uani 1 1 d . . . . .
H5 H 0.3673 0.6385 -0.0221 0.028 Uiso 1 1 calc R . . . .
C6 C 0.34032(16) 0.7012(2) 0.1015(3) 0.0182(7) Uani 1 1 d . . . . .
C8 C 0.26020(16) 0.52292(19) 0.2171(3) 0.0190(7) Uani 1 1 d . . . . .
C9 C 0.2714(2) 0.4535(2) 0.1880(4) 0.0305(10) Uani 1 1 d . . . . .
H9 H 0.2955 0.4439 0.1322 0.037 Uiso 1 1 calc R . . . .
C10 C 0.2464(2) 0.3984(2) 0.2430(5) 0.0354(12) Uani 1 1 d . . . . .
H10 H 0.2544 0.3512 0.2264 0.042 Uiso 1 1 calc R . . . .
C11 C 0.2093(2) 0.4146(2) 0.3231(5) 0.0316(9) Uani 1 1 d . . . . .
H11 H 0.1915 0.3785 0.3602 0.038 Uiso 1 1 calc R . . . .
C12 C 0.19909(18) 0.4859(2) 0.3474(4) 0.0257(8) Uani 1 1 d . . . . .
H12 H 0.1743 0.4969 0.4013 0.031 Uiso 1 1 calc R . . . .
C14 C 0.36537(16) 0.7704(2) 0.0725(3) 0.0181(7) Uani 1 1 d . . . . .
C15 C 0.39371(19) 0.7803(2) -0.0227(4) 0.0247(8) Uani 1 1 d . . . . .
H15 H 0.3990 0.7426 -0.0704 0.030 Uiso 1 1 calc R . . . .
C16 C 0.41430(18) 0.8477(2) -0.0461(4) 0.0253(8) Uani 1 1 d . . . . .
H16 H 0.4334 0.8557 -0.1097 0.030 Uiso 1 1 calc R . . . .
C17 C 0.40577(17) 0.9023(2) 0.0267(4) 0.0234(8) Uani 1 1 d . . . . .
H17 H 0.4188 0.9478 0.0129 0.028 Uiso 1 1 calc R . . . .
C18 C 0.37752(17) 0.8879(2) 0.1207(4) 0.0214(7) Uani 1 1 d . . . . .
H18 H 0.3720 0.9248 0.1698 0.026 Uiso 1 1 calc R . . . .
C21 C 0.15401(15) 0.7780(2) 0.2211(3) 0.0183(7) Uani 1 1 d . . . . .
C22 C 0.13716(18) 0.8485(2) 0.2129(4) 0.0249(8) Uani 1 1 d . . . . .
H22 H 0.1040 0.8599 0.1827 0.030 Uiso 1 1 calc R . . . .
C23 C 0.17089(18) 0.9006(2) 0.2504(4) 0.0249(8) Uani 1 1 d . . . . .
H23 H 0.1606 0.9482 0.2504 0.030 Uiso 1 1 calc R . . . .
C24 C 0.22162(16) 0.87936(19) 0.2892(4) 0.0194(6) Uani 1 1 d . . . . .
C26 C 0.12124(15) 0.7162(2) 0.1868(3) 0.0191(7) Uani 1 1 d . . . . .
C27 C 0.07621(18) 0.7246(3) 0.1225(4) 0.0273(9) Uani 1 1 d . . . . .
H27 H 0.0643 0.7698 0.1029 0.033 Uiso 1 1 calc R . . . .
C28 C 0.04905(19) 0.6639(3) 0.0878(4) 0.0325(10) Uani 1 1 d . . . . .
H28 H 0.0189 0.6680 0.0436 0.039 Uiso 1 1 calc R . . . .
C29 C 0.06692(18) 0.5981(3) 0.1191(4) 0.0261(8) Uani 1 1 d . . . . .
H29 H 0.0492 0.5570 0.0969 0.031 Uiso 1 1 calc R . . . .
C30 C 0.11231(17) 0.5941(2) 0.1849(3) 0.0216(7) Uani 1 1 d . . . . .
H30 H 0.1244 0.5494 0.2066 0.026 Uiso 1 1 calc R . . . .
C32 C 0.26266(16) 0.92889(19) 0.3326(3) 0.0205(7) Uani 1 1 d . . . . .
C33 C 0.2510(2) 0.9993(2) 0.3561(4) 0.0287(9) Uani 1 1 d . . . . .
H33 H 0.2169 1.0178 0.3433 0.034 Uiso 1 1 calc R . . . .
C34 C 0.2915(2) 1.0417(2) 0.3992(4) 0.0313(10) Uani 1 1 d . . . . .
H34 H 0.2847 1.0891 0.4159 0.038 Uiso 1 1 calc R . . . .
C35 C 0.3411(2) 1.0134(2) 0.4170(4) 0.0323(10) Uani 1 1 d . . . . .
H35 H 0.3687 1.0413 0.4454 0.039 Uiso 1 1 calc R . . . .
C36 C 0.34985(19) 0.9423(2) 0.3919(4) 0.0288(9) Uani 1 1 d . . . . .
H36 H 0.3837 0.9229 0.4044 0.035 Uiso 1 1 calc R . . . .
C39 C 0.24324(17) 0.6823(2) 0.5526(3) 0.0200(7) Uani 1 1 d . . . . .
C40 C 0.2776(2) 0.6923(2) 0.6410(4) 0.0278(9) Uani 1 1 d . . . . .
H40 H 0.2662 0.6826 0.7113 0.033 Uiso 1 1 calc R . . . .
C41 C 0.3289(2) 0.7170(2) 0.6208(4) 0.0280(9) Uani 1 1 d . . . . .
H41 H 0.3536 0.7233 0.6767 0.034 Uiso 1 1 calc R . . . .
C42 C 0.34251(17) 0.7323(2) 0.5134(3) 0.0200(7) Uani 1 1 d . . . . .
C44 C 0.18760(17) 0.6552(2) 0.5631(3) 0.0210(7) Uani 1 1 d . . . . .
C45 C 0.1612(2) 0.6533(2) 0.6616(4) 0.0282(9) Uani 1 1 d . . . . .
H45 H 0.1781 0.6695 0.7241 0.034 Uiso 1 1 calc R . . . .
C46 C 0.1093(2) 0.6270(3) 0.6662(4) 0.0304(10) Uani 1 1 d . . . . .
H46 H 0.0910 0.6245 0.7318 0.037 Uiso 1 1 calc R . . . .
C47 C 0.08516(19) 0.6045(3) 0.5711(4) 0.0274(9) Uani 1 1 d . . . . .
H47 H 0.0505 0.5859 0.5717 0.033 Uiso 1 1 calc R . . . .
C48 C 0.11385(17) 0.6103(2) 0.4747(4) 0.0234(8) Uani 1 1 d . . . . .
H48 H 0.0973 0.5959 0.4107 0.028 Uiso 1 1 calc R . . . .
C50 C 0.39604(17) 0.7563(2) 0.4773(4) 0.0236(8) Uani 1 1 d . . . . .
C51 C 0.44153(19) 0.7485(3) 0.5412(4) 0.0308(10) Uani 1 1 d . . . . .
H51 H 0.4387 0.7319 0.6120 0.037 Uiso 1 1 calc R . . . .
C52 C 0.4914(2) 0.7656(3) 0.4978(5) 0.0382(12) Uani 1 1 d . . . . .
H52 H 0.5224 0.7607 0.5392 0.046 Uiso 1 1 calc R . . . .
C53 C 0.49434(19) 0.7901(3) 0.3927(5) 0.0348(11) Uani 1 1 d . . . . .
H53 H 0.5274 0.8007 0.3613 0.042 Uiso 1 1 calc R . . . .
C54 C 0.44675(16) 0.7984(2) 0.3346(4) 0.0289(9) Uani 1 1 d . . . . .
H54 H 0.4486 0.8165 0.2645 0.035 Uiso 1 1 calc R . . . .
N1 N 0.30966(14) 0.70281(16) 0.1889(3) 0.0169(6) Uani 1 1 d . . . . .
N2 N 0.28260(13) 0.64544(16) 0.2205(3) 0.0166(6) Uani 1 1 d . . . . .
N7 N 0.22413(13) 0.53931(16) 0.2948(3) 0.0198(6) Uani 1 1 d . . . . .
N13 N 0.35774(13) 0.82343(17) 0.1442(3) 0.0181(6) Uani 1 1 d . . . . .
N19 N 0.23596(12) 0.81139(15) 0.2912(3) 0.0161(5) Uani 1 1 d . . . . .
N20 N 0.20136(13) 0.76051(17) 0.2616(3) 0.0168(6) Uani 1 1 d . . . . .
N25 N 0.13924(14) 0.65166(18) 0.2182(3) 0.0197(6) Uani 1 1 d . . . . .
N31 N 0.31136(14) 0.90079(18) 0.3505(3) 0.0224(7) Uani 1 1 d . . . . .
N37 N 0.30740(14) 0.72354(18) 0.4328(3) 0.0186(6) Uani 1 1 d . . . . .
N38 N 0.25864(14) 0.69647(17) 0.4523(3) 0.0185(6) Uani 1 1 d . . . . .
N43 N 0.16397(14) 0.63563(18) 0.4697(3) 0.0194(6) Uani 1 1 d . . . . .
N49 N 0.39866(14) 0.78177(19) 0.3750(3) 0.0212(6) Uani 1 1 d . . . . .
Zn1 Zn 0.20897(2) 0.65143(2) 0.32216(4) 0.01636(8) Uani 1 1 d . . . . .
Zn2 Zn 0.32248(2) 0.79330(2) 0.29432(4) 0.01638(8) Uani 1 1 d . . . . .
O19B O 0.6428(2) 0.4208(3) 0.2764(6) 0.0735(17) Uani 1 1 d . . . . .
Cl16_a Cl 0.5828(2) 0.4348(3) 0.2627(4) 0.0235(8) Uani 0.366(9) 1 d . . P A 1
O17A_a O 0.5612(6) 0.3870(7) 0.1821(11) 0.048(3) Uani 0.366(9) 1 d . . P A 1
O19A_a O 0.5748(4) 0.5080(5) 0.2261(11) 0.040(3) Uani 0.366(9) 1 d . . P A 1
O20A_a O 0.5560(6) 0.4219(7) 0.3616(10) 0.053(4) Uani 0.366(9) 1 d . . P A 1
Cl16_b Cl 0.58990(13) 0.4122(2) 0.2549(3) 0.0287(6) Uani 0.634(9) 1 d . . P A 2
O11_b O 0.5883(6) 0.4149(6) 0.1393(8) 0.086(4) Uani 0.634(9) 1 d . . P A 2
O17B_b O 0.5624(6) 0.4642(7) 0.3015(13) 0.133(6) Uani 0.634(9) 1 d . U P A 2
O18B_b O 0.5786(4) 0.3421(3) 0.2924(6) 0.064(3) Uani 0.634(9) 1 d . . P A 2
C67A_a C 0.4411(3) 0.3467(7) 0.3646(12) 0.094(4) Uani 0.457(16) 1 d . . P B 1
C68A_a C 0.4360(7) 0.4018(11) 0.434(2) 0.083(8) Uani 0.457(16) 1 d . . P B 1
H68A_a H 0.4450 0.4453 0.3972 0.125 Uiso 0.457(16) 1 calc GR . P B 1
H68B_a H 0.4599 0.3950 0.4941 0.125 Uiso 0.457(16) 1 calc GR . P B 1
H68C_a H 0.3996 0.4042 0.4595 0.125 Uiso 0.457(16) 1 calc GR . P B 1
N66A_a N 0.4473(8) 0.2848(10) 0.3366(12) 0.063(4) Uani 0.457(16) 1 d . . P B 1
C61 C 0.4343(3) 0.5968(3) 0.3629(5) 0.0456(14) Uani 1 1 d . . . . .
C62 C 0.4884(3) 0.5878(4) 0.4050(7) 0.067(2) Uani 1 1 d . . . . .
H62A H 0.5119 0.6220 0.3719 0.101 Uiso 1 1 calc GR . . . .
H62B H 0.5010 0.5406 0.3888 0.101 Uiso 1 1 calc GR . . . .
H62C H 0.4883 0.5947 0.4820 0.101 Uiso 1 1 calc GR . . . .
N60 N 0.3931(2) 0.6037(4) 0.3308(6) 0.0619(16) Uani 1 1 d . . . . .
C64 C 0.2808(4) 0.4917(4) 0.5471(6) 0.059(2) Uani 1 1 d . . . . .
C65 C 0.3290(4) 0.4707(5) 0.4897(7) 0.073(3) Uani 1 1 d . . . . .
H65A H 0.3291 0.4920 0.4190 0.109 Uiso 1 1 calc GR . . . .
H65B H 0.3298 0.4198 0.4828 0.109 Uiso 1 1 calc GR . . . .
H65C H 0.3600 0.4864 0.5294 0.109 Uiso 1 1 calc GR . . . .
N63 N 0.2430(4) 0.5056(4) 0.5918(6) 0.086(3) Uani 1 1 d . . . . .
C70A_a C 0.4671(5) 0.6187(8) 0.1064(11) 0.040(3) Uani 0.462(12) 1 d . . P C 1
C71A_a C 0.4608(8) 0.5435(10) 0.0888(14) 0.056(4) Uani 0.462(12) 1 d . . P C 1
H71A_a H 0.4585 0.5341 0.0125 0.084 Uiso 0.462(12) 1 calc GR . P C 1
H71B_a H 0.4284 0.5274 0.1237 0.084 Uiso 0.462(12) 1 calc GR . P C 1
H71C_a H 0.4911 0.5186 0.1186 0.084 Uiso 0.462(12) 1 calc GR . P C 1
N69A_a N 0.4714(5) 0.6780(7) 0.1248(13) 0.056(4) Uani 0.462(12) 1 d . . P C 1
C67B_b C 0.4739(7) 0.2823(11) 0.3107(15) 0.058(4) Uani 0.543(16) 1 d . . P B 2
C68B_b C 0.4411(3) 0.3467(7) 0.3646(12) 0.094(4) Uani 0.543(16) 1 d . . P B 2
H68D_b H 0.4456 0.3889 0.3214 0.141 Uiso 0.543(16) 1 d R . P B 2
H68E_b H 0.4540 0.3551 0.4363 0.141 Uiso 0.543(16) 1 d R . P B 2
H68F_b H 0.4034 0.3346 0.3671 0.141 Uiso 0.543(16) 1 d R . P B 2
N66B_b N 0.4996(6) 0.2357(8) 0.2849(12) 0.079(5) Uani 0.543(16) 1 d . . P B 2
C70B_b C 0.4843(5) 0.5644(9) 0.1189(11) 0.054(4) Uani 0.538(12) 1 d . . P C 2
C71B_b C 0.4529(5) 0.4999(6) 0.1285(13) 0.048(3) Uani 0.538(12) 1 d . . P C 2
H71D_b H 0.4331 0.4921 0.0627 0.072 Uiso 0.538(12) 1 calc GR . P C 2
H71E_b H 0.4282 0.5044 0.1880 0.072 Uiso 0.538(12) 1 calc GR . P C 2
H71F_b H 0.4764 0.4602 0.1413 0.072 Uiso 0.538(12) 1 calc GR . P C 2
N69B_b N 0.5098(5) 0.6134(7) 0.1079(9) 0.064(4) Uani 0.538(12) 1 d . . P C 2
Cl1 Cl 0.63228(5) 0.65861(6) 0.52520(10) 0.0277(2) Uani 1 1 d . . . . .
O2 O 0.5991(3) 0.6609(4) 0.6151(5) 0.104(3) Uani 1 1 d . . . . .
O3 O 0.6361(2) 0.5871(2) 0.4854(4) 0.0479(11) Uani 1 1 d . . . . .
O4 O 0.6856(2) 0.6806(3) 0.5503(8) 0.105(3) Uani 1 1 d . . . . .
O5 O 0.6127(2) 0.7058(2) 0.4437(3) 0.0460(10) Uani 1 1 d . . . . .
Cl6 Cl 0.49124(4) 0.00744(7) 0.34234(11) 0.0354(3) Uani 1 1 d . . . . .
O7 O 0.46316(16) -0.0213(3) 0.2506(4) 0.0466(11) Uani 1 1 d . . . . .
O8 O 0.4810(2) -0.0352(3) 0.4376(5) 0.0613(13) Uani 1 1 d . . . . .
O9 O 0.54833(14) 0.0098(2) 0.3213(4) 0.0488(11) Uani 1 1 d . . . . .
O10 O 0.47216(15) 0.0779(2) 0.3644(4) 0.0438(10) Uani 1 1 d . . . . .
Cl11 Cl 0.27569(4) 0.25430(5) 0.45773(9) 0.02481(19) Uani 1 1 d . . . . .
O12 O 0.23093(19) 0.2374(2) 0.3880(3) 0.0438(10) Uani 1 1 d . . . . .
O13 O 0.28694(17) 0.19346(17) 0.5252(3) 0.0347(8) Uani 1 1 d . . . . .
O14 O 0.3213(2) 0.2728(3) 0.3950(5) 0.0787(19) Uani 1 1 d . . . . .
O15 O 0.25998(17) 0.31327(18) 0.5252(3) 0.0354(8) 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
C3 C4 1.398(6) . ?
C3 C8 1.473(5) . ?
C3 N2 1.332(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(6) . ?
C6 C14 1.485(5) . ?
C6 N1 1.322(5) . ?
C8 C9 1.380(5) . ?
C8 N7 1.348(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.395(6) . ?
C12 H12 0.9300 . ?
C12 N7 1.346(5) . ?
C14 C15 1.382(6) . ?
C14 N13 1.345(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.396(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(6) . ?
C18 H18 0.9300 . ?
C18 N13 1.339(5) . ?
C21 C22 1.392(6) . ?
C21 C26 1.478(5) . ?
C21 N20 1.320(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.406(6) . ?
C24 C32 1.481(5) . ?
C24 N19 1.325(5) . ?
C26 C27 1.381(6) . ?
C26 N25 1.349(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.394(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.367(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(6) . ?
C30 H30 0.9300 . ?
C30 N25 1.336(5) . ?
C32 C33 1.384(6) . ?
C32 N31 1.339(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.361(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.387(6) . ?
C36 H36 0.9300 . ?
C36 N31 1.336(5) . ?
C39 C40 1.399(6) . ?
C39 C44 1.479(6) . ?
C39 N38 1.322(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.379(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.398(6) . ?
C42 C50 1.474(6) . ?
C42 N37 1.333(5) . ?
C44 C45 1.383(6) . ?
C44 N43 1.345(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.381(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.384(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.392(6) . ?
C48 H48 0.9300 . ?
C48 N43 1.334(5) . ?
C50 C51 1.386(6) . ?
C50 N49 1.352(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.387(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.377(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.392(7) . ?
C54 H54 0.9300 . ?
C54 N49 1.332(6) . ?
N1 N2 1.328(4) . ?
N1 Zn2 2.163(3) . ?
N2 Zn1 2.221(3) . ?
N7 Zn1 2.165(3) . ?
N13 Zn2 2.126(3) . ?
N19 N20 1.336(4) . ?
N19 Zn2 2.178(3) . ?
N20 Zn1 2.188(3) . ?
N25 Zn1 2.157(3) . ?
N31 Zn2 2.152(3) . ?
N37 N38 1.336(5) . ?
N37 Zn2 2.185(3) . ?
N38 Zn1 2.195(3) . ?
N43 Zn1 2.157(3) . ?
N49 Zn2 2.150(3) . ?
O19B Cl16_a 1.524(7) . ?
O19B Cl16_b 1.351(6) . ?
Cl16_a O17A_a 1.444(11) . ?
Cl16_a O19A_a 1.460(11) . ?
Cl16_a O20A_a 1.411(13) . ?
Cl16_b O11_b 1.428(10) . ?
Cl16_b O17B_b 1.324(11) . ?
Cl16_b O18B_b 1.422(7) . ?
C67A_a C68A_a 1.35(2) . ?
C67A_a N66A_a 1.22(2) . ?
C68A_a H68A_a 0.9600 . ?
C68A_a H68B_a 0.9600 . ?
C68A_a H68C_a 0.9600 . ?
C61 C62 1.452(9) . ?
C61 N60 1.107(8) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C64 C65 1.447(13) . ?
C64 N63 1.120(12) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C70A_a C71A_a 1.44(2) . ?
C70A_a N69A_a 1.141(19) . ?
C71A_a H71A_a 0.9600 . ?
C71A_a H71B_a 0.9600 . ?
C71A_a H71C_a 0.9600 . ?
C67B_b N66B_b 1.13(2) . ?
C70B_b C71B_b 1.447(16) . ?
C70B_b N69B_b 1.125(16) . ?
C71B_b H71D_b 0.9600 . ?
C71B_b H71E_b 0.9600 . ?
C71B_b H71F_b 0.9600 . ?
Cl1 O2 1.383(5) . ?
Cl1 O3 1.433(4) . ?
Cl1 O4 1.421(5) . ?
Cl1 O5 1.426(4) . ?
Cl6 O7 1.435(4) . ?
Cl6 O8 1.446(6) . ?
Cl6 O9 1.443(4) . ?
Cl6 O10 1.432(4) . ?
Cl11 O12 1.442(4) . ?
Cl11 O13 1.441(4) . ?
Cl11 O14 1.416(5) . ?
Cl11 O15 1.439(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C3 C8 123.6(3) . . ?
N2 C3 C4 121.4(3) . . ?
N2 C3 C8 115.0(3) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 117.9(4) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 121.1 . . ?
C4 C5 C6 117.8(4) . . ?
C6 C5 H5 121.1 . . ?
C5 C6 C14 123.8(4) . . ?
N1 C6 C5 121.5(4) . . ?
N1 C6 C14 114.7(3) . . ?
C9 C8 C3 121.9(4) . . ?
N7 C8 C3 115.7(3) . . ?
N7 C8 C9 122.4(4) . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(4) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.9(4) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(4) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 119.1 . . ?
N7 C12 C11 121.8(4) . . ?
N7 C12 H12 119.1 . . ?
C15 C14 C6 122.4(4) . . ?
N13 C14 C6 115.5(3) . . ?
N13 C14 C15 122.1(4) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.7(4) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 118.5 . . ?
N13 C18 C17 123.0(4) . . ?
N13 C18 H18 118.5 . . ?
C22 C21 C26 124.0(4) . . ?
N20 C21 C22 122.2(4) . . ?
N20 C21 C26 113.9(3) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 C21 118.0(4) . . ?
C23 C22 H22 121.0 . . ?
C22 C23 H23 121.3 . . ?
C22 C23 C24 117.5(4) . . ?
C24 C23 H23 121.3 . . ?
C23 C24 C32 124.3(3) . . ?
N19 C24 C23 121.4(4) . . ?
N19 C24 C32 114.4(3) . . ?
C27 C26 C21 121.4(4) . . ?
N25 C26 C21 116.1(3) . . ?
N25 C26 C27 122.4(4) . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118.4(4) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.5(4) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 118.6 . . ?
N25 C30 C29 122.8(4) . . ?
N25 C30 H30 118.6 . . ?
C33 C32 C24 122.1(4) . . ?
N31 C32 C24 115.8(3) . . ?
N31 C32 C33 122.0(4) . . ?
C32 C33 H33 120.8 . . ?
C32 C33 C34 118.4(4) . . ?
C34 C33 H33 120.8 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.7(4) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.8(4) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 118.8 . . ?
N31 C36 C35 122.3(5) . . ?
N31 C36 H36 118.8 . . ?
C40 C39 C44 123.3(4) . . ?
N38 C39 C40 121.7(4) . . ?
N38 C39 C44 115.0(4) . . ?
C39 C40 H40 121.0 . . ?
C41 C40 C39 117.9(4) . . ?
C41 C40 H40 121.0 . . ?
C40 C41 H41 121.2 . . ?
C40 C41 C42 117.6(4) . . ?
C42 C41 H41 121.2 . . ?
C41 C42 C50 124.6(4) . . ?
N37 C42 C41 121.6(4) . . ?
N37 C42 C50 113.8(4) . . ?
C45 C44 C39 122.0(4) . . ?
N43 C44 C39 115.3(4) . . ?
N43 C44 C45 122.6(4) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.2(4) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 120.7 . . ?
C45 C46 C47 118.7(4) . . ?
C47 C46 H46 120.7 . . ?
C46 C47 H47 120.7 . . ?
C46 C47 C48 118.6(4) . . ?
C48 C47 H47 120.7 . . ?
C47 C48 H48 118.5 . . ?
N43 C48 C47 123.1(4) . . ?
N43 C48 H48 118.5 . . ?
C51 C50 C42 122.2(4) . . ?
N49 C50 C42 115.7(4) . . ?
N49 C50 C51 122.0(4) . . ?
C50 C51 H51 120.5 . . ?
C50 C51 C52 119.0(5) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 H52 120.4 . . ?
C53 C52 C51 119.2(5) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 120.7 . . ?
C52 C53 C54 118.5(5) . . ?
C54 C53 H53 120.7 . . ?
C53 C54 H54 118.6 . . ?
N49 C54 C53 122.9(5) . . ?
N49 C54 H54 118.6 . . ?
C6 N1 N2 120.9(3) . . ?
C6 N1 Zn2 115.1(3) . . ?
N2 N1 Zn2 122.3(3) . . ?
C3 N2 Zn1 114.3(2) . . ?
N1 N2 C3 120.3(3) . . ?
N1 N2 Zn1 122.8(2) . . ?
C8 N7 Zn1 116.7(2) . . ?
C12 N7 C8 118.7(3) . . ?
C12 N7 Zn1 124.6(3) . . ?
C14 N13 Zn2 115.7(2) . . ?
C18 N13 C14 118.4(4) . . ?
C18 N13 Zn2 125.5(3) . . ?
C24 N19 N20 120.7(3) . . ?
C24 N19 Zn2 114.6(2) . . ?
N20 N19 Zn2 121.9(2) . . ?
C21 N20 N19 120.0(3) . . ?
C21 N20 Zn1 116.0(2) . . ?
N19 N20 Zn1 121.3(2) . . ?
C26 N25 Zn1 116.0(3) . . ?
C30 N25 C26 118.2(4) . . ?
C30 N25 Zn1 125.7(3) . . ?
C32 N31 Zn2 115.6(3) . . ?
C36 N31 C32 118.7(4) . . ?
C36 N31 Zn2 125.4(3) . . ?
C42 N37 N38 120.4(4) . . ?
C42 N37 Zn2 113.4(3) . . ?
N38 N37 Zn2 121.7(3) . . ?
C39 N38 N37 120.5(3) . . ?
C39 N38 Zn1 116.4(3) . . ?
N37 N38 Zn1 121.6(3) . . ?
C44 N43 Zn1 117.3(3) . . ?
C48 N43 C44 117.7(4) . . ?
C48 N43 Zn1 124.9(3) . . ?
C50 N49 Zn2 115.2(3) . . ?
C54 N49 C50 118.4(4) . . ?
C54 N49 Zn2 126.4(3) . . ?
N7 Zn1 N2 73.70(12) . . ?
N7 Zn1 N20 150.65(14) . . ?
N7 Zn1 N38 113.00(13) . . ?
N20 Zn1 N2 85.74(12) . . ?
N20 Zn1 N38 86.46(12) . . ?
N25 Zn1 N2 109.05(13) . . ?
N25 Zn1 N7 92.81(13) . . ?
N25 Zn1 N20 74.05(12) . . ?
N25 Zn1 N38 152.45(13) . . ?
N25 Zn1 N43 94.91(13) . . ?
N38 Zn1 N2 88.24(13) . . ?
N43 Zn1 N2 153.73(13) . . ?
N43 Zn1 N7 95.06(13) . . ?
N43 Zn1 N20 111.85(12) . . ?
N43 Zn1 N38 74.16(13) . . ?
N1 Zn2 N19 88.07(12) . . ?
N1 Zn2 N37 88.53(13) . . ?
N13 Zn2 N1 75.26(12) . . ?
N13 Zn2 N19 110.50(13) . . ?
N13 Zn2 N31 94.84(13) . . ?
N13 Zn2 N37 155.71(13) . . ?
N13 Zn2 N49 93.85(14) . . ?
N19 Zn2 N37 86.43(13) . . ?
N31 Zn2 N1 155.70(13) . . ?
N31 Zn2 N19 74.49(12) . . ?
N31 Zn2 N37 106.74(14) . . ?
N49 Zn2 N1 109.21(13) . . ?
N49 Zn2 N19 153.33(14) . . ?
N49 Zn2 N31 93.34(14) . . ?
N49 Zn2 N37 74.26(13) . . ?
O17A_a Cl16_a O19B 109.4(7) . . ?
O17A_a Cl16_a O19A_a 108.8(9) . . ?
O19A_a Cl16_a O19B 109.3(5) . . ?
O20A_a Cl16_a O19B 109.6(8) . . ?
O20A_a Cl16_a O17A_a 108.3(9) . . ?
O20A_a Cl16_a O19A_a 111.5(9) . . ?
O19B Cl16_b O11_b 102.6(7) . . ?
O19B Cl16_b O18B_b 103.8(5) . . ?
O17B_b Cl16_b O19B 109.2(9) . . ?
O17B_b Cl16_b O11_b 113.2(9) . . ?
O17B_b Cl16_b O18B_b 116.0(8) . . ?
O18B_b Cl16_b O11_b 110.7(7) . . ?
N66A_a C67A_a C68A_a 157.0(18) . . ?
C67A_a C68A_a H68A_a 109.5 . . ?
C67A_a C68A_a H68B_a 109.5 . . ?
C67A_a C68A_a H68C_a 109.5 . . ?
H68A_a C68A_a H68B_a 109.5 . . ?
H68A_a C68A_a H68C_a 109.5 . . ?
H68B_a C68A_a H68C_a 109.5 . . ?
N60 C61 C62 179.9(11) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N63 C64 C65 177.6(9) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N69A_a C70A_a C71A_a 177.0(17) . . ?
C70A_a C71A_a H71A_a 109.5 . . ?
C70A_a C71A_a H71B_a 109.5 . . ?
C70A_a C71A_a H71C_a 109.5 . . ?
H71A_a C71A_a H71B_a 109.5 . . ?
H71A_a C71A_a H71C_a 109.5 . . ?
H71B_a C71A_a H71C_a 109.5 . . ?
N69B_b C70B_b C71B_b 177.2(16) . . ?
C70B_b C71B_b H71D_b 109.5 . . ?
C70B_b C71B_b H71E_b 109.5 . . ?
C70B_b C71B_b H71F_b 109.5 . . ?
H71D_b C71B_b H71E_b 109.5 . . ?
H71D_b C71B_b H71F_b 109.5 . . ?
H71E_b C71B_b H71F_b 109.5 . . ?
O2 Cl1 O3 110.1(4) . . ?
O2 Cl1 O4 111.8(6) . . ?
O2 Cl1 O5 110.1(3) . . ?
O4 Cl1 O3 106.6(3) . . ?
O4 Cl1 O5 107.0(4) . . ?
O5 Cl1 O3 111.2(3) . . ?
O7 Cl6 O8 110.4(3) . . ?
O7 Cl6 O9 110.4(3) . . ?
O9 Cl6 O8 109.6(3) . . ?
O10 Cl6 O7 109.6(3) . . ?
O10 Cl6 O8 107.4(3) . . ?
O10 Cl6 O9 109.4(2) . . ?
O13 Cl11 O12 108.7(2) . . ?
O14 Cl11 O12 110.2(4) . . ?
O14 Cl11 O13 110.8(3) . . ?
O14 Cl11 O15 110.2(3) . . ?
O15 Cl11 O12 107.8(2) . . ?
O15 Cl11 O13 109.1(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
C3 C4 C5 C6 4.6(6) . . . . ?
C3 C8 C9 C10 174.5(5) . . . . ?
C3 C8 N7 C12 -175.6(4) . . . . ?
C3 C8 N7 Zn1 6.2(5) . . . . ?
C4 C3 C8 C9 11.7(7) . . . . ?
C4 C3 C8 N7 -171.1(4) . . . . ?
C4 C3 N2 N1 -2.6(6) . . . . ?
C4 C3 N2 Zn1 159.8(3) . . . . ?
C4 C5 C6 C14 178.9(4) . . . . ?
C4 C5 C6 N1 -2.7(7) . . . . ?
C5 C6 C14 C15 5.8(7) . . . . ?
C5 C6 C14 N13 -175.5(4) . . . . ?
C5 C6 N1 N2 -2.1(6) . . . . ?
C5 C6 N1 Zn2 163.4(3) . . . . ?
C6 C14 C15 C16 177.5(4) . . . . ?
C6 C14 N13 C18 -177.4(4) . . . . ?
C6 C14 N13 Zn2 9.3(4) . . . . ?
C6 N1 N2 C3 4.8(5) . . . . ?
C6 N1 N2 Zn1 -156.0(3) . . . . ?
C8 C3 C4 C5 -179.7(4) . . . . ?
C8 C3 N2 N1 175.2(3) . . . . ?
C8 C3 N2 Zn1 -22.5(4) . . . . ?
C8 C9 C10 C11 2.3(9) . . . . ?
C9 C8 N7 C12 1.5(6) . . . . ?
C9 C8 N7 Zn1 -176.6(4) . . . . ?
C9 C10 C11 C12 -1.2(9) . . . . ?
C10 C11 C12 N7 0.3(8) . . . . ?
C11 C12 N7 C8 -0.4(7) . . . . ?
C11 C12 N7 Zn1 177.6(4) . . . . ?
C14 C6 N1 N2 176.4(3) . . . . ?
C14 C6 N1 Zn2 -18.1(4) . . . . ?
C14 C15 C16 C17 0.1(7) . . . . ?
C15 C14 N13 C18 1.3(6) . . . . ?
C15 C14 N13 Zn2 -172.0(3) . . . . ?
C15 C16 C17 C18 0.6(7) . . . . ?
C16 C17 C18 N13 -0.3(7) . . . . ?
C17 C18 N13 C14 -0.6(6) . . . . ?
C17 C18 N13 Zn2 172.0(3) . . . . ?
C21 C22 C23 C24 3.6(7) . . . . ?
C21 C26 C27 C28 176.2(4) . . . . ?
C21 C26 N25 C30 -177.0(4) . . . . ?
C21 C26 N25 Zn1 4.4(5) . . . . ?
C22 C21 C26 C27 14.3(7) . . . . ?
C22 C21 C26 N25 -168.4(4) . . . . ?
C22 C21 N20 N19 -3.3(6) . . . . ?
C22 C21 N20 Zn1 158.4(3) . . . . ?
C22 C23 C24 C32 -179.9(4) . . . . ?
C22 C23 C24 N19 -1.3(7) . . . . ?
C23 C24 C32 C33 11.4(7) . . . . ?
C23 C24 C32 N31 -170.4(4) . . . . ?
C23 C24 N19 N20 -3.5(6) . . . . ?
C23 C24 N19 Zn2 157.9(3) . . . . ?
C24 C32 C33 C34 178.4(4) . . . . ?
C24 C32 N31 C36 -178.6(4) . . . . ?
C24 C32 N31 Zn2 7.2(5) . . . . ?
C24 N19 N20 C21 5.8(6) . . . . ?
C24 N19 N20 Zn1 -155.0(3) . . . . ?
C26 C21 C22 C23 178.2(4) . . . . ?
C26 C21 N20 N19 177.0(3) . . . . ?
C26 C21 N20 Zn1 -21.3(4) . . . . ?
C26 C27 C28 C29 0.9(8) . . . . ?
C27 C26 N25 C30 0.3(6) . . . . ?
C27 C26 N25 Zn1 -178.3(3) . . . . ?
C27 C28 C29 C30 -0.3(8) . . . . ?
C28 C29 C30 N25 -0.4(7) . . . . ?
C29 C30 N25 C26 0.4(6) . . . . ?
C29 C30 N25 Zn1 178.9(3) . . . . ?
C32 C24 N19 N20 175.3(3) . . . . ?
C32 C24 N19 Zn2 -23.4(5) . . . . ?
C32 C33 C34 C35 0.1(7) . . . . ?
C33 C32 N31 C36 -0.3(7) . . . . ?
C33 C32 N31 Zn2 -174.5(3) . . . . ?
C33 C34 C35 C36 -0.4(8) . . . . ?
C34 C35 C36 N31 0.3(8) . . . . ?
C35 C36 N31 C32 0.0(7) . . . . ?
C35 C36 N31 Zn2 173.6(4) . . . . ?
C39 C40 C41 C42 1.8(7) . . . . ?
C39 C44 C45 C46 -179.7(4) . . . . ?
C39 C44 N43 C48 179.6(4) . . . . ?
C39 C44 N43 Zn1 -2.8(4) . . . . ?
C40 C39 C44 C45 15.3(6) . . . . ?
C40 C39 C44 N43 -167.5(4) . . . . ?
C40 C39 N38 N37 -2.5(6) . . . . ?
C40 C39 N38 Zn1 164.0(3) . . . . ?
C40 C41 C42 C50 -177.4(4) . . . . ?
C40 C41 C42 N37 0.1(7) . . . . ?
C41 C42 C50 C51 17.2(7) . . . . ?
C41 C42 C50 N49 -167.4(4) . . . . ?
C41 C42 N37 N38 -3.2(6) . . . . ?
C41 C42 N37 Zn2 153.2(3) . . . . ?
C42 C50 C51 C52 173.5(4) . . . . ?
C42 C50 N49 C54 -174.2(4) . . . . ?
C42 C50 N49 Zn2 7.1(5) . . . . ?
C42 N37 N38 C39 4.4(5) . . . . ?
C42 N37 N38 Zn1 -161.4(3) . . . . ?
C44 C39 C40 C41 179.2(4) . . . . ?
C44 C39 N38 N37 177.7(3) . . . . ?
C44 C39 N38 Zn1 -15.8(4) . . . . ?
C44 C45 C46 C47 -1.1(7) . . . . ?
C45 C44 N43 C48 -3.2(6) . . . . ?
C45 C44 N43 Zn1 174.4(3) . . . . ?
C45 C46 C47 C48 -1.0(7) . . . . ?
C46 C47 C48 N43 1.1(7) . . . . ?
C47 C48 N43 C44 1.0(6) . . . . ?
C47 C48 N43 Zn1 -176.4(3) . . . . ?
C50 C42 N37 N38 174.6(3) . . . . ?
C50 C42 N37 Zn2 -29.0(4) . . . . ?
C50 C51 C52 C53 0.1(8) . . . . ?
C51 C50 N49 C54 1.2(6) . . . . ?
C51 C50 N49 Zn2 -177.5(3) . . . . ?
C51 C52 C53 C54 1.7(8) . . . . ?
C52 C53 C54 N49 -2.2(8) . . . . ?
C53 C54 N49 C50 0.7(7) . . . . ?
C53 C54 N49 Zn2 179.3(4) . . . . ?
N1 C6 C14 C15 -172.7(4) . . . . ?
N1 C6 C14 N13 6.0(5) . . . . ?
N2 C3 C4 C5 -2.2(6) . . . . ?
N2 C3 C8 C9 -166.0(4) . . . . ?
N2 C3 C8 N7 11.2(5) . . . . ?
N7 C8 C9 C10 -2.5(8) . . . . ?
N13 C14 C15 C16 -1.1(7) . . . . ?
N19 C24 C32 C33 -167.3(4) . . . . ?
N19 C24 C32 N31 10.9(5) . . . . ?
N20 C21 C22 C23 -1.4(7) . . . . ?
N20 C21 C26 C27 -166.1(4) . . . . ?
N20 C21 C26 N25 11.2(5) . . . . ?
N25 C26 C27 C28 -1.0(7) . . . . ?
N31 C32 C33 C34 0.2(7) . . . . ?
N37 C42 C50 C51 -160.5(4) . . . . ?
N37 C42 C50 N49 14.9(5) . . . . ?
N38 C39 C40 C41 -0.6(7) . . . . ?
N38 C39 C44 C45 -164.9(4) . . . . ?
N38 C39 C44 N43 12.3(5) . . . . ?
N43 C44 C45 C46 3.3(7) . . . . ?
N49 C50 C51 C52 -1.6(7) . . . . ?
Zn2 N1 N2 C3 -159.6(3) . . . . ?
Zn2 N1 N2 Zn1 39.5(4) . . . . ?
Zn2 N19 N20 C21 -154.2(3) . . . . ?
Zn2 N19 N20 Zn1 45.0(4) . . . . ?
Zn2 N37 N38 C39 -150.1(3) . . . . ?
Zn2 N37 N38 Zn1 44.2(4) . . . . ?
Cl16_a O19B Cl16_b O11_b 102.7(11) . . . . ?
Cl16_a O19B Cl16_b O17B_b -17.6(12) . . . . ?
Cl16_a O19B Cl16_b O18B_b -142.0(12) . . . . ?
Cl16_b O19B Cl16_a O17A_a -26.4(10) . . . . ?
Cl16_b O19B Cl16_a O19A_a -145.4(14) . . . . ?
Cl16_b O19B Cl16_a O20A_a 92.1(13) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_database_code_depnum_ccdc_archive 'CCDC 1001716'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2
_audit_creation_date             2014-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C72 H42 N12 Zn, C2 H3 N, C H2 Cl2, 2(Cl O4)'
_chemical_formula_sum            'C75 H47 Cl4 N13 O8 Zn'
_chemical_formula_weight         1465.42
_chemical_melting_point          ?
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.67812(17)
_cell_length_b                   14.09099(13)
_cell_length_c                   26.4871(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.4058(9)
_cell_angle_gamma                90
_cell_volume                     6443.94(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20033
_cell_measurement_temperature    120.02(10)
_cell_measurement_theta_max      73.4840
_cell_measurement_theta_min      3.4050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            34325
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.997
_diffrn_reflns_theta_min         2.755
_diffrn_ambient_temperature      120.02(10)
_diffrn_detector_area_resol_mean 5.3250
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0008451000
_diffrn_orient_matrix_UB_12      0.0075068000
_diffrn_orient_matrix_UB_13      0.0579084000
_diffrn_orient_matrix_UB_21      0.0840682000
_diffrn_orient_matrix_UB_22      0.0366148000
_diffrn_orient_matrix_UB_23      0.0112590000
_diffrn_orient_matrix_UB_31      -0.0298309000
_diffrn_orient_matrix_UB_32      0.1027606000
_diffrn_orient_matrix_UB_33      -0.0081925000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10438
_reflns_number_total             12172
_reflns_odcompleteness_completeness 99.97
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.703
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         12172
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0886P)²+14.7646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1673
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N90) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C93B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3. Same fragment restrains
{C93A, Cl2A, Cl3A}
as
{C93B, Cl2B, Cl3B}
4. Others
 Sof(C93B)=Sof(H93C)=Sof(H93D)=Sof(Cl2B)=Sof(Cl3B)=1-FVAR(1)
 Sof(C93A)=Sof(H93A)=Sof(H93B)=Sof(Cl2A)=Sof(Cl3A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C93A(H93A,H93B), C93B(H93C,H93D)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C19(H19), C20(H20),
 C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C36(H36), C37(H37),
  C38(H38), C40(H40), C41(H41), C42(H42), C47(H47), C48(H48), C49(H49),
 C50(H50), C53(H53), C54(H54), C55(H55), C56(H56), C64(H64), C65(H65), C66(H66),
  C68(H68), C69(H69), C70(H70), C75(H75), C76(H76), C77(H77), C78(H78),
 C81(H81), C82(H82), C83(H83), C84(H84)
5.c Idealised Me refined as rotating group:
 C92(H92A,H92B,H92C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C3 C 0.78265(17) 0.7643(2) 0.18219(11) 0.0223(6) Uani 1 1 d . . . . .
C4 C 0.81205(17) 0.7093(2) 0.14643(11) 0.0208(6) Uani 1 1 d . . . . .
C5 C 0.89318(17) 0.7110(2) 0.14877(11) 0.0205(6) Uani 1 1 d . . . . .
C6 C 0.93800(17) 0.7675(2) 0.18732(11) 0.0208(6) Uani 1 1 d . . . . .
C7 C 0.77497(17) 0.6506(2) 0.10257(11) 0.0215(6) Uani 1 1 d . . . . .
C8 C 0.70007(18) 0.6226(2) 0.08119(12) 0.0244(6) Uani 1 1 d . . . . .
H8 H 0.6591 0.6401 0.0961 0.029 Uiso 1 1 calc R . . . .
C9 C 0.68760(19) 0.5665(2) 0.03597(12) 0.0284(7) Uani 1 1 d . . . . .
H9 H 0.6376 0.5456 0.0220 0.034 Uiso 1 1 calc R . . . .
C10 C 0.7461(2) 0.5415(2) 0.01164(12) 0.0292(7) Uani 1 1 d . . . . .
H10 H 0.7349 0.5055 -0.0185 0.035 Uiso 1 1 calc R . . . .
C11 C 0.82318(19) 0.5706(2) 0.03239(12) 0.0261(6) Uani 1 1 d . . . . .
C12 C 0.8890(2) 0.5553(2) 0.01085(13) 0.0307(7) Uani 1 1 d . . . . .
H12 H 0.8840 0.5222 -0.0201 0.037 Uiso 1 1 calc R . . . .
C13 C 0.9596(2) 0.5892(2) 0.03539(13) 0.0313(7) Uani 1 1 d . . . . .
H13 H 1.0019 0.5788 0.0204 0.038 Uiso 1 1 calc R . . . .
C14 C 0.97143(18) 0.6396(2) 0.08284(12) 0.0265(6) Uani 1 1 d . . . . .
H14 H 1.0205 0.6609 0.0989 0.032 Uiso 1 1 calc R . . . .
C15 C 0.90838(17) 0.6563(2) 0.10444(11) 0.0222(6) Uani 1 1 d . . . . .
C16 C 0.83536(18) 0.6219(2) 0.07845(11) 0.0227(6) Uani 1 1 d . . . . .
C18 C 1.02380(17) 0.7772(2) 0.19926(11) 0.0216(6) Uani 1 1 d . . . . .
C19 C 1.07289(18) 0.7030(2) 0.19386(12) 0.0268(6) Uani 1 1 d . . . . .
H19 H 1.0530 0.6442 0.1817 0.032 Uiso 1 1 calc R . . . .
C20 C 1.15274(19) 0.7181(3) 0.20705(13) 0.0332(7) Uani 1 1 d . . . . .
H20 H 1.1870 0.6697 0.2036 0.040 Uiso 1 1 calc R . . . .
C21 C 1.18012(18) 0.8060(3) 0.22527(13) 0.0334(8) Uani 1 1 d . . . . .
H21 H 1.2330 0.8182 0.2335 0.040 Uiso 1 1 calc R . . . .
C22 C 1.12753(17) 0.8755(3) 0.23107(12) 0.0269(7) Uani 1 1 d . . . . .
H22 H 1.1462 0.9342 0.2442 0.032 Uiso 1 1 calc R . . . .
C24 C 0.69940(17) 0.7741(2) 0.18397(13) 0.0256(6) Uani 1 1 d . . . . .
C25 C 0.6762(2) 0.7661(2) 0.23066(14) 0.0324(7) Uani 1 1 d . . . . .
H25 H 0.7111 0.7496 0.2609 0.039 Uiso 1 1 calc R . . . .
C26 C 0.5983(2) 0.7840(3) 0.23029(17) 0.0412(9) Uani 1 1 d . . . . .
H26 H 0.5795 0.7776 0.2604 0.049 Uiso 1 1 calc R . . . .
C27 C 0.5496(2) 0.8113(3) 0.18472(18) 0.0442(10) Uani 1 1 d . . . . .
H27 H 0.4979 0.8251 0.1838 0.053 Uiso 1 1 calc R . . . .
C28 C 0.5786(2) 0.8178(3) 0.14034(16) 0.0392(8) Uani 1 1 d . . . . .
H28 H 0.5453 0.8363 0.1098 0.047 Uiso 1 1 calc R . . . .
C31 C 0.73608(17) 1.0338(2) 0.24879(12) 0.0225(6) Uani 1 1 d . . . . .
C32 C 0.72222(17) 0.9889(2) 0.29294(12) 0.0229(6) Uani 1 1 d . . . . .
C33 C 0.78569(18) 0.9447(2) 0.32679(11) 0.0222(6) Uani 1 1 d . . . . .
C34 C 0.85915(17) 0.9577(2) 0.31612(11) 0.0216(6) Uani 1 1 d . . . . .
C35 C 0.65147(18) 0.9678(2) 0.31187(13) 0.0261(6) Uani 1 1 d . . . . .
C36 C 0.57382(19) 0.9905(2) 0.29640(14) 0.0311(7) Uani 1 1 d . . . . .
H36 H 0.5563 1.0293 0.2679 0.037 Uiso 1 1 calc R . . . .
C37 C 0.5215(2) 0.9530(3) 0.32508(16) 0.0370(8) Uani 1 1 d . . . . .
H37 H 0.4692 0.9681 0.3149 0.044 Uiso 1 1 calc R . . . .
C38 C 0.5452(2) 0.8955(3) 0.36734(15) 0.0369(8) Uani 1 1 d . . . . .
H38 H 0.5093 0.8740 0.3857 0.044 Uiso 1 1 calc R . . . .
C39 C 0.6237(2) 0.8686(2) 0.38312(14) 0.0321(7) Uani 1 1 d . . . . .
C40 C 0.6562(2) 0.8042(3) 0.42254(14) 0.0368(8) Uani 1 1 d . . . . .
H40 H 0.6252 0.7771 0.4429 0.044 Uiso 1 1 calc R . . . .
C41 C 0.7337(2) 0.7810(3) 0.43122(14) 0.0377(8) Uani 1 1 d . . . . .
H41 H 0.7533 0.7363 0.4565 0.045 Uiso 1 1 calc R . . . .
C42 C 0.7846(2) 0.8232(2) 0.40287(13) 0.0320(7) Uani 1 1 d . . . . .
H42 H 0.8367 0.8067 0.4096 0.038 Uiso 1 1 calc R . . . .
C43 C 0.75548(19) 0.8889(2) 0.36531(12) 0.0256(6) Uani 1 1 d . . . . .
C44 C 0.67515(19) 0.9086(2) 0.35492(12) 0.0266(7) Uani 1 1 d . . . . .
C46 C 0.93452(17) 0.9280(2) 0.34918(11) 0.0231(6) Uani 1 1 d . . . . .
C47 C 0.94684(19) 0.9219(3) 0.40246(12) 0.0295(7) Uani 1 1 d . . . . .
H47 H 0.9069 0.9347 0.4193 0.035 Uiso 1 1 calc R . . . .
C48 C 1.0196(2) 0.8964(3) 0.43035(12) 0.0358(8) Uani 1 1 d . . . . .
H48 H 1.0287 0.8912 0.4662 0.043 Uiso 1 1 calc R . . . .
C49 C 1.0780(2) 0.8788(3) 0.40483(13) 0.0340(8) Uani 1 1 d . . . . .
H49 H 1.1270 0.8607 0.4229 0.041 Uiso 1 1 calc R . . . .
C50 C 1.06249(18) 0.8886(2) 0.35156(12) 0.0288(7) Uani 1 1 d . . . . .
H50 H 1.1022 0.8776 0.3343 0.035 Uiso 1 1 calc R . . . .
C52 C 0.67589(17) 1.0760(2) 0.20622(12) 0.0244(6) Uani 1 1 d . . . . .
C53 C 0.68021(19) 1.0590(3) 0.15542(13) 0.0317(7) Uani 1 1 d . . . . .
H53 H 0.7196 1.0216 0.1478 0.038 Uiso 1 1 calc R . . . .
C54 C 0.6246(2) 1.0987(3) 0.11624(14) 0.0392(8) Uani 1 1 d . . . . .
H54 H 0.6256 1.0879 0.0818 0.047 Uiso 1 1 calc R . . . .
C55 C 0.5676(2) 1.1546(3) 0.12930(14) 0.0373(8) Uani 1 1 d . . . . .
H55 H 0.5297 1.1826 0.1039 0.045 Uiso 1 1 calc R . . . .
C56 C 0.5684(2) 1.1682(3) 0.18135(14) 0.0357(8) Uani 1 1 d . . . . .
H56 H 0.5300 1.2060 0.1899 0.043 Uiso 1 1 calc R . . . .
C59 C 0.85352(17) 1.0177(2) 0.08357(11) 0.0232(6) Uani 1 1 d . . . . .
C60 C 0.91153(18) 1.0696(2) 0.06718(12) 0.0234(6) Uani 1 1 d . . . . .
C61 C 0.97554(17) 1.1015(2) 0.10490(12) 0.0225(6) Uani 1 1 d . . . . .
C62 C 0.97593(16) 1.0802(2) 0.15666(11) 0.0216(6) Uani 1 1 d . . . . .
C63 C 0.92672(18) 1.0901(2) 0.01565(12) 0.0251(6) Uani 1 1 d . . . . .
C64 C 0.8899(2) 1.0707(2) -0.03479(12) 0.0303(7) Uani 1 1 d . . . . .
H64 H 0.8410 1.0428 -0.0422 0.036 Uiso 1 1 calc R . . . .
C65 C 0.9283(2) 1.0943(3) -0.07483(13) 0.0333(8) Uani 1 1 d . . . . .
H65 H 0.9035 1.0824 -0.1089 0.040 Uiso 1 1 calc R . . . .
C66 C 1.0008(2) 1.1340(3) -0.06515(13) 0.0334(8) Uani 1 1 d . . . . .
H66 H 1.0243 1.1480 -0.0925 0.040 Uiso 1 1 calc R . . . .
C67 C 1.0402(2) 1.1540(2) -0.01401(13) 0.0314(7) Uani 1 1 d . . . . .
C68 C 1.1162(2) 1.1904(3) 0.00225(14) 0.0369(8) Uani 1 1 d . . . . .
H68 H 1.1444 1.2075 -0.0222 0.044 Uiso 1 1 calc R . . . .
C69 C 1.1487(2) 1.2006(3) 0.05392(15) 0.0383(8) Uani 1 1 d . . . . .
H69 H 1.1988 1.2243 0.0637 0.046 Uiso 1 1 calc R . . . .
C70 C 1.1083(2) 1.1762(3) 0.09305(14) 0.0326(7) Uani 1 1 d . . . . .
H70 H 1.1319 1.1824 0.1278 0.039 Uiso 1 1 calc R . . . .
C71 C 1.03335(19) 1.1430(2) 0.07851(12) 0.0259(6) Uani 1 1 d . . . . .
C72 C 1.00089(19) 1.1327(2) 0.02513(12) 0.0264(6) Uani 1 1 d . . . . .
C74 C 1.02818(16) 1.1221(2) 0.20293(12) 0.0222(6) Uani 1 1 d . . . . .
C75 C 1.06112(17) 1.2107(2) 0.20195(13) 0.0269(6) Uani 1 1 d . . . . .
H75 H 1.0541 1.2446 0.1712 0.032 Uiso 1 1 calc R . . . .
C76 C 1.10481(19) 1.2489(3) 0.24730(14) 0.0331(7) Uani 1 1 d . . . . .
H76 H 1.1275 1.3083 0.2472 0.040 Uiso 1 1 calc R . . . .
C77 C 1.1141(2) 1.1978(3) 0.29228(14) 0.0362(8) Uani 1 1 d . . . . .
H77 H 1.1441 1.2212 0.3229 0.043 Uiso 1 1 calc R . . . .
C78 C 1.07753(18) 1.1104(3) 0.29101(13) 0.0306(7) Uani 1 1 d . . . . .
H78 H 1.0825 1.0765 0.3217 0.037 Uiso 1 1 calc R . . . .
C80 C 0.77774(18) 0.9911(2) 0.04962(12) 0.0262(6) Uani 1 1 d . . . . .
C81 C 0.73964(19) 0.9080(3) 0.05839(13) 0.0313(7) Uani 1 1 d . . . . .
H81 H 0.7616 0.8669 0.0850 0.038 Uiso 1 1 calc R . . . .
C82 C 0.6685(2) 0.8881(3) 0.02676(15) 0.0405(9) Uani 1 1 d . . . . .
H82 H 0.6422 0.8327 0.0313 0.049 Uiso 1 1 calc R . . . .
C83 C 0.6372(2) 0.9517(3) -0.01172(15) 0.0452(10) Uani 1 1 d . . . . .
H83 H 0.5894 0.9400 -0.0334 0.054 Uiso 1 1 calc R . . . .
C84 C 0.6785(2) 1.0333(3) -0.01737(14) 0.0400(9) Uani 1 1 d . . . . .
H84 H 0.6570 1.0760 -0.0432 0.048 Uiso 1 1 calc R . . . .
N1 N 0.90441(14) 0.82302(18) 0.21750(9) 0.0207(5) Uani 1 1 d . . . . .
N2 N 0.82865(14) 0.82126(18) 0.21591(10) 0.0228(5) Uani 1 1 d . . . . .
N17 N 1.05063(14) 0.86205(19) 0.21850(9) 0.0216(5) Uani 1 1 d . . . . .
N23 N 0.65245(15) 0.7987(2) 0.13929(12) 0.0319(6) Uani 1 1 d . . . . .
N29 N 0.86675(14) 1.00025(18) 0.27226(9) 0.0207(5) Uani 1 1 d . . . . .
N30 N 0.80706(14) 1.03616(17) 0.23855(9) 0.0214(5) Uani 1 1 d . . . . .
N45 N 0.99254(14) 0.91322(19) 0.32395(9) 0.0230(5) Uani 1 1 d . . . . .
N51 N 0.62122(16) 1.1301(2) 0.21993(11) 0.0308(6) Uani 1 1 d . . . . .
N57 N 0.92469(14) 1.01760(18) 0.16793(9) 0.0211(5) Uani 1 1 d . . . . .
N58 N 0.86435(14) 0.98653(19) 0.13243(9) 0.0230(5) Uani 1 1 d . . . . .
N73 N 1.03562(14) 1.07275(19) 0.24771(10) 0.0237(5) Uani 1 1 d . . . . .
N79 N 0.74790(16) 1.0537(2) 0.01262(11) 0.0321(6) Uani 1 1 d . . . . .
Zn1 Zn 0.96427(2) 0.95172(3) 0.24411(2) 0.01979(12) Uani 1 1 d . . . . .
C91 C 0.2446(3) 0.7866(5) 0.1006(3) 0.084(2) Uani 1 1 d . . . . .
C92 C 0.2063(4) 0.6885(3) 0.07406(18) 0.081(2) Uani 1 1 d . . . . .
H92A H 0.2360 0.6655 0.0502 0.121 Uiso 1 1 calc GR . . . .
H92B H 0.1540 0.7004 0.0559 0.121 Uiso 1 1 calc GR . . . .
H92C H 0.2062 0.6418 0.1004 0.121 Uiso 1 1 calc GR . . . .
N90 N 0.26388(17) 0.8505(2) 0.12156(11) 0.0277(6) Uani 1 1 d . U . . .
C93A C 0.3196(4) 0.0524(5) 0.1759(4) 0.086(3) Uani 0.795(4) 1 d . . P A 2
H93A H 0.3008 0.0517 0.2077 0.103 Uiso 0.795(4) 1 calc R . P A 2
H93B H 0.2837 0.0166 0.1499 0.103 Uiso 0.795(4) 1 calc R . P A 2
Cl2A Cl 0.32735(14) 0.17162(12) 0.15452(7) 0.0953(9) Uani 0.795(4) 1 d . . P A
2
Cl3A Cl 0.41230(13) 0.00250(19) 0.18593(17) 0.1327(14) Uani 0.795(4) 1 d . . P
A 2
C93B C 0.3439(6) 0.0115(9) 0.2119(5) 0.017(3) Uani 0.205(4) 1 d . U P A 1
H93C H 0.3431 -0.0566 0.2066 0.020 Uiso 0.205(4) 1 calc R . P A 1
H93D H 0.3694 0.0257 0.2473 0.020 Uiso 0.205(4) 1 calc R . P A 1
Cl2B Cl 0.3897(8) 0.0737(19) 0.1653(6) 0.222(12) Uani 0.205(4) 1 d . . P A 1
Cl3B Cl 0.2477(6) 0.0618(8) 0.1956(5) 0.127(5) Uani 0.205(4) 1 d . . P A 1
Cl1 Cl 0.93908(6) 0.81098(9) 0.54288(4) 0.0528(3) Uani 1 1 d . . . . .
O2 O 1.0153(2) 0.8437(3) 0.55602(15) 0.0863(14) Uani 1 1 d . . . . .
O3 O 0.9398(4) 0.7333(4) 0.5066(3) 0.131(2) Uani 1 1 d . . . . .
O4 O 0.8897(2) 0.8795(3) 0.51492(13) 0.0678(10) Uani 1 1 d . . . . .
O5 O 0.9122(2) 0.7697(5) 0.58325(18) 0.122(2) Uani 1 1 d . . . . .
Cl6 Cl 0.19801(5) 0.45509(6) 0.15460(4) 0.0380(2) Uani 1 1 d . . . . .
O7 O 0.2562(3) 0.4437(6) 0.1305(3) 0.209(5) Uani 1 1 d . . . . .
O8 O 0.1673(3) 0.3704(3) 0.1649(3) 0.1142(19) Uani 1 1 d . . . . .
O9 O 0.13845(16) 0.5149(3) 0.12543(12) 0.0551(8) Uani 1 1 d . . . . .
O10 O 0.2258(5) 0.4948(5) 0.2009(3) 0.260(7) 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
C3 C4 1.406(4) . ?
C3 C24 1.489(4) . ?
C3 N2 1.338(4) . ?
C4 C5 1.422(4) . ?
C4 C7 1.462(4) . ?
C5 C6 1.399(4) . ?
C5 C15 1.477(4) . ?
C6 C18 1.488(4) . ?
C6 N1 1.344(4) . ?
C7 C8 1.381(4) . ?
C7 C16 1.416(4) . ?
C8 C9 1.412(4) . ?
C9 C10 1.376(5) . ?
C10 C11 1.417(5) . ?
C11 C12 1.418(5) . ?
C11 C16 1.394(4) . ?
C12 C13 1.364(5) . ?
C13 C14 1.420(5) . ?
C14 C15 1.378(4) . ?
C15 C16 1.412(4) . ?
C18 C19 1.386(4) . ?
C18 N17 1.346(4) . ?
C19 C20 1.396(5) . ?
C20 C21 1.378(5) . ?
C21 C22 1.382(5) . ?
C22 N17 1.342(4) . ?
C24 C25 1.388(5) . ?
C24 N23 1.337(4) . ?
C25 C26 1.399(5) . ?
C26 C27 1.378(6) . ?
C27 C28 1.383(6) . ?
C28 N23 1.338(4) . ?
C31 C32 1.397(4) . ?
C31 C52 1.497(4) . ?
C31 N30 1.340(4) . ?
C32 C33 1.420(4) . ?
C32 C35 1.474(4) . ?
C33 C34 1.399(4) . ?
C33 C43 1.476(4) . ?
C34 C46 1.489(4) . ?
C34 N29 1.340(4) . ?
C35 C36 1.383(5) . ?
C35 C44 1.402(5) . ?
C36 C37 1.419(5) . ?
C37 C38 1.373(6) . ?
C38 C39 1.413(5) . ?
C39 C40 1.409(5) . ?
C39 C44 1.412(4) . ?
C40 C41 1.378(6) . ?
C41 C42 1.420(5) . ?
C42 C43 1.375(5) . ?
C43 C44 1.415(5) . ?
C46 C47 1.383(4) . ?
C46 N45 1.355(4) . ?
C47 C48 1.385(5) . ?
C48 C49 1.374(5) . ?
C49 C50 1.385(5) . ?
C50 N45 1.340(4) . ?
C52 C53 1.385(5) . ?
C52 N51 1.341(4) . ?
C53 C54 1.385(5) . ?
C54 C55 1.380(5) . ?
C55 C56 1.389(5) . ?
C56 N51 1.339(5) . ?
C59 C60 1.402(4) . ?
C59 C80 1.492(4) . ?
C59 N58 1.341(4) . ?
C60 C61 1.412(4) . ?
C60 C63 1.475(4) . ?
C61 C62 1.402(4) . ?
C61 C71 1.477(4) . ?
C62 C74 1.489(4) . ?
C62 N57 1.343(4) . ?
C63 C64 1.382(5) . ?
C63 C72 1.414(5) . ?
C64 C65 1.417(5) . ?
C65 C66 1.372(5) . ?
C66 C67 1.412(5) . ?
C67 C68 1.416(5) . ?
C67 C72 1.399(4) . ?
C68 C69 1.373(5) . ?
C69 C70 1.422(5) . ?
C70 C71 1.379(5) . ?
C71 C72 1.414(4) . ?
C74 C75 1.381(4) . ?
C74 N73 1.357(4) . ?
C75 C76 1.389(5) . ?
C76 C77 1.371(5) . ?
C77 C78 1.388(5) . ?
C78 N73 1.334(4) . ?
C80 C81 1.394(5) . ?
C80 N79 1.339(4) . ?
C81 C82 1.381(5) . ?
C82 C83 1.380(6) . ?
C83 C84 1.387(6) . ?
C84 N79 1.342(5) . ?
N1 N2 1.331(3) . ?
N1 Zn1 2.141(3) . ?
N17 Zn1 2.198(2) . ?
N29 N30 1.327(3) . ?
N29 Zn1 2.133(2) . ?
N45 Zn1 2.136(2) . ?
N57 N58 1.335(3) . ?
N57 Zn1 2.194(2) . ?
N73 Zn1 2.111(3) . ?
C91 C92 1.630(10) . ?
C91 N90 1.076(8) . ?
C93A Cl2A 1.788(8) . ?
C93A Cl3A 1.750(7) . ?
C93B Cl2B 1.839(12) . ?
C93B Cl3B 1.807(11) . ?
Cl1 O2 1.396(3) . ?
Cl1 O3 1.459(6) . ?
Cl1 O4 1.402(3) . ?
Cl1 O5 1.387(4) . ?
Cl6 O7 1.333(5) . ?
Cl6 O8 1.363(4) . ?
Cl6 O9 1.438(3) . ?
Cl6 O10 1.341(5) . ?

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
C4 C3 C24 125.7(3) . . ?
N2 C3 C4 121.3(3) . . ?
N2 C3 C24 112.7(3) . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 C7 132.8(3) . . ?
C5 C4 C7 108.6(3) . . ?
C4 C5 C15 108.1(3) . . ?
C6 C5 C4 116.7(3) . . ?
C6 C5 C15 134.9(3) . . ?
C5 C6 C18 126.8(3) . . ?
N1 C6 C5 120.8(3) . . ?
N1 C6 C18 112.4(3) . . ?
C8 C7 C4 135.6(3) . . ?
C8 C7 C16 118.9(3) . . ?
C16 C7 C4 105.5(3) . . ?
C7 C8 C9 118.0(3) . . ?
C10 C9 C8 123.0(3) . . ?
C9 C10 C11 120.1(3) . . ?
C10 C11 C12 127.2(3) . . ?
C16 C11 C10 116.4(3) . . ?
C16 C11 C12 116.4(3) . . ?
C13 C12 C11 120.1(3) . . ?
C12 C13 C14 122.9(3) . . ?
C15 C14 C13 118.3(3) . . ?
C14 C15 C5 136.1(3) . . ?
C14 C15 C16 118.4(3) . . ?
C16 C15 C5 105.3(3) . . ?
C11 C16 C7 123.6(3) . . ?
C11 C16 C15 123.9(3) . . ?
C15 C16 C7 112.4(3) . . ?
C19 C18 C6 122.8(3) . . ?
N17 C18 C6 115.0(3) . . ?
N17 C18 C19 122.1(3) . . ?
C18 C19 C20 118.7(3) . . ?
C21 C20 C19 119.0(3) . . ?
C20 C21 C22 118.8(3) . . ?
N17 C22 C21 122.8(3) . . ?
C25 C24 C3 120.2(3) . . ?
N23 C24 C3 115.2(3) . . ?
N23 C24 C25 124.3(3) . . ?
C24 C25 C26 117.3(4) . . ?
C27 C26 C25 119.0(4) . . ?
C26 C27 C28 119.2(3) . . ?
N23 C28 C27 123.1(4) . . ?
C32 C31 C52 125.9(3) . . ?
N30 C31 C32 121.4(3) . . ?
N30 C31 C52 112.5(3) . . ?
C31 C32 C33 118.0(3) . . ?
C31 C32 C35 133.6(3) . . ?
C33 C32 C35 108.1(3) . . ?
C32 C33 C43 108.4(3) . . ?
C34 C33 C32 117.2(3) . . ?
C34 C33 C43 134.3(3) . . ?
C33 C34 C46 126.7(3) . . ?
N29 C34 C33 120.3(3) . . ?
N29 C34 C46 113.1(3) . . ?
C36 C35 C32 135.5(3) . . ?
C36 C35 C44 118.8(3) . . ?
C44 C35 C32 105.6(3) . . ?
C35 C36 C37 118.4(3) . . ?
C38 C37 C36 122.4(3) . . ?
C37 C38 C39 120.6(3) . . ?
C40 C39 C38 127.6(3) . . ?
C40 C39 C44 116.3(3) . . ?
C44 C39 C38 116.1(3) . . ?
C41 C40 C39 120.6(3) . . ?
C40 C41 C42 122.1(3) . . ?
C43 C42 C41 118.9(3) . . ?
C42 C43 C33 136.4(3) . . ?
C42 C43 C44 118.5(3) . . ?
C44 C43 C33 104.9(3) . . ?
C35 C44 C39 123.7(3) . . ?
C35 C44 C43 112.8(3) . . ?
C39 C44 C43 123.5(3) . . ?
C47 C46 C34 122.9(3) . . ?
N45 C46 C34 115.4(3) . . ?
N45 C46 C47 121.6(3) . . ?
C46 C47 C48 119.0(3) . . ?
C49 C48 C47 119.6(3) . . ?
C48 C49 C50 118.5(3) . . ?
N45 C50 C49 122.6(3) . . ?
C53 C52 C31 119.0(3) . . ?
N51 C52 C31 117.3(3) . . ?
N51 C52 C53 123.7(3) . . ?
C52 C53 C54 118.6(3) . . ?
C55 C54 C53 118.8(3) . . ?
C54 C55 C56 118.4(3) . . ?
N51 C56 C55 124.0(3) . . ?
C60 C59 C80 124.5(3) . . ?
N58 C59 C60 120.5(3) . . ?
N58 C59 C80 115.0(3) . . ?
C59 C60 C61 118.3(3) . . ?
C59 C60 C63 132.8(3) . . ?
C61 C60 C63 108.3(3) . . ?
C60 C61 C71 108.8(3) . . ?
C62 C61 C60 117.3(3) . . ?
C62 C61 C71 133.5(3) . . ?
C61 C62 C74 126.3(3) . . ?
N57 C62 C61 119.7(3) . . ?
N57 C62 C74 113.9(3) . . ?
C64 C63 C60 135.5(3) . . ?
C64 C63 C72 118.8(3) . . ?
C72 C63 C60 105.4(3) . . ?
C63 C64 C65 118.4(3) . . ?
C66 C65 C64 122.3(3) . . ?
C65 C66 C67 120.6(3) . . ?
C66 C67 C68 127.1(3) . . ?
C72 C67 C66 116.6(3) . . ?
C72 C67 C68 116.3(3) . . ?
C69 C68 C67 120.5(3) . . ?
C68 C69 C70 122.2(3) . . ?
C71 C70 C69 118.8(3) . . ?
C70 C71 C61 136.3(3) . . ?
C70 C71 C72 118.2(3) . . ?
C72 C71 C61 105.0(3) . . ?
C63 C72 C71 112.5(3) . . ?
C67 C72 C63 123.3(3) . . ?
C67 C72 C71 124.0(3) . . ?
C75 C74 C62 122.2(3) . . ?
N73 C74 C62 116.3(3) . . ?
N73 C74 C75 121.2(3) . . ?
C74 C75 C76 119.5(3) . . ?
C77 C76 C75 119.3(3) . . ?
C76 C77 C78 118.5(3) . . ?
N73 C78 C77 122.9(3) . . ?
C81 C80 C59 120.9(3) . . ?
N79 C80 C59 115.9(3) . . ?
N79 C80 C81 123.1(3) . . ?
C82 C81 C80 118.6(3) . . ?
C83 C82 C81 119.0(4) . . ?
C82 C83 C84 118.7(3) . . ?
N79 C84 C83 123.3(4) . . ?
C6 N1 Zn1 115.99(19) . . ?
N2 N1 C6 122.7(2) . . ?
N2 N1 Zn1 116.68(19) . . ?
N1 N2 C3 119.7(2) . . ?
C18 N17 Zn1 114.58(19) . . ?
C22 N17 C18 118.4(3) . . ?
C22 N17 Zn1 125.2(2) . . ?
C24 N23 C28 117.2(3) . . ?
C34 N29 Zn1 113.5(2) . . ?
N30 N29 C34 122.7(2) . . ?
N30 N29 Zn1 118.19(18) . . ?
N29 N30 C31 119.9(3) . . ?
C46 N45 Zn1 114.1(2) . . ?
C50 N45 C46 118.6(3) . . ?
C50 N45 Zn1 126.7(2) . . ?
C56 N51 C52 116.5(3) . . ?
C62 N57 Zn1 112.66(19) . . ?
N58 N57 C62 122.2(2) . . ?
N58 N57 Zn1 123.88(19) . . ?
N57 N58 C59 119.9(3) . . ?
C74 N73 Zn1 115.44(19) . . ?
C78 N73 C74 118.7(3) . . ?
C78 N73 Zn1 125.2(2) . . ?
C80 N79 C84 117.3(3) . . ?
N1 Zn1 N17 74.84(9) . . ?
N1 Zn1 N57 91.05(9) . . ?
N29 Zn1 N1 90.41(9) . . ?
N29 Zn1 N17 163.61(10) . . ?
N29 Zn1 N45 76.70(10) . . ?
N29 Zn1 N57 93.66(9) . . ?
N45 Zn1 N1 96.01(10) . . ?
N45 Zn1 N17 97.42(9) . . ?
N45 Zn1 N57 168.05(10) . . ?
N57 Zn1 N17 93.72(9) . . ?
N73 Zn1 N1 161.31(10) . . ?
N73 Zn1 N17 91.74(10) . . ?
N73 Zn1 N29 104.20(10) . . ?
N73 Zn1 N45 98.63(10) . . ?
N73 Zn1 N57 76.66(10) . . ?
N90 C91 C92 171.8(6) . . ?
Cl3A C93A Cl2A 107.0(5) . . ?
Cl3B C93B Cl2B 100.4(7) . . ?
O2 Cl1 O3 105.5(3) . . ?
O2 Cl1 O4 111.3(2) . . ?
O4 Cl1 O3 105.2(3) . . ?
O5 Cl1 O2 114.7(3) . . ?
O5 Cl1 O3 104.3(4) . . ?
O5 Cl1 O4 114.7(3) . . ?
O7 Cl6 O8 111.9(5) . . ?
O7 Cl6 O9 111.4(3) . . ?
O7 Cl6 O10 108.6(7) . . ?
O8 Cl6 O9 110.1(3) . . ?
O10 Cl6 O8 105.4(6) . . ?
O10 Cl6 O9 109.2(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
C3 C4 C5 C6 0.5(4) . . . . ?
C3 C4 C5 C15 -174.3(3) . . . . ?
C3 C4 C7 C8 -4.0(6) . . . . ?
C3 C4 C7 C16 173.8(3) . . . . ?
C3 C24 C25 C26 174.7(3) . . . . ?
C3 C24 N23 C28 -173.3(3) . . . . ?
C4 C3 C24 C25 133.6(3) . . . . ?
C4 C3 C24 N23 -52.0(4) . . . . ?
C4 C3 N2 N1 -3.2(4) . . . . ?
C4 C5 C6 C18 176.7(3) . . . . ?
C4 C5 C6 N1 -5.3(4) . . . . ?
C4 C5 C15 C14 172.3(3) . . . . ?
C4 C5 C15 C16 -1.7(3) . . . . ?
C4 C7 C8 C9 177.5(3) . . . . ?
C4 C7 C16 C11 -174.8(3) . . . . ?
C4 C7 C16 C15 1.4(3) . . . . ?
C5 C4 C7 C8 179.7(3) . . . . ?
C5 C4 C7 C16 -2.4(3) . . . . ?
C5 C6 C18 C19 -33.7(5) . . . . ?
C5 C6 C18 N17 149.8(3) . . . . ?
C5 C6 N1 N2 6.3(4) . . . . ?
C5 C6 N1 Zn1 -148.8(2) . . . . ?
C5 C15 C16 C7 0.2(3) . . . . ?
C5 C15 C16 C11 176.3(3) . . . . ?
C6 C5 C15 C14 -1.0(6) . . . . ?
C6 C5 C15 C16 -175.1(3) . . . . ?
C6 C18 C19 C20 -178.7(3) . . . . ?
C6 C18 N17 C22 178.9(3) . . . . ?
C6 C18 N17 Zn1 13.6(3) . . . . ?
C6 N1 N2 C3 -1.9(4) . . . . ?
C7 C4 C5 C6 177.4(3) . . . . ?
C7 C4 C5 C15 2.6(3) . . . . ?
C7 C8 C9 C10 -2.1(5) . . . . ?
C8 C7 C16 C11 3.5(5) . . . . ?
C8 C7 C16 C15 179.6(3) . . . . ?
C8 C9 C10 C11 1.2(5) . . . . ?
C9 C10 C11 C12 -176.4(3) . . . . ?
C9 C10 C11 C16 1.9(5) . . . . ?
C10 C11 C12 C13 179.0(3) . . . . ?
C10 C11 C16 C7 -4.3(5) . . . . ?
C10 C11 C16 C15 180.0(3) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C12 C11 C16 C7 174.2(3) . . . . ?
C12 C11 C16 C15 -1.6(5) . . . . ?
C12 C13 C14 C15 -1.1(5) . . . . ?
C13 C14 C15 C5 -173.2(3) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C7 -175.1(3) . . . . ?
C14 C15 C16 C11 1.0(5) . . . . ?
C15 C5 C6 C18 -10.3(5) . . . . ?
C15 C5 C6 N1 167.7(3) . . . . ?
C16 C7 C8 C9 -0.2(4) . . . . ?
C16 C11 C12 C13 0.8(5) . . . . ?
C18 C6 N1 N2 -175.5(2) . . . . ?
C18 C6 N1 Zn1 29.5(3) . . . . ?
C18 C19 C20 C21 0.4(5) . . . . ?
C19 C18 N17 C22 2.3(4) . . . . ?
C19 C18 N17 Zn1 -163.0(2) . . . . ?
C19 C20 C21 C22 1.6(5) . . . . ?
C20 C21 C22 N17 -1.7(5) . . . . ?
C21 C22 N17 C18 -0.2(5) . . . . ?
C21 C22 N17 Zn1 163.3(3) . . . . ?
C24 C3 C4 C5 177.3(3) . . . . ?
C24 C3 C4 C7 1.4(5) . . . . ?
C24 C3 N2 N1 -177.5(3) . . . . ?
C24 C25 C26 C27 -2.1(5) . . . . ?
C25 C24 N23 C28 0.9(5) . . . . ?
C25 C26 C27 C28 1.7(6) . . . . ?
C26 C27 C28 N23 0.1(6) . . . . ?
C27 C28 N23 C24 -1.4(5) . . . . ?
C31 C32 C33 C34 6.2(4) . . . . ?
C31 C32 C33 C43 -170.6(3) . . . . ?
C31 C32 C35 C36 -6.7(6) . . . . ?
C31 C32 C35 C44 171.4(3) . . . . ?
C31 C52 C53 C54 -179.6(3) . . . . ?
C31 C52 N51 C56 179.2(3) . . . . ?
C32 C31 C52 C53 -135.7(3) . . . . ?
C32 C31 C52 N51 45.6(4) . . . . ?
C32 C31 N30 N29 -4.1(4) . . . . ?
C32 C33 C34 C46 172.5(3) . . . . ?
C32 C33 C34 N29 -7.8(4) . . . . ?
C32 C33 C43 C42 170.2(4) . . . . ?
C32 C33 C43 C44 -4.5(3) . . . . ?
C32 C35 C36 C37 178.2(3) . . . . ?
C32 C35 C44 C39 -177.0(3) . . . . ?
C32 C35 C44 C43 -0.4(4) . . . . ?
C33 C32 C35 C36 179.4(4) . . . . ?
C33 C32 C35 C44 -2.5(3) . . . . ?
C33 C34 C46 C47 -29.2(5) . . . . ?
C33 C34 C46 N45 155.1(3) . . . . ?
C33 C34 N29 N30 3.5(4) . . . . ?
C33 C34 N29 Zn1 -149.6(2) . . . . ?
C33 C43 C44 C35 3.0(3) . . . . ?
C33 C43 C44 C39 179.6(3) . . . . ?
C34 C33 C43 C42 -5.9(6) . . . . ?
C34 C33 C43 C44 179.5(3) . . . . ?
C34 C46 C47 C48 -178.1(3) . . . . ?
C34 C46 N45 C50 178.4(3) . . . . ?
C34 C46 N45 Zn1 6.6(3) . . . . ?
C34 N29 N30 C31 2.6(4) . . . . ?
C35 C32 C33 C34 -178.8(3) . . . . ?
C35 C32 C33 C43 4.4(3) . . . . ?
C35 C36 C37 C38 0.0(5) . . . . ?
C36 C35 C44 C39 1.4(5) . . . . ?
C36 C35 C44 C43 178.0(3) . . . . ?
C36 C37 C38 C39 -2.0(5) . . . . ?
C37 C38 C39 C40 -174.2(3) . . . . ?
C37 C38 C39 C44 3.5(5) . . . . ?
C38 C39 C40 C41 176.0(3) . . . . ?
C38 C39 C44 C35 -3.3(5) . . . . ?
C38 C39 C44 C43 -179.6(3) . . . . ?
C39 C40 C41 C42 2.7(5) . . . . ?
C40 C39 C44 C35 174.7(3) . . . . ?
C40 C39 C44 C43 -1.6(5) . . . . ?
C40 C41 C42 C43 -0.4(5) . . . . ?
C41 C42 C43 C33 -176.9(3) . . . . ?
C41 C42 C43 C44 -2.7(5) . . . . ?
C42 C43 C44 C35 -172.8(3) . . . . ?
C42 C43 C44 C39 3.8(5) . . . . ?
C43 C33 C34 C46 -11.8(5) . . . . ?
C43 C33 C34 N29 168.0(3) . . . . ?
C44 C35 C36 C37 0.3(5) . . . . ?
C44 C39 C40 C41 -1.7(5) . . . . ?
C46 C34 N29 N30 -176.7(2) . . . . ?
C46 C34 N29 Zn1 30.2(3) . . . . ?
C46 C47 C48 C49 0.7(6) . . . . ?
C47 C46 N45 C50 2.6(5) . . . . ?
C47 C46 N45 Zn1 -169.2(3) . . . . ?
C47 C48 C49 C50 0.9(6) . . . . ?
C48 C49 C50 N45 -0.9(6) . . . . ?
C49 C50 N45 C46 -0.8(5) . . . . ?
C49 C50 N45 Zn1 169.8(3) . . . . ?
C52 C31 C32 C33 173.8(3) . . . . ?
C52 C31 C32 C35 0.5(5) . . . . ?
C52 C31 N30 N29 -179.1(2) . . . . ?
C52 C53 C54 C55 0.8(6) . . . . ?
C53 C52 N51 C56 0.5(5) . . . . ?
C53 C54 C55 C56 -0.3(6) . . . . ?
C54 C55 C56 N51 -0.1(6) . . . . ?
C55 C56 N51 C52 0.0(5) . . . . ?
C59 C60 C61 C62 -1.1(4) . . . . ?
C59 C60 C61 C71 172.7(3) . . . . ?
C59 C60 C63 C64 3.2(6) . . . . ?
C59 C60 C63 C72 -170.5(3) . . . . ?
C59 C80 C81 C82 178.1(3) . . . . ?
C59 C80 N79 C84 -177.7(3) . . . . ?
C60 C59 C80 C81 149.6(3) . . . . ?
C60 C59 C80 N79 -33.5(4) . . . . ?
C60 C59 N58 N57 11.0(4) . . . . ?
C60 C61 C62 C74 -167.0(3) . . . . ?
C60 C61 C62 N57 11.9(4) . . . . ?
C60 C61 C71 C70 -172.1(4) . . . . ?
C60 C61 C71 C72 -0.7(3) . . . . ?
C60 C63 C64 C65 -173.0(3) . . . . ?
C60 C63 C72 C67 173.2(3) . . . . ?
C60 C63 C72 C71 -1.4(4) . . . . ?
C61 C60 C63 C64 174.6(4) . . . . ?
C61 C60 C63 C72 0.9(3) . . . . ?
C61 C62 C74 C75 25.9(5) . . . . ?
C61 C62 C74 N73 -160.6(3) . . . . ?
C61 C62 N57 N58 -11.9(4) . . . . ?
C61 C62 N57 Zn1 156.0(2) . . . . ?
C61 C71 C72 C63 1.3(4) . . . . ?
C61 C71 C72 C67 -173.2(3) . . . . ?
C62 C61 C71 C70 0.4(6) . . . . ?
C62 C61 C71 C72 171.7(3) . . . . ?
C62 C74 C75 C76 175.3(3) . . . . ?
C62 C74 N73 C78 -175.5(3) . . . . ?
C62 C74 N73 Zn1 -4.8(3) . . . . ?
C62 N57 N58 C59 0.2(4) . . . . ?
C63 C60 C61 C62 -174.0(3) . . . . ?
C63 C60 C61 C71 -0.1(3) . . . . ?
C63 C64 C65 C66 1.1(5) . . . . ?
C64 C63 C72 C67 -1.8(5) . . . . ?
C64 C63 C72 C71 -176.4(3) . . . . ?
C64 C65 C66 C67 -0.6(5) . . . . ?
C65 C66 C67 C68 176.6(3) . . . . ?
C65 C66 C67 C72 -1.0(5) . . . . ?
C66 C67 C68 C69 -175.8(4) . . . . ?
C66 C67 C72 C63 2.2(5) . . . . ?
C66 C67 C72 C71 176.2(3) . . . . ?
C67 C68 C69 C70 -0.4(6) . . . . ?
C68 C67 C72 C63 -175.7(3) . . . . ?
C68 C67 C72 C71 -1.7(5) . . . . ?
C68 C69 C70 C71 -1.4(6) . . . . ?
C69 C70 C71 C61 172.0(4) . . . . ?
C69 C70 C71 C72 1.5(5) . . . . ?
C70 C71 C72 C63 174.6(3) . . . . ?
C70 C71 C72 C67 0.1(5) . . . . ?
C71 C61 C62 C74 21.0(5) . . . . ?
C71 C61 C62 N57 -160.1(3) . . . . ?
C72 C63 C64 C65 0.1(5) . . . . ?
C72 C67 C68 C69 1.8(5) . . . . ?
C74 C62 N57 N58 167.1(3) . . . . ?
C74 C62 N57 Zn1 -25.0(3) . . . . ?
C74 C75 C76 C77 -0.3(5) . . . . ?
C75 C74 N73 C78 -1.9(4) . . . . ?
C75 C74 N73 Zn1 168.8(2) . . . . ?
C75 C76 C77 C78 -1.6(5) . . . . ?
C76 C77 C78 N73 1.9(5) . . . . ?
C77 C78 N73 C74 -0.1(5) . . . . ?
C77 C78 N73 Zn1 -169.8(3) . . . . ?
C80 C59 C60 C61 171.1(3) . . . . ?
C80 C59 C60 C63 -18.2(5) . . . . ?
C80 C59 N58 N57 -170.2(3) . . . . ?
C80 C81 C82 C83 -1.1(5) . . . . ?
C81 C80 N79 C84 -1.0(5) . . . . ?
C81 C82 C83 C84 0.2(6) . . . . ?
C82 C83 C84 N79 0.3(6) . . . . ?
C83 C84 N79 C80 0.0(5) . . . . ?
N1 C6 C18 C19 148.2(3) . . . . ?
N1 C6 C18 N17 -28.3(4) . . . . ?
N2 C3 C4 C5 3.7(4) . . . . ?
N2 C3 C4 C7 -172.2(3) . . . . ?
N2 C3 C24 C25 -52.3(4) . . . . ?
N2 C3 C24 N23 122.1(3) . . . . ?
N17 C18 C19 C20 -2.4(5) . . . . ?
N23 C24 C25 C26 0.8(5) . . . . ?
N29 C34 C46 C47 151.1(3) . . . . ?
N29 C34 C46 N45 -24.7(4) . . . . ?
N30 C31 C32 C33 -0.4(4) . . . . ?
N30 C31 C32 C35 -173.8(3) . . . . ?
N30 C31 C52 C53 39.1(4) . . . . ?
N30 C31 C52 N51 -139.7(3) . . . . ?
N45 C46 C47 C48 -2.6(5) . . . . ?
N51 C52 C53 C54 -0.9(5) . . . . ?
N57 C62 C74 C75 -153.0(3) . . . . ?
N57 C62 C74 N73 20.4(4) . . . . ?
N58 C59 C60 C61 -10.3(4) . . . . ?
N58 C59 C60 C63 160.4(3) . . . . ?
N58 C59 C80 C81 -29.1(4) . . . . ?
N58 C59 C80 N79 147.7(3) . . . . ?
N73 C74 C75 C76 2.1(5) . . . . ?
N79 C80 C81 C82 1.5(5) . . . . ?
Zn1 N1 N2 C3 153.0(2) . . . . ?
Zn1 N29 N30 C31 154.6(2) . . . . ?
Zn1 N57 N58 C59 -166.3(2) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_database_code_depnum_ccdc_archive 'CCDC 1001717'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3
_audit_creation_date             2014-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C51 H42 N12 Zn2, 4(Cl O4), 2.5(C2 H3 N)'
_chemical_formula_sum            'C56 H49.50 Cl4 N14.50 O16 Zn2'
_chemical_formula_weight         1454.14
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'

_cell_length_a                   24.6982(3)
_cell_length_b                   22.0178(2)
_cell_length_c                   21.7705(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11838.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18841
_cell_measurement_temperature    120.02(10)
_cell_measurement_theta_max      73.5670
_cell_measurement_theta_min      3.3490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5944
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31222
_diffrn_reflns_point_group_measured_fraction_full 0.866
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.753
_diffrn_reflns_theta_min         3.369
_diffrn_ambient_temperature      120.02(10)
_diffrn_detector_area_resol_mean 5.3250
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0583751000
_diffrn_orient_matrix_UB_12      -0.0244634500
_diffrn_orient_matrix_UB_13      -0.0036738500
_diffrn_orient_matrix_UB_21      0.0209335000
_diffrn_orient_matrix_UB_22      0.0647362500
_diffrn_orient_matrix_UB_23      -0.0124411500
_diffrn_orient_matrix_UB_31      0.0068451000
_diffrn_orient_matrix_UB_32      0.0102691000
_diffrn_orient_matrix_UB_33      0.0695528000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.693
_reflns_Friedel_fraction_full    0.741
_reflns_Friedel_fraction_max     0.710
_reflns_number_gt                9547
_reflns_number_total             10099
_reflns_odcompleteness_completeness 98.28
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 3727 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.002(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         10099
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0598P)²+12.1345P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0971
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H72A(0.5) H72B(0.5) H72C(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C28(H28A,H28B), C9(H9A,H9B), C29(H29A,H29B), C7(H7A,H7B),
 C30(H30A,H30B), C50(H50A,H50B), C51(H51A,H51B), C49(H49A,H49B)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C19(H19), C63(H63), C54(H54), C41(H41), C40(H40), C33(H33),
 C36(H36), C35(H35), C20(H20), C12(H12), C62(H62), C56(H56), C21(H21), C39(H39),
  C61(H61), C55(H55), C13(H13), C34(H34), C60(H60), C57(H57), C42(H42),
 C15(H15), C18(H18)
3.c Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C69(H69A,H69B,H69C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.33771(2) 0.16722(2) 0.07939(3) 0.01813(14) Uani 1 1 d . . . . .
Zn2 Zn 0.33874(2) 0.28588(2) 0.20611(3) 0.01598(13) Uani 1 1 d . . . . .
Cl1 Cl 0.36290(4) 0.06173(5) 0.29541(6) 0.0261(2) Uani 1 1 d . . . . .
Cl11 Cl 0.36905(4) 0.48031(5) 0.38678(6) 0.0279(3) Uani 1 1 d . . . . .
N31 N 0.28508(16) 0.16876(17) 0.0012(2) 0.0212(8) Uani 1 1 d . . . . .
O3 O 0.30471(16) 0.0614(2) 0.2904(2) 0.0420(10) Uani 1 1 d . . . . .
N22 N 0.33577(14) 0.30060(16) 0.1066(2) 0.0168(8) Uani 1 1 d . . . . .
N43 N 0.40066(14) 0.21835(16) 0.1934(2) 0.0207(9) Uani 1 1 d . . . . .
N58 N 0.37433(14) 0.27345(17) 0.2956(2) 0.0185(8) Uani 1 1 d . . . . .
C14 C 0.3377(2) -0.0337(2) 0.0880(3) 0.0287(11) Uani 1 1 d . . . . .
H14 H 0.3557 -0.0651 0.0681 0.034 Uiso 1 1 calc R . . . .
N16 N 0.26499(14) 0.32336(16) 0.24232(19) 0.0166(8) Uani 1 1 d . . . . .
N44 N 0.40733(15) 0.19272(16) 0.1383(2) 0.0205(8) Uani 1 1 d . . . . .
C19 C 0.17226(19) 0.3632(2) 0.3018(3) 0.0257(10) Uani 1 1 d . . . . .
H19 H 0.1412 0.3761 0.3221 0.031 Uiso 1 1 calc R . . . .
C63 C 0.35923(18) 0.3038(2) 0.3457(2) 0.0219(10) Uani 1 1 d . . . . .
H63 H 0.3271 0.3258 0.3447 0.026 Uiso 1 1 calc R . . . .
N2 N 0.28991(14) 0.16599(15) 0.1656(2) 0.0172(8) Uani 1 1 d . . . . .
N10 N 0.32203(16) 0.07329(16) 0.0996(2) 0.0214(9) Uani 1 1 d . . . . .
C54 C 0.5024(2) 0.1187(2) 0.0348(3) 0.0386(14) Uani 1 1 d . . . . .
H54 H 0.5337 0.1153 0.0584 0.046 Uiso 1 1 calc R . . . .
N23 N 0.31465(14) 0.26011(16) 0.06818(19) 0.0177(8) Uani 1 1 d . . . . .
N52 N 0.40905(16) 0.14551(17) 0.0280(2) 0.0247(9) Uani 1 1 d . . . . .
C26 C 0.31338(17) 0.38017(19) 0.0379(2) 0.0199(9) Uani 1 1 d . . . . .
C27 C 0.33886(16) 0.35949(19) 0.0904(2) 0.0186(9) Uani 1 1 d . . . . .
N1 N 0.27697(14) 0.21729(15) 0.19370(19) 0.0177(8) Uani 1 1 d . . . . .
O12 O 0.33276(16) 0.44511(18) 0.3497(2) 0.0379(10) Uani 1 1 d . . . . .
O5 O 0.3801(2) 0.1166(2) 0.3239(3) 0.0564(14) Uani 1 1 d . . . . .
C47 C 0.47667(18) 0.16559(19) 0.2326(3) 0.0252(11) Uani 1 1 d . . . . .
N37 N 0.37621(14) 0.37304(16) 0.19167(19) 0.0184(8) Uani 1 1 d . . . . .
O2 O 0.38661(17) 0.0551(2) 0.2355(2) 0.0450(11) Uani 1 1 d . . . . .
C32 C 0.27289(17) 0.2238(2) -0.0223(2) 0.0216(10) Uani 1 1 d . . . . .
C48 C 0.43439(17) 0.20787(19) 0.2395(3) 0.0210(10) Uani 1 1 d . . . . .
C41 C 0.43415(17) 0.4561(2) 0.2175(3) 0.0238(10) Uani 1 1 d . . . . .
H41 H 0.4547 0.4762 0.2470 0.029 Uiso 1 1 calc R . . . .
C4 C 0.21418(17) 0.11629(19) 0.2094(3) 0.0216(9) Uani 1 1 d . . . . .
C40 C 0.43019(17) 0.4788(2) 0.1589(3) 0.0254(11) Uani 1 1 d . . . . .
H40 H 0.4486 0.5140 0.1481 0.030 Uiso 1 1 calc R . . . .
C24 C 0.29122(17) 0.2766(2) 0.0159(2) 0.0203(9) Uani 1 1 d . . . . .
C5 C 0.19746(18) 0.1719(2) 0.2349(2) 0.0211(10) Uani 1 1 d . . . . .
C33 C 0.2464(2) 0.2296(2) -0.0775(3) 0.0323(12) Uani 1 1 d . . . . .
H33 H 0.2390 0.2679 -0.0933 0.039 Uiso 1 1 calc R . . . .
C38 C 0.37132(17) 0.39597(19) 0.1340(2) 0.0189(9) Uani 1 1 d . . . . .
O14 O 0.37164(18) 0.4546(3) 0.4474(2) 0.0562(13) Uani 1 1 d . . . . .
C36 C 0.2698(2) 0.1194(2) -0.0300(3) 0.0265(11) Uani 1 1 d . . . . .
H36 H 0.2778 0.0814 -0.0135 0.032 Uiso 1 1 calc R . . . .
C35 C 0.2426(2) 0.1218(2) -0.0855(3) 0.0310(12) Uani 1 1 d . . . . .
H35 H 0.2329 0.0864 -0.1058 0.037 Uiso 1 1 calc R . . . .
C20 C 0.21389(19) 0.4037(2) 0.2893(2) 0.0223(10) Uani 1 1 d . . . . .
H20 H 0.2112 0.4444 0.3003 0.027 Uiso 1 1 calc R . . . .
C8 C 0.1245(2) 0.1017(2) 0.2458(4) 0.0411(15) Uani 1 1 d . . . . .
H8A H 0.1061 0.0810 0.2792 0.049 Uiso 1 1 calc R . . . .
H8B H 0.0997 0.1052 0.2114 0.049 Uiso 1 1 calc R . . . .
C3 C 0.26139(17) 0.11534(19) 0.1743(2) 0.0187(9) Uani 1 1 d . . . . .
C12 C 0.2738(2) 0.0025(2) 0.1619(3) 0.0263(10) Uani 1 1 d . . . . .
H12 H 0.2486 -0.0047 0.1929 0.032 Uiso 1 1 calc R . . . .
O13 O 0.42194(16) 0.4800(2) 0.3610(2) 0.0419(10) Uani 1 1 d . . . . .
C11 C 0.28535(18) 0.0611(2) 0.1436(2) 0.0202(10) Uani 1 1 d . . . . .
C6 C 0.23206(16) 0.22226(18) 0.2272(2) 0.0167(9) Uani 1 1 d . . . . .
C62 C 0.3894(2) 0.3040(2) 0.3991(3) 0.0294(11) Uani 1 1 d . . . . .
H62 H 0.3774 0.3251 0.4335 0.035 Uiso 1 1 calc R . . . .
C53 C 0.45412(19) 0.1390(2) 0.0612(3) 0.0267(11) Uani 1 1 d . . . . .
C28 C 0.25791(19) 0.3696(2) -0.0511(2) 0.0242(10) Uani 1 1 d . . . . .
H28A H 0.2201 0.3577 -0.0530 0.029 Uiso 1 1 calc R . . . .
H28B H 0.2751 0.3601 -0.0899 0.029 Uiso 1 1 calc R . . . .
C9 C 0.1438(2) 0.1650(2) 0.2666(3) 0.0315(12) Uani 1 1 d . . . . .
H9A H 0.1186 0.1963 0.2537 0.038 Uiso 1 1 calc R . . . .
H9B H 0.1479 0.1668 0.3109 0.038 Uiso 1 1 calc R . . . .
C56 C 0.4570(2) 0.1114(3) -0.0607(3) 0.0391(14) Uani 1 1 d . . . . .
H56 H 0.4567 0.1023 -0.1025 0.047 Uiso 1 1 calc R . . . .
O15 O 0.3484(2) 0.5406(2) 0.3909(3) 0.0629(16) Uani 1 1 d . . . . .
C21 C 0.25966(17) 0.3816(2) 0.2599(2) 0.0204(9) Uani 1 1 d . . . . .
H21 H 0.2880 0.4084 0.2519 0.025 Uiso 1 1 calc R . . . .
O4 O 0.3777(2) 0.0111(2) 0.3330(3) 0.0545(13) Uani 1 1 d . . . . .
C25 C 0.28621(18) 0.3385(2) 0.0011(2) 0.0203(10) Uani 1 1 d . . . . .
N64 N 0.5095(2) 0.3130(3) 0.2104(4) 0.0559(16) Uani 1 1 d . . . . .
C39 C 0.39829(18) 0.4484(2) 0.1156(3) 0.0226(10) Uani 1 1 d . . . . .
H39 H 0.3952 0.4629 0.0756 0.027 Uiso 1 1 calc R . . . .
C17 C 0.22354(17) 0.2847(2) 0.2528(2) 0.0201(9) Uani 1 1 d . . . . .
C45 C 0.45035(18) 0.15761(19) 0.1271(3) 0.0248(11) Uani 1 1 d . . . . .
C65 C 0.5134(2) 0.3156(3) 0.1584(4) 0.0424(15) Uani 1 1 d . . . . .
C29 C 0.2634(2) 0.4379(2) -0.0361(3) 0.0333(12) Uani 1 1 d . . . . .
H29A H 0.2722 0.4607 -0.0728 0.040 Uiso 1 1 calc R . . . .
H29B H 0.2297 0.4535 -0.0193 0.040 Uiso 1 1 calc R . . . .
C61 C 0.4374(2) 0.2727(2) 0.4006(3) 0.0324(12) Uani 1 1 d . . . . .
H61 H 0.4584 0.2723 0.4360 0.039 Uiso 1 1 calc R . . . .
C55 C 0.5031(2) 0.1037(3) -0.0268(3) 0.0421(16) Uani 1 1 d . . . . .
H55 H 0.5344 0.0886 -0.0449 0.051 Uiso 1 1 calc R . . . .
C46 C 0.48540(18) 0.1418(2) 0.1742(3) 0.0272(11) Uani 1 1 d . . . . .
C13 C 0.3004(2) -0.0457(2) 0.1334(3) 0.0300(11) Uani 1 1 d . . . . .
H13 H 0.2930 -0.0856 0.1448 0.036 Uiso 1 1 calc R . . . .
C34 C 0.2304(2) 0.1777(2) -0.1099(3) 0.0336(12) Uani 1 1 d . . . . .
H34 H 0.2120 0.1809 -0.1471 0.040 Uiso 1 1 calc R . . . .
C7 C 0.1751(2) 0.0668(2) 0.2270(3) 0.0295(12) Uani 1 1 d . . . . .
H7A H 0.1890 0.0429 0.2609 0.035 Uiso 1 1 calc R . . . .
H7B H 0.1678 0.0402 0.1925 0.035 Uiso 1 1 calc R . . . .
C30 C 0.3090(2) 0.44321(19) 0.0112(2) 0.0227(10) Uani 1 1 d . . . . .
H30A H 0.3426 0.4553 -0.0082 0.027 Uiso 1 1 calc R . . . .
H30B H 0.2999 0.4726 0.0428 0.027 Uiso 1 1 calc R . . . .
C60 C 0.4539(2) 0.2416(2) 0.3484(3) 0.0308(12) Uani 1 1 d . . . . .
H60 H 0.4867 0.2209 0.3481 0.037 Uiso 1 1 calc R . . . .
C59 C 0.42102(18) 0.24160(19) 0.2967(2) 0.0211(9) Uani 1 1 d . . . . .
C57 C 0.4108(2) 0.1331(2) -0.0318(3) 0.0309(12) Uani 1 1 d . . . . .
H57 H 0.3797 0.1393 -0.0552 0.037 Uiso 1 1 calc R . . . .
C42 C 0.40697(17) 0.4028(2) 0.2321(2) 0.0203(9) Uani 1 1 d . . . . .
H42 H 0.4103 0.3873 0.2716 0.024 Uiso 1 1 calc R . . . .
C15 C 0.34766(19) 0.0266(2) 0.0726(3) 0.0242(10) Uani 1 1 d . . . . .
H15 H 0.3732 0.0349 0.0423 0.029 Uiso 1 1 calc R . . . .
C18 C 0.17747(19) 0.3034(2) 0.2835(2) 0.0235(10) Uani 1 1 d . . . . .
H18 H 0.1500 0.2758 0.2919 0.028 Uiso 1 1 calc R . . . .
Cl16 Cl 0.65330(5) 0.21670(5) 0.09184(7) 0.0298(3) Uani 1 1 d . . . . .
O19 O 0.70187(18) 0.1881(2) 0.1151(3) 0.0502(12) Uani 1 1 d . . . A 2
Cl6 Cl 0.57265(4) 0.18086(6) 0.44156(7) 0.0295(3) Uani 1 1 d . . . . .
O10 O 0.58684(16) 0.2097(2) 0.4986(2) 0.0426(11) Uani 1 1 d . . . . .
O9 O 0.51649(14) 0.16429(19) 0.4425(2) 0.0368(9) Uani 1 1 d . . . . .
O7 O 0.58227(17) 0.2222(2) 0.3916(2) 0.0436(10) Uani 1 1 d . . . . .
O8 O 0.60504(17) 0.1275(2) 0.4329(2) 0.0434(10) Uani 1 1 d . . . . .
N67 N 0.3433(3) 0.0807(2) 0.5726(3) 0.0542(16) Uani 1 1 d . . . . .
C68 C 0.3640(2) 0.1003(3) 0.5312(3) 0.0396(14) Uani 1 1 d . . . . .
C50 C 0.5359(3) 0.0818(3) 0.2447(4) 0.0480(18) Uani 1 1 d . . . . .
H50A H 0.5730 0.0726 0.2560 0.058 Uiso 1 1 calc R . . . .
H50B H 0.5133 0.0471 0.2546 0.058 Uiso 1 1 calc R . . . .
C51 C 0.5158(2) 0.1394(2) 0.2782(3) 0.0355(13) Uani 1 1 d . . . . .
H51A H 0.4979 0.1292 0.3165 0.043 Uiso 1 1 calc R . . . .
H51B H 0.5454 0.1672 0.2864 0.043 Uiso 1 1 calc R . . . .
C49 C 0.5319(2) 0.0973(3) 0.1762(3) 0.0376(14) Uani 1 1 d . . . . .
H49A H 0.5651 0.1157 0.1614 0.045 Uiso 1 1 calc R . . . .
H49B H 0.5241 0.0614 0.1520 0.045 Uiso 1 1 calc R . . . .
C71 C 0.5000 0.0000 0.4763(5) 0.048(2) Uani 1 2 d S T P . .
O17 O 0.6226(3) 0.1766(3) 0.0591(5) 0.125(4) Uani 1 1 d . . . B 2
N70 N 0.5000 0.0000 0.5274(5) 0.087(4) Uani 1 2 d S T P . .
C72 C 0.5000 0.0000 0.4102(5) 0.052(2) Uani 1 2 d S T P . .
H72A H 0.5189 0.0352 0.3955 0.079 Uiso 0.5 1 calc GR . . C -1
H72B H 0.4634 0.0008 0.3955 0.079 Uiso 0.5 1 calc GR . . C -1
H72C H 0.5177 -0.0360 0.3955 0.079 Uiso 0.5 1 calc GR . . C -1
O18 O 0.6687(3) 0.2681(4) 0.0605(6) 0.144(5) Uani 1 1 d . . . D 2
O16 O 0.6238(4) 0.2369(6) 0.1422(5) 0.154(5) Uani 1 1 d . . . E 2
C69 C 0.3897(3) 0.1261(4) 0.4767(4) 0.0554(19) Uani 1 1 d . . . . .
H69A H 0.3827 0.1004 0.4419 0.083 Uiso 1 1 calc GR . . . .
H69B H 0.4280 0.1290 0.4832 0.083 Uiso 1 1 calc GR . . . .
H69C H 0.3752 0.1658 0.4690 0.083 Uiso 1 1 calc GR . . . .
C66 C 0.5165(4) 0.3204(4) 0.0939(4) 0.070(2) Uani 1 1 d . . . . .
H66A H 0.4865 0.2994 0.0757 0.105 Uiso 1 1 calc GR . . . .
H66B H 0.5498 0.3027 0.0799 0.105 Uiso 1 1 calc GR . . . .
H66C H 0.5153 0.3625 0.0823 0.105 Uiso 1 1 calc GR . . . .


_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 N31 2.143(4) . ?
Zn1 N44 2.218(4) . ?
Zn1 N2 2.217(4) . ?
Zn1 N10 2.150(4) . ?
Zn1 N23 2.137(4) . ?
Zn1 N52 2.141(4) . ?
Zn2 N22 2.192(4) . ?
Zn2 N43 2.151(4) . ?
Zn2 N58 2.154(4) . ?
Zn2 N16 2.149(4) . ?
Zn2 N1 2.164(3) . ?
Zn2 N37 2.154(4) . ?
Cl1 O3 1.441(4) . ?
Cl1 O5 1.423(4) . ?
Cl1 O2 1.437(5) . ?
Cl1 O4 1.429(5) . ?
Cl11 O12 1.434(4) . ?
Cl11 O14 1.437(6) . ?
Cl11 O13 1.422(4) . ?
Cl11 O15 1.425(4) . ?
N31 C32 1.350(6) . ?
N31 C36 1.336(6) . ?
N22 N23 1.329(5) . ?
N22 C27 1.346(6) . ?
N43 N44 1.335(6) . ?
N43 C48 1.325(6) . ?
N58 C63 1.334(7) . ?
N58 C59 1.350(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.376(8) . ?
C14 C15 1.390(6) . ?
N16 C21 1.345(6) . ?
N16 C17 1.351(6) . ?
N44 C45 1.336(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(7) . ?
C19 C18 1.380(7) . ?
C63 H63 0.9300 . ?
C63 C62 1.380(8) . ?
N2 N1 1.324(5) . ?
N2 C3 1.333(6) . ?
N10 C11 1.346(7) . ?
N10 C15 1.343(6) . ?
C54 H54 0.9300 . ?
C54 C53 1.397(7) . ?
C54 C55 1.380(10) . ?
N23 C24 1.328(6) . ?
N52 C53 1.335(7) . ?
N52 C57 1.331(8) . ?
C26 C27 1.382(7) . ?
C26 C25 1.390(7) . ?
C26 C30 1.508(6) . ?
C27 C38 1.479(6) . ?
N1 C6 1.332(6) . ?
C47 C48 1.407(6) . ?
C47 C46 1.393(8) . ?
C47 C51 1.501(7) . ?
N37 C38 1.359(6) . ?
N37 C42 1.335(6) . ?
C32 C24 1.499(6) . ?
C32 C33 1.373(7) . ?
C48 C59 1.488(7) . ?
C41 H41 0.9300 . ?
C41 C40 1.373(8) . ?
C41 C42 1.389(6) . ?
C4 C5 1.407(6) . ?
C4 C3 1.394(7) . ?
C4 C7 1.505(6) . ?
C40 H40 0.9300 . ?
C40 C39 1.398(7) . ?
C24 C25 1.406(6) . ?
C5 C6 1.410(6) . ?
C5 C9 1.502(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.400(8) . ?
C38 C39 1.392(6) . ?
C36 H36 0.9300 . ?
C36 C35 1.382(8) . ?
C35 H35 0.9300 . ?
C35 C34 1.374(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.542(7) . ?
C8 C7 1.523(7) . ?
C3 C11 1.491(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.381(6) . ?
C12 C13 1.395(7) . ?
C6 C17 1.497(6) . ?
C62 H62 0.9300 . ?
C62 C61 1.372(7) . ?
C53 C45 1.495(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C25 1.499(7) . ?
C28 C29 1.543(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C56 H56 0.9300 . ?
C56 C55 1.367(10) . ?
C56 C57 1.390(8) . ?
C21 H21 0.9300 . ?
N64 C65 1.136(10) . ?
C39 H39 0.9300 . ?
C17 C18 1.384(6) . ?
C45 C46 1.385(8) . ?
C65 C66 1.410(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.531(7) . ?
C61 H61 0.9300 . ?
C61 C60 1.388(8) . ?
C55 H55 0.9300 . ?
C46 C49 1.510(6) . ?
C13 H13 0.9300 . ?
C34 H34 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C60 H60 0.9300 . ?
C60 C59 1.388(7) . ?
C57 H57 0.9300 . ?
C42 H42 0.9300 . ?
C15 H15 0.9300 . ?
C18 H18 0.9300 . ?
Cl16 O19 1.446(5) . ?
Cl16 O17 1.365(7) . ?
Cl16 O18 1.375(7) . ?
Cl16 O16 1.390(8) . ?
Cl6 O10 1.437(4) . ?
Cl6 O9 1.434(4) . ?
Cl6 O7 1.438(5) . ?
Cl6 O8 1.434(4) . ?
N67 C68 1.122(9) . ?
C68 C69 1.462(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.545(8) . ?
C50 C49 1.532(10) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C71 N70 1.114(15) . ?
C71 C72 1.438(15) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 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
N31 Zn1 N44 157.84(15) . . ?
N31 Zn1 N2 110.48(14) . . ?
N31 Zn1 N10 93.93(15) . . ?
N2 Zn1 N44 85.78(15) . . ?
N10 Zn1 N44 105.36(15) . . ?
N10 Zn1 N2 73.69(15) . . ?
N23 Zn1 N31 74.48(15) . . ?
N23 Zn1 N44 91.74(14) . . ?
N23 Zn1 N2 88.08(14) . . ?
N23 Zn1 N10 153.66(14) . . ?
N23 Zn1 N52 111.92(15) . . ?
N52 Zn1 N31 95.03(17) . . ?
N52 Zn1 N44 73.77(15) . . ?
N52 Zn1 N2 151.35(16) . . ?
N52 Zn1 N10 92.31(15) . . ?
N43 Zn2 N22 89.91(15) . . ?
N43 Zn2 N58 74.85(15) . . ?
N43 Zn2 N1 90.15(14) . . ?
N43 Zn2 N37 106.96(14) . . ?
N58 Zn2 N22 157.83(13) . . ?
N58 Zn2 N1 108.17(14) . . ?
N16 Zn2 N22 106.11(14) . . ?
N16 Zn2 N43 156.23(15) . . ?
N16 Zn2 N58 93.61(15) . . ?
N16 Zn2 N1 73.51(14) . . ?
N16 Zn2 N37 94.34(14) . . ?
N1 Zn2 N22 87.49(14) . . ?
N37 Zn2 N22 74.83(14) . . ?
N37 Zn2 N58 94.01(15) . . ?
N37 Zn2 N1 155.06(14) . . ?
O5 Cl1 O3 109.6(3) . . ?
O5 Cl1 O2 111.1(3) . . ?
O5 Cl1 O4 109.6(3) . . ?
O2 Cl1 O3 109.7(3) . . ?
O4 Cl1 O3 107.1(3) . . ?
O4 Cl1 O2 109.7(3) . . ?
O12 Cl11 O14 109.4(3) . . ?
O13 Cl11 O12 110.5(3) . . ?
O13 Cl11 O14 108.6(3) . . ?
O13 Cl11 O15 111.0(3) . . ?
O15 Cl11 O12 108.4(3) . . ?
O15 Cl11 O14 108.9(4) . . ?
C32 N31 Zn1 116.8(3) . . ?
C36 N31 Zn1 124.2(3) . . ?
C36 N31 C32 118.4(4) . . ?
N23 N22 Zn2 122.4(3) . . ?
N23 N22 C27 120.3(4) . . ?
C27 N22 Zn2 113.5(3) . . ?
N44 N43 Zn2 119.7(3) . . ?
C48 N43 Zn2 118.0(3) . . ?
C48 N43 N44 122.0(4) . . ?
C63 N58 Zn2 124.2(3) . . ?
C63 N58 C59 118.9(4) . . ?
C59 N58 Zn2 115.6(3) . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.5(5) . . ?
C15 C14 H14 120.8 . . ?
C21 N16 Zn2 123.6(3) . . ?
C21 N16 C17 118.7(4) . . ?
C17 N16 Zn2 117.5(3) . . ?
N43 N44 Zn1 122.1(3) . . ?
N43 N44 C45 120.4(4) . . ?
C45 N44 Zn1 111.4(3) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(4) . . ?
N58 C63 H63 118.7 . . ?
N58 C63 C62 122.7(4) . . ?
C62 C63 H63 118.7 . . ?
N1 N2 Zn1 120.6(3) . . ?
N1 N2 C3 121.4(4) . . ?
C3 N2 Zn1 114.4(3) . . ?
C11 N10 Zn1 117.3(3) . . ?
C15 N10 Zn1 124.2(3) . . ?
C15 N10 C11 118.5(4) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 H54 120.5 . . ?
C55 C54 C53 119.1(6) . . ?
N22 N23 Zn1 117.8(3) . . ?
C24 N23 Zn1 118.4(3) . . ?
C24 N23 N22 121.8(4) . . ?
C53 N52 Zn1 115.3(4) . . ?
C57 N52 Zn1 125.7(4) . . ?
C57 N52 C53 118.7(4) . . ?
C27 C26 C25 118.6(4) . . ?
C27 C26 C30 130.9(4) . . ?
C25 C26 C30 110.5(4) . . ?
N22 C27 C26 120.5(4) . . ?
N22 C27 C38 112.7(4) . . ?
C26 C27 C38 126.8(4) . . ?
N2 N1 Zn2 118.9(3) . . ?
N2 N1 C6 121.6(3) . . ?
C6 N1 Zn2 117.5(3) . . ?
C48 C47 C51 131.5(5) . . ?
C46 C47 C48 117.5(5) . . ?
C46 C47 C51 111.1(4) . . ?
C38 N37 Zn2 115.3(3) . . ?
C42 N37 Zn2 125.9(3) . . ?
C42 N37 C38 118.5(4) . . ?
N31 C32 C24 114.8(4) . . ?
N31 C32 C33 121.3(4) . . ?
C33 C32 C24 123.9(4) . . ?
N43 C48 C47 120.1(5) . . ?
N43 C48 C59 114.1(4) . . ?
C47 C48 C59 125.7(5) . . ?
C40 C41 H41 120.5 . . ?
C40 C41 C42 119.0(4) . . ?
C42 C41 H41 120.5 . . ?
C5 C4 C7 109.9(4) . . ?
C3 C4 C5 118.4(4) . . ?
C3 C4 C7 131.7(4) . . ?
C41 C40 H40 120.2 . . ?
C41 C40 C39 119.5(4) . . ?
C39 C40 H40 120.2 . . ?
N23 C24 C32 113.3(4) . . ?
N23 C24 C25 120.0(4) . . ?
C25 C24 C32 126.7(5) . . ?
C4 C5 C6 117.4(4) . . ?
C4 C5 C9 110.7(4) . . ?
C6 C5 C9 132.0(4) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(5) . . ?
C34 C33 H33 120.0 . . ?
N37 C38 C27 116.0(4) . . ?
N37 C38 C39 122.1(4) . . ?
C39 C38 C27 121.7(5) . . ?
N31 C36 H36 118.4 . . ?
N31 C36 C35 123.3(5) . . ?
C35 C36 H36 118.4 . . ?
C36 C35 H35 120.6 . . ?
C34 C35 C36 118.7(5) . . ?
C34 C35 H35 120.6 . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 117.9(4) . . ?
C21 C20 H20 121.0 . . ?
H8A C8 H8B 108.7 . . ?
C9 C8 H8A 110.5 . . ?
C9 C8 H8B 110.5 . . ?
C7 C8 H8A 110.5 . . ?
C7 C8 H8B 110.5 . . ?
C7 C8 C9 106.3(4) . . ?
N2 C3 C4 120.5(4) . . ?
N2 C3 C11 113.4(4) . . ?
C4 C3 C11 126.1(4) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(5) . . ?
C13 C12 H12 120.5 . . ?
N10 C11 C3 115.3(4) . . ?
N10 C11 C12 122.1(4) . . ?
C12 C11 C3 122.5(5) . . ?
N1 C6 C5 120.3(4) . . ?
N1 C6 C17 113.3(4) . . ?
C5 C6 C17 126.3(4) . . ?
C63 C62 H62 120.5 . . ?
C61 C62 C63 119.0(5) . . ?
C61 C62 H62 120.5 . . ?
C54 C53 C45 122.4(5) . . ?
N52 C53 C54 121.6(5) . . ?
N52 C53 C45 115.9(4) . . ?
H28A C28 H28B 108.9 . . ?
C25 C28 H28A 110.9 . . ?
C25 C28 H28B 110.9 . . ?
C25 C28 C29 104.1(4) . . ?
C29 C28 H28A 110.9 . . ?
C29 C28 H28B 110.9 . . ?
C5 C9 C8 103.3(4) . . ?
C5 C9 H9A 111.1 . . ?
C5 C9 H9B 111.1 . . ?
C8 C9 H9A 111.1 . . ?
C8 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
C55 C56 H56 120.6 . . ?
C55 C56 C57 118.8(6) . . ?
C57 C56 H56 120.6 . . ?
N16 C21 C20 123.0(4) . . ?
N16 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C26 C25 C24 117.7(5) . . ?
C26 C25 C28 111.1(4) . . ?
C24 C25 C28 131.1(5) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 C40 118.2(5) . . ?
C38 C39 H39 120.9 . . ?
N16 C17 C6 114.2(4) . . ?
N16 C17 C18 121.1(4) . . ?
C18 C17 C6 124.7(4) . . ?
N44 C45 C53 112.6(5) . . ?
N44 C45 C46 120.5(5) . . ?
C46 C45 C53 127.0(4) . . ?
N64 C65 C66 177.8(8) . . ?
C28 C29 H29A 110.5 . . ?
C28 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
C30 C29 C28 106.3(4) . . ?
C30 C29 H29A 110.5 . . ?
C30 C29 H29B 110.5 . . ?
C62 C61 H61 120.6 . . ?
C62 C61 C60 118.9(5) . . ?
C60 C61 H61 120.6 . . ?
C54 C55 H55 120.5 . . ?
C56 C55 C54 119.1(5) . . ?
C56 C55 H55 120.5 . . ?
C47 C46 C49 109.5(5) . . ?
C45 C46 C47 119.0(4) . . ?
C45 C46 C49 131.3(5) . . ?
C14 C13 C12 119.2(5) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C33 C34 H34 120.9 . . ?
C35 C34 C33 118.2(5) . . ?
C35 C34 H34 120.9 . . ?
C4 C7 C8 103.3(4) . . ?
C4 C7 H7A 111.1 . . ?
C4 C7 H7B 111.1 . . ?
C8 C7 H7A 111.1 . . ?
C8 C7 H7B 111.1 . . ?
H7A C7 H7B 109.1 . . ?
C26 C30 C29 103.9(4) . . ?
C26 C30 H30A 111.0 . . ?
C26 C30 H30B 111.0 . . ?
C29 C30 H30A 111.0 . . ?
C29 C30 H30B 111.0 . . ?
H30A C30 H30B 109.0 . . ?
C61 C60 H60 120.3 . . ?
C59 C60 C61 119.4(5) . . ?
C59 C60 H60 120.3 . . ?
N58 C59 C48 115.6(4) . . ?
N58 C59 C60 121.1(5) . . ?
C60 C59 C48 123.3(4) . . ?
N52 C57 C56 122.7(6) . . ?
N52 C57 H57 118.6 . . ?
C56 C57 H57 118.6 . . ?
N37 C42 C41 122.6(5) . . ?
N37 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C14 C15 H15 118.6 . . ?
N10 C15 C14 122.7(5) . . ?
N10 C15 H15 118.6 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
O17 Cl16 O19 111.2(4) . . ?
O17 Cl16 O18 115.3(7) . . ?
O17 Cl16 O16 109.1(7) . . ?
O18 Cl16 O19 107.6(4) . . ?
O18 Cl16 O16 105.8(8) . . ?
O16 Cl16 O19 107.3(5) . . ?
O10 Cl6 O7 109.5(3) . . ?
O9 Cl6 O10 109.6(3) . . ?
O9 Cl6 O7 109.4(3) . . ?
O8 Cl6 O10 109.8(3) . . ?
O8 Cl6 O9 109.4(3) . . ?
O8 Cl6 O7 109.1(3) . . ?
N67 C68 C69 178.7(8) . . ?
H50A C50 H50B 108.9 . . ?
C51 C50 H50A 110.8 . . ?
C51 C50 H50B 110.8 . . ?
C49 C50 H50A 110.8 . . ?
C49 C50 H50B 110.8 . . ?
C49 C50 C51 104.8(5) . . ?
C47 C51 C50 102.2(5) . . ?
C47 C51 H51A 111.3 . . ?
C47 C51 H51B 111.3 . . ?
C50 C51 H51A 111.3 . . ?
C50 C51 H51B 111.3 . . ?
H51A C51 H51B 109.2 . . ?
C46 C49 C50 102.9(5) . . ?
C46 C49 H49A 111.2 . . ?
C46 C49 H49B 111.2 . . ?
C50 C49 H49A 111.2 . . ?
C50 C49 H49B 111.2 . . ?
H49A C49 H49B 109.1 . . ?
N70 C71 C72 180.0 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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
Zn1 N31 C32 C24 -9.0(5) . . . . ?
Zn1 N31 C32 C33 170.1(4) . . . . ?
Zn1 N31 C36 C35 -169.9(4) . . . . ?
Zn1 N44 C45 C53 33.6(5) . . . . ?
Zn1 N44 C45 C46 -145.8(4) . . . . ?
Zn1 N2 N1 Zn2 -45.9(4) . . . . ?
Zn1 N2 N1 C6 150.6(3) . . . . ?
Zn1 N2 C3 C4 -153.0(4) . . . . ?
Zn1 N2 C3 C11 27.1(5) . . . . ?
Zn1 N10 C11 C3 -1.8(5) . . . . ?
Zn1 N10 C11 C12 -177.4(4) . . . . ?
Zn1 N10 C15 C14 178.1(4) . . . . ?
Zn1 N23 C24 C32 13.3(5) . . . . ?
Zn1 N23 C24 C25 -166.1(3) . . . . ?
Zn1 N52 C53 C54 173.2(4) . . . . ?
Zn1 N52 C53 C45 -9.7(5) . . . . ?
Zn1 N52 C57 C56 -171.1(4) . . . . ?
Zn2 N22 N23 Zn1 -46.7(4) . . . . ?
Zn2 N22 N23 C24 149.8(3) . . . . ?
Zn2 N22 C27 C26 -149.3(4) . . . . ?
Zn2 N22 C27 C38 30.9(4) . . . . ?
Zn2 N43 N44 Zn1 -39.9(4) . . . . ?
Zn2 N43 N44 C45 170.1(3) . . . . ?
Zn2 N43 C48 C47 -177.9(3) . . . . ?
Zn2 N43 C48 C59 5.1(5) . . . . ?
Zn2 N58 C63 C62 -166.7(4) . . . . ?
Zn2 N58 C59 C48 -13.6(5) . . . . ?
Zn2 N58 C59 C60 165.8(4) . . . . ?
Zn2 N16 C21 C20 -172.8(4) . . . . ?
Zn2 N16 C17 C6 -10.0(5) . . . . ?
Zn2 N16 C17 C18 171.2(4) . . . . ?
Zn2 N1 C6 C5 -162.1(4) . . . . ?
Zn2 N1 C6 C17 18.9(5) . . . . ?
Zn2 N37 C38 C27 2.9(5) . . . . ?
Zn2 N37 C38 C39 -172.8(3) . . . . ?
Zn2 N37 C42 C41 173.5(3) . . . . ?
N31 C32 C24 N23 -2.6(6) . . . . ?
N31 C32 C24 C25 176.8(4) . . . . ?
N31 C32 C33 C34 1.3(8) . . . . ?
N31 C36 C35 C34 -0.4(8) . . . . ?
N22 N23 C24 C32 176.7(4) . . . . ?
N22 N23 C24 C25 -2.7(6) . . . . ?
N22 C27 C38 N37 -22.7(5) . . . . ?
N22 C27 C38 C39 153.0(4) . . . . ?
N43 N44 C45 C53 -173.4(4) . . . . ?
N43 N44 C45 C46 7.2(6) . . . . ?
N43 C48 C59 N58 5.7(6) . . . . ?
N43 C48 C59 C60 -173.7(5) . . . . ?
N58 C63 C62 C61 1.2(8) . . . . ?
N16 C17 C18 C19 2.9(8) . . . . ?
N44 N43 C48 C47 -4.3(7) . . . . ?
N44 N43 C48 C59 178.7(4) . . . . ?
N44 C45 C46 C47 -3.2(7) . . . . ?
N44 C45 C46 C49 171.1(5) . . . . ?
C19 C20 C21 N16 1.0(8) . . . . ?
C63 N58 C59 C48 178.7(4) . . . . ?
C63 N58 C59 C60 -1.9(7) . . . . ?
C63 C62 C61 C60 -0.2(8) . . . . ?
N2 N1 C6 C5 1.6(7) . . . . ?
N2 N1 C6 C17 -177.4(4) . . . . ?
N2 C3 C11 N10 -17.1(6) . . . . ?
N2 C3 C11 C12 158.4(5) . . . . ?
C54 C53 C45 N44 160.1(5) . . . . ?
C54 C53 C45 C46 -20.5(8) . . . . ?
N23 N22 C27 C26 9.3(6) . . . . ?
N23 N22 C27 C38 -170.6(4) . . . . ?
N23 C24 C25 C26 9.5(7) . . . . ?
N23 C24 C25 C28 -174.0(5) . . . . ?
N52 C53 C45 N44 -16.9(6) . . . . ?
N52 C53 C45 C46 162.5(5) . . . . ?
C26 C27 C38 N37 157.4(4) . . . . ?
C26 C27 C38 C39 -26.9(7) . . . . ?
C27 N22 N23 Zn1 156.7(3) . . . . ?
C27 N22 N23 C24 -6.8(6) . . . . ?
C27 C26 C25 C24 -6.9(6) . . . . ?
C27 C26 C25 C28 176.0(4) . . . . ?
C27 C26 C30 C29 -164.8(5) . . . . ?
C27 C38 C39 C40 -177.0(4) . . . . ?
N1 N2 C3 C4 5.6(7) . . . . ?
N1 N2 C3 C11 -174.3(4) . . . . ?
N1 C6 C17 N16 -5.8(6) . . . . ?
N1 C6 C17 C18 172.9(5) . . . . ?
C47 C48 C59 N58 -171.1(4) . . . . ?
C47 C48 C59 C60 9.5(7) . . . . ?
C47 C46 C49 C50 18.8(6) . . . . ?
N37 C38 C39 C40 -1.6(6) . . . . ?
C32 N31 C36 C35 0.8(8) . . . . ?
C32 C24 C25 C26 -169.9(4) . . . . ?
C32 C24 C25 C28 6.6(8) . . . . ?
C32 C33 C34 C35 -0.8(9) . . . . ?
C48 N43 N44 Zn1 146.7(3) . . . . ?
C48 N43 N44 C45 -3.4(6) . . . . ?
C48 C47 C46 C45 -4.1(7) . . . . ?
C48 C47 C46 C49 -179.6(4) . . . . ?
C48 C47 C51 C50 161.0(5) . . . . ?
C41 C40 C39 C38 0.2(7) . . . . ?
C4 C5 C6 N1 4.0(7) . . . . ?
C4 C5 C6 C17 -177.1(5) . . . . ?
C4 C5 C9 C8 -11.2(6) . . . . ?
C4 C3 C11 N10 163.0(5) . . . . ?
C4 C3 C11 C12 -21.5(8) . . . . ?
C40 C41 C42 N37 -1.2(7) . . . . ?
C24 C32 C33 C34 -179.6(5) . . . . ?
C5 C4 C3 N2 0.3(7) . . . . ?
C5 C4 C3 C11 -179.9(5) . . . . ?
C5 C4 C7 C8 19.1(6) . . . . ?
C5 C6 C17 N16 175.3(5) . . . . ?
C5 C6 C17 C18 -6.0(8) . . . . ?
C33 C32 C24 N23 178.2(5) . . . . ?
C33 C32 C24 C25 -2.4(8) . . . . ?
C38 N37 C42 C41 -0.1(6) . . . . ?
C36 N31 C32 C24 179.5(4) . . . . ?
C36 N31 C32 C33 -1.3(7) . . . . ?
C36 C35 C34 C33 0.4(9) . . . . ?
C20 C19 C18 C17 -0.6(8) . . . . ?
C3 N2 N1 Zn2 156.9(3) . . . . ?
C3 N2 N1 C6 -6.6(7) . . . . ?
C3 C4 C5 C6 -4.9(7) . . . . ?
C3 C4 C5 C9 175.5(5) . . . . ?
C3 C4 C7 C8 -161.4(6) . . . . ?
C11 N10 C15 C14 0.3(8) . . . . ?
C11 C12 C13 C14 0.4(8) . . . . ?
C6 C5 C9 C8 169.1(6) . . . . ?
C6 C17 C18 C19 -175.7(5) . . . . ?
C62 C61 C60 C59 -1.7(8) . . . . ?
C53 C54 C55 C56 2.5(9) . . . . ?
C53 N52 C57 C56 2.5(7) . . . . ?
C53 C45 C46 C47 177.4(4) . . . . ?
C53 C45 C46 C49 -8.3(8) . . . . ?
C28 C29 C30 C26 -19.8(5) . . . . ?
C9 C5 C6 N1 -176.4(5) . . . . ?
C9 C5 C6 C17 2.5(9) . . . . ?
C9 C8 C7 C4 -25.5(7) . . . . ?
C21 N16 C17 C6 175.6(4) . . . . ?
C21 N16 C17 C18 -3.2(7) . . . . ?
C25 C26 C27 N22 -2.2(6) . . . . ?
C25 C26 C27 C38 177.6(4) . . . . ?
C25 C26 C30 C29 15.0(5) . . . . ?
C25 C28 C29 C30 17.8(5) . . . . ?
C17 N16 C21 C20 1.2(7) . . . . ?
C45 C46 C49 C50 -155.9(6) . . . . ?
C29 C28 C25 C26 -8.9(5) . . . . ?
C29 C28 C25 C24 174.4(5) . . . . ?
C61 C60 C59 N58 2.8(8) . . . . ?
C61 C60 C59 C48 -177.8(5) . . . . ?
C55 C54 C53 N52 -1.5(8) . . . . ?
C55 C54 C53 C45 -178.3(5) . . . . ?
C55 C56 C57 N52 -1.5(8) . . . . ?
C46 C47 C48 N43 7.9(7) . . . . ?
C46 C47 C48 C59 -175.5(4) . . . . ?
C46 C47 C51 C50 -18.4(6) . . . . ?
C13 C14 C15 N10 -0.8(8) . . . . ?
C13 C12 C11 N10 -0.9(8) . . . . ?
C13 C12 C11 C3 -176.1(5) . . . . ?
C7 C4 C5 C6 174.8(5) . . . . ?
C7 C4 C5 C9 -4.9(6) . . . . ?
C7 C4 C3 N2 -179.3(5) . . . . ?
C7 C4 C3 C11 0.6(9) . . . . ?
C7 C8 C9 C5 22.7(7) . . . . ?
C30 C26 C27 N22 177.5(4) . . . . ?
C30 C26 C27 C38 -2.6(8) . . . . ?
C30 C26 C25 C24 173.3(4) . . . . ?
C30 C26 C25 C28 -3.8(5) . . . . ?
C59 N58 C63 C62 -0.1(7) . . . . ?
C57 N52 C53 C54 -1.0(7) . . . . ?
C57 N52 C53 C45 176.0(4) . . . . ?
C57 C56 C55 C54 -1.1(9) . . . . ?
C42 N37 C38 C27 177.2(4) . . . . ?
C42 N37 C38 C39 1.5(6) . . . . ?
C42 C41 C40 C39 1.1(7) . . . . ?
C15 C14 C13 C12 0.4(8) . . . . ?
C15 N10 C11 C3 176.1(4) . . . . ?
C15 N10 C11 C12 0.5(7) . . . . ?
C18 C19 C20 C21 -1.3(8) . . . . ?
C51 C47 C48 N43 -171.4(5) . . . . ?
C51 C47 C48 C59 5.2(8) . . . . ?
C51 C47 C46 C45 175.3(4) . . . . ?
C51 C47 C46 C49 -0.2(6) . . . . ?
C51 C50 C49 C46 -29.5(6) . . . . ?
C49 C50 C51 C47 29.2(6) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_database_code_depnum_ccdc_archive 'CCDC 1001718'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  to carry out CIF format checking respectively.
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data_6
_audit_creation_date             2014-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C34 H31 N8 O2 Zn2, 6(Cl0.5 O2), 2.5(H2 O), 0.5(O), 1.5(C H4 O)'
_chemical_formula_sum            'C35.50 H42 Cl3 N8 O18.50 Zn2'
_chemical_formula_weight         1113.86
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   24.2049(7)
_cell_length_b                   24.8897(8)
_cell_length_c                   14.9855(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9028.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.708
_shelx_estimated_absorpt_T_min   0.563
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0835 before and 0.0652 after correction.
The Ratio of minimum to maximum transmission is 0.8695.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            190016
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.598
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7943
_reflns_number_total             10603
_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       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.53A (Bruker, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         10603
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+15.5163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1209
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O52-H52
 0.85 with sigma of 0.02
 O56-H56
 0.85 with sigma of 0.02
 O55-H55A
 0.85 with sigma of 0.02
 O55-H55B
 0.85 with sigma of 0.02
 O54-H54A
 0.85 with sigma of 0.02
 H54-O54
 0.85 with sigma of 0.02
3. Others
 Sof(O16)=Sof(O18)=1-FVAR(1)
 Sof(O17)=Sof(O20)=FVAR(1)
 Fixed Sof: H54A(0.5) H59B(0.5) H53A(0.5) H53B(0.5) H53C(0.5)
4.a Riding coordinates:
 O60(H60A,H60B), O59(H59A,H59B), O57(H57A,H57B)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C25(H25A,H25B), C26(H26A,H26B),
 C36(H36A,H36B), C37(H37A,H37B)
4.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20),
 C21(H21), C29(H29), C30(H30), C31(H31), C32(H32), C40(H40), C41(H41), C42(H42),
  C43(H43)
4.d Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C51(H51A,H51B,H51C)
4.e Idealised tetrahedral OH refined as rotating group:
 O50(H50)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.29027(2) 0.18200(2) 0.74475(2) 0.01888(9) Uani 1 1 d . . . . .
Zn2 Zn 0.24854(2) 0.17765(2) 0.52218(2) 0.02004(9) Uani 1 1 d . . . . .
O54 O 0.22739(8) 0.20005(8) 0.65001(13) 0.0187(4) Uani 1 1 d D . . . .
H54 H 0.1971(9) 0.1899(13) 0.669(2) 0.028 Uiso 1 1 d DR . . . .
H54A H 0.228(2) 0.2339(8) 0.657(4) 0.028 Uiso 0.5 1 d DR . . A 1
O55 O 0.29858(11) 0.2500 0.53053(19) 0.0197(6) Uani 1 2 d DS T P . .
H55A H 0.3235(15) 0.2500 0.491(3) 0.030 Uiso 1 2 d DRS T P . .
H55B H 0.3106(19) 0.2500 0.5839(17) 0.030 Uiso 1 2 d DRS T P . .
O56 O 0.32724(11) 0.2500 0.69655(18) 0.0190(6) Uani 1 2 d DS T P . .
H56 H 0.3605(9) 0.2500 0.710(3) 0.028 Uiso 1 2 d DRS T P . .
N1 N 0.33453(9) 0.13236(10) 0.65082(16) 0.0200(5) Uani 1 1 d . . . . .
N2 N 0.32005(9) 0.13270(10) 0.56594(16) 0.0197(5) Uani 1 1 d . . . . .
N10 N 0.28618(10) 0.15134(11) 0.40258(16) 0.0254(5) Uani 1 1 d . . . . .
N16 N 0.35977(10) 0.15371(10) 0.81832(16) 0.0232(5) Uani 1 1 d . . . . .
N22 N 0.24296(9) 0.22327(9) 0.84444(15) 0.0192(5) Uani 1 1 d . . . . .
N27 N 0.24137(10) 0.12114(10) 0.80701(17) 0.0253(5) Uani 1 1 d . . . . .
N33 N 0.17892(9) 0.22327(10) 0.47094(15) 0.0196(5) Uani 1 1 d . . . . .
N38 N 0.18625(10) 0.11869(10) 0.50604(18) 0.0250(5) Uani 1 1 d . . . . .
C3 C 0.35444(11) 0.11558(11) 0.50189(19) 0.0206(6) Uani 1 1 d . . . . .
C4 C 0.40743(11) 0.09770(11) 0.5248(2) 0.0204(6) Uani 1 1 d . . . . .
C5 C 0.42223(11) 0.09680(11) 0.6140(2) 0.0204(6) Uani 1 1 d . . . . .
C6 C 0.38412(11) 0.11463(11) 0.67789(19) 0.0203(6) Uani 1 1 d . . . . .
C7 C 0.45475(12) 0.07955(13) 0.4670(2) 0.0279(7) Uani 1 1 d . . . . .
H7A H 0.4588 0.1024 0.4150 0.033 Uiso 1 1 calc R . . . .
H7B H 0.4499 0.0426 0.4478 0.033 Uiso 1 1 calc R . . . .
C8 C 0.50447(12) 0.08517(15) 0.5304(2) 0.0326(7) Uani 1 1 d . . . . .
H8A H 0.5322 0.0581 0.5175 0.039 Uiso 1 1 calc R . . . .
H8B H 0.5212 0.1204 0.5247 0.039 Uiso 1 1 calc R . . . .
C9 C 0.48078(12) 0.07725(13) 0.6246(2) 0.0275(7) Uani 1 1 d . . . . .
H9A H 0.4818 0.0398 0.6422 0.033 Uiso 1 1 calc R . . . .
H9B H 0.5007 0.0985 0.6683 0.033 Uiso 1 1 calc R . . . .
C11 C 0.33100(11) 0.11967(12) 0.4102(2) 0.0232(6) Uani 1 1 d . . . . .
C12 C 0.35212(13) 0.09225(15) 0.3371(2) 0.0328(7) Uani 1 1 d . . . . .
H12 H 0.3832 0.0706 0.3430 0.039 Uiso 1 1 calc R . . . .
C13 C 0.32618(15) 0.09755(17) 0.2552(2) 0.0404(9) Uani 1 1 d . . . . .
H13 H 0.3397 0.0793 0.2056 0.048 Uiso 1 1 calc R . . . .
C14 C 0.28059(14) 0.12964(18) 0.2476(2) 0.0419(9) Uani 1 1 d . . . . .
H14 H 0.2627 0.1337 0.1930 0.050 Uiso 1 1 calc R . . . .
C15 C 0.26163(14) 0.15601(16) 0.3233(2) 0.0366(8) Uani 1 1 d . . . . .
H15 H 0.2306 0.1778 0.3185 0.044 Uiso 1 1 calc R . . . .
C17 C 0.39335(12) 0.11876(12) 0.7758(2) 0.0224(6) Uani 1 1 d . . . . .
C18 C 0.43219(12) 0.08829(12) 0.8214(2) 0.0266(6) Uani 1 1 d . . . . .
H18 H 0.4547 0.0640 0.7913 0.032 Uiso 1 1 calc R . . . .
C19 C 0.43675(14) 0.09494(13) 0.9137(2) 0.0303(7) Uani 1 1 d . . . . .
H19 H 0.4622 0.0748 0.9461 0.036 Uiso 1 1 calc R . . . .
C20 C 0.40329(13) 0.13159(14) 0.9565(2) 0.0310(7) Uani 1 1 d . . . . .
H20 H 0.4063 0.1371 1.0177 0.037 Uiso 1 1 calc R . . . .
C21 C 0.36513(13) 0.16000(13) 0.9065(2) 0.0284(7) Uani 1 1 d . . . . .
H21 H 0.3423 0.1845 0.9354 0.034 Uiso 1 1 calc R . . . .
C23 C 0.20598(11) 0.19522(12) 0.89071(19) 0.0222(6) Uani 1 1 d . . . . .
C24 C 0.16646(11) 0.22236(13) 0.94220(19) 0.0241(6) Uani 1 1 d . . . . .
C25 C 0.12150(13) 0.20079(15) 1.0021(2) 0.0349(8) Uani 1 1 d . . . . .
H25A H 0.1368 0.1865 1.0570 0.042 Uiso 1 1 calc R . . . .
H25B H 0.1005 0.1728 0.9724 0.042 Uiso 1 1 calc R . . . .
C26 C 0.08536(19) 0.2500 1.0207(4) 0.0397(12) Uani 1 2 d S T P . .
H26A H 0.0532 0.2500 0.9820 0.048 Uiso 1 2 calc RS T P . .
H26B H 0.0729 0.2500 1.0822 0.048 Uiso 1 2 calc RS T P . .
C28 C 0.21108(13) 0.13602(13) 0.8784(2) 0.0273(6) Uani 1 1 d . . . . .
C29 C 0.18778(18) 0.09794(15) 0.9345(3) 0.0449(10) Uani 1 1 d . . . . .
H29 H 0.1675 0.1085 0.9842 0.054 Uiso 1 1 calc R . . . .
C30 C 0.1952(2) 0.04379(16) 0.9154(3) 0.0590(13) Uani 1 1 d . . . . .
H30 H 0.1796 0.0177 0.9519 0.071 Uiso 1 1 calc R . . . .
C31 C 0.2258(2) 0.02914(15) 0.8420(3) 0.0522(11) Uani 1 1 d . . . . .
H31 H 0.2309 -0.0069 0.8278 0.063 Uiso 1 1 calc R . . . .
C32 C 0.24869(15) 0.06897(13) 0.7898(2) 0.0353(8) Uani 1 1 d . . . . .
H32 H 0.2700 0.0591 0.7408 0.042 Uiso 1 1 calc R . . . .
C34 C 0.13179(11) 0.19534(12) 0.46380(19) 0.0224(6) Uani 1 1 d . . . . .
C35 C 0.08112(11) 0.22232(12) 0.4595(2) 0.0234(6) Uani 1 1 d . . . . .
C36 C 0.02289(12) 0.20065(14) 0.4593(2) 0.0317(7) Uani 1 1 d . . . . .
H36A H 0.0187 0.1719 0.5024 0.038 Uiso 1 1 calc R . . . .
H36B H 0.0127 0.1875 0.4006 0.038 Uiso 1 1 calc R . . . .
C37 C -0.01215(18) 0.2500 0.4856(4) 0.0330(11) Uani 1 2 d S T P . .
H37A H -0.0470 0.2500 0.4537 0.040 Uiso 1 2 calc RS T P . .
H37B H -0.0196 0.2500 0.5492 0.040 Uiso 1 2 calc RS T P . .
C39 C 0.13862(12) 0.13593(13) 0.4680(2) 0.0248(6) Uani 1 1 d . . . . .
C40 C 0.10053(14) 0.09996(14) 0.4346(2) 0.0352(8) Uani 1 1 d . . . . .
H40 H 0.0685 0.1123 0.4072 0.042 Uiso 1 1 calc R . . . .
C41 C 0.11040(15) 0.04542(15) 0.4423(3) 0.0468(10) Uani 1 1 d . . . . .
H41 H 0.0851 0.0207 0.4201 0.056 Uiso 1 1 calc R . . . .
C42 C 0.15821(15) 0.02808(15) 0.4834(3) 0.0443(9) Uani 1 1 d . . . . .
H42 H 0.1652 -0.0084 0.4906 0.053 Uiso 1 1 calc R . . . .
C43 C 0.19525(13) 0.06582(13) 0.5134(3) 0.0341(8) Uani 1 1 d . . . . .
H43 H 0.2279 0.0542 0.5398 0.041 Uiso 1 1 calc R . . . .
Cl6 Cl 0.28759(6) 0.2500 1.10045(9) 0.0663(5) Uani 1 2 d S T P . .
O7 O 0.3472(2) 0.2500 1.0973(5) 0.138(3) Uani 1 2 d S T P . .
O8 O 0.26916(18) 0.2012(2) 1.0568(2) 0.1076(16) Uani 1 1 d . . . . .
O9 O 0.2728(3) 0.2500 1.1901(3) 0.0794(16) Uani 1 2 d S T P . .
Cl10 Cl 0.50167(5) 0.2500 0.72294(8) 0.0331(3) Uani 1 2 d S T P . .
O11 O 0.51104(15) 0.20318(11) 0.6704(2) 0.0628(9) Uani 1 1 d . . . . .
O12 O 0.53939(15) 0.2500 0.7977(3) 0.0473(9) Uani 1 2 d S T P . .
O13 O 0.44691(16) 0.2500 0.7573(3) 0.0733(15) Uani 1 2 d S T P . .
Cl1 Cl 0.34565(4) -0.02925(3) 0.65206(6) 0.0367(2) Uani 1 1 d . . . . .
O2 O 0.33448(16) -0.08509(13) 0.6647(3) 0.0758(11) Uani 1 1 d . . . . .
O3 O 0.36240(14) -0.00550(12) 0.73402(18) 0.0566(8) Uani 1 1 d . . . . .
O4 O 0.29865(15) -0.00148(19) 0.6201(2) 0.0981(16) Uani 1 1 d . . . . .
O5 O 0.38837(12) -0.02538(12) 0.5869(2) 0.0554(8) Uani 1 1 d . . . . .
Cl14 Cl 0.04309(4) -0.03183(4) 0.67042(7) 0.0460(2) Uani 1 1 d . . . . .
O15 O 0.05210(15) -0.08610(13) 0.6501(2) 0.0695(10) Uani 1 1 d . . . . .
O16 O 0.0798(3) -0.0051(2) 0.7248(6) 0.066(3) Uani 0.551(10) 1 d . . . B 2
O17 O 0.0413(6) -0.0199(4) 0.7539(5) 0.089(5) Uani 0.449(10) 1 d . . . B 1
O18 O -0.0104(3) -0.0382(2) 0.7297(4) 0.062(2) Uani 0.551(10) 1 d . . . B 2
O19 O 0.02068(14) -0.00072(16) 0.6021(2) 0.0791(11) Uani 1 1 d . . . . .
O20 O 0.1048(3) -0.0174(4) 0.6413(9) 0.098(5) Uani 0.449(10) 1 d . . . B 1
O60 O 0.0897(2) 0.16467(16) 0.2408(3) 0.1042(15) Uani 1 1 d . . . . .
H60A H 0.1115 0.1381 0.2338 0.156 Uiso 1 1 d R . . . .
H60B H 0.0651 0.1641 0.2003 0.156 Uiso 1 1 d R . . . .
O59 O 0.15711(18) 0.2500 0.2551(3) 0.0616(12) Uani 1 2 d S T P . .
H59A H 0.1804 0.2500 0.2127 0.092 Uiso 1 2 d RS T P . .
H59B H 0.1335 0.2250 0.2498 0.092 Uiso 0.5 1 d R . . . .
O58 O 0.4125(2) 0.2500 0.2615(3) 0.0902(18) Uani 1 2 d S T P . .
O52 O 0.38598(16) 0.2500 0.4355(3) 0.0812(18) Uani 1 2 d DS T P . .
H52 H 0.393(4) 0.2500 0.3801(18) 0.11(3) Uiso 1 2 d DS T P . .
C53 C 0.4355(2) 0.2500 0.4790(5) 0.0580(17) Uani 1 2 d S T P . .
H53A H 0.4611 0.2274 0.4476 0.087 Uiso 0.5 1 calc GR . . C -1
H53B H 0.4306 0.2366 0.5385 0.087 Uiso 0.5 1 calc GR . . C -1
H53C H 0.4497 0.2860 0.4815 0.087 Uiso 0.5 1 calc GR . . C -1
O57 O 0.4785(2) 0.1634(2) 0.2778(3) 0.1231(18) Uani 1 1 d . . . . .
H57A H 0.4549 0.1876 0.2901 0.185 Uiso 1 1 d R . . . .
H57B H 0.4619 0.1355 0.2586 0.185 Uiso 1 1 d R . . . .
O50 O 0.12368(10) 0.16901(10) 0.6938(2) 0.0539(8) Uani 1 1 d . . . . .
H50 H 0.0987 0.1902 0.7055 0.081 Uiso 1 1 calc GR . . . .
C51 C 0.10409(16) 0.11539(16) 0.7041(3) 0.0477(10) Uani 1 1 d . . . . .
H51A H 0.0703 0.1111 0.6713 0.072 Uiso 1 1 calc GR . . . .
H51B H 0.0975 0.1083 0.7662 0.072 Uiso 1 1 calc GR . . . .
H51C H 0.1313 0.0907 0.6817 0.072 Uiso 1 1 calc GR . . . .


_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 O54 2.129(2) . ?
Zn1 O56 2.0463(15) . ?
Zn1 N1 2.158(2) . ?
Zn1 N16 2.131(2) . ?
Zn1 N22 2.144(2) . ?
Zn1 N27 2.137(3) . ?
Zn2 O54 2.060(2) . ?
Zn2 O55 2.1737(15) . ?
Zn2 N2 2.163(2) . ?
Zn2 N10 2.114(2) . ?
Zn2 N33 2.172(2) . ?
Zn2 N38 2.118(3) . ?
O54 H54 0.828(18) . ?
O54 H54A 0.85(2) . ?
O55 Zn2 2.1737(15) 8_565 ?
O55 H55A 0.849(19) . ?
O55 H55B 0.851(19) . ?
O56 Zn1 2.0464(15) 8_565 ?
O56 H56 0.830(19) . ?
N1 N2 1.319(3) . ?
N1 C6 1.342(4) . ?
N2 C3 1.340(4) . ?
N10 C11 1.346(4) . ?
N10 C15 1.333(4) . ?
N16 C17 1.351(4) . ?
N16 C21 1.337(4) . ?
N22 N22 1.330(5) 8_565 ?
N22 C23 1.330(4) . ?
N27 C28 1.348(4) . ?
N27 C32 1.336(4) . ?
N33 N33 1.331(5) 8_565 ?
N33 C34 1.340(4) . ?
N38 C39 1.356(4) . ?
N38 C43 1.338(4) . ?
C3 C4 1.400(4) . ?
C3 C11 1.491(4) . ?
C4 C5 1.384(4) . ?
C4 C7 1.506(4) . ?
C5 C6 1.401(4) . ?
C5 C9 1.507(4) . ?
C6 C17 1.487(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.540(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.536(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.388(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(5) . ?
C15 H15 0.9300 . ?
C17 C18 1.388(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.398(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(4) . ?
C21 H21 0.9300 . ?
C23 C24 1.402(4) . ?
C23 C28 1.490(4) . ?
C24 C24 1.376(6) 8_565 ?
C24 C25 1.510(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.531(4) . ?
C26 C25 1.531(4) 8_565 ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C28 C29 1.387(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.390(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.375(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(5) . ?
C32 H32 0.9300 . ?
C34 C35 1.400(4) . ?
C34 C39 1.489(4) . ?
C35 C35 1.378(6) 8_565 ?
C35 C36 1.509(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.544(4) . ?
C37 C36 1.544(4) 8_565 ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C39 C40 1.379(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.383(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.380(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.374(5) . ?
C43 H43 0.9300 . ?
Cl6 O7 1.444(6) . ?
Cl6 O8 1.450(5) . ?
Cl6 O8 1.450(5) 8_565 ?
Cl6 O9 1.391(4) . ?
Cl10 O11 1.424(3) 8_565 ?
Cl10 O11 1.424(3) . ?
Cl10 O12 1.445(4) . ?
Cl10 O13 1.422(4) . ?
Cl1 O2 1.428(3) . ?
Cl1 O3 1.422(3) . ?
Cl1 O4 1.415(3) . ?
Cl1 O5 1.426(3) . ?
Cl14 O15 1.402(3) . ?
Cl14 O16 1.378(6) . ?
Cl14 O17 1.287(7) . ?
Cl14 O18 1.578(5) . ?
Cl14 O19 1.393(3) . ?
Cl14 O20 1.598(8) . ?
O60 H60A 0.8504 . ?
O60 H60B 0.8500 . ?
O59 H59A 0.8496 . ?
O59 H59B 0.8496 . ?
O52 H52 0.85(2) . ?
O52 C53 1.364(7) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
O57 H57A 0.8499 . ?
O57 H57B 0.8506 . ?
O50 H50 0.8200 . ?
O50 C51 1.425(4) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 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
O54 Zn1 N1 92.34(8) . . ?
O54 Zn1 N16 168.22(9) . . ?
O54 Zn1 N22 88.95(8) . . ?
O54 Zn1 N27 92.57(9) . . ?
O56 Zn1 O54 84.43(9) . . ?
O56 Zn1 N1 91.50(9) . . ?
O56 Zn1 N16 96.35(10) . . ?
O56 Zn1 N22 94.77(9) . . ?
O56 Zn1 N27 169.34(9) . . ?
N16 Zn1 N1 75.90(9) . . ?
N16 Zn1 N22 102.67(9) . . ?
N16 Zn1 N27 88.69(10) . . ?
N22 Zn1 N1 173.69(9) . . ?
N27 Zn1 N1 98.85(9) . . ?
N27 Zn1 N22 74.91(9) . . ?
O54 Zn2 O55 82.00(9) . . ?
O54 Zn2 N2 93.27(8) . . ?
O54 Zn2 N10 168.31(9) . . ?
O54 Zn2 N33 89.69(8) . . ?
O54 Zn2 N38 96.70(9) . . ?
N2 Zn2 O55 88.01(9) . . ?
N2 Zn2 N33 176.78(9) . . ?
N10 Zn2 O55 93.74(10) . . ?
N10 Zn2 N2 75.64(9) . . ?
N10 Zn2 N33 101.33(9) . . ?
N10 Zn2 N38 89.73(10) . . ?
N33 Zn2 O55 91.13(9) . . ?
N38 Zn2 O55 167.75(9) . . ?
N38 Zn2 N2 104.23(9) . . ?
N38 Zn2 N33 76.67(9) . . ?
Zn1 O54 H54 110(2) . . ?
Zn1 O54 H54A 97(4) . . ?
Zn2 O54 Zn1 112.66(9) . . ?
Zn2 O54 H54 118(2) . . ?
Zn2 O54 H54A 112(4) . . ?
H54 O54 H54A 106(5) . . ?
Zn2 O55 Zn2 111.87(12) 8_565 . ?
Zn2 O55 H55A 110.8(16) 8_565 . ?
Zn2 O55 H55A 110.8(16) . . ?
Zn2 O55 H55B 104.2(17) . . ?
Zn2 O55 H55B 104.2(17) 8_565 . ?
H55A O55 H55B 115(5) . . ?
Zn1 O56 Zn1 111.61(12) . 8_565 ?
Zn1 O56 H56 109.8(17) 8_565 . ?
Zn1 O56 H56 109.8(17) . . ?
N2 N1 Zn1 119.56(17) . . ?
N2 N1 C6 122.1(2) . . ?
C6 N1 Zn1 115.81(19) . . ?
N1 N2 Zn2 120.54(17) . . ?
N1 N2 C3 121.6(2) . . ?
C3 N2 Zn2 116.39(19) . . ?
C11 N10 Zn2 117.2(2) . . ?
C15 N10 Zn2 122.4(2) . . ?
C15 N10 C11 119.0(3) . . ?
C17 N16 Zn1 116.33(19) . . ?
C21 N16 Zn1 123.3(2) . . ?
C21 N16 C17 118.9(3) . . ?
N22 N22 Zn1 118.62(6) 8_565 . ?
C23 N22 Zn1 118.10(19) . . ?
C23 N22 N22 121.66(17) . 8_565 ?
C28 N27 Zn1 116.9(2) . . ?
C32 N27 Zn1 122.1(2) . . ?
C32 N27 C28 119.5(3) . . ?
N33 N33 Zn2 121.51(6) 8_565 . ?
N33 N33 C34 121.23(16) 8_565 . ?
C34 N33 Zn2 114.69(19) . . ?
C39 N38 Zn2 115.7(2) . . ?
C43 N38 Zn2 123.8(2) . . ?
C43 N38 C39 118.9(3) . . ?
N2 C3 C4 119.6(3) . . ?
N2 C3 C11 113.7(2) . . ?
C4 C3 C11 126.6(3) . . ?
C3 C4 C7 130.6(3) . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 C7 110.7(2) . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 C9 110.5(3) . . ?
C6 C5 C9 130.5(3) . . ?
N1 C6 C5 119.1(3) . . ?
N1 C6 C17 114.2(2) . . ?
C5 C6 C17 126.6(3) . . ?
C4 C7 H7A 111.3 . . ?
C4 C7 H7B 111.3 . . ?
C4 C7 C8 102.2(2) . . ?
H7A C7 H7B 109.2 . . ?
C8 C7 H7A 111.3 . . ?
C8 C7 H7B 111.3 . . ?
C7 C8 H8A 110.7 . . ?
C7 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C9 C8 C7 105.3(2) . . ?
C9 C8 H8A 110.7 . . ?
C9 C8 H8B 110.7 . . ?
C5 C9 C8 102.3(2) . . ?
C5 C9 H9A 111.3 . . ?
C5 C9 H9B 111.3 . . ?
C8 C9 H9A 111.3 . . ?
C8 C9 H9B 111.3 . . ?
H9A C9 H9B 109.2 . . ?
N10 C11 C3 115.1(2) . . ?
N10 C11 C12 121.2(3) . . ?
C12 C11 C3 123.6(3) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.4(3) . . ?
C15 C14 H14 120.8 . . ?
N10 C15 C14 122.7(3) . . ?
N10 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
N16 C17 C6 114.8(2) . . ?
N16 C17 C18 121.8(3) . . ?
C18 C17 C6 123.4(3) . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.5(3) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.6(3) . . ?
C21 C20 H20 120.7 . . ?
N16 C21 C20 122.7(3) . . ?
N16 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
N22 C23 C24 119.5(3) . . ?
N22 C23 C28 113.5(3) . . ?
C24 C23 C28 126.9(3) . . ?
C23 C24 C25 130.4(3) . . ?
C24 C24 C23 118.79(17) 8_565 . ?
C24 C24 C25 110.83(19) 8_565 . ?
C24 C25 H25A 111.0 . . ?
C24 C25 H25B 111.0 . . ?
C24 C25 C26 103.6(3) . . ?
H25A C25 H25B 109.0 . . ?
C26 C25 H25A 111.0 . . ?
C26 C25 H25B 111.0 . . ?
C25 C26 C25 106.3(4) 8_565 . ?
C25 C26 H26A 110.5 . . ?
C25 C26 H26A 110.5 8_565 . ?
C25 C26 H26B 110.5 . . ?
C25 C26 H26B 110.5 8_565 . ?
H26A C26 H26B 108.7 . . ?
N27 C28 C23 114.5(3) . . ?
N27 C28 C29 120.9(3) . . ?
C29 C28 C23 124.5(3) . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.0(3) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(4) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 120.7 . . ?
C30 C31 C32 118.7(3) . . ?
C32 C31 H31 120.7 . . ?
N27 C32 C31 122.4(3) . . ?
N27 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
N33 C34 C35 120.1(3) . . ?
N33 C34 C39 114.7(2) . . ?
C35 C34 C39 125.1(3) . . ?
C34 C35 C36 130.3(3) . . ?
C35 C35 C34 118.66(18) 8_565 . ?
C35 C35 C36 110.94(17) 8_565 . ?
C35 C36 H36A 111.1 . . ?
C35 C36 H36B 111.1 . . ?
C35 C36 C37 103.2(3) . . ?
H36A C36 H36B 109.1 . . ?
C37 C36 H36A 111.1 . . ?
C37 C36 H36B 111.1 . . ?
C36 C37 C36 105.4(4) 8_565 . ?
C36 C37 H37A 110.7 . . ?
C36 C37 H37A 110.7 8_565 . ?
C36 C37 H37B 110.7 8_565 . ?
C36 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
N38 C39 C34 115.2(3) . . ?
N38 C39 C40 121.0(3) . . ?
C40 C39 C34 123.7(3) . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.4(3) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.3(3) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 120.7 . . ?
C43 C42 C41 118.6(3) . . ?
C43 C42 H42 120.7 . . ?
N38 C43 C42 122.6(3) . . ?
N38 C43 H43 118.7 . . ?
C42 C43 H43 118.7 . . ?
O7 Cl6 O8 107.0(2) . . ?
O7 Cl6 O8 107.0(2) . 8_565 ?
O8 Cl6 O8 113.8(4) . 8_565 ?
O9 Cl6 O7 106.8(4) . . ?
O9 Cl6 O8 110.9(2) . . ?
O9 Cl6 O8 110.9(2) . 8_565 ?
O11 Cl10 O11 109.8(3) . 8_565 ?
O11 Cl10 O12 109.13(16) 8_565 . ?
O11 Cl10 O12 109.13(16) . . ?
O13 Cl10 O11 110.39(18) . . ?
O13 Cl10 O11 110.39(18) . 8_565 ?
O13 Cl10 O12 108.0(3) . . ?
O3 Cl1 O2 110.1(2) . . ?
O3 Cl1 O5 110.92(19) . . ?
O4 Cl1 O2 111.6(3) . . ?
O4 Cl1 O3 108.6(2) . . ?
O4 Cl1 O5 108.5(2) . . ?
O5 Cl1 O2 107.1(2) . . ?
O15 Cl14 O18 98.8(3) . . ?
O15 Cl14 O20 90.7(4) . . ?
O16 Cl14 O15 119.6(3) . . ?
O16 Cl14 O18 104.2(5) . . ?
O16 Cl14 O19 114.7(3) . . ?
O17 Cl14 O15 116.1(5) . . ?
O17 Cl14 O19 124.9(4) . . ?
O17 Cl14 O20 104.1(8) . . ?
O19 Cl14 O15 115.9(2) . . ?
O19 Cl14 O18 98.6(3) . . ?
O19 Cl14 O20 92.2(3) . . ?
H60A O60 H60B 109.4 . . ?
H59A O59 H59B 112.1 . . ?
C53 O52 H52 108(6) . . ?
O52 C53 H53A 109.5 . . ?
O52 C53 H53B 109.5 . . ?
O52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H57A O57 H57B 109.4 . . ?
C51 O50 H50 109.5 . . ?
O50 C51 H51A 109.5 . . ?
O50 C51 H51B 109.5 . . ?
O50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O54 H54 O50 0.828(18) 1.888(19) 2.707(3) 170(4) .
O54 H54A O54 0.85(2) 1.65(2) 2.487(4) 170(6) 8_565
O55 H55A O52 0.849(19) 1.72(2) 2.550(5) 164(5) .
O55 H55B O56 0.851(19) 1.74(2) 2.583(4) 173(5) .
O56 H56 O13 0.830(19) 2.21(2) 3.036(5) 175(5) .
O60 H60A O2 0.85 2.13 2.931(6) 157.2 2_554
O60 H60B O57 0.85 2.12 2.707(8) 125.6 6_556
O59 H59A O9 0.85 2.26 2.965(7) 140.2 1_554
O59 H59B O60 0.85 1.84 2.686(5) 172.6 .
O52 H52 O58 0.85(2) 1.84(2) 2.686(7) 176(9) .
O57 H57A O58 0.85 1.91 2.694(6) 152.6 .
O57 H57B O15 0.85 2.07 2.812(6) 145.9 2_554
O50 H50 O12 0.82 2.07 2.871(4) 165.5 3_456

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 N1 N2 Zn2 -4.8(3) . . . . ?
Zn1 N1 N2 C3 160.7(2) . . . . ?
Zn1 N1 C6 C5 -160.6(2) . . . . ?
Zn1 N1 C6 C17 16.7(3) . . . . ?
Zn1 N16 C17 C6 13.1(3) . . . . ?
Zn1 N16 C17 C18 -165.2(2) . . . . ?
Zn1 N16 C21 C20 165.0(2) . . . . ?
Zn1 N22 C23 C24 -166.4(2) . . . . ?
Zn1 N22 C23 C28 11.7(3) . . . . ?
Zn1 N27 C28 C23 13.5(3) . . . . ?
Zn1 N27 C28 C29 -165.9(3) . . . . ?
Zn1 N27 C32 C31 166.4(3) . . . . ?
Zn2 N2 C3 C4 165.0(2) . . . . ?
Zn2 N2 C3 C11 -13.2(3) . . . . ?
Zn2 N10 C11 C3 -10.9(3) . . . . ?
Zn2 N10 C11 C12 167.6(2) . . . . ?
Zn2 N10 C15 C14 -166.8(3) . . . . ?
Zn2 N33 C34 C35 159.7(2) . . . . ?
Zn2 N33 C34 C39 -15.9(3) . . . . ?
Zn2 N38 C39 C34 -14.5(3) . . . . ?
Zn2 N38 C39 C40 164.4(3) . . . . ?
Zn2 N38 C43 C42 -164.9(3) . . . . ?
N1 N2 C3 C4 -1.1(4) . . . . ?
N1 N2 C3 C11 -179.3(3) . . . . ?
N1 C6 C17 N16 -19.7(4) . . . . ?
N1 C6 C17 C18 158.6(3) . . . . ?
N2 N1 C6 C5 1.2(4) . . . . ?
N2 N1 C6 C17 178.5(2) . . . . ?
N2 C3 C4 C5 1.8(4) . . . . ?
N2 C3 C4 C7 -176.2(3) . . . . ?
N2 C3 C11 N10 15.8(4) . . . . ?
N2 C3 C11 C12 -162.6(3) . . . . ?
N10 C11 C12 C13 -0.4(5) . . . . ?
N16 C17 C18 C19 -0.9(5) . . . . ?
N22 N22 C23 C24 -1.1(3) 8_565 . . . ?
N22 N22 C23 C28 177.03(17) 8_565 . . . ?
N22 C23 C24 C24 1.1(3) . . . 8_565 ?
N22 C23 C24 C25 -178.1(3) . . . . ?
N22 C23 C28 N27 -16.4(4) . . . . ?
N22 C23 C28 C29 163.0(3) . . . . ?
N27 C28 C29 C30 -1.2(6) . . . . ?
N33 N33 C34 C35 -2.4(3) 8_565 . . . ?
N33 N33 C34 C39 -178.03(17) 8_565 . . . ?
N33 C34 C35 C35 2.3(3) . . . 8_565 ?
N33 C34 C35 C36 -174.2(3) . . . . ?
N33 C34 C39 N38 20.3(4) . . . . ?
N33 C34 C39 C40 -158.5(3) . . . . ?
N38 C39 C40 C41 1.7(5) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C3 C4 C5 C9 -179.1(3) . . . . ?
C3 C4 C7 C8 160.7(3) . . . . ?
C3 C11 C12 C13 178.0(3) . . . . ?
C4 C3 C11 N10 -162.2(3) . . . . ?
C4 C3 C11 C12 19.4(5) . . . . ?
C4 C5 C6 N1 -0.4(4) . . . . ?
C4 C5 C6 C17 -177.3(3) . . . . ?
C4 C5 C9 C8 18.6(3) . . . . ?
C4 C7 C8 C9 28.3(3) . . . . ?
C5 C4 C7 C8 -17.4(3) . . . . ?
C5 C6 C17 N16 157.3(3) . . . . ?
C5 C6 C17 C18 -24.4(5) . . . . ?
C6 N1 N2 Zn2 -165.9(2) . . . . ?
C6 N1 N2 C3 -0.4(4) . . . . ?
C6 C5 C9 C8 -159.1(3) . . . . ?
C6 C17 C18 C19 -179.1(3) . . . . ?
C7 C4 C5 C6 177.3(3) . . . . ?
C7 C4 C5 C9 -0.7(3) . . . . ?
C7 C8 C9 C5 -28.7(3) . . . . ?
C9 C5 C6 N1 177.2(3) . . . . ?
C9 C5 C6 C17 0.3(5) . . . . ?
C11 N10 C15 C14 -0.3(6) . . . . ?
C11 C3 C4 C5 179.7(3) . . . . ?
C11 C3 C4 C7 1.7(5) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C12 C13 C14 C15 -0.2(6) . . . . ?
C13 C14 C15 N10 0.2(6) . . . . ?
C15 N10 C11 C3 -178.1(3) . . . . ?
C15 N10 C11 C12 0.4(5) . . . . ?
C17 N16 C21 C20 -0.9(5) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C18 C19 C20 C21 1.4(5) . . . . ?
C19 C20 C21 N16 -0.7(5) . . . . ?
C21 N16 C17 C6 180.0(3) . . . . ?
C21 N16 C17 C18 1.7(4) . . . . ?
C23 C24 C25 C26 -167.4(3) . . . . ?
C23 C28 C29 C30 179.5(4) . . . . ?
C24 C23 C28 N27 161.6(3) . . . . ?
C24 C23 C28 C29 -19.1(5) . . . . ?
C24 C24 C25 C26 13.3(3) 8_565 . . . ?
C24 C25 C26 C25 -21.0(5) . . . 8_565 ?
C28 N27 C32 C31 0.8(6) . . . . ?
C28 C23 C24 C24 -176.8(2) . . . 8_565 ?
C28 C23 C24 C25 4.0(5) . . . . ?
C28 C29 C30 C31 0.6(7) . . . . ?
C29 C30 C31 C32 0.6(8) . . . . ?
C30 C31 C32 N27 -1.3(7) . . . . ?
C32 N27 C28 C23 179.9(3) . . . . ?
C32 N27 C28 C29 0.5(5) . . . . ?
C34 C35 C36 C37 161.4(3) . . . . ?
C34 C39 C40 C41 -179.5(3) . . . . ?
C35 C34 C39 N38 -155.1(3) . . . . ?
C35 C34 C39 C40 26.1(5) . . . . ?
C35 C35 C36 C37 -15.3(3) 8_565 . . . ?
C35 C36 C37 C36 24.0(5) . . . 8_565 ?
C39 N38 C43 C42 0.3(5) . . . . ?
C39 C34 C35 C35 177.5(2) . . . 8_565 ?
C39 C34 C35 C36 1.0(5) . . . . ?
C39 C40 C41 C42 0.1(6) . . . . ?
C40 C41 C42 C43 -1.6(6) . . . . ?
C41 C42 C43 N38 1.4(6) . . . . ?
C43 N38 C39 C34 179.2(3) . . . . ?
C43 N38 C39 C40 -1.9(5) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'


#===END



_database_code_depnum_ccdc_archive 'CCDC 1001719'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4
_audit_creation_date             2014-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C72 H64 N16 O4 Zn4, 6(Cl O4), 1.25(H2 O), 5(C2 H3 N)'
_chemical_formula_sum            'C82 H81.5 Cl6 N21 O29.25 Zn4'
_chemical_formula_weight         2303.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         c17h20n6o4cl1zn1
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.7902(5)
_cell_length_b                   22.1991(4)
_cell_length_c                   27.0999(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.979(2)
_cell_angle_gamma                90
_cell_volume                     10087.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19610
_cell_measurement_temperature    285.93(10)
_cell_measurement_theta_max      73.0760
_cell_measurement_theta_min      3.0090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4696
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            57739
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.010
_diffrn_reflns_theta_min         3.027
_diffrn_ambient_temperature      285.93(10)
_diffrn_detector_area_resol_mean 21.3001
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0536717000
_diffrn_orient_matrix_UB_12      0.0200407000
_diffrn_orient_matrix_UB_13      0.0414423000
_diffrn_orient_matrix_UB_21      -0.0661621000
_diffrn_orient_matrix_UB_22      0.0171608000
_diffrn_orient_matrix_UB_23      -0.0389550000
_diffrn_orient_matrix_UB_31      -0.0343330000
_diffrn_orient_matrix_UB_32      -0.0641980000
_diffrn_orient_matrix_UB_33      0.0024582000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15288
_reflns_number_total             19796
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.775
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1431
_refine_ls_number_reflns         19796
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0776
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1656P)²+14.4458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2435
_refine_ls_wR_factor_ref         0.2633
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N102, C103, C104
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C109: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C112: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C104 \\sim C103 \\sim N102: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O43) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O38) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O44) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N111) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Same fragment restrains
{Cl16, O17, O18, O19, O20}
as
{Cl34, O35, O36, O37, O38}
{C94, C95}
as
{C103, C104}
5. Others
 Sof(O24)=Sof(O25)=Sof(O27)=1-FVAR(1)
 Sof(O22)=Sof(O23)=Sof(O26)=FVAR(1)
 Sof(N93)=Sof(C94)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=1-FVAR(2)
 Sof(N102)=Sof(C103)=Sof(C104)=Sof(H10G)=Sof(H10H)=Sof(H10I)=FVAR(2)
 Sof(H50C)=Sof(H50D)=Sof(H52C)=Sof(H52D)=Sof(C52A)=Sof(H52E)=Sof(H52F)=1-FVAR(3)
 Sof(H50A)=Sof(H50B)=Sof(C51A)=Sof(H51A)=Sof(H51B)=Sof(H52A)=Sof(H52B)=FVAR(3)
 Fixed Sof: Cl34(0.25) O35(0.25) O36(0.25) O37(0.25) O38(0.25) Cl29(0.75)
 O30(0.75) O31(0.75) O32(0.75) O33(0.75) O44(0.25) N108(0.5) C109(0.5)
 C110(0.5) H11A(0.5) H11B(0.5) H11C(0.5) N105(0.75) C106(0.75) C107(0.75)
 H10A(0.75) H10B(0.75) H10C(0.75) N111(0.75) C112(0.75) C113(0.75) H11D(0.75)
 H11E(0.75) H11F(0.75)
6.a Riding coordinates:
 C104(H10G,H10H,H10I)
6.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C27(H27A,H27B), C28(H28A,
 H28B), C29(H29A,H29B), C30(H30A,H30B), C49(H49A,H49B), C50(H50A,H50B),
 C50(H50C,H50D), C51A(H51A,H51B), C52(H52A,H52B), C52(H52C,H52D), C52A(H52E,
 H52F), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B)
6.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21),
 C22(H22), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41), C42(H42), C43(H43),
  C44(H44), C57(H57), C58(H58), C59(H59), C60(H60), C63(H63), C64(H64),
 C65(H65), C66(H66), C79(H79), C80(H80), C81(H81), C82(H82), C85(H85), C86(H86),
  C87(H87), C88(H88)
6.d Idealised Me refined with riding coordinates:
 C95(H95A,H95B,H95C)
6.e Idealised Me refined as rotating group:
 C110(H11A,H11B,H11C), C107(H10A,H10B,H10C), C98(H98A,H98B,H98C), C113(H11D,
 H11E,H11F), C101(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.42108(4) 0.94133(3) 0.68295(2) 0.04454(17) Uani 1 1 d . . . . .
Zn2 Zn 0.53380(4) 0.94947(3) 0.79590(2) 0.04181(17) Uani 1 1 d . . . . .
Zn3 Zn 0.53323(4) 0.79125(3) 0.80110(2) 0.04191(17) Uani 1 1 d . . . . .
Zn4 Zn 0.42537(4) 0.78635(3) 0.68731(2) 0.04812(18) Uani 1 1 d . . . . .
O39 O 0.57265(19) 0.86818(12) 0.76053(11) 0.0409(6) Uani 1 1 d . . . . .
O40 O 0.42558(19) 0.92382(13) 0.76112(11) 0.0423(6) Uani 1 1 d . . . . .
O41 O 0.4879(2) 0.86459(13) 0.68004(11) 0.0454(7) Uani 1 1 d . . . . .
O42 O 0.42615(19) 0.80997(13) 0.76303(11) 0.0441(7) Uani 1 1 d . . . . .
N1 N 0.5287(2) 0.99932(16) 0.69164(13) 0.0435(8) Uani 1 1 d . . . . .
N2 N 0.5741(2) 0.99734(15) 0.73343(13) 0.0415(8) Uani 1 1 d . . . . .
N11 N 0.4387(3) 0.97704(18) 0.61157(14) 0.0508(9) Uani 1 1 d . . . . .
N17 N 0.6535(2) 0.97189(16) 0.81663(13) 0.0442(8) Uani 1 1 d . . . . .
N23 N 0.5329(3) 0.73022(16) 0.70069(13) 0.0466(9) Uani 1 1 d . . . . .
N24 N 0.5764(2) 0.73615(16) 0.74277(13) 0.0441(8) Uani 1 1 d . . . . .
N33 N 0.4477(3) 0.74470(19) 0.61717(15) 0.0610(11) Uani 1 1 d . . . . .
N39 N 0.6533(2) 0.77018(17) 0.82524(13) 0.0464(9) Uani 1 1 d . . . . .
N45 N 0.3095(2) 0.89250(16) 0.67152(14) 0.0462(8) Uani 1 1 d . . . . .
N46 N 0.3119(3) 0.83254(17) 0.67010(14) 0.0472(9) Uani 1 1 d . . . . .
N55 N 0.3298(3) 1.00583(16) 0.69237(14) 0.0473(9) Uani 1 1 d . . . . .
N61 N 0.3348(3) 0.71872(18) 0.69240(16) 0.0547(10) Uani 1 1 d . . . . .
N67 N 0.5040(2) 0.90586(17) 0.86267(13) 0.0422(8) Uani 1 1 d . . . . .
N68 N 0.5046(2) 0.84564(17) 0.86487(13) 0.0437(8) Uani 1 1 d . . . . .
N77 N 0.4912(2) 1.01948(17) 0.84000(14) 0.0456(8) Uani 1 1 d . . . . .
N83 N 0.4924(3) 0.72812(18) 0.85235(15) 0.0498(9) Uani 1 1 d . . . . .
C3 C 0.6516(3) 1.00932(19) 0.73348(17) 0.0449(10) Uani 1 1 d . . . . .
C4 C 0.6897(3) 1.0213(2) 0.68931(18) 0.0511(11) Uani 1 1 d . . . . .
C5 C 0.7794(4) 1.0196(3) 0.6871(2) 0.0676(15) Uani 1 1 d . . . . .
H5A H 0.8010 0.9908 0.7111 0.081 Uiso 1 1 calc R . . . .
H5B H 0.8010 1.0589 0.6958 0.081 Uiso 1 1 calc R . . . .
C6 C 0.8052(4) 1.0023(4) 0.6360(2) 0.090(2) Uani 1 1 d . . . . .
H6A H 0.7885 0.9614 0.6281 0.108 Uiso 1 1 calc R . . . .
H6B H 0.8628 1.0044 0.6350 0.108 Uiso 1 1 calc R . . . .
C7 C 0.7662(5) 1.0462(4) 0.5985(2) 0.098(3) Uani 1 1 d . . . . .
H7A H 0.7843 1.0867 0.6064 0.118 Uiso 1 1 calc R . . . .
H7B H 0.7830 1.0363 0.5658 0.118 Uiso 1 1 calc R . . . .
C8 C 0.6772(4) 1.0442(3) 0.5985(2) 0.0714(17) Uani 1 1 d . . . . .
H8A H 0.6584 1.0149 0.5740 0.086 Uiso 1 1 calc R . . . .
H8B H 0.6569 1.0832 0.5878 0.086 Uiso 1 1 calc R . . . .
C9 C 0.6413(3) 1.0288(2) 0.64659(18) 0.0545(12) Uani 1 1 d . . . . .
C10 C 0.5593(3) 1.01697(19) 0.64955(16) 0.0481(11) Uani 1 1 d . . . . .
C12 C 0.4976(3) 1.0171(2) 0.60741(17) 0.0516(11) Uani 1 1 d . . . . .
C13 C 0.4989(4) 1.0562(3) 0.5678(2) 0.0701(16) Uani 1 1 d . . . . .
H13 H 0.5400 1.0840 0.5657 0.084 Uiso 1 1 calc R . . . .
C14 C 0.4381(5) 1.0535(4) 0.5310(2) 0.083(2) Uani 1 1 d . . . . .
H14 H 0.4368 1.0803 0.5046 0.100 Uiso 1 1 calc R . . . .
C15 C 0.3801(4) 1.0104(3) 0.5346(2) 0.0756(17) Uani 1 1 d . . . . .
H15 H 0.3406 1.0061 0.5095 0.091 Uiso 1 1 calc R . . . .
C16 C 0.3806(4) 0.9734(3) 0.5758(2) 0.0645(14) Uani 1 1 d . . . . .
H16 H 0.3398 0.9455 0.5787 0.077 Uiso 1 1 calc R . . . .
C18 C 0.6935(3) 1.00543(19) 0.78425(16) 0.0444(10) Uani 1 1 d . . . . .
C19 C 0.7639(3) 1.0335(2) 0.79795(18) 0.0518(11) Uani 1 1 d . . . . .
H19 H 0.7888 1.0581 0.7756 0.062 Uiso 1 1 calc R . . . .
C20 C 0.7979(4) 1.0252(2) 0.8451(2) 0.0578(12) Uani 1 1 d . . . . .
H20 H 0.8463 1.0433 0.8546 0.069 Uiso 1 1 calc R . . . .
C21 C 0.7589(3) 0.9896(3) 0.87773(19) 0.0567(12) Uani 1 1 d . . . . .
H21 H 0.7808 0.9827 0.9095 0.068 Uiso 1 1 calc R . . . .
C22 C 0.6866(3) 0.9642(2) 0.86252(17) 0.0512(11) Uani 1 1 d . . . . .
H22 H 0.6597 0.9409 0.8848 0.061 Uiso 1 1 calc R . . . .
C25 C 0.6539(3) 0.7230(2) 0.74571(17) 0.0485(11) Uani 1 1 d . . . . .
C26 C 0.6942(4) 0.7072(2) 0.70324(19) 0.0572(13) Uani 1 1 d . . . . .
C27 C 0.7847(4) 0.7080(3) 0.7040(2) 0.0687(16) Uani 1 1 d . . . . .
H27A H 0.8050 0.6684 0.7133 0.082 Uiso 1 1 calc R . . . .
H27B H 0.8049 0.7366 0.7287 0.082 Uiso 1 1 calc R . . . .
C28 C 0.8141(5) 0.7252(3) 0.6539(2) 0.0787(19) Uani 1 1 d . . . . .
H28A H 0.7972 0.7659 0.6454 0.094 Uiso 1 1 calc R . . . .
H28B H 0.8719 0.7239 0.6548 0.094 Uiso 1 1 calc R . . . .
C29 C 0.7805(5) 0.6821(3) 0.6162(3) 0.092(2) Uani 1 1 d . . . . .
H29A H 0.7995 0.6419 0.6244 0.111 Uiso 1 1 calc R . . . .
H29B H 0.7996 0.6927 0.5842 0.111 Uiso 1 1 calc R . . . .
C30 C 0.6878(4) 0.6818(3) 0.6128(2) 0.0732(18) Uani 1 1 d . . . . .
H30A H 0.6696 0.7099 0.5873 0.088 Uiso 1 1 calc R . . . .
H30B H 0.6699 0.6420 0.6025 0.088 Uiso 1 1 calc R . . . .
C31 C 0.6492(4) 0.6977(2) 0.65959(18) 0.0573(13) Uani 1 1 d . . . . .
C32 C 0.5662(4) 0.7087(2) 0.66062(18) 0.0572(13) Uani 1 1 d . . . . .
C34 C 0.5065(4) 0.7033(2) 0.61764(18) 0.0600(14) Uani 1 1 d . . . . .
C35 C 0.5076(5) 0.6576(3) 0.5826(2) 0.0751(18) Uani 1 1 d . . . . .
H35 H 0.5484 0.6292 0.5834 0.090 Uiso 1 1 calc R . . . .
C36 C 0.4460(5) 0.6553(3) 0.5460(2) 0.086(2) Uani 1 1 d . . . . .
H36 H 0.4443 0.6244 0.5229 0.103 Uiso 1 1 calc R . . . .
C37 C 0.3883(5) 0.6984(3) 0.5444(2) 0.086(2) Uani 1 1 d . . . . .
H37 H 0.3480 0.6981 0.5195 0.103 Uiso 1 1 calc R . . . .
C38 C 0.3905(5) 0.7431(3) 0.5806(2) 0.0739(17) Uani 1 1 d . . . . .
H38 H 0.3513 0.7727 0.5793 0.089 Uiso 1 1 calc R . . . .
C40 C 0.6924(3) 0.7310(2) 0.79662(17) 0.0504(11) Uani 1 1 d . . . . .
C41 C 0.7587(4) 0.7002(3) 0.8138(2) 0.0624(14) Uani 1 1 d . . . . .
H41 H 0.7817 0.6711 0.7944 0.075 Uiso 1 1 calc R . . . .
C42 C 0.7912(4) 0.7132(3) 0.8611(2) 0.080(2) Uani 1 1 d . . . . .
H42 H 0.8374 0.6939 0.8731 0.096 Uiso 1 1 calc R . . . .
C43 C 0.7544(4) 0.7544(3) 0.8895(2) 0.0699(16) Uani 1 1 d . . . . .
H43 H 0.7754 0.7639 0.9210 0.084 Uiso 1 1 calc R . . . .
C44 C 0.6851(3) 0.7819(3) 0.87056(18) 0.0571(12) Uani 1 1 d . . . . .
H44 H 0.6597 0.8096 0.8901 0.069 Uiso 1 1 calc R . . . .
C47 C 0.2466(3) 0.8009(2) 0.6756(2) 0.0552(12) Uani 1 1 d . . . . .
C48 C 0.1722(4) 0.8282(2) 0.6836(3) 0.0719(17) Uani 1 1 d . . . . .
C49 C 0.0976(5) 0.7906(3) 0.6938(4) 0.111(3) Uani 1 1 d . . . . .
H49A H 0.0766 0.7728 0.6632 0.134 Uiso 1 1 calc R . . . .
H49B H 0.1128 0.7581 0.7163 0.134 Uiso 1 1 calc R . . . .
C50 C 0.0338(7) 0.8274(4) 0.7157(7) 0.177(7) Uani 1 1 d . . . . .
H50A H -0.0071 0.8341 0.6897 0.213 Uiso 0.55(2) 1 calc R . P A 1
H50B H 0.0100 0.8024 0.7404 0.213 Uiso 0.55(2) 1 calc R . P A 1
H50C H 0.0508 0.8375 0.7495 0.213 Uiso 0.45(2) 1 calc R . P A 2
H50D H -0.0140 0.8030 0.7169 0.213 Uiso 0.45(2) 1 calc R . P A 2
C51A C 0.0485(10) 0.8773(6) 0.7355(9) 0.107(8) Uani 0.55(2) 1 d . . P A 1
H51A H 0.0832 0.8719 0.7649 0.128 Uiso 0.55(2) 1 calc R . P A 1
H51B H -0.0007 0.8958 0.7452 0.128 Uiso 0.55(2) 1 calc R . P A 1
C52 C 0.0933(5) 0.9226(3) 0.6951(5) 0.137(5) Uani 1 1 d . . . . .
H52A H 0.0603 0.9272 0.6649 0.165 Uiso 0.55(2) 1 calc R . P A 1
H52B H 0.1035 0.9621 0.7094 0.165 Uiso 0.55(2) 1 calc R . P A 1
H52C H 0.0885 0.9575 0.6736 0.165 Uiso 0.45(2) 1 calc R . P A 2
H52D H 0.0973 0.9374 0.7289 0.165 Uiso 0.45(2) 1 calc R . P A 2
C52A C 0.0134(9) 0.8848(6) 0.6881(6) 0.066(5) Uani 0.45(2) 1 d . . P A 2
H52E H -0.0309 0.9054 0.7023 0.080 Uiso 0.45(2) 1 calc R . P A 2
H52F H 0.0001 0.8768 0.6535 0.080 Uiso 0.45(2) 1 calc R . P A 2
C53 C 0.1704(4) 0.8910(3) 0.6851(3) 0.0704(17) Uani 1 1 d . . . . .
C54 C 0.2420(3) 0.9215(2) 0.67837(19) 0.0504(11) Uani 1 1 d . . . . .
C56 C 0.2535(3) 0.9892(2) 0.68194(18) 0.0478(10) Uani 1 1 d . . . . .
C57 C 0.1945(4) 1.0315(2) 0.6763(3) 0.0666(15) Uani 1 1 d . . . . .
H57 H 0.1425 1.0198 0.6675 0.080 Uiso 1 1 calc R . . . .
C58 C 0.2126(4) 1.0915(3) 0.6837(3) 0.0734(17) Uani 1 1 d . . . . .
H58 H 0.1728 1.1206 0.6802 0.088 Uiso 1 1 calc R . . . .
C59 C 0.2893(4) 1.1079(2) 0.6960(2) 0.0640(14) Uani 1 1 d . . . . .
H59 H 0.3024 1.1481 0.7020 0.077 Uiso 1 1 calc R . . . .
C60 C 0.3464(3) 1.0644(2) 0.6995(2) 0.0563(12) Uani 1 1 d . . . . .
H60 H 0.3990 1.0756 0.7071 0.068 Uiso 1 1 calc R . . . .
C62 C 0.2619(3) 0.7340(2) 0.6745(2) 0.0555(12) Uani 1 1 d . . . . .
C63 C 0.2079(4) 0.6916(2) 0.6554(2) 0.0665(15) Uani 1 1 d . . . . .
H63 H 0.1583 0.7036 0.6420 0.080 Uiso 1 1 calc R . . . .
C64 C 0.2291(4) 0.6311(2) 0.6568(3) 0.0706(16) Uani 1 1 d . . . . .
H64 H 0.1942 0.6020 0.6436 0.085 Uiso 1 1 calc R . . . .
C65 C 0.3022(4) 0.6146(2) 0.6779(2) 0.0660(15) Uani 1 1 d . . . . .
H65 H 0.3167 0.5743 0.6809 0.079 Uiso 1 1 calc R . . . .
C66 C 0.3535(4) 0.6601(2) 0.6944(2) 0.0617(13) Uani 1 1 d . . . . .
H66 H 0.4037 0.6492 0.7077 0.074 Uiso 1 1 calc R . . . .
C69 C 0.4680(3) 0.8170(2) 0.89946(16) 0.0483(10) Uani 1 1 d . . . . .
C70 C 0.4200(3) 0.8481(2) 0.93315(17) 0.0547(12) Uani 1 1 d . . . . .
C71 C 0.3637(4) 0.8148(3) 0.9645(2) 0.0680(16) Uani 1 1 d . . . . .
H71A H 0.3917 0.8026 0.9951 0.082 Uiso 1 1 calc R . . . .
H71B H 0.3452 0.7787 0.9473 0.082 Uiso 1 1 calc R . . . .
C72 C 0.2928(4) 0.8532(3) 0.9763(2) 0.0767(18) Uani 1 1 d . . . . .
H72A H 0.2585 0.8313 0.9977 0.092 Uiso 1 1 calc R . . . .
H72B H 0.2621 0.8633 0.9461 0.092 Uiso 1 1 calc R . . . .
C73 C 0.3231(5) 0.9104(3) 1.0017(2) 0.080(2) Uani 1 1 d . . . . .
H73A H 0.3541 0.9000 1.0317 0.096 Uiso 1 1 calc R . . . .
H73B H 0.2782 0.9347 1.0107 0.096 Uiso 1 1 calc R . . . .
C74 C 0.3746(4) 0.9463(3) 0.9677(2) 0.0720(18) Uani 1 1 d . . . . .
H74A H 0.3404 0.9737 0.9485 0.086 Uiso 1 1 calc R . . . .
H74B H 0.4114 0.9707 0.9881 0.086 Uiso 1 1 calc R . . . .
C75 C 0.4221(3) 0.9102(2) 0.93271(17) 0.0546(12) Uani 1 1 d . . . . .
C76 C 0.4666(3) 0.9384(2) 0.89612(16) 0.0473(10) Uani 1 1 d . . . . .
C78 C 0.4742(3) 1.0046(2) 0.88671(17) 0.0487(10) Uani 1 1 d . . . . .
C79 C 0.4682(4) 1.0493(2) 0.9222(2) 0.0618(14) Uani 1 1 d . . . . .
H79 H 0.4582 1.0392 0.9546 0.074 Uiso 1 1 calc R . . . .
C80 C 0.4774(4) 1.1094(2) 0.9087(2) 0.0631(14) Uani 1 1 d . . . . .
H80 H 0.4728 1.1398 0.9321 0.076 Uiso 1 1 calc R . . . .
C81 C 0.4932(3) 1.1236(2) 0.8613(2) 0.0555(12) Uani 1 1 d . . . . .
H81 H 0.4994 1.1635 0.8517 0.067 Uiso 1 1 calc R . . . .
C82 C 0.4997(3) 1.0774(2) 0.82778(19) 0.0488(10) Uani 1 1 d . . . . .
H82 H 0.5104 1.0868 0.7954 0.059 Uiso 1 1 calc R . . . .
C84 C 0.4781(3) 0.7498(2) 0.89734(18) 0.0527(12) Uani 1 1 d . . . . .
C85 C 0.4798(4) 0.7131(3) 0.9382(2) 0.0697(17) Uani 1 1 d . . . . .
H85 H 0.4736 0.7292 0.9694 0.084 Uiso 1 1 calc R . . . .
C86 C 0.4908(5) 0.6516(3) 0.9323(3) 0.079(2) Uani 1 1 d . . . . .
H86 H 0.4911 0.6261 0.9595 0.095 Uiso 1 1 calc R . . . .
C87 C 0.5012(4) 0.6288(3) 0.8861(3) 0.0700(16) Uani 1 1 d . . . . .
H87 H 0.5072 0.5876 0.8811 0.084 Uiso 1 1 calc R . . . .
C88 C 0.5025(3) 0.6689(2) 0.8468(2) 0.0581(13) Uani 1 1 d . . . . .
H88 H 0.5107 0.6540 0.8154 0.070 Uiso 1 1 calc R . . . .
Cl21 Cl 0.25230(12) 0.94203(8) 0.82945(8) 0.0910(6) Uani 1 1 d . . . . .
O22 O 0.3021(5) 0.8905(3) 0.8438(3) 0.069(2) Uani 0.589(10) 1 d . . P B 1
O23 O 0.2723(9) 0.9849(4) 0.8746(3) 0.135(5) Uani 0.589(10) 1 d . . P B 1
O24 O 0.2450(14) 0.9085(8) 0.8692(5) 0.132(8) Uani 0.411(10) 1 d . . P B 2
O25 O 0.3061(8) 0.9772(6) 0.8185(5) 0.061(3) Uani 0.411(10) 1 d . . P B 2
O26 O 0.2899(8) 0.9752(6) 0.7940(4) 0.096(4) Uani 0.589(10) 1 d . . P B 1
O27 O 0.2493(7) 0.8878(5) 0.7863(4) 0.081(4) Uani 0.411(10) 1 d . . P B 2
O28 O 0.1751(5) 0.9517(7) 0.8194(6) 0.255(8) Uani 1 1 d . . . . .
Cl34 Cl -0.0054(3) 0.7969(3) 0.58261(19) 0.0588(13) Uani 0.25 1 d . . P C 1
O35 O 0.0655(6) 0.7663(7) 0.6011(5) 0.089(6) Uani 0.25 1 d . . P C 1
O36 O -0.0373(10) 0.8321(7) 0.6215(4) 0.150(12) Uani 0.25 1 d . . P C 1
O37 O 0.0169(8) 0.8360(5) 0.5437(4) 0.069(4) Uani 0.25 1 d . . P C 1
O38 O -0.0618(8) 0.7533(6) 0.5628(6) 0.096(9) Uani 0.25 1 d . U P C 1
Cl1 Cl 0.51969(9) 1.17767(6) 0.70394(6) 0.0680(4) Uani 1 1 d . . . . .
O2 O 0.5544(4) 1.2356(2) 0.7015(3) 0.113(2) Uani 1 1 d . . . . .
O3 O 0.5775(3) 1.13526(17) 0.72391(18) 0.0718(11) Uani 1 1 d . . . . .
O4 O 0.4935(4) 1.1573(3) 0.6556(2) 0.1059(18) Uani 1 1 d . . . . .
O5 O 0.4530(3) 1.17803(19) 0.73468(19) 0.0790(12) Uani 1 1 d . . . . .
Cl29 Cl 0.1038(2) 0.95995(18) 0.54599(13) 0.1190(10) Uani 0.75 1 d . . P D 2
O30 O 0.1859(6) 0.9508(6) 0.5660(5) 0.160(4) Uani 0.75 1 d . . P D 2
O31 O 0.0928(7) 0.9578(5) 0.4963(4) 0.156(4) Uani 0.75 1 d . . P D 2
O32 O 0.0653(10) 0.9010(8) 0.5584(7) 0.239(8) Uani 0.75 1 d . . P D 2
O33 O 0.0637(9) 1.0006(6) 0.5698(5) 0.223(8) Uani 0.75 1 d . . P D 2
Cl6 Cl 0.67299(14) 0.88074(7) 0.98976(5) 0.0883(6) Uani 1 1 d . . . . .
O7 O 0.6286(9) 0.8255(3) 0.9874(5) 0.257(8) Uani 1 1 d . . . . .
O8 O 0.6903(5) 0.8921(5) 1.03847(19) 0.161(4) Uani 1 1 d . . . . .
O9 O 0.6157(3) 0.9230(3) 0.97025(16) 0.0966(17) Uani 1 1 d . . . . .
O10 O 0.7386(4) 0.8754(3) 0.9601(2) 0.114(2) Uani 1 1 d . . . . .
Cl11 Cl 0.64498(11) 0.85880(7) 0.58797(6) 0.0759(4) Uani 1 1 d . . . . .
O12 O 0.6784(8) 0.8432(5) 0.6327(3) 0.215(5) Uani 1 1 d . . . . .
O13 O 0.5691(6) 0.8815(5) 0.5896(3) 0.192(5) Uani 1 1 d . . . . .
O14 O 0.6825(7) 0.9027(4) 0.5627(4) 0.209(6) Uani 1 1 d . . . . .
O15 O 0.6438(9) 0.8109(3) 0.5569(4) 0.235(7) Uani 1 1 d . . . . .
Cl16 Cl 0.52444(9) 0.55556(6) 0.73173(6) 0.0650(3) Uani 1 1 d . . . . .
O17 O 0.5055(3) 0.5669(3) 0.68016(17) 0.0967(16) Uani 1 1 d . . . . .
O18 O 0.4536(3) 0.5618(2) 0.75895(18) 0.0786(12) Uani 1 1 d . . . . .
O19 O 0.5817(2) 0.59968(15) 0.74837(16) 0.0660(10) Uani 1 1 d . . . . .
O20 O 0.5594(3) 0.49667(17) 0.73727(18) 0.0776(12) Uani 1 1 d . . . . .
O44 O 0.229(2) 0.8615(14) 0.5654(13) 0.141(10) Uani 0.25 1 d . U P E 2
O43 O 0.2460(8) 0.6668(8) 0.9470(5) 0.252(7) Uani 1 1 d . U . . .
N93 N 0.8527(9) 0.8684(4) 0.7984(6) 0.087(4) Uani 0.500(8) 1 d . . P F 2
C94 C 0.8993(8) 0.8805(6) 0.8240(6) 0.076(4) Uani 0.500(8) 1 d . . P F 2
C95 C 0.9668(11) 0.9028(9) 0.8554(7) 0.121(7) Uani 0.500(8) 1 d . . P F 2
H95A H 1.0152 0.8845 0.8454 0.181 Uiso 0.500(8) 1 calc R . P F 2
H95B H 0.9588 0.8926 0.8893 0.181 Uiso 0.500(8) 1 calc R . P F 2
H95C H 0.9705 0.9457 0.8522 0.181 Uiso 0.500(8) 1 calc R . P F 2
N108 N 0.5682(10) 0.6690(6) 0.4540(5) 0.100(4) Uani 0.5 1 d . . P . .
C109 C 0.5494(9) 0.7188(7) 0.4578(5) 0.075(3) Uani 0.5 1 d . . P . .
C110 C 0.5264(10) 0.7761(5) 0.4605(6) 0.087(4) Uani 0.5 1 d . . P . .
H11A H 0.5491 0.7988 0.4345 0.130 Uiso 0.5 1 calc GR . P . .
H11B H 0.5441 0.7925 0.4919 0.130 Uiso 0.5 1 calc GR . P . .
H11C H 0.4692 0.7782 0.4569 0.130 Uiso 0.5 1 calc GR . P . .
N105 N 0.9799(9) 0.7608(6) 0.5753(4) 0.111(4) Uani 0.75 1 d . . P G 2
C106 C 0.9385(10) 0.8048(7) 0.5712(4) 0.106(4) Uani 0.75 1 d . . P G 2
C107 C 0.8902(10) 0.8549(9) 0.5656(6) 0.161(8) Uani 0.75 1 d . . P G 2
H10A H 0.8607 0.8529 0.5344 0.242 Uiso 0.75 1 calc GR . P G 2
H10B H 0.9225 0.8906 0.5669 0.242 Uiso 0.75 1 calc GR . P G 2
H10C H 0.8538 0.8559 0.5918 0.242 Uiso 0.75 1 calc GR . P G 2
N96 N 0.0942(5) 0.9673(4) 1.0382(3) 0.117(3) Uani 1 1 d . . . . .
C97 C 0.1064(6) 0.9780(4) 0.9974(3) 0.097(2) Uani 1 1 d . . . . .
C98 C 0.1193(8) 0.9922(6) 0.9461(4) 0.142(4) Uani 1 1 d . . . . .
H98A H 0.1432 0.9583 0.9307 0.214 Uiso 1 1 calc GR . . . .
H98B H 0.1541 1.0264 0.9446 0.214 Uiso 1 1 calc GR . . . .
H98C H 0.0692 1.0014 0.9291 0.214 Uiso 1 1 calc GR . . . .
N111 N 0.3381(10) 0.8438(5) 0.4871(4) 0.138(5) Uani 0.75 1 d . U P H 1
C112 C 0.2707(8) 0.8370(6) 0.4995(4) 0.097(3) Uani 0.75 1 d . U P H 1
C113 C 0.1939(9) 0.8110(8) 0.5104(7) 0.150(6) Uani 0.75 1 d . U P H 1
H11D H 0.1530 0.8278 0.4885 0.225 Uiso 0.75 1 calc GR . P H 1
H11E H 0.1824 0.8199 0.5439 0.225 Uiso 0.75 1 calc GR . P H 1
H11F H 0.1957 0.7681 0.5059 0.225 Uiso 0.75 1 calc GR . P H 1
N99 N 0.2967(5) 0.7568(3) 0.8108(4) 0.116(3) Uani 1 1 d . . . . .
C100 C 0.2424(5) 0.7659(3) 0.8310(3) 0.089(2) Uani 1 1 d . . . . .
C101 C 0.1671(6) 0.7761(5) 0.8541(4) 0.120(3) Uani 1 1 d . . . . .
H10D H 0.1255 0.7540 0.8365 0.179 Uiso 1 1 calc GR . . . .
H10E H 0.1546 0.8183 0.8532 0.179 Uiso 1 1 calc GR . . . .
H10F H 0.1717 0.7627 0.8878 0.179 Uiso 1 1 calc GR . . . .
N102 N 0.7245(5) 0.8670(4) 0.7370(5) 0.066(3) Uani 0.500(8) 1 d . U P F 1
C103 C 0.7772(10) 0.8673(8) 0.7224(9) 0.118(6) Uani 0.500(8) 1 d . U P F 1
C104 C 0.8505(11) 0.8694(10) 0.6928(11) 0.148(8) Uani 0.500(8) 1 d . U P F 1
H10G H 0.8344 0.8692 0.6582 0.221 Uiso 0.500(8) 1 d R . P F 1
H10H H 0.8808 0.9051 0.7004 0.221 Uiso 0.500(8) 1 d R . P F 1
H10I H 0.8826 0.8345 0.7004 0.221 Uiso 0.500(8) 1 d R . P F 1


_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 O40 2.151(3) . ?
Zn1 O41 2.043(3) . ?
Zn1 N1 2.221(4) . ?
Zn1 N11 2.125(4) . ?
Zn1 N45 2.173(4) . ?
Zn1 N55 2.123(4) . ?
Zn2 O39 2.160(3) . ?
Zn2 O40 2.082(3) . ?
Zn2 N2 2.139(3) . ?
Zn2 N17 2.119(4) . ?
Zn2 N67 2.134(3) . ?
Zn2 N77 2.108(4) . ?
Zn3 O39 2.154(3) . ?
Zn3 O42 2.068(3) . ?
Zn3 N24 2.154(4) . ?
Zn3 N39 2.139(4) . ?
Zn3 N68 2.182(4) . ?
Zn3 N83 2.112(4) . ?
Zn4 O41 2.044(3) . ?
Zn4 O42 2.117(3) . ?
Zn4 N23 2.207(4) . ?
Zn4 N33 2.164(4) . ?
Zn4 N46 2.192(4) . ?
Zn4 N61 2.146(4) . ?
N1 N2 1.333(5) . ?
N1 C10 1.334(6) . ?
N2 C3 1.328(6) . ?
N11 C12 1.338(7) . ?
N11 C16 1.342(7) . ?
N17 C18 1.355(6) . ?
N17 C22 1.346(6) . ?
N23 N24 1.329(6) . ?
N23 C32 1.335(6) . ?
N24 C25 1.332(6) . ?
N33 C34 1.348(7) . ?
N33 C38 1.344(8) . ?
N39 C40 1.357(6) . ?
N39 C44 1.339(7) . ?
N45 N46 1.332(5) . ?
N45 C54 1.324(6) . ?
N46 C47 1.316(7) . ?
N55 C56 1.348(7) . ?
N55 C60 1.341(6) . ?
N61 C62 1.336(7) . ?
N61 C66 1.340(6) . ?
N67 N68 1.338(5) . ?
N67 C76 1.341(6) . ?
N68 C69 1.311(6) . ?
N77 C78 1.353(6) . ?
N77 C82 1.336(6) . ?
N83 C84 1.344(6) . ?
N83 C88 1.334(6) . ?
C3 C4 1.411(6) . ?
C3 C18 1.515(7) . ?
C4 C5 1.510(8) . ?
C4 C9 1.390(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.522(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.529(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.495(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.504(7) . ?
C9 C10 1.408(8) . ?
C10 C12 1.501(7) . ?
C12 C13 1.382(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(8) . ?
C16 H16 0.9300 . ?
C18 C19 1.370(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(8) . ?
C22 H22 0.9300 . ?
C25 C26 1.409(6) . ?
C25 C40 1.503(7) . ?
C26 C27 1.518(9) . ?
C26 C31 1.386(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.519(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.489(11) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.553(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.496(6) . ?
C31 C32 1.418(8) . ?
C32 C34 1.501(8) . ?
C34 C35 1.392(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.395(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.361(11) . ?
C37 H37 0.9300 . ?
C37 C38 1.392(9) . ?
C38 H38 0.9300 . ?
C40 C41 1.368(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.396(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.364(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.390(8) . ?
C44 H44 0.9300 . ?
C47 C48 1.416(8) . ?
C47 C62 1.509(6) . ?
C48 C49 1.542(9) . ?
C48 C53 1.395(8) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.494(12) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C50 H50D 0.9700 . ?
C50 C51A 1.250(19) . ?
C50 C52A 1.508(19) . ?
C51A H51A 0.9700 . ?
C51A H51B 0.9700 . ?
C51A C52 1.690(18) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C52 H52D 0.9700 . ?
C52 C52A 1.586(16) . ?
C52 C53 1.510(9) . ?
C52A H52E 0.9700 . ?
C52A H52F 0.9700 . ?
C53 C54 1.400(8) . ?
C54 C56 1.519(6) . ?
C56 C57 1.367(7) . ?
C57 H57 0.9300 . ?
C57 C58 1.379(8) . ?
C58 H58 0.9300 . ?
C58 C59 1.363(9) . ?
C59 H59 0.9300 . ?
C59 C60 1.362(7) . ?
C60 H60 0.9300 . ?
C62 C63 1.388(8) . ?
C63 H63 0.9300 . ?
C63 C64 1.390(8) . ?
C64 H64 0.9300 . ?
C64 C65 1.376(9) . ?
C65 H65 0.9300 . ?
C65 C66 1.385(8) . ?
C66 H66 0.9300 . ?
C69 C70 1.427(6) . ?
C69 C84 1.502(7) . ?
C70 C71 1.499(7) . ?
C70 C75 1.380(7) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.511(8) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.519(11) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.522(8) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.502(7) . ?
C75 C76 1.417(7) . ?
C76 C78 1.498(7) . ?
C78 C79 1.389(7) . ?
C79 H79 0.9300 . ?
C79 C80 1.395(8) . ?
C80 H80 0.9300 . ?
C80 C81 1.364(8) . ?
C81 H81 0.9300 . ?
C81 C82 1.379(7) . ?
C82 H82 0.9300 . ?
C84 C85 1.374(7) . ?
C85 H85 0.9300 . ?
C85 C86 1.388(8) . ?
C86 H86 0.9300 . ?
C86 C87 1.371(9) . ?
C87 H87 0.9300 . ?
C87 C88 1.389(8) . ?
C88 H88 0.9300 . ?
Cl21 O22 1.458(7) . ?
Cl21 O23 1.573(10) . ?
Cl21 O24 1.322(13) . ?
Cl21 O25 1.241(15) . ?
Cl21 O26 1.388(10) . ?
Cl21 O27 1.678(11) . ?
Cl21 O28 1.328(10) . ?
Cl34 O35 1.439(5) . ?
Cl34 O36 1.438(5) . ?
Cl34 O37 1.429(5) . ?
Cl34 O38 1.438(4) . ?
Cl1 O2 1.414(5) . ?
Cl1 O3 1.438(5) . ?
Cl1 O4 1.433(6) . ?
Cl1 O5 1.431(5) . ?
Cl29 O30 1.469(11) . ?
Cl29 O31 1.350(11) . ?
Cl29 O32 1.505(14) . ?
Cl29 O33 1.315(10) . ?
Cl6 O7 1.435(10) . ?
Cl6 O8 1.361(6) . ?
Cl6 O9 1.425(5) . ?
Cl6 O10 1.402(6) . ?
Cl11 O12 1.353(7) . ?
Cl11 O13 1.374(8) . ?
Cl11 O14 1.366(8) . ?
Cl11 O15 1.356(9) . ?
Cl16 O17 1.439(5) . ?
Cl16 O18 1.438(4) . ?
Cl16 O19 1.429(4) . ?
Cl16 O20 1.437(4) . ?
N93 C94 1.054(18) . ?
C94 C95 1.467(19) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
N108 C109 1.156(18) . ?
C109 C110 1.333(19) . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
N105 C106 1.200(16) . ?
C106 C107 1.38(2) . ?
C107 H10A 0.9600 . ?
C107 H10B 0.9600 . ?
C107 H10C 0.9600 . ?
N96 C97 1.158(10) . ?
C97 C98 1.454(13) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
N111 C112 1.207(18) . ?
C112 C113 1.457(19) . ?
C113 H11D 0.9600 . ?
C113 H11E 0.9600 . ?
C113 H11F 0.9600 . ?
N99 C100 1.104(9) . ?
C100 C101 1.457(11) . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
N102 C103 0.989(15) . ?
C103 C104 1.504(17) . ?
C104 H10G 0.9599 . ?
C104 H10H 0.9600 . ?
C104 H10I 0.9601 . ?

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
O40 Zn1 N1 90.78(13) . . ?
O40 Zn1 N45 92.06(13) . . ?
O41 Zn1 O40 84.03(12) . . ?
O41 Zn1 N1 92.42(14) . . ?
O41 Zn1 N11 99.96(14) . . ?
O41 Zn1 N45 92.85(14) . . ?
O41 Zn1 N55 165.52(15) . . ?
N11 Zn1 O40 164.61(15) . . ?
N11 Zn1 N1 74.28(15) . . ?
N11 Zn1 N45 102.51(16) . . ?
N45 Zn1 N1 174.25(14) . . ?
N55 Zn1 O40 89.55(13) . . ?
N55 Zn1 N1 100.65(15) . . ?
N55 Zn1 N11 89.64(15) . . ?
N55 Zn1 N45 74.38(15) . . ?
O40 Zn2 O39 81.22(12) . . ?
O40 Zn2 N2 94.73(13) . . ?
O40 Zn2 N17 167.97(13) . . ?
O40 Zn2 N67 91.28(14) . . ?
O40 Zn2 N77 98.30(14) . . ?
N2 Zn2 O39 87.05(12) . . ?
N17 Zn2 O39 90.55(13) . . ?
N17 Zn2 N2 75.99(14) . . ?
N17 Zn2 N67 98.20(15) . . ?
N67 Zn2 O39 94.98(12) . . ?
N67 Zn2 N2 173.89(15) . . ?
N77 Zn2 O39 170.63(13) . . ?
N77 Zn2 N2 102.31(14) . . ?
N77 Zn2 N17 91.24(15) . . ?
N77 Zn2 N67 75.67(14) . . ?
O39 Zn3 N24 87.22(12) . . ?
O39 Zn3 N68 92.97(13) . . ?
O42 Zn3 O39 82.43(12) . . ?
O42 Zn3 N24 93.71(14) . . ?
O42 Zn3 N39 167.89(13) . . ?
O42 Zn3 N68 93.59(13) . . ?
O42 Zn3 N83 99.08(15) . . ?
N24 Zn3 N68 172.66(16) . . ?
N39 Zn3 O39 91.12(13) . . ?
N39 Zn3 N24 75.66(15) . . ?
N39 Zn3 N68 96.99(15) . . ?
N83 Zn3 O39 168.69(14) . . ?
N83 Zn3 N24 103.82(15) . . ?
N83 Zn3 N39 89.25(15) . . ?
N83 Zn3 N68 75.76(15) . . ?
O41 Zn4 O42 84.59(12) . . ?
O41 Zn4 N23 94.36(14) . . ?
O41 Zn4 N33 99.52(16) . . ?
O41 Zn4 N46 91.55(14) . . ?
O41 Zn4 N61 165.82(15) . . ?
O42 Zn4 N23 90.96(13) . . ?
O42 Zn4 N33 164.70(15) . . ?
O42 Zn4 N46 92.98(13) . . ?
O42 Zn4 N61 94.57(15) . . ?
N33 Zn4 N23 74.09(16) . . ?
N33 Zn4 N46 101.59(17) . . ?
N46 Zn4 N23 173.18(15) . . ?
N61 Zn4 N23 99.81(15) . . ?
N61 Zn4 N33 85.00(18) . . ?
N61 Zn4 N46 74.34(15) . . ?
Zn3 O39 Zn2 109.14(13) . . ?
Zn2 O40 Zn1 112.42(14) . . ?
Zn1 O41 Zn4 114.77(16) . . ?
Zn3 O42 Zn4 113.28(14) . . ?
N2 N1 Zn1 119.9(3) . . ?
N2 N1 C10 120.4(4) . . ?
C10 N1 Zn1 115.3(3) . . ?
N1 N2 Zn2 119.8(3) . . ?
C3 N2 Zn2 116.7(3) . . ?
C3 N2 N1 120.8(4) . . ?
C12 N11 Zn1 117.6(3) . . ?
C12 N11 C16 119.5(4) . . ?
C16 N11 Zn1 120.2(4) . . ?
C18 N17 Zn2 116.9(3) . . ?
C22 N17 Zn2 123.7(3) . . ?
C22 N17 C18 118.3(4) . . ?
N24 N23 Zn4 119.6(3) . . ?
N24 N23 C32 119.9(5) . . ?
C32 N23 Zn4 116.2(3) . . ?
N23 N24 Zn3 119.7(3) . . ?
N23 N24 C25 121.5(4) . . ?
C25 N24 Zn3 116.4(3) . . ?
C34 N33 Zn4 116.3(3) . . ?
C38 N33 Zn4 120.7(4) . . ?
C38 N33 C34 118.9(5) . . ?
C40 N39 Zn3 116.2(3) . . ?
C44 N39 Zn3 124.2(3) . . ?
C44 N39 C40 117.9(4) . . ?
N46 N45 Zn1 118.4(3) . . ?
C54 N45 Zn1 118.4(3) . . ?
C54 N45 N46 121.2(4) . . ?
N45 N46 Zn4 119.3(3) . . ?
C47 N46 Zn4 116.5(3) . . ?
C47 N46 N45 120.1(4) . . ?
C56 N55 Zn1 118.3(3) . . ?
C60 N55 Zn1 121.7(4) . . ?
C60 N55 C56 118.9(4) . . ?
C62 N61 Zn4 115.9(3) . . ?
C62 N61 C66 118.0(5) . . ?
C66 N61 Zn4 121.2(4) . . ?
N68 N67 Zn2 119.3(3) . . ?
N68 N67 C76 120.7(4) . . ?
C76 N67 Zn2 117.9(3) . . ?
N67 N68 Zn3 121.2(3) . . ?
C69 N68 Zn3 115.4(3) . . ?
C69 N68 N67 120.9(4) . . ?
C78 N77 Zn2 116.4(3) . . ?
C82 N77 Zn2 121.7(3) . . ?
C82 N77 C78 119.8(4) . . ?
C84 N83 Zn3 116.0(3) . . ?
C88 N83 Zn3 122.1(3) . . ?
C88 N83 C84 119.0(4) . . ?
N2 C3 C4 121.6(4) . . ?
N2 C3 C18 113.5(4) . . ?
C4 C3 C18 124.8(5) . . ?
C3 C4 C5 121.7(5) . . ?
C9 C4 C3 117.2(5) . . ?
C9 C4 C5 120.7(4) . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C4 C5 C6 111.9(5) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
C5 C6 C7 108.1(7) . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 H6A 110.1 . . ?
C7 C6 H6B 110.1 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 C6 112.0(5) . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C7 C8 H8A 108.1 . . ?
C7 C8 H8B 108.1 . . ?
C7 C8 C9 116.9(5) . . ?
H8A C8 H8B 107.3 . . ?
C9 C8 H8A 108.1 . . ?
C9 C8 H8B 108.1 . . ?
C4 C9 C8 120.4(5) . . ?
C4 C9 C10 117.5(4) . . ?
C10 C9 C8 122.0(5) . . ?
N1 C10 C9 121.7(5) . . ?
N1 C10 C12 111.7(4) . . ?
C9 C10 C12 126.5(4) . . ?
N11 C12 C10 114.7(4) . . ?
N11 C12 C13 121.6(5) . . ?
C13 C12 C10 123.6(5) . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(6) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.6(6) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.7(6) . . ?
C16 C15 H15 120.2 . . ?
N11 C16 C15 121.3(6) . . ?
N11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
N17 C18 C3 113.4(4) . . ?
N17 C18 C19 121.6(4) . . ?
C19 C18 C3 125.0(4) . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(5) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(5) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.9(5) . . ?
C22 C21 H21 120.6 . . ?
N17 C22 C21 122.5(5) . . ?
N17 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
N24 C25 C26 121.0(5) . . ?
N24 C25 C40 113.6(4) . . ?
C26 C25 C40 125.3(5) . . ?
C25 C26 C27 120.5(5) . . ?
C31 C26 C25 118.1(5) . . ?
C31 C26 C27 121.0(5) . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C26 C27 C28 111.2(5) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C27 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 C27 108.8(6) . . ?
C29 C28 H28A 109.9 . . ?
C29 C28 H28B 109.9 . . ?
C28 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
C28 C29 C30 112.7(5) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C29 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C31 C30 C29 115.2(6) . . ?
C31 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C26 C31 C30 121.2(6) . . ?
C26 C31 C32 116.7(4) . . ?
C32 C31 C30 121.9(5) . . ?
N23 C32 C31 122.1(5) . . ?
N23 C32 C34 111.7(5) . . ?
C31 C32 C34 126.0(4) . . ?
N33 C34 C32 114.3(4) . . ?
N33 C34 C35 121.8(6) . . ?
C35 C34 C32 123.8(5) . . ?
C34 C35 H35 120.8 . . ?
C34 C35 C36 118.4(6) . . ?
C36 C35 H35 120.8 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(6) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 119.0(7) . . ?
C38 C37 H37 120.5 . . ?
N33 C38 C37 122.1(6) . . ?
N33 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
N39 C40 C25 113.7(4) . . ?
N39 C40 C41 122.3(5) . . ?
C41 C40 C25 123.9(4) . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.8(5) . . ?
C42 C41 H41 120.6 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.4(5) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 118.8(6) . . ?
C44 C43 H43 120.6 . . ?
N39 C44 C43 122.6(5) . . ?
N39 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?
N46 C47 C48 122.5(5) . . ?
N46 C47 C62 112.3(5) . . ?
C48 C47 C62 125.2(5) . . ?
C47 C48 C49 121.9(5) . . ?
C53 C48 C47 116.9(5) . . ?
C53 C48 C49 121.1(6) . . ?
C48 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 C48 112.4(6) . . ?
C50 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
C49 C50 H50A 106.9 . . ?
C49 C50 H50B 106.9 . . ?
C49 C50 H50C 108.6 . . ?
C49 C50 H50D 108.6 . . ?
C49 C50 C52A 114.5(10) . . ?
H50A C50 H50B 106.7 . . ?
H50C C50 H50D 107.6 . . ?
C51A C50 C49 121.7(12) . . ?
C51A C50 H50A 106.9 . . ?
C51A C50 H50B 106.9 . . ?
C52A C50 H50C 108.6 . . ?
C52A C50 H50D 108.6 . . ?
C50 C51A H51A 109.8 . . ?
C50 C51A H51B 109.8 . . ?
C50 C51A C52 109.6(15) . . ?
H51A C51A H51B 108.2 . . ?
C52 C51A H51A 109.8 . . ?
C52 C51A H51B 109.8 . . ?
C51A C52 H52A 110.8 . . ?
C51A C52 H52B 110.8 . . ?
H52A C52 H52B 108.9 . . ?
H52C C52 H52D 107.2 . . ?
C52A C52 H52C 108.0 . . ?
C52A C52 H52D 108.0 . . ?
C53 C52 C51A 104.7(8) . . ?
C53 C52 H52A 110.8 . . ?
C53 C52 H52B 110.8 . . ?
C53 C52 H52C 108.0 . . ?
C53 C52 H52D 108.0 . . ?
C53 C52 C52A 117.4(7) . . ?
C50 C52A C52 102.6(12) . . ?
C50 C52A H52E 111.2 . . ?
C50 C52A H52F 111.2 . . ?
C52 C52A H52E 111.2 . . ?
C52 C52A H52F 111.2 . . ?
H52E C52A H52F 109.2 . . ?
C48 C53 C52 119.3(6) . . ?
C48 C53 C54 117.3(5) . . ?
C54 C53 C52 123.3(5) . . ?
N45 C54 C53 122.0(5) . . ?
N45 C54 C56 112.5(4) . . ?
C53 C54 C56 125.3(5) . . ?
N55 C56 C54 113.6(4) . . ?
N55 C56 C57 120.7(5) . . ?
C57 C56 C54 125.7(5) . . ?
C56 C57 H57 120.2 . . ?
C56 C57 C58 119.6(6) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 120.2 . . ?
C59 C58 C57 119.5(5) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 H59 120.7 . . ?
C60 C59 C58 118.6(5) . . ?
C60 C59 H59 120.7 . . ?
N55 C60 C59 122.6(5) . . ?
N55 C60 H60 118.7 . . ?
C59 C60 H60 118.7 . . ?
N61 C62 C47 113.4(5) . . ?
N61 C62 C63 122.1(5) . . ?
C63 C62 C47 124.4(5) . . ?
C62 C63 H63 120.6 . . ?
C62 C63 C64 118.9(6) . . ?
C64 C63 H63 120.6 . . ?
C63 C64 H64 120.3 . . ?
C65 C64 C63 119.3(6) . . ?
C65 C64 H64 120.3 . . ?
C64 C65 H65 121.1 . . ?
C64 C65 C66 117.8(5) . . ?
C66 C65 H65 121.1 . . ?
N61 C66 C65 123.7(6) . . ?
N61 C66 H66 118.2 . . ?
C65 C66 H66 118.2 . . ?
N68 C69 C70 121.6(4) . . ?
N68 C69 C84 113.3(4) . . ?
C70 C69 C84 125.0(4) . . ?
C69 C70 C71 121.3(5) . . ?
C75 C70 C69 117.5(4) . . ?
C75 C70 C71 121.0(5) . . ?
C70 C71 H71A 109.3 . . ?
C70 C71 H71B 109.3 . . ?
C70 C71 C72 111.6(5) . . ?
H71A C71 H71B 108.0 . . ?
C72 C71 H71A 109.3 . . ?
C72 C71 H71B 109.3 . . ?
C71 C72 H72A 110.0 . . ?
C71 C72 H72B 110.0 . . ?
C71 C72 C73 108.5(6) . . ?
H72A C72 H72B 108.4 . . ?
C73 C72 H72A 110.0 . . ?
C73 C72 H72B 110.0 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 C74 110.6(5) . . ?
H73A C73 H73B 108.1 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C73 C74 H74A 108.3 . . ?
C73 C74 H74B 108.3 . . ?
H74A C74 H74B 107.4 . . ?
C75 C74 C73 116.1(5) . . ?
C75 C74 H74A 108.3 . . ?
C75 C74 H74B 108.3 . . ?
C70 C75 C74 120.9(5) . . ?
C70 C75 C76 117.5(4) . . ?
C76 C75 C74 121.6(5) . . ?
N67 C76 C75 121.2(4) . . ?
N67 C76 C78 111.5(4) . . ?
C75 C76 C78 127.2(4) . . ?
N77 C78 C76 115.0(4) . . ?
N77 C78 C79 119.9(5) . . ?
C79 C78 C76 125.0(4) . . ?
C78 C79 H79 120.3 . . ?
C78 C79 C80 119.3(5) . . ?
C80 C79 H79 120.3 . . ?
C79 C80 H80 120.1 . . ?
C81 C80 C79 119.8(5) . . ?
C81 C80 H80 120.1 . . ?
C80 C81 H81 120.8 . . ?
C80 C81 C82 118.3(5) . . ?
C82 C81 H81 120.8 . . ?
N77 C82 C81 122.7(5) . . ?
N77 C82 H82 118.6 . . ?
C81 C82 H82 118.6 . . ?
N83 C84 C69 114.6(4) . . ?
N83 C84 C85 121.4(5) . . ?
C85 C84 C69 123.8(5) . . ?
C84 C85 H85 120.4 . . ?
C84 C85 C86 119.2(6) . . ?
C86 C85 H85 120.4 . . ?
C85 C86 H86 120.2 . . ?
C87 C86 C85 119.6(5) . . ?
C87 C86 H86 120.2 . . ?
C86 C87 H87 121.0 . . ?
C86 C87 C88 118.0(5) . . ?
C88 C87 H87 121.0 . . ?
N83 C88 C87 122.6(5) . . ?
N83 C88 H88 118.7 . . ?
C87 C88 H88 118.7 . . ?
O22 Cl21 O23 99.9(5) . . ?
O24 Cl21 O27 99.4(8) . . ?
O24 Cl21 O28 97.3(12) . . ?
O25 Cl21 O24 130.5(11) . . ?
O25 Cl21 O27 106.4(7) . . ?
O25 Cl21 O28 124.3(9) . . ?
O26 Cl21 O22 108.9(5) . . ?
O26 Cl21 O23 97.5(9) . . ?
O28 Cl21 O22 136.2(7) . . ?
O28 Cl21 O23 103.2(7) . . ?
O28 Cl21 O26 104.3(9) . . ?
O28 Cl21 O27 88.8(7) . . ?
O36 Cl34 O35 109.6(4) . . ?
O37 Cl34 O35 107.4(4) . . ?
O37 Cl34 O36 109.4(3) . . ?
O37 Cl34 O38 109.0(3) . . ?
O38 Cl34 O35 109.2(3) . . ?
O38 Cl34 O36 112.2(3) . . ?
O2 Cl1 O3 109.9(3) . . ?
O2 Cl1 O4 110.6(4) . . ?
O2 Cl1 O5 111.0(3) . . ?
O4 Cl1 O3 107.9(3) . . ?
O5 Cl1 O3 108.6(3) . . ?
O5 Cl1 O4 108.8(4) . . ?
O30 Cl29 O32 101.7(10) . . ?
O31 Cl29 O30 116.0(8) . . ?
O31 Cl29 O32 98.8(10) . . ?
O33 Cl29 O30 114.1(8) . . ?
O33 Cl29 O31 117.8(8) . . ?
O33 Cl29 O32 104.6(12) . . ?
O8 Cl6 O7 106.6(7) . . ?
O8 Cl6 O9 110.1(4) . . ?
O8 Cl6 O10 115.9(5) . . ?
O9 Cl6 O7 101.9(8) . . ?
O10 Cl6 O7 108.9(5) . . ?
O10 Cl6 O9 112.2(3) . . ?
O12 Cl11 O13 114.0(7) . . ?
O12 Cl11 O14 116.8(7) . . ?
O12 Cl11 O15 110.4(7) . . ?
O14 Cl11 O13 102.0(7) . . ?
O15 Cl11 O13 108.9(9) . . ?
O15 Cl11 O14 103.9(7) . . ?
O18 Cl16 O17 109.5(3) . . ?
O19 Cl16 O17 107.3(3) . . ?
O19 Cl16 O18 109.4(3) . . ?
O19 Cl16 O20 109.0(3) . . ?
O20 Cl16 O17 109.2(3) . . ?
O20 Cl16 O18 112.2(3) . . ?
N93 C94 C95 173.2(19) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N108 C109 C110 177.9(18) . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
N105 C106 C107 179(2) . . ?
C106 C107 H10A 109.5 . . ?
C106 C107 H10B 109.5 . . ?
C106 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
N96 C97 C98 178.3(11) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N111 C112 C113 163.4(16) . . ?
C112 C113 H11D 109.5 . . ?
C112 C113 H11E 109.5 . . ?
C112 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
N99 C100 C101 175.4(11) . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
C100 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
N102 C103 C104 171(3) . . ?
C103 C104 H10G 108.9 . . ?
C103 C104 H10H 110.5 . . ?
C103 C104 H10I 109.0 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 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
Zn1 N1 N2 Zn2 -9.8(4) . . . . ?
Zn1 N1 N2 C3 151.2(3) . . . . ?
Zn1 N1 C10 C9 -150.6(4) . . . . ?
Zn1 N1 C10 C12 24.8(5) . . . . ?
Zn1 N11 C12 C10 18.6(5) . . . . ?
Zn1 N11 C12 C13 -159.6(4) . . . . ?
Zn1 N11 C16 C15 160.8(5) . . . . ?
Zn1 N45 N46 Zn4 6.7(4) . . . . ?
Zn1 N45 N46 C47 163.2(4) . . . . ?
Zn1 N45 C54 C53 -162.3(5) . . . . ?
Zn1 N45 C54 C56 13.2(5) . . . . ?
Zn1 N55 C56 C54 16.1(5) . . . . ?
Zn1 N55 C56 C57 -164.9(4) . . . . ?
Zn1 N55 C60 C59 166.9(5) . . . . ?
Zn2 N2 C3 C4 158.0(3) . . . . ?
Zn2 N2 C3 C18 -19.0(5) . . . . ?
Zn2 N17 C18 C3 -13.2(5) . . . . ?
Zn2 N17 C18 C19 165.4(4) . . . . ?
Zn2 N17 C22 C21 -167.1(4) . . . . ?
Zn2 N67 N68 Zn3 -1.2(5) . . . . ?
Zn2 N67 N68 C69 -162.5(4) . . . . ?
Zn2 N67 C76 C75 159.1(4) . . . . ?
Zn2 N67 C76 C78 -17.1(5) . . . . ?
Zn2 N77 C78 C76 -16.0(6) . . . . ?
Zn2 N77 C78 C79 161.5(4) . . . . ?
Zn2 N77 C82 C81 -161.6(4) . . . . ?
Zn3 N24 C25 C26 -156.8(4) . . . . ?
Zn3 N24 C25 C40 19.3(5) . . . . ?
Zn3 N39 C40 C25 16.9(5) . . . . ?
Zn3 N39 C40 C41 -160.7(4) . . . . ?
Zn3 N39 C44 C43 162.6(5) . . . . ?
Zn3 N68 C69 C70 -156.3(4) . . . . ?
Zn3 N68 C69 C84 20.1(6) . . . . ?
Zn3 N83 C84 C69 18.6(6) . . . . ?
Zn3 N83 C84 C85 -156.1(5) . . . . ?
Zn3 N83 C88 C87 158.0(5) . . . . ?
Zn4 N23 N24 Zn3 8.3(4) . . . . ?
Zn4 N23 N24 C25 -153.4(3) . . . . ?
Zn4 N23 C32 C31 149.8(4) . . . . ?
Zn4 N23 C32 C34 -25.6(5) . . . . ?
Zn4 N33 C34 C32 -21.7(6) . . . . ?
Zn4 N33 C34 C35 154.5(5) . . . . ?
Zn4 N33 C38 C37 -153.4(6) . . . . ?
Zn4 N46 C47 C48 156.5(5) . . . . ?
Zn4 N46 C47 C62 -21.0(6) . . . . ?
Zn4 N61 C62 C47 -26.3(6) . . . . ?
Zn4 N61 C62 C63 151.5(5) . . . . ?
Zn4 N61 C66 C65 -152.6(5) . . . . ?
N1 N2 C3 C4 -3.6(6) . . . . ?
N1 N2 C3 C18 179.5(4) . . . . ?
N1 C10 C12 N11 -28.7(6) . . . . ?
N1 C10 C12 C13 149.5(5) . . . . ?
N2 N1 C10 C9 5.8(6) . . . . ?
N2 N1 C10 C12 -178.8(4) . . . . ?
N2 C3 C4 C5 -164.5(5) . . . . ?
N2 C3 C4 C9 9.3(7) . . . . ?
N2 C3 C18 N17 21.0(5) . . . . ?
N2 C3 C18 C19 -157.5(4) . . . . ?
N11 C12 C13 C14 -0.7(9) . . . . ?
N17 C18 C19 C20 3.6(7) . . . . ?
N23 N24 C25 C26 5.4(7) . . . . ?
N23 N24 C25 C40 -178.4(4) . . . . ?
N23 C32 C34 N33 31.1(6) . . . . ?
N23 C32 C34 C35 -144.9(6) . . . . ?
N24 N23 C32 C31 -6.8(7) . . . . ?
N24 N23 C32 C34 177.8(4) . . . . ?
N24 C25 C26 C27 164.2(4) . . . . ?
N24 C25 C26 C31 -8.6(7) . . . . ?
N24 C25 C40 N39 -23.8(6) . . . . ?
N24 C25 C40 C41 153.7(5) . . . . ?
N33 C34 C35 C36 0.3(10) . . . . ?
N39 C40 C41 C42 -5.4(9) . . . . ?
N45 N46 C47 C48 -0.6(8) . . . . ?
N45 N46 C47 C62 -178.1(4) . . . . ?
N45 C54 C56 N55 -18.8(6) . . . . ?
N45 C54 C56 C57 162.2(5) . . . . ?
N46 N45 C54 C53 0.9(8) . . . . ?
N46 N45 C54 C56 176.4(4) . . . . ?
N46 C47 C48 C49 -175.3(7) . . . . ?
N46 C47 C48 C53 0.4(9) . . . . ?
N46 C47 C62 N61 31.1(7) . . . . ?
N46 C47 C62 C63 -146.6(6) . . . . ?
N55 C56 C57 C58 -3.2(9) . . . . ?
N61 C62 C63 C64 2.7(10) . . . . ?
N67 N68 C69 C70 6.0(8) . . . . ?
N67 N68 C69 C84 -177.5(4) . . . . ?
N67 C76 C78 N77 21.4(6) . . . . ?
N67 C76 C78 C79 -155.9(5) . . . . ?
N68 N67 C76 C75 -4.3(7) . . . . ?
N68 N67 C76 C78 179.6(4) . . . . ?
N68 C69 C70 C71 165.6(5) . . . . ?
N68 C69 C70 C75 -8.9(8) . . . . ?
N68 C69 C84 N83 -25.8(7) . . . . ?
N68 C69 C84 C85 148.8(6) . . . . ?
N77 C78 C79 C80 2.0(9) . . . . ?
N83 C84 C85 C86 -4.7(10) . . . . ?
C3 C4 C5 C6 151.1(6) . . . . ?
C3 C4 C9 C8 177.5(5) . . . . ?
C3 C4 C9 C10 -7.4(7) . . . . ?
C3 C18 C19 C20 -178.1(5) . . . . ?
C4 C3 C18 N17 -155.8(4) . . . . ?
C4 C3 C18 C19 25.7(7) . . . . ?
C4 C5 C6 C7 55.6(7) . . . . ?
C4 C9 C10 N1 0.2(7) . . . . ?
C4 C9 C10 C12 -174.5(4) . . . . ?
C5 C4 C9 C8 -8.7(8) . . . . ?
C5 C4 C9 C10 166.5(5) . . . . ?
C5 C6 C7 C8 -60.1(8) . . . . ?
C6 C7 C8 C9 30.6(9) . . . . ?
C7 C8 C9 C4 4.4(9) . . . . ?
C7 C8 C9 C10 -170.5(6) . . . . ?
C8 C9 C10 N1 175.3(5) . . . . ?
C8 C9 C10 C12 0.6(8) . . . . ?
C9 C4 C5 C6 -22.5(8) . . . . ?
C9 C10 C12 N11 146.5(5) . . . . ?
C9 C10 C12 C13 -35.3(8) . . . . ?
C10 N1 N2 Zn2 -165.1(3) . . . . ?
C10 N1 N2 C3 -4.1(6) . . . . ?
C10 C12 C13 C14 -178.8(6) . . . . ?
C12 N11 C16 C15 -0.1(8) . . . . ?
C12 C13 C14 C15 -2.2(10) . . . . ?
C13 C14 C15 C16 3.9(11) . . . . ?
C14 C15 C16 N11 -2.8(10) . . . . ?
C16 N11 C12 C10 -179.9(5) . . . . ?
C16 N11 C12 C13 1.9(8) . . . . ?
C18 N17 C22 C21 0.6(7) . . . . ?
C18 C3 C4 C5 12.1(7) . . . . ?
C18 C3 C4 C9 -174.1(4) . . . . ?
C18 C19 C20 C21 -1.4(8) . . . . ?
C19 C20 C21 C22 -1.0(8) . . . . ?
C20 C21 C22 N17 1.4(8) . . . . ?
C22 N17 C18 C3 178.3(4) . . . . ?
C22 N17 C18 C19 -3.1(7) . . . . ?
C25 C26 C27 C28 -147.4(5) . . . . ?
C25 C26 C31 C30 179.0(5) . . . . ?
C25 C26 C31 C32 4.2(7) . . . . ?
C25 C40 C41 C42 177.3(6) . . . . ?
C26 C25 C40 N39 152.1(5) . . . . ?
C26 C25 C40 C41 -30.3(8) . . . . ?
C26 C27 C28 C29 -57.3(7) . . . . ?
C26 C31 C32 N23 3.3(7) . . . . ?
C26 C31 C32 C34 178.0(5) . . . . ?
C27 C26 C31 C30 6.2(7) . . . . ?
C27 C26 C31 C32 -168.7(5) . . . . ?
C27 C28 C29 C30 59.5(8) . . . . ?
C28 C29 C30 C31 -28.7(8) . . . . ?
C29 C30 C31 C26 -4.8(8) . . . . ?
C29 C30 C31 C32 169.7(5) . . . . ?
C30 C31 C32 N23 -171.4(5) . . . . ?
C30 C31 C32 C34 3.3(8) . . . . ?
C31 C26 C27 C28 25.3(7) . . . . ?
C31 C32 C34 N33 -144.0(5) . . . . ?
C31 C32 C34 C35 39.9(8) . . . . ?
C32 N23 N24 Zn3 164.0(3) . . . . ?
C32 N23 N24 C25 2.3(6) . . . . ?
C32 C34 C35 C36 176.1(6) . . . . ?
C34 N33 C38 C37 2.9(10) . . . . ?
C34 C35 C36 C37 2.2(11) . . . . ?
C35 C36 C37 C38 -2.2(12) . . . . ?
C36 C37 C38 N33 -0.4(11) . . . . ?
C38 N33 C34 C32 -179.0(5) . . . . ?
C38 N33 C34 C35 -2.9(9) . . . . ?
C40 N39 C44 C43 -1.9(8) . . . . ?
C40 C25 C26 C27 -11.4(7) . . . . ?
C40 C25 C26 C31 175.7(4) . . . . ?
C40 C41 C42 C43 2.4(10) . . . . ?
C41 C42 C43 C44 0.5(11) . . . . ?
C42 C43 C44 N39 -0.9(10) . . . . ?
C44 N39 C40 C25 -177.4(4) . . . . ?
C44 N39 C40 C41 5.0(8) . . . . ?
C47 C48 C49 C50 162.8(10) . . . . ?
C47 C48 C53 C52 -178.1(8) . . . . ?
C47 C48 C53 C54 0.4(10) . . . . ?
C47 C62 C63 C64 -179.8(6) . . . . ?
C48 C47 C62 N61 -146.3(6) . . . . ?
C48 C47 C62 C63 36.0(9) . . . . ?
C48 C49 C50 C51A -18(2) . . . . ?
C48 C49 C50 C52A 50.2(17) . . . . ?
C48 C53 C54 N45 -1.1(9) . . . . ?
C48 C53 C54 C56 -176.0(6) . . . . ?
C49 C48 C53 C52 -2.4(12) . . . . ?
C49 C48 C53 C54 176.1(8) . . . . ?
C49 C50 C51A C52 55(2) . . . . ?
C49 C50 C52A C52 -65.2(15) . . . . ?
C50 C51A C52 C52A 51.2(15) . . . . ?
C50 C51A C52 C53 -62.4(18) . . . . ?
C51A C50 C52A C52 48.6(11) . . . . ?
C51A C52 C52A C50 -38.6(9) . . . . ?
C51A C52 C53 C48 35.3(14) . . . . ?
C51A C52 C53 C54 -143.1(10) . . . . ?
C52 C53 C54 N45 177.4(8) . . . . ?
C52 C53 C54 C56 2.4(12) . . . . ?
C52A C50 C51A C52 -46.8(12) . . . . ?
C52A C52 C53 C48 -17.2(15) . . . . ?
C52A C52 C53 C54 164.4(10) . . . . ?
C53 C48 C49 C50 -12.7(14) . . . . ?
C53 C52 C52A C50 48.0(15) . . . . ?
C53 C54 C56 N55 156.5(6) . . . . ?
C53 C54 C56 C57 -22.5(9) . . . . ?
C54 N45 N46 Zn4 -156.5(4) . . . . ?
C54 N45 N46 C47 0.0(7) . . . . ?
C54 C56 C57 C58 175.8(6) . . . . ?
C56 N55 C60 C59 -0.8(8) . . . . ?
C56 C57 C58 C59 0.7(11) . . . . ?
C57 C58 C59 C60 1.6(10) . . . . ?
C58 C59 C60 N55 -1.6(10) . . . . ?
C60 N55 C56 C54 -175.9(4) . . . . ?
C60 N55 C56 C57 3.2(7) . . . . ?
C62 N61 C66 C65 1.7(9) . . . . ?
C62 C47 C48 C49 1.9(11) . . . . ?
C62 C47 C48 C53 177.6(6) . . . . ?
C62 C63 C64 C65 1.3(11) . . . . ?
C63 C64 C65 C66 -3.5(11) . . . . ?
C64 C65 C66 N61 2.1(10) . . . . ?
C66 N61 C62 C47 178.1(5) . . . . ?
C66 N61 C62 C63 -4.1(8) . . . . ?
C69 C70 C71 C72 -150.8(6) . . . . ?
C69 C70 C75 C74 -178.7(6) . . . . ?
C69 C70 C75 C76 5.1(8) . . . . ?
C69 C84 C85 C86 -178.9(6) . . . . ?
C70 C69 C84 N83 150.5(5) . . . . ?
C70 C69 C84 C85 -34.9(9) . . . . ?
C70 C71 C72 C73 -57.2(7) . . . . ?
C70 C75 C76 N67 1.1(8) . . . . ?
C70 C75 C76 C78 176.6(5) . . . . ?
C71 C70 C75 C74 6.8(9) . . . . ?
C71 C70 C75 C76 -169.4(5) . . . . ?
C71 C72 C73 C74 61.6(7) . . . . ?
C72 C73 C74 C75 -32.4(9) . . . . ?
C73 C74 C75 C70 -2.0(9) . . . . ?
C73 C74 C75 C76 174.0(6) . . . . ?
C74 C75 C76 N67 -175.0(5) . . . . ?
C74 C75 C76 C78 0.5(9) . . . . ?
C75 C70 C71 C72 23.5(8) . . . . ?
C75 C76 C78 N77 -154.4(5) . . . . ?
C75 C76 C78 C79 28.2(9) . . . . ?
C76 N67 N68 Zn3 162.0(4) . . . . ?
C76 N67 N68 C69 0.7(7) . . . . ?
C76 C78 C79 C80 179.3(5) . . . . ?
C78 N77 C82 C81 1.2(8) . . . . ?
C78 C79 C80 C81 -0.9(10) . . . . ?
C79 C80 C81 C82 -0.1(9) . . . . ?
C80 C81 C82 N77 0.0(8) . . . . ?
C82 N77 C78 C76 -179.7(4) . . . . ?
C82 N77 C78 C79 -2.2(8) . . . . ?
C84 N83 C88 C87 -2.0(9) . . . . ?
C84 C69 C70 C71 -10.4(9) . . . . ?
C84 C69 C70 C75 175.1(5) . . . . ?
C84 C85 C86 C87 1.2(11) . . . . ?
C85 C86 C87 C88 1.7(11) . . . . ?
C86 C87 C88 N83 -1.4(10) . . . . ?
C88 N83 C84 C69 179.8(5) . . . . ?
C88 N83 C84 C85 5.1(9) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_database_code_depnum_ccdc_archive 'CCDC 1001720'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5
_audit_creation_date             2014-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C76 H78 N16 O4 Zn4, 6(Cl O4), 1.5(H2 O), 0.5(C2 H5 N O), 5.5(C2 H3 N)'
_chemical_formula_sum            'C88 H102 Cl6 N22 O30 Zn4'
_chemical_formula_weight         2422.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19H18N4O8CL2ZN1
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                   14.0182(2)
_cell_length_b                   15.9372(2)
_cell_length_c                   24.4801(3)
_cell_angle_alpha                101.3748(11)
_cell_angle_beta                 95.3521(12)
_cell_angle_gamma                96.5500(11)
_cell_volume                     5288.90(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32800
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      73.7420
_cell_measurement_theta_min      3.0490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2492
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            59742
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.912
_diffrn_reflns_theta_min         3.060
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector_area_resol_mean 5.3250
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0173816000
_diffrn_orient_matrix_UB_12      0.0887846000
_diffrn_orient_matrix_UB_13      -0.0118601000
_diffrn_orient_matrix_UB_21      0.0972920000
_diffrn_orient_matrix_UB_22      0.0410400000
_diffrn_orient_matrix_UB_23      0.0347910000
_diffrn_orient_matrix_UB_31      0.0514221000
_diffrn_orient_matrix_UB_32      -0.0183756000
_diffrn_orient_matrix_UB_33      -0.0531846000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18098
_reflns_number_total             20881
_reflns_odcompleteness_completeness 99.97
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         1.710
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1504
_refine_ls_number_reflns         20881
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0927P)²+10.4070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1662
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Shared sites
{N102, O48}
3. Restrained distances
 H43-O43
 0.9 with sigma of 0.02
 H44B-O44
 0.9 with sigma of 0.02
 O44-H44A
 0.9 with sigma of 0.02
 H41B-O41
 0.9 with sigma of 0.02
 H41A-O41
 0.9 with sigma of 0.02
 H42-O42
 0.9 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Cl36: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O45) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C113) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(N111) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C56) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(N105) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C107) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(N102) = Uanis(O48)
5. Others
 Sof(H77C)=Sof(H77D)=Sof(C78B)=Sof(H78C)=Sof(H78D)=Sof(H79C)=Sof(H79D)=1-FVAR(1)
 Sof(H77A)=Sof(H77B)=Sof(C78A)=Sof(H78A)=Sof(H78B)=Sof(H79A)=Sof(H79B)=FVAR(1)
 Sof(Cl21)=Sof(O22)=Sof(O23)=Sof(O24)=Sof(O25)=1-FVAR(2)
 Sof(Cl26)=Sof(O27)=Sof(O28)=Sof(O29)=Sof(O30)=FVAR(2)
 Sof(Cl37)=Sof(O6)=Sof(O38)=Sof(O40)=1-FVAR(3)
 Sof(Cl36)=Sof(O32)=Sof(O33)=Sof(O34)=FVAR(3)
 Fixed Sof: O45(0.5) O48(0.5) N102(0.5) C103(0.5) C104(0.5) H10C(0.5)
 H10D(0.5) H10E(0.5) O47(0.5) O46(0.5) N96(0.5) C97(0.5) C98(0.5) H98A(0.5)
 H98B(0.5) H98C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
  C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,
 H57B), C76(H76A,H76B), C77(H77A,H77B), C77(H77C,H77D), C78A(H78A,H78B),
 C78B(H78C,H78D), C79(H79A,H79B), C79(H79C,H79D), C80(H80A,H80B)
6.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
 C23(H23), C37(H37), C38(H38), C39(H39), C40(H40), C43(H43A), C44(H44),
 C45(H45), C46(H46), C60(H60), C61(H61), C62(H62), C63(H63), C66(H66), C67(H67),
  C68(H68), C69(H69), C83(H83), C84(H84), C85(H85), C86(H86), C89(H89),
 C90(H90), C91(H91), C92(H92)
6.c Idealised Me refined with riding coordinates:
 C98(H98A,H98B,H98C)
6.d Idealised Me refined as rotating group:
 C104(H10C,H10D,H10E), C95(H95A,H95B,H95C), C113(H11C,H11D,H11E), C110(H11F,
 H11G,H11H), C101(H10F,H10G,H10H), C107(H10I,H10J,H10K)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.77081(3) 0.38188(3) 0.34235(2) 0.02292(10) Uani 1 1 d . . . . .
Zn2 Zn 0.80105(3) 0.55644(3) 0.28072(2) 0.02585(11) Uani 1 1 d . . . . .
Zn3 Zn 0.79204(3) 0.42531(3) 0.15007(2) 0.02699(11) Uani 1 1 d . . . . .
Zn4 Zn 0.75496(3) 0.24069(3) 0.20995(2) 0.02585(11) Uani 1 1 d . . . . .
O41 O 0.68807(16) 0.33502(14) 0.25875(9) 0.0250(4) Uani 1 1 d D . . . .
H41A H 0.694(3) 0.377(2) 0.2405(16) 0.037 Uiso 1 1 d DR . . . .
H41B H 0.6269(16) 0.316(3) 0.2596(18) 0.037 Uiso 1 1 d DR . . . .
O42 O 0.71895(16) 0.46659(14) 0.21575(9) 0.0263(4) Uani 1 1 d D . . . .
H42 H 0.665(2) 0.485(3) 0.2043(18) 0.039 Uiso 1 1 d DR . . . .
O43 O 0.85709(16) 0.45170(14) 0.30088(9) 0.0242(4) Uani 1 1 d D . . . .
H43 H 0.9154(18) 0.468(3) 0.3185(16) 0.036 Uiso 1 1 d DR . . . .
O44 O 0.85508(16) 0.34929(14) 0.20568(9) 0.0252(4) Uani 1 1 d D . . . .
H44A H 0.910(2) 0.331(3) 0.1963(18) 0.038 Uiso 1 1 d DR . . . .
H44B H 0.863(3) 0.386(2) 0.2394(11) 0.038 Uiso 1 1 d DR . . . .
N1 N 0.67481(19) 0.47855(16) 0.35680(11) 0.0232(5) Uani 1 1 d . . . . .
N2 N 0.69111(19) 0.54917(17) 0.33634(11) 0.0243(5) Uani 1 1 d . . . . .
N12 N 0.7223(2) 0.66642(17) 0.27443(12) 0.0293(6) Uani 1 1 d . . . . .
N18 N 0.65332(19) 0.32311(17) 0.37804(11) 0.0262(5) Uani 1 1 d . . . . .
N24 N 0.85007(19) 0.27166(16) 0.33046(11) 0.0240(5) Uani 1 1 d . . . . .
N25 N 0.8444(2) 0.21960(17) 0.28037(11) 0.0259(5) Uani 1 1 d . . . . .
N35 N 0.8410(2) 0.14764(19) 0.17306(12) 0.0330(6) Uani 1 1 d . . . . .
N41 N 0.86185(19) 0.39764(17) 0.41927(11) 0.0256(5) Uani 1 1 d . . . . .
N47 N 0.6664(2) 0.24964(18) 0.13594(11) 0.0291(6) Uani 1 1 d . . . . .
N48 N 0.6825(2) 0.31668(18) 0.11189(11) 0.0298(6) Uani 1 1 d . . . . .
N58 N 0.7114(2) 0.4691(2) 0.08541(13) 0.0378(7) Uani 1 1 d . . . . .
N64 N 0.6400(2) 0.13743(19) 0.20128(14) 0.0362(7) Uani 1 1 d . . . . .
N70 N 0.9133(2) 0.52389(17) 0.18065(11) 0.0265(5) Uani 1 1 d . . . . .
N71 N 0.9125(2) 0.58016(17) 0.22853(11) 0.0272(5) Uani 1 1 d . . . . .
N81 N 0.9075(2) 0.65857(17) 0.33416(12) 0.0283(6) Uani 1 1 d . . . . .
N87 N 0.8975(2) 0.39609(18) 0.09390(12) 0.0302(6) Uani 1 1 d . . . . .
C3 C 0.6207(2) 0.5983(2) 0.33083(13) 0.0257(6) Uani 1 1 d . . . . .
C4 C 0.5258(2) 0.5729(2) 0.34088(13) 0.0270(6) Uani 1 1 d . . . . .
C5 C 0.5081(2) 0.4977(2) 0.36116(13) 0.0260(6) Uani 1 1 d . . . . .
C6 C 0.5880(2) 0.4539(2) 0.37142(12) 0.0239(6) Uani 1 1 d . . . . .
C7 C 0.4445(2) 0.6227(2) 0.32841(15) 0.0316(7) Uani 1 1 d . . . . .
H7A H 0.3923 0.5836 0.3043 0.038 Uiso 1 1 calc R . . . .
H7B H 0.4671 0.6663 0.3083 0.038 Uiso 1 1 calc R . . . .
C8 C 0.4053(3) 0.6668(2) 0.38199(17) 0.0380(8) Uani 1 1 d . . . . .
H8A H 0.4594 0.6907 0.4106 0.046 Uiso 1 1 calc R . . . .
H8B H 0.3731 0.7145 0.3739 0.046 Uiso 1 1 calc R . . . .
C9 C 0.3346(3) 0.6066(3) 0.40536(17) 0.0397(8) Uani 1 1 d . . . . .
H9A H 0.3143 0.6397 0.4389 0.048 Uiso 1 1 calc R . . . .
H9B H 0.2777 0.5877 0.3780 0.048 Uiso 1 1 calc R . . . .
C10 C 0.3723(3) 0.5267(3) 0.41996(16) 0.0371(8) Uani 1 1 d . . . . .
H10A H 0.3214 0.4940 0.4344 0.045 Uiso 1 1 calc R . . . .
H10B H 0.4258 0.5452 0.4497 0.045 Uiso 1 1 calc R . . . .
C11 C 0.4066(2) 0.4667(2) 0.37041(15) 0.0307(7) Uani 1 1 d . . . . .
H11A H 0.4039 0.4089 0.3777 0.037 Uiso 1 1 calc R . . . .
H11B H 0.3633 0.4639 0.3366 0.037 Uiso 1 1 calc R . . . .
C13 C 0.6561(2) 0.6775(2) 0.31106(14) 0.0284(7) Uani 1 1 d . . . . .
C14 C 0.6312(3) 0.7584(2) 0.33234(16) 0.0342(7) Uani 1 1 d . . . . .
H14 H 0.5864 0.7649 0.3581 0.041 Uiso 1 1 calc R . . . .
C15 C 0.6742(3) 0.8294(2) 0.31457(18) 0.0411(9) Uani 1 1 d . . . . .
H15 H 0.6592 0.8843 0.3286 0.049 Uiso 1 1 calc R . . . .
C16 C 0.7394(3) 0.8177(2) 0.27573(18) 0.0406(8) Uani 1 1 d . . . . .
H16 H 0.7683 0.8643 0.2628 0.049 Uiso 1 1 calc R . . . .
C17 C 0.7610(3) 0.7351(2) 0.25645(16) 0.0352(7) Uani 1 1 d . . . . .
H17 H 0.8042 0.7272 0.2299 0.042 Uiso 1 1 calc R . . . .
C19 C 0.5875(2) 0.3752(2) 0.39589(13) 0.0257(6) Uani 1 1 d . . . . .
C20 C 0.5287(2) 0.3568(2) 0.43564(14) 0.0300(7) Uani 1 1 d . . . . .
H20 H 0.4866 0.3948 0.4492 0.036 Uiso 1 1 calc R . . . .
C21 C 0.5333(3) 0.2810(2) 0.45498(15) 0.0337(7) Uani 1 1 d . . . . .
H21 H 0.4940 0.2674 0.4815 0.040 Uiso 1 1 calc R . . . .
C22 C 0.5974(3) 0.2255(2) 0.43425(15) 0.0337(7) Uani 1 1 d . . . . .
H22 H 0.6000 0.1732 0.4454 0.040 Uiso 1 1 calc R . . . .
C23 C 0.6572(2) 0.2500(2) 0.39672(15) 0.0309(7) Uani 1 1 d . . . . .
H23 H 0.7019 0.2142 0.3839 0.037 Uiso 1 1 calc R . . . .
C26 C 0.9116(3) 0.1678(2) 0.26838(14) 0.0303(7) Uani 1 1 d . . . . .
C27 C 0.9944(3) 0.1720(2) 0.30593(15) 0.0334(7) Uani 1 1 d . . . . .
C28 C 1.0012(2) 0.2272(2) 0.35857(14) 0.0283(7) Uani 1 1 d . . . . .
C29 C 0.9232(2) 0.2737(2) 0.36998(13) 0.0255(6) Uani 1 1 d . . . . .
C30 C 1.0775(3) 0.1228(3) 0.29117(18) 0.0514(11) Uani 1 1 d . . . . .
H30A H 1.1371 0.1626 0.2985 0.062 Uiso 1 1 calc R . . . .
H30B H 1.0678 0.0967 0.2514 0.062 Uiso 1 1 calc R . . . .
C31 C 1.0870(4) 0.0513(3) 0.3252(2) 0.0605(14) Uani 1 1 d . . . . .
H31A H 1.0229 0.0249 0.3292 0.073 Uiso 1 1 calc R . . . .
H31B H 1.1195 0.0069 0.3045 0.073 Uiso 1 1 calc R . . . .
C32 C 1.1434(4) 0.0856(3) 0.38374(19) 0.0535(11) Uani 1 1 d . . . . .
H32A H 1.1490 0.0372 0.4019 0.064 Uiso 1 1 calc R . . . .
H32B H 1.2083 0.1096 0.3793 0.064 Uiso 1 1 calc R . . . .
C33 C 1.0994(3) 0.1541(2) 0.42236(16) 0.0379(8) Uani 1 1 d . . . . .
H33A H 1.1390 0.1698 0.4584 0.045 Uiso 1 1 calc R . . . .
H33B H 1.0356 0.1297 0.4284 0.045 Uiso 1 1 calc R . . . .
C34 C 1.0905(3) 0.2362(2) 0.39909(15) 0.0331(7) Uani 1 1 d . . . . .
H34A H 1.0896 0.2845 0.4300 0.040 Uiso 1 1 calc R . . . .
H34B H 1.1469 0.2489 0.3804 0.040 Uiso 1 1 calc R . . . .
C36 C 0.8895(3) 0.1118(2) 0.21054(15) 0.0363(8) Uani 1 1 d . . . . .
C37 C 0.9113(4) 0.0288(3) 0.1960(2) 0.0642(15) Uani 1 1 d . . . . .
H37 H 0.9402 0.0027 0.2229 0.077 Uiso 1 1 calc R . . . .
C38 C 0.8893(6) -0.0152(4) 0.1405(2) 0.086(2) Uani 1 1 d . . . . .
H38 H 0.9038 -0.0711 0.1298 0.104 Uiso 1 1 calc R . . . .
C39 C 0.8461(4) 0.0239(3) 0.1017(2) 0.0677(16) Uani 1 1 d . . . . .
H39 H 0.8343 -0.0036 0.0640 0.081 Uiso 1 1 calc R . . . .
C40 C 0.8207(3) 0.1046(3) 0.11946(17) 0.0450(9) Uani 1 1 d . . . . .
H40 H 0.7885 0.1303 0.0936 0.054 Uiso 1 1 calc R . . . .
C42 C 0.9137(2) 0.3326(2) 0.42433(13) 0.0263(6) Uani 1 1 d . . . . .
C43 C 0.9490(3) 0.3209(2) 0.47691(14) 0.0320(7) Uani 1 1 d . . . . .
H43A H 0.9814 0.2741 0.4802 0.038 Uiso 1 1 calc R . . . .
C44 C 0.9353(3) 0.3797(2) 0.52418(15) 0.0358(8) Uani 1 1 d . . . . .
H44 H 0.9595 0.3732 0.5596 0.043 Uiso 1 1 calc R . . . .
C45 C 0.8853(3) 0.4483(2) 0.51872(15) 0.0344(7) Uani 1 1 d . . . . .
H45 H 0.8770 0.4893 0.5500 0.041 Uiso 1 1 calc R . . . .
C46 C 0.8484(2) 0.4540(2) 0.46553(14) 0.0305(7) Uani 1 1 d . . . . .
H46 H 0.8127 0.4986 0.4616 0.037 Uiso 1 1 calc R . . . .
C49 C 0.6155(3) 0.3316(2) 0.07379(14) 0.0352(8) Uani 1 1 d . . . . .
C50 C 0.5224(3) 0.2825(3) 0.06219(15) 0.0397(9) Uani 1 1 d . . . . .
C51 C 0.5054(3) 0.2135(2) 0.08856(17) 0.0414(9) Uani 1 1 d . . . . .
C52 C 0.5828(3) 0.1961(2) 0.12364(15) 0.0352(8) Uani 1 1 d . . . . .
C53 C 0.4407(3) 0.3032(3) 0.02493(18) 0.0518(11) Uani 1 1 d . . . . .
H53A H 0.4597 0.3585 0.0154 0.062 Uiso 1 1 calc R . . . .
H53B H 0.3850 0.3086 0.0454 0.062 Uiso 1 1 calc R . . . .
C54 C 0.4117(5) 0.2339(4) -0.0297(2) 0.082(2) Uani 1 1 d . . . . .
H54A H 0.3804 0.2610 -0.0574 0.098 Uiso 1 1 calc R . . . .
H54B H 0.4706 0.2164 -0.0435 0.098 Uiso 1 1 calc R . . . .
C55 C 0.3508(7) 0.1591(6) -0.0274(4) 0.130(4) Uani 1 1 d . . . . .
H55A H 0.3428 0.1206 -0.0640 0.156 Uiso 1 1 calc R . . . .
H55B H 0.2877 0.1749 -0.0200 0.156 Uiso 1 1 calc R . . . .
C56 C 0.3841(5) 0.1106(4) 0.0154(4) 0.114(3) Uani 1 1 d . U . . .
H56A H 0.4428 0.0882 0.0050 0.137 Uiso 1 1 calc R . . . .
H56B H 0.3355 0.0614 0.0136 0.137 Uiso 1 1 calc R . . . .
C57 C 0.4053(4) 0.1630(3) 0.0798(3) 0.0712(17) Uani 1 1 d . . . . .
H57A H 0.3577 0.2020 0.0877 0.085 Uiso 1 1 calc R . . . .
H57B H 0.4014 0.1230 0.1049 0.085 Uiso 1 1 calc R . . . .
C59 C 0.6484(3) 0.4075(3) 0.04988(15) 0.0389(8) Uani 1 1 d . . . . .
C60 C 0.6218(4) 0.4139(4) -0.00503(18) 0.0555(12) Uani 1 1 d . . . . .
H60 H 0.5819 0.3689 -0.0296 0.067 Uiso 1 1 calc R . . . .
C61 C 0.6550(4) 0.4869(4) -0.0225(2) 0.0637(15) Uani 1 1 d . . . . .
H61 H 0.6363 0.4928 -0.0589 0.076 Uiso 1 1 calc R . . . .
C62 C 0.7165(4) 0.5519(4) 0.0139(2) 0.0655(16) Uani 1 1 d . . . . .
H62 H 0.7388 0.6024 0.0028 0.079 Uiso 1 1 calc R . . . .
C63 C 0.7445(3) 0.5405(3) 0.0680(2) 0.0503(11) Uani 1 1 d . . . . .
H63 H 0.7872 0.5834 0.0926 0.060 Uiso 1 1 calc R . . . .
C65 C 0.5817(3) 0.1223(2) 0.15198(18) 0.0401(8) Uani 1 1 d . . . . .
C66 C 0.5318(4) 0.0406(3) 0.1284(2) 0.0595(13) Uani 1 1 d . . . . .
H66 H 0.4957 0.0299 0.0933 0.071 Uiso 1 1 calc R . . . .
C67 C 0.5371(4) -0.0248(3) 0.1586(3) 0.0695(16) Uani 1 1 d . . . . .
H67 H 0.5030 -0.0795 0.1441 0.083 Uiso 1 1 calc R . . . .
C68 C 0.5933(4) -0.0078(3) 0.2100(2) 0.0612(13) Uani 1 1 d . . . . .
H68 H 0.5965 -0.0503 0.2310 0.073 Uiso 1 1 calc R . . . .
C69 C 0.6448(3) 0.0739(3) 0.2296(2) 0.0470(10) Uani 1 1 d . . . . .
H69 H 0.6841 0.0851 0.2637 0.056 Uiso 1 1 calc R . . . .
C72 C 0.9933(3) 0.6302(2) 0.25406(14) 0.0285(7) Uani 1 1 d . . . . .
C73 C 1.0831(3) 0.6204(2) 0.23473(15) 0.0311(7) Uani 1 1 d . . . . .
C74 C 1.0848(3) 0.5593(2) 0.18549(15) 0.0310(7) Uani 1 1 d . . . . .
C75 C 0.9952(3) 0.5152(2) 0.15748(14) 0.0284(7) Uani 1 1 d . . . . .
C76 C 1.1763(3) 0.6707(2) 0.26524(17) 0.0389(8) Uani 1 1 d . . . . .
H76A H 1.2211 0.6307 0.2720 0.047 Uiso 1 1 calc R . . . .
H76B H 1.1642 0.7026 0.3014 0.047 Uiso 1 1 calc R . . . .
C77 C 1.2233(4) 0.7344(3) 0.2324(2) 0.0576(12) Uani 1 1 d . . . . .
H77A H 1.1734 0.7640 0.2175 0.069 Uiso 0.741(18) 1 calc R . P A 1
H77B H 1.2692 0.7775 0.2584 0.069 Uiso 0.741(18) 1 calc R . P A 1
H77C H 1.1976 0.7885 0.2427 0.069 Uiso 0.259(18) 1 calc R . P A 2
H77D H 1.2920 0.7455 0.2452 0.069 Uiso 0.259(18) 1 calc R . P A 2
C78A C 1.2745(8) 0.6943(5) 0.1850(4) 0.072(3) Uani 0.741(18) 1 d . . P A 1
H78A H 1.2952 0.7395 0.1657 0.087 Uiso 0.741(18) 1 calc R . P A 1
H78B H 1.3327 0.6767 0.2015 0.087 Uiso 0.741(18) 1 calc R . P A 1
C78B C 1.2118(13) 0.7097(8) 0.1709(6) 0.029(5) Uani 0.259(18) 1 d . . P A 2
H78C H 1.2563 0.7503 0.1576 0.035 Uiso 0.259(18) 1 calc R . P A 2
H78D H 1.1470 0.7186 0.1577 0.035 Uiso 0.259(18) 1 calc R . P A 2
C79 C 1.2262(4) 0.6203(3) 0.1421(2) 0.0534(11) Uani 1 1 d . . . . .
H79A H 1.2728 0.6000 0.1174 0.064 Uiso 0.741(18) 1 calc R . P A 1
H79B H 1.1756 0.6396 0.1197 0.064 Uiso 0.741(18) 1 calc R . P A 1
H79C H 1.2952 0.6181 0.1432 0.064 Uiso 0.259(18) 1 calc R . P A 2
H79D H 1.2001 0.6115 0.1030 0.064 Uiso 0.259(18) 1 calc R . P A 2
C80 C 1.1810(3) 0.5438(2) 0.16577(17) 0.0386(8) Uani 1 1 d . . . . .
H80A H 1.1725 0.4914 0.1369 0.046 Uiso 1 1 calc R . . . .
H80B H 1.2246 0.5356 0.1969 0.046 Uiso 1 1 calc R . . . .
C82 C 0.9753(3) 0.6914(2) 0.30537(14) 0.0290(7) Uani 1 1 d . . . . .
C83 C 1.0180(3) 0.7774(2) 0.32061(15) 0.0348(7) Uani 1 1 d . . . . .
H83 H 1.0634 0.7993 0.2998 0.042 Uiso 1 1 calc R . . . .
C84 C 0.9914(3) 0.8295(2) 0.36745(16) 0.0392(8) Uani 1 1 d . . . . .
H84 H 1.0179 0.8873 0.3781 0.047 Uiso 1 1 calc R . . . .
C85 C 0.9251(3) 0.7950(2) 0.39834(15) 0.0370(8) Uani 1 1 d . . . . .
H85 H 0.9083 0.8286 0.4307 0.044 Uiso 1 1 calc R . . . .
C86 C 0.8842(3) 0.7094(2) 0.38004(14) 0.0315(7) Uani 1 1 d . . . . .
H86 H 0.8389 0.6864 0.4004 0.038 Uiso 1 1 calc R . . . .
C88 C 0.9792(3) 0.4531(2) 0.10187(14) 0.0299(7) Uani 1 1 d . . . . .
C89 C 1.0384(3) 0.4553(2) 0.05983(15) 0.0369(8) Uani 1 1 d . . . . .
H89 H 1.0925 0.4970 0.0650 0.044 Uiso 1 1 calc R . . . .
C90 C 1.0161(3) 0.3944(3) 0.00970(17) 0.0431(9) Uani 1 1 d . . . . .
H90 H 1.0555 0.3945 -0.0188 0.052 Uiso 1 1 calc R . . . .
C91 C 0.9347(3) 0.3337(3) 0.00266(17) 0.0435(9) Uani 1 1 d . . . . .
H91 H 0.9195 0.2912 -0.0300 0.052 Uiso 1 1 calc R . . . .
C92 C 0.8766(3) 0.3378(2) 0.04545(15) 0.0362(8) Uani 1 1 d . . . . .
H92 H 0.8205 0.2984 0.0404 0.043 Uiso 1 1 calc R . . . .
Cl16 Cl 0.69678(6) 0.66703(5) 0.49062(3) 0.02975(16) Uani 1 1 d . . . . .
O17 O 0.69135(19) 0.71158(19) 0.54703(11) 0.0425(6) Uani 1 1 d . . . . .
O18 O 0.6314(2) 0.5874(2) 0.47770(12) 0.0507(7) Uani 1 1 d . . . . .
O19 O 0.6704(3) 0.7196(2) 0.45195(13) 0.0556(8) Uani 1 1 d . . . . .
O20 O 0.79333(19) 0.64797(18) 0.48462(11) 0.0390(6) Uani 1 1 d . . . . .
Cl36 Cl 0.4440(3) 0.4569(2) 0.17975(17) 0.0488(9) Uani 0.502(8) 1 d . . P B 1
Cl37 Cl 0.4696(5) 0.4796(6) 0.1745(3) 0.127(3) Uani 0.498(8) 1 d . . P B 2
O6 O 0.3950(9) 0.5202(9) 0.1806(6) 0.130(5) Uani 0.498(8) 1 d . U P B 2
O32 O 0.4044(8) 0.4413(8) 0.2298(3) 0.112(5) Uani 0.502(8) 1 d . . P B 1
O33 O 0.5170(8) 0.4286(13) 0.1629(5) 0.154(8) Uani 0.502(8) 1 d . . P B 1
O34 O 0.3733(8) 0.4399(9) 0.1378(4) 0.110(4) Uani 0.502(8) 1 d . . P B 1
O38 O 0.4935(10) 0.4815(15) 0.1194(5) 0.195(10) Uani 0.498(8) 1 d . . P B 2
O39 O 0.5377(6) 0.5262(7) 0.2117(3) 0.204(5) Uani 1 1 d . . . . .
O40 O 0.4665(17) 0.3716(9) 0.1769(6) 0.159(9) Uani 0.498(8) 1 d . . P B 2
Cl1 Cl 1.11225(6) 0.44036(5) 0.31936(3) 0.03108(17) Uani 1 1 d . . . . .
O2 O 1.0612(2) 0.51215(18) 0.34036(11) 0.0403(6) Uani 1 1 d . . . . .
O3 O 1.0426(2) 0.36964(19) 0.28846(13) 0.0487(7) Uani 1 1 d . . . . .
O4 O 1.1801(2) 0.4667(2) 0.28359(12) 0.0446(6) Uani 1 1 d . . . . .
O5 O 1.1622(2) 0.41447(18) 0.36568(12) 0.0449(6) Uani 1 1 d . . . . .
Cl26 Cl 0.9282(4) 0.75629(13) 0.13321(11) 0.0413(9) Uani 0.858(15) 1 d . . P C
1
O27 O 0.9768(6) 0.8033(3) 0.0976(3) 0.067(2) Uani 0.858(15) 1 d . . P C 1
O28 O 0.9584(14) 0.7966(9) 0.1903(7) 0.066(4) Uani 0.858(15) 1 d . . P C 1
O29 O 0.9503(6) 0.6695(3) 0.1225(2) 0.0557(15) Uani 0.858(15) 1 d . . P C 1
O30 O 0.8256(5) 0.7545(4) 0.1240(2) 0.0695(15) Uani 0.858(15) 1 d . . P C 1
Cl6 Cl 0.79582(7) 0.04687(5) 0.38914(4) 0.0429(2) Uani 1 1 d . . . . .
O7 O 0.8381(2) 0.13107(18) 0.41991(16) 0.0552(8) Uani 1 1 d . . . . .
O8 O 0.6942(3) 0.0359(2) 0.3928(2) 0.0861(14) Uani 1 1 d . . . . .
O9 O 0.8377(3) -0.0175(2) 0.41142(18) 0.0701(10) Uani 1 1 d . . . . .
O10 O 0.8117(4) 0.0378(3) 0.33170(17) 0.0835(13) Uani 1 1 d . . . . .
Cl11 Cl 0.69717(9) 0.14272(9) -0.03330(5) 0.0628(3) Uani 1 1 d . . . . .
O12 O 0.6804(4) 0.2275(4) -0.0399(2) 0.1010(15) Uani 1 1 d . . . . .
O13 O 0.6608(4) 0.1281(4) 0.01581(17) 0.1006(17) Uani 1 1 d . . . . .
O14 O 0.7987(3) 0.1406(3) -0.0237(3) 0.118(2) Uani 1 1 d . . . . .
O15 O 0.6571(4) 0.0776(4) -0.07924(18) 0.1089(19) Uani 1 1 d . . . . .
Cl21 Cl 0.9736(17) 0.7657(6) 0.1409(4) 0.033(3) Uani 0.142(15) 1 d . . P C 2
O22 O 1.036(3) 0.817(2) 0.1181(13) 0.062(8) Uani 0.142(15) 1 d . . P C 2
O23 O 0.981(8) 0.800(4) 0.197(4) 0.06(2) Uani 0.142(15) 1 d . . P C 2
O24 O 1.001(3) 0.679(2) 0.1288(11) 0.042(7) Uani 0.142(15) 1 d . . P C 2
O25 O 0.864(3) 0.762(2) 0.1062(17) 0.064(9) Uani 0.142(15) 1 d . U P C 2
O45 O 0.9550(12) 0.0239(11) 0.5139(7) 0.162(6) Uani 0.5 1 d . U P . .
O48 O 0.4989(3) 0.2874(3) 0.2623(2) 0.0814(14) Uani 0.5 1 d . . P D 2
N102 N 0.4989(3) 0.2874(3) 0.2623(2) 0.0814(14) Uani 0.5 1 d . . P D 1
C103 C 0.4221(9) 0.2657(8) 0.2864(6) 0.076(3) Uani 0.5 1 d . . P . .
C104 C 0.3316(9) 0.2476(9) 0.3106(6) 0.092(5) Uani 0.5 1 d . . P D .
H10C H 0.2890 0.2028 0.2847 0.138 Uiso 0.5 1 calc GR . P . .
H10D H 0.3012 0.2990 0.3176 0.138 Uiso 0.5 1 calc GR . P . .
H10E H 0.3457 0.2292 0.3451 0.138 Uiso 0.5 1 calc GR . P . .
O47 O 0.4332(9) 0.1023(19) 0.3066(9) 0.277(17) Uani 0.5 1 d . . P . .
O46 O 0.4489(8) -0.0114(17) 0.3361(8) 0.239(13) Uani 0.5 1 d . . P . .
N93 N 0.5225(4) 0.1142(3) 0.5413(3) 0.0785(15) Uani 1 1 d . . . . .
C94 C 0.4446(4) 0.0975(3) 0.5232(2) 0.0505(10) Uani 1 1 d . . . . .
C95 C 0.3445(4) 0.0764(3) 0.4976(3) 0.0670(14) Uani 1 1 d . . . . .
H95A H 0.3037 0.0645 0.5254 0.101 Uiso 1 1 calc GR . . . .
H95B H 0.3385 0.0265 0.4676 0.101 Uiso 1 1 calc GR . . . .
H95C H 0.3252 0.1244 0.4831 0.101 Uiso 1 1 calc GR . . . .
N111 N 0.4906(6) 0.7861(6) 0.2085(5) 0.151(3) Uani 1 1 d . U . . .
C112 C 0.5341(6) 0.7308(6) 0.1727(4) 0.097(2) Uani 1 1 d . U . . .
C113 C 0.5888(9) 0.6634(8) 0.1441(5) 0.152(4) Uani 1 1 d . U . . .
H11C H 0.6427 0.6906 0.1295 0.227 Uiso 1 1 calc GR . . . .
H11D H 0.5471 0.6253 0.1138 0.227 Uiso 1 1 calc GR . . . .
H11E H 0.6119 0.6310 0.1705 0.227 Uiso 1 1 calc GR . . . .
N108 N 1.2414(3) 0.8880(3) 0.3610(2) 0.0663(11) Uani 1 1 d . . . . .
C109 C 1.2374(3) 0.8599(3) 0.4003(2) 0.0527(11) Uani 1 1 d . . . . .
C110 C 1.2293(5) 0.8250(5) 0.4498(3) 0.0854(19) Uani 1 1 d . . . . .
H11F H 1.2017 0.7653 0.4391 0.128 Uiso 1 1 calc GR . . . .
H11G H 1.1886 0.8566 0.4732 0.128 Uiso 1 1 calc GR . . . .
H11H H 1.2924 0.8296 0.4701 0.128 Uiso 1 1 calc GR . . . .
N96 N 1.1679(10) 0.0782(6) 0.1399(5) 0.085(3) Uani 0.5 1 d . . P E 1
C97 C 1.1766(7) 0.0163(6) 0.1523(4) 0.051(2) Uani 0.5 1 d . . P E 1
C98 C 1.1859(9) -0.0656(6) 0.1702(4) 0.064(3) Uani 0.5 1 d . . P E 1
H98A H 1.1785 -0.1120 0.1378 0.096 Uiso 0.5 1 calc R . P E 1
H98B H 1.1367 -0.0764 0.1937 0.096 Uiso 0.5 1 calc R . P E 1
H98C H 1.2485 -0.0619 0.1908 0.096 Uiso 0.5 1 calc R . P E 1
N99 N 1.0224(3) 0.2957(3) 0.1666(2) 0.0631(11) Uani 1 1 d . . . . .
C100 C 1.1055(5) 0.2923(4) 0.1750(3) 0.0757(16) Uani 1 1 d . . . . .
C101 C 1.2176(6) 0.2976(5) 0.1882(4) 0.109(3) Uani 1 1 d . . . . .
H10F H 1.2484 0.3138 0.1577 0.164 Uiso 1 1 calc GR . . . .
H10G H 1.2336 0.2423 0.1930 0.164 Uiso 1 1 calc GR . . . .
H10H H 1.2398 0.3400 0.2220 0.164 Uiso 1 1 calc GR . . . .
N105 N 1.1955(5) 0.2897(6) 0.0550(5) 0.161(4) Uani 1 1 d . U . . .
C106 C 1.1236(6) 0.2189(6) 0.0362(4) 0.098(2) Uani 1 1 d . U . . .
C107 C 1.0442(6) 0.1499(5) 0.0299(4) 0.103(2) Uani 1 1 d . U . . .
H10I H 1.0290 0.1223 -0.0090 0.154 Uiso 1 1 calc GR . . . .
H10J H 0.9886 0.1732 0.0435 0.154 Uiso 1 1 calc GR . . . .
H10K H 1.0624 0.1083 0.0511 0.154 Uiso 1 1 calc GR . . . .


_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 O41 2.202(2) . ?
Zn1 O43 2.025(2) . ?
Zn1 N1 2.158(3) . ?
Zn1 N18 2.143(3) . ?
Zn1 N24 2.170(3) . ?
Zn1 N41 2.128(3) . ?
Zn2 O42 2.071(2) . ?
Zn2 O43 2.049(2) . ?
Zn2 N2 2.158(3) . ?
Zn2 N12 2.198(3) . ?
Zn2 N71 2.155(3) . ?
Zn2 N81 2.198(3) . ?
Zn3 O42 2.028(2) . ?
Zn3 O44 2.185(2) . ?
Zn3 N48 2.171(3) . ?
Zn3 N58 2.133(3) . ?
Zn3 N70 2.146(3) . ?
Zn3 N87 2.139(3) . ?
Zn4 O41 2.095(2) . ?
Zn4 O44 2.126(2) . ?
Zn4 N25 2.139(3) . ?
Zn4 N35 2.134(3) . ?
Zn4 N47 2.137(3) . ?
Zn4 N64 2.131(3) . ?
O41 H41A 0.880(19) . ?
O41 H41B 0.879(19) . ?
O42 H42 0.879(19) . ?
O43 H43 0.873(19) . ?
O44 H44A 0.882(19) . ?
O44 H44B 0.903(19) . ?
N1 N2 1.325(4) . ?
N1 C6 1.338(4) . ?
N2 C3 1.340(4) . ?
N12 C13 1.351(4) . ?
N12 C17 1.336(5) . ?
N18 C19 1.356(4) . ?
N18 C23 1.338(4) . ?
N24 N25 1.328(4) . ?
N24 C29 1.335(4) . ?
N25 C26 1.338(4) . ?
N35 C36 1.345(5) . ?
N35 C40 1.343(5) . ?
N41 C42 1.350(4) . ?
N41 C46 1.343(4) . ?
N47 N48 1.326(4) . ?
N47 C52 1.340(5) . ?
N48 C49 1.336(4) . ?
N58 C59 1.349(5) . ?
N58 C63 1.341(5) . ?
N64 C65 1.356(5) . ?
N64 C69 1.338(5) . ?
N70 N71 1.330(4) . ?
N70 C75 1.337(4) . ?
N71 C72 1.333(4) . ?
N81 C82 1.353(4) . ?
N81 C86 1.340(4) . ?
N87 C88 1.352(5) . ?
N87 C92 1.339(5) . ?
C3 C4 1.405(5) . ?
C3 C13 1.489(5) . ?
C4 C5 1.391(5) . ?
C4 C7 1.503(4) . ?
C5 C6 1.414(4) . ?
C5 C11 1.504(4) . ?
C6 C19 1.491(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.541(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.528(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.526(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.541(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.389(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(5) . ?
C17 H17 0.9300 . ?
C19 C20 1.386(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.392(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(5) . ?
C23 H23 0.9300 . ?
C26 C27 1.399(5) . ?
C26 C36 1.501(5) . ?
C27 C28 1.398(5) . ?
C27 C30 1.509(5) . ?
C28 C29 1.408(4) . ?
C28 C34 1.498(5) . ?
C29 C42 1.497(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.548(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.536(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.524(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.540(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C36 C37 1.377(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.389(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.368(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.372(6) . ?
C40 H40 0.9300 . ?
C42 C43 1.390(5) . ?
C43 H43A 0.9300 . ?
C43 C44 1.381(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.385(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.380(5) . ?
C46 H46 0.9300 . ?
C49 C50 1.416(6) . ?
C49 C59 1.492(6) . ?
C50 C51 1.390(6) . ?
C50 C53 1.504(5) . ?
C51 C52 1.407(5) . ?
C51 C57 1.510(6) . ?
C52 C65 1.479(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.546(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.399(12) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.491(13) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.613(9) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C59 C60 1.387(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.366(8) . ?
C61 H61 0.9300 . ?
C61 C62 1.379(9) . ?
C62 H62 0.9300 . ?
C62 C63 1.399(7) . ?
C63 H63 0.9300 . ?
C65 C66 1.391(5) . ?
C66 H66 0.9300 . ?
C66 C67 1.396(7) . ?
C67 H67 0.9300 . ?
C67 C68 1.382(8) . ?
C68 H68 0.9300 . ?
C68 C69 1.387(6) . ?
C69 H69 0.9300 . ?
C72 C73 1.400(5) . ?
C72 C82 1.492(5) . ?
C73 C74 1.396(5) . ?
C73 C76 1.500(5) . ?
C74 C75 1.411(5) . ?
C74 C80 1.504(5) . ?
C75 C88 1.498(5) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.543(6) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 H77C 0.9700 . ?
C77 H77D 0.9700 . ?
C77 C78A 1.495(9) . ?
C77 C78B 1.467(15) . ?
C78A H78A 0.9700 . ?
C78A H78B 0.9700 . ?
C78A C79 1.465(10) . ?
C78B H78C 0.9700 . ?
C78B H78D 0.9700 . ?
C78B C79 1.504(13) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 H79C 0.9700 . ?
C79 H79D 0.9700 . ?
C79 C80 1.547(6) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C82 C83 1.395(5) . ?
C83 H83 0.9300 . ?
C83 C84 1.385(5) . ?
C84 H84 0.9300 . ?
C84 C85 1.383(6) . ?
C85 H85 0.9300 . ?
C85 C86 1.387(5) . ?
C86 H86 0.9300 . ?
C88 C89 1.385(5) . ?
C89 H89 0.9300 . ?
C89 C90 1.391(5) . ?
C90 H90 0.9300 . ?
C90 C91 1.384(6) . ?
C91 H91 0.9300 . ?
C91 C92 1.382(5) . ?
C92 H92 0.9300 . ?
Cl16 O17 1.436(3) . ?
Cl16 O18 1.439(3) . ?
Cl16 O19 1.433(3) . ?
Cl16 O20 1.435(3) . ?
Cl36 O32 1.445(9) . ?
Cl36 O33 1.237(9) . ?
Cl36 O34 1.323(10) . ?
Cl36 O39 1.641(9) . ?
Cl37 O6 1.296(9) . ?
Cl37 O38 1.424(18) . ?
Cl37 O39 1.304(9) . ?
Cl37 O40 1.730(16) . ?
O33 O39 1.740(16) . ?
Cl1 O2 1.452(3) . ?
Cl1 O3 1.439(3) . ?
Cl1 O4 1.434(3) . ?
Cl1 O5 1.431(3) . ?
Cl26 O27 1.428(4) . ?
Cl26 O28 1.421(17) . ?
Cl26 O29 1.431(5) . ?
Cl26 O30 1.431(6) . ?
Cl6 O7 1.434(3) . ?
Cl6 O8 1.429(4) . ?
Cl6 O9 1.412(3) . ?
Cl6 O10 1.426(4) . ?
Cl11 O12 1.435(6) . ?
Cl11 O13 1.399(5) . ?
Cl11 O14 1.426(5) . ?
Cl11 O15 1.395(4) . ?
Cl21 O22 1.36(3) . ?
Cl21 O23 1.37(9) . ?
Cl21 O24 1.45(3) . ?
Cl21 O25 1.67(4) . ?
O45 O45 1.68(3) 2_756 ?
O48 C103 1.319(14) . ?
C103 C104 1.471(16) . ?
C104 H10C 0.9600 . ?
C104 H10D 0.9600 . ?
C104 H10E 0.9600 . ?
N93 C94 1.120(7) . ?
C94 C95 1.456(7) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
N111 C112 1.354(13) . ?
C112 C113 1.491(15) . ?
C113 H11C 0.9600 . ?
C113 H11D 0.9600 . ?
C113 H11E 0.9600 . ?
N108 C109 1.142(7) . ?
C109 C110 1.437(9) . ?
C110 H11F 0.9600 . ?
C110 H11G 0.9600 . ?
C110 H11H 0.9600 . ?
N96 C97 1.104(13) . ?
C97 C98 1.472(13) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
N99 C100 1.173(8) . ?
C100 C101 1.565(10) . ?
C101 H10F 0.9600 . ?
C101 H10G 0.9600 . ?
C101 H10H 0.9600 . ?
N105 C106 1.396(13) . ?
C106 C107 1.448(11) . ?
C107 H10I 0.9600 . ?
C107 H10J 0.9600 . ?
C107 H10K 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
O43 Zn1 O41 83.37(9) . . ?
O43 Zn1 N1 93.29(9) . . ?
O43 Zn1 N18 166.37(9) . . ?
O43 Zn1 N24 94.75(9) . . ?
O43 Zn1 N41 99.88(10) . . ?
N1 Zn1 O41 87.22(9) . . ?
N1 Zn1 N24 171.53(10) . . ?
N18 Zn1 O41 88.93(9) . . ?
N18 Zn1 N1 75.06(10) . . ?
N18 Zn1 N24 96.62(10) . . ?
N24 Zn1 O41 91.08(9) . . ?
N41 Zn1 O41 166.34(9) . . ?
N41 Zn1 N1 105.73(10) . . ?
N41 Zn1 N18 90.23(10) . . ?
N41 Zn1 N24 75.47(10) . . ?
O42 Zn2 N2 92.92(9) . . ?
O42 Zn2 N12 97.82(10) . . ?
O42 Zn2 N71 91.93(10) . . ?
O42 Zn2 N81 166.72(10) . . ?
O43 Zn2 O42 84.65(9) . . ?
O43 Zn2 N2 92.56(9) . . ?
O43 Zn2 N12 167.42(10) . . ?
O43 Zn2 N71 92.68(9) . . ?
O43 Zn2 N81 98.33(10) . . ?
N2 Zn2 N12 75.03(10) . . ?
N2 Zn2 N81 99.84(10) . . ?
N12 Zn2 N81 82.10(11) . . ?
N71 Zn2 N2 173.17(10) . . ?
N71 Zn2 N12 99.55(10) . . ?
N71 Zn2 N81 75.06(11) . . ?
O42 Zn3 O44 83.73(9) . . ?
O42 Zn3 N48 94.49(10) . . ?
O42 Zn3 N58 100.10(11) . . ?
O42 Zn3 N70 92.98(10) . . ?
O42 Zn3 N87 166.87(11) . . ?
N48 Zn3 O44 90.67(9) . . ?
N58 Zn3 O44 165.72(11) . . ?
N58 Zn3 N48 75.37(12) . . ?
N58 Zn3 N70 105.53(12) . . ?
N58 Zn3 N87 88.49(11) . . ?
N70 Zn3 O44 87.88(9) . . ?
N70 Zn3 N48 172.19(11) . . ?
N87 Zn3 O44 90.35(10) . . ?
N87 Zn3 N48 97.30(11) . . ?
N87 Zn3 N70 75.04(11) . . ?
O41 Zn4 O44 82.73(9) . . ?
O41 Zn4 N25 93.76(9) . . ?
O41 Zn4 N35 169.93(10) . . ?
O41 Zn4 N47 90.94(10) . . ?
O41 Zn4 N64 96.49(11) . . ?
O44 Zn4 N25 90.07(9) . . ?
O44 Zn4 N35 94.71(10) . . ?
O44 Zn4 N47 92.99(10) . . ?
O44 Zn4 N64 169.45(11) . . ?
N35 Zn4 N25 76.47(11) . . ?
N35 Zn4 N47 98.93(11) . . ?
N47 Zn4 N25 174.69(10) . . ?
N64 Zn4 N25 100.49(12) . . ?
N64 Zn4 N35 87.79(12) . . ?
N64 Zn4 N47 76.48(12) . . ?
Zn1 O41 H41A 108(3) . . ?
Zn1 O41 H41B 114(3) . . ?
Zn4 O41 Zn1 110.66(10) . . ?
Zn4 O41 H41A 102(3) . . ?
Zn4 O41 H41B 111(3) . . ?
H41A O41 H41B 111(4) . . ?
Zn2 O42 H42 112(3) . . ?
Zn3 O42 Zn2 114.18(11) . . ?
Zn3 O42 H42 111(3) . . ?
Zn1 O43 Zn2 114.21(10) . . ?
Zn1 O43 H43 113(3) . . ?
Zn2 O43 H43 110(3) . . ?
Zn3 O44 H44A 114(3) . . ?
Zn3 O44 H44B 102(3) . . ?
Zn4 O44 Zn3 110.66(10) . . ?
Zn4 O44 H44A 109(3) . . ?
Zn4 O44 H44B 108(3) . . ?
H44A O44 H44B 112(4) . . ?
N2 N1 Zn1 118.98(19) . . ?
N2 N1 C6 121.1(3) . . ?
C6 N1 Zn1 117.1(2) . . ?
N1 N2 Zn2 118.83(19) . . ?
N1 N2 C3 120.2(3) . . ?
C3 N2 Zn2 115.9(2) . . ?
C13 N12 Zn2 113.3(2) . . ?
C17 N12 Zn2 122.2(2) . . ?
C17 N12 C13 118.5(3) . . ?
C19 N18 Zn1 115.7(2) . . ?
C23 N18 Zn1 122.5(2) . . ?
C23 N18 C19 119.1(3) . . ?
N25 N24 Zn1 120.61(19) . . ?
N25 N24 C29 120.8(3) . . ?
C29 N24 Zn1 115.9(2) . . ?
N24 N25 Zn4 120.97(19) . . ?
N24 N25 C26 120.8(3) . . ?
C26 N25 Zn4 115.9(2) . . ?
C36 N35 Zn4 113.7(2) . . ?
C40 N35 Zn4 122.1(3) . . ?
C40 N35 C36 119.4(3) . . ?
C42 N41 Zn1 116.2(2) . . ?
C46 N41 Zn1 121.7(2) . . ?
C46 N41 C42 119.4(3) . . ?
N48 N47 Zn4 120.9(2) . . ?
N48 N47 C52 121.5(3) . . ?
C52 N47 Zn4 115.8(2) . . ?
N47 N48 Zn3 121.0(2) . . ?
N47 N48 C49 120.2(3) . . ?
C49 N48 Zn3 116.0(2) . . ?
C59 N58 Zn3 115.2(2) . . ?
C63 N58 Zn3 121.4(3) . . ?
C63 N58 C59 118.9(4) . . ?
C65 N64 Zn4 114.0(3) . . ?
C69 N64 Zn4 122.3(3) . . ?
C69 N64 C65 119.2(3) . . ?
N71 N70 Zn3 119.7(2) . . ?
N71 N70 C75 120.9(3) . . ?
C75 N70 Zn3 117.8(2) . . ?
N70 N71 Zn2 118.5(2) . . ?
N70 N71 C72 120.6(3) . . ?
C72 N71 Zn2 116.5(2) . . ?
C82 N81 Zn2 112.9(2) . . ?
C86 N81 Zn2 121.5(2) . . ?
C86 N81 C82 118.7(3) . . ?
C88 N87 Zn3 116.6(2) . . ?
C92 N87 Zn3 122.5(3) . . ?
C92 N87 C88 119.0(3) . . ?
N2 C3 C4 121.9(3) . . ?
N2 C3 C13 111.5(3) . . ?
C4 C3 C13 126.6(3) . . ?
C3 C4 C7 121.9(3) . . ?
C5 C4 C3 117.7(3) . . ?
C5 C4 C7 120.4(3) . . ?
C4 C5 C6 117.2(3) . . ?
C4 C5 C11 119.2(3) . . ?
C6 C5 C11 123.6(3) . . ?
N1 C6 C5 121.4(3) . . ?
N1 C6 C19 111.9(3) . . ?
C5 C6 C19 126.6(3) . . ?
C4 C7 H7A 109.1 . . ?
C4 C7 H7B 109.1 . . ?
C4 C7 C8 112.5(3) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C7 114.0(3) . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C8 C9 H9A 108.2 . . ?
C8 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 C8 116.3(3) . . ?
C10 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
C9 C10 C11 114.4(3) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C5 C11 C10 111.8(3) . . ?
C5 C11 H11A 109.2 . . ?
C5 C11 H11B 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N12 C13 C3 114.6(3) . . ?
N12 C13 C14 121.9(3) . . ?
C14 C13 C3 123.3(3) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.7(3) . . ?
C17 C16 H16 120.6 . . ?
N12 C17 C16 122.7(4) . . ?
N12 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
N18 C19 C6 114.6(3) . . ?
N18 C19 C20 121.1(3) . . ?
C20 C19 C6 124.2(3) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.3(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.4(3) . . ?
C23 C22 H22 120.8 . . ?
N18 C23 C22 122.7(3) . . ?
N18 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
N25 C26 C27 121.4(3) . . ?
N25 C26 C36 112.3(3) . . ?
C27 C26 C36 126.2(3) . . ?
C26 C27 C30 123.0(3) . . ?
C28 C27 C26 117.8(3) . . ?
C28 C27 C30 119.2(3) . . ?
C27 C28 C29 117.3(3) . . ?
C27 C28 C34 119.4(3) . . ?
C29 C28 C34 123.3(3) . . ?
N24 C29 C28 121.4(3) . . ?
N24 C29 C42 112.6(3) . . ?
C28 C29 C42 125.9(3) . . ?
C27 C30 H30A 109.2 . . ?
C27 C30 H30B 109.2 . . ?
C27 C30 C31 111.9(4) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 C30 112.9(4) . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 108.4 . . ?
C31 C32 H32B 108.4 . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 C31 115.5(3) . . ?
C33 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C32 C33 C34 113.4(3) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C28 C34 C33 112.4(3) . . ?
C28 C34 H34A 109.1 . . ?
C28 C34 H34B 109.1 . . ?
C33 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
N35 C36 C26 114.4(3) . . ?
N35 C36 C37 121.1(4) . . ?
C37 C36 C26 124.5(4) . . ?
C36 C37 H37 120.7 . . ?
C36 C37 C38 118.7(4) . . ?
C38 C37 H37 120.7 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 119.9(4) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.7 . . ?
C38 C39 C40 118.5(4) . . ?
C40 C39 H39 120.7 . . ?
N35 C40 C39 122.1(4) . . ?
N35 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
N41 C42 C29 114.5(3) . . ?
N41 C42 C43 120.8(3) . . ?
C43 C42 C29 124.6(3) . . ?
C42 C43 H43A 120.4 . . ?
C44 C43 C42 119.2(3) . . ?
C44 C43 H43A 120.4 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 120.9 . . ?
C46 C45 C44 118.1(3) . . ?
C46 C45 H45 120.9 . . ?
N41 C46 C45 122.6(3) . . ?
N41 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
N48 C49 C50 121.5(4) . . ?
N48 C49 C59 112.3(3) . . ?
C50 C49 C59 126.0(3) . . ?
C49 C50 C53 123.6(4) . . ?
C51 C50 C49 117.6(3) . . ?
C51 C50 C53 118.8(4) . . ?
C50 C51 C52 117.5(4) . . ?
C50 C51 C57 119.0(4) . . ?
C52 C51 C57 123.4(4) . . ?
N47 C52 C51 121.1(4) . . ?
N47 C52 C65 113.0(3) . . ?
C51 C52 C65 125.8(4) . . ?
C50 C53 H53A 109.0 . . ?
C50 C53 H53B 109.0 . . ?
C50 C53 C54 112.9(4) . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C53 C54 H54A 107.8 . . ?
C53 C54 H54B 107.8 . . ?
H54A C54 H54B 107.1 . . ?
C55 C54 C53 118.1(6) . . ?
C55 C54 H54A 107.8 . . ?
C55 C54 H54B 107.8 . . ?
C54 C55 H55A 108.3 . . ?
C54 C55 H55B 108.3 . . ?
C54 C55 C56 115.8(6) . . ?
H55A C55 H55B 107.4 . . ?
C56 C55 H55A 108.3 . . ?
C56 C55 H55B 108.3 . . ?
C55 C56 H56A 108.0 . . ?
C55 C56 H56B 108.0 . . ?
C55 C56 C57 117.1(5) . . ?
H56A C56 H56B 107.3 . . ?
C57 C56 H56A 108.0 . . ?
C57 C56 H56B 108.0 . . ?
C51 C57 C56 108.4(6) . . ?
C51 C57 H57A 110.0 . . ?
C51 C57 H57B 110.0 . . ?
C56 C57 H57A 110.0 . . ?
C56 C57 H57B 110.0 . . ?
H57A C57 H57B 108.4 . . ?
N58 C59 C49 114.3(3) . . ?
N58 C59 C60 121.7(4) . . ?
C60 C59 C49 123.9(4) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 C59 119.2(5) . . ?
C61 C60 H60 120.4 . . ?
C60 C61 H61 120.2 . . ?
C60 C61 C62 119.7(4) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 120.6 . . ?
C61 C62 C63 118.7(5) . . ?
C63 C62 H62 120.6 . . ?
N58 C63 C62 121.6(5) . . ?
N58 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
N64 C65 C52 115.0(3) . . ?
N64 C65 C66 121.4(4) . . ?
C66 C65 C52 123.5(4) . . ?
C65 C66 H66 120.7 . . ?
C65 C66 C67 118.6(4) . . ?
C67 C66 H66 120.7 . . ?
C66 C67 H67 120.2 . . ?
C68 C67 C66 119.6(4) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 H68 120.7 . . ?
C67 C68 C69 118.5(4) . . ?
C69 C68 H68 120.7 . . ?
N64 C69 C68 122.5(4) . . ?
N64 C69 H69 118.8 . . ?
C68 C69 H69 118.8 . . ?
N71 C72 C73 121.7(3) . . ?
N71 C72 C82 111.8(3) . . ?
C73 C72 C82 126.4(3) . . ?
C72 C73 C76 123.0(3) . . ?
C74 C73 C72 117.7(3) . . ?
C74 C73 C76 119.3(3) . . ?
C73 C74 C75 117.3(3) . . ?
C73 C74 C80 118.6(3) . . ?
C75 C74 C80 124.0(3) . . ?
N70 C75 C74 121.1(3) . . ?
N70 C75 C88 112.4(3) . . ?
C74 C75 C88 126.4(3) . . ?
C73 C76 H76A 109.1 . . ?
C73 C76 H76B 109.1 . . ?
C73 C76 C77 112.6(4) . . ?
H76A C76 H76B 107.8 . . ?
C77 C76 H76A 109.1 . . ?
C77 C76 H76B 109.1 . . ?
C76 C77 H77A 108.5 . . ?
C76 C77 H77B 108.5 . . ?
C76 C77 H77C 107.7 . . ?
C76 C77 H77D 107.7 . . ?
H77A C77 H77B 107.5 . . ?
H77C C77 H77D 107.1 . . ?
C78A C77 C76 115.1(5) . . ?
C78A C77 H77A 108.5 . . ?
C78A C77 H77B 108.5 . . ?
C78B C77 C76 118.3(6) . . ?
C78B C77 H77C 107.7 . . ?
C78B C77 H77D 107.7 . . ?
C77 C78A H78A 107.1 . . ?
C77 C78A H78B 107.1 . . ?
H78A C78A H78B 106.8 . . ?
C79 C78A C77 121.0(7) . . ?
C79 C78A H78A 107.1 . . ?
C79 C78A H78B 107.1 . . ?
C77 C78B H78C 107.3 . . ?
C77 C78B H78D 107.3 . . ?
C77 C78B C79 120.2(11) . . ?
H78C C78B H78D 106.9 . . ?
C79 C78B H78C 107.3 . . ?
C79 C78B H78D 107.3 . . ?
C78A C79 H79A 108.7 . . ?
C78A C79 H79B 108.7 . . ?
C78A C79 C80 114.4(5) . . ?
C78B C79 H79C 108.0 . . ?
C78B C79 H79D 108.0 . . ?
C78B C79 C80 117.3(5) . . ?
H79A C79 H79B 107.6 . . ?
H79C C79 H79D 107.2 . . ?
C80 C79 H79A 108.7 . . ?
C80 C79 H79B 108.7 . . ?
C80 C79 H79C 108.0 . . ?
C80 C79 H79D 108.0 . . ?
C74 C80 C79 111.4(3) . . ?
C74 C80 H80A 109.3 . . ?
C74 C80 H80B 109.3 . . ?
C79 C80 H80A 109.3 . . ?
C79 C80 H80B 109.3 . . ?
H80A C80 H80B 108.0 . . ?
N81 C82 C72 114.2(3) . . ?
N81 C82 C83 121.9(3) . . ?
C83 C82 C72 123.7(3) . . ?
C82 C83 H83 120.8 . . ?
C84 C83 C82 118.5(3) . . ?
C84 C83 H83 120.8 . . ?
C83 C84 H84 120.2 . . ?
C85 C84 C83 119.7(3) . . ?
C85 C84 H84 120.2 . . ?
C84 C85 H85 120.7 . . ?
C84 C85 C86 118.6(3) . . ?
C86 C85 H85 120.7 . . ?
N81 C86 C85 122.5(3) . . ?
N81 C86 H86 118.7 . . ?
C85 C86 H86 118.7 . . ?
N87 C88 C75 114.5(3) . . ?
N87 C88 C89 121.2(3) . . ?
C89 C88 C75 124.2(3) . . ?
C88 C89 H89 120.4 . . ?
C88 C89 C90 119.2(4) . . ?
C90 C89 H89 120.4 . . ?
C89 C90 H90 120.3 . . ?
C91 C90 C89 119.4(4) . . ?
C91 C90 H90 120.3 . . ?
C90 C91 H91 120.9 . . ?
C92 C91 C90 118.2(4) . . ?
C92 C91 H91 120.9 . . ?
N87 C92 C91 122.8(4) . . ?
N87 C92 H92 118.6 . . ?
C91 C92 H92 118.6 . . ?
O17 Cl16 O18 109.78(17) . . ?
O19 Cl16 O17 109.94(19) . . ?
O19 Cl16 O18 108.9(2) . . ?
O19 Cl16 O20 109.20(19) . . ?
O20 Cl16 O17 110.04(16) . . ?
O20 Cl16 O18 109.02(18) . . ?
O32 Cl36 O39 96.7(5) . . ?
O33 Cl36 O32 124.5(11) . . ?
O33 Cl36 O34 109.3(7) . . ?
O33 Cl36 O39 72.9(8) . . ?
O34 Cl36 O32 108.7(7) . . ?
O34 Cl36 O39 144.8(7) . . ?
O6 Cl37 O38 106.3(11) . . ?
O6 Cl37 O39 104.7(8) . . ?
O6 Cl37 O40 122.7(13) . . ?
O38 Cl37 O40 102.8(10) . . ?
O39 Cl37 O38 109.9(11) . . ?
O39 Cl37 O40 110.1(9) . . ?
Cl36 O33 O39 64.3(6) . . ?
Cl36 O39 O33 42.8(4) . . ?
O3 Cl1 O2 108.53(17) . . ?
O4 Cl1 O2 109.34(18) . . ?
O4 Cl1 O3 110.24(18) . . ?
O5 Cl1 O2 109.29(17) . . ?
O5 Cl1 O3 109.53(19) . . ?
O5 Cl1 O4 109.88(18) . . ?
O27 Cl26 O29 109.2(3) . . ?
O27 Cl26 O30 111.7(4) . . ?
O28 Cl26 O27 109.8(7) . . ?
O28 Cl26 O29 109.9(7) . . ?
O28 Cl26 O30 107.2(8) . . ?
O30 Cl26 O29 109.0(3) . . ?
O8 Cl6 O7 109.5(2) . . ?
O9 Cl6 O7 110.3(2) . . ?
O9 Cl6 O8 109.0(3) . . ?
O9 Cl6 O10 109.0(3) . . ?
O10 Cl6 O7 109.7(2) . . ?
O10 Cl6 O8 109.3(3) . . ?
O13 Cl11 O12 108.2(3) . . ?
O13 Cl11 O14 105.4(4) . . ?
O14 Cl11 O12 109.3(3) . . ?
O15 Cl11 O12 113.5(4) . . ?
O15 Cl11 O13 110.8(3) . . ?
O15 Cl11 O14 109.4(3) . . ?
O22 Cl21 O23 108(4) . . ?
O22 Cl21 O24 107.2(19) . . ?
O22 Cl21 O25 106.4(18) . . ?
O23 Cl21 O24 113(4) . . ?
O23 Cl21 O25 115(5) . . ?
O24 Cl21 O25 107.7(16) . . ?
O48 C103 C104 174.3(14) . . ?
C103 C104 H10C 109.5 . . ?
C103 C104 H10D 109.5 . . ?
C103 C104 H10E 109.5 . . ?
H10C C104 H10D 109.5 . . ?
H10C C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
N93 C94 C95 177.8(6) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N111 C112 C113 167.9(9) . . ?
C112 C113 H11C 109.5 . . ?
C112 C113 H11D 109.5 . . ?
C112 C113 H11E 109.5 . . ?
H11C C113 H11D 109.5 . . ?
H11C C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
N108 C109 C110 178.3(6) . . ?
C109 C110 H11F 109.5 . . ?
C109 C110 H11G 109.5 . . ?
C109 C110 H11H 109.5 . . ?
H11F C110 H11G 109.5 . . ?
H11F C110 H11H 109.5 . . ?
H11G C110 H11H 109.5 . . ?
N96 C97 C98 178.0(10) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N99 C100 C101 174.4(7) . . ?
C100 C101 H10F 109.5 . . ?
C100 C101 H10G 109.5 . . ?
C100 C101 H10H 109.5 . . ?
H10F C101 H10G 109.5 . . ?
H10F C101 H10H 109.5 . . ?
H10G C101 H10H 109.5 . . ?
N105 C106 C107 166.9(9) . . ?
C106 C107 H10I 109.5 . . ?
C106 C107 H10J 109.5 . . ?
C106 C107 H10K 109.5 . . ?
H10I C107 H10J 109.5 . . ?
H10I C107 H10K 109.5 . . ?
H10J C107 H10K 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O41 H41A O42 0.880(19) 1.67(2) 2.538(3) 170(4) .
O42 H42 O39 0.879(19) 1.99(3) 2.811(6) 156(4) .
O44 H44A N99 0.882(19) 1.90(2) 2.775(5) 172(4) .
O44 H44B O43 0.903(19) 1.67(2) 2.564(3) 170(4) .

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 N1 N2 Zn2 7.9(3) . . . . ?
Zn1 N1 N2 C3 161.7(2) . . . . ?
Zn1 N1 C6 C5 -155.3(2) . . . . ?
Zn1 N1 C6 C19 21.9(3) . . . . ?
Zn1 N18 C19 C6 19.4(3) . . . . ?
Zn1 N18 C19 C20 -157.9(2) . . . . ?
Zn1 N18 C23 C22 159.8(3) . . . . ?
Zn1 N24 N25 Zn4 -1.2(3) . . . . ?
Zn1 N24 N25 C26 160.8(2) . . . . ?
Zn1 N24 C29 C28 -155.4(2) . . . . ?
Zn1 N24 C29 C42 21.7(3) . . . . ?
Zn1 N41 C42 C29 18.1(4) . . . . ?
Zn1 N41 C42 C43 -158.2(3) . . . . ?
Zn1 N41 C46 C45 160.2(3) . . . . ?
Zn2 N2 C3 C4 148.0(2) . . . . ?
Zn2 N2 C3 C13 -29.6(3) . . . . ?
Zn2 N12 C13 C3 -23.6(3) . . . . ?
Zn2 N12 C13 C14 150.3(3) . . . . ?
Zn2 N12 C17 C16 -148.0(3) . . . . ?
Zn2 N71 C72 C73 150.2(3) . . . . ?
Zn2 N71 C72 C82 -26.7(3) . . . . ?
Zn2 N81 C82 C72 -26.8(4) . . . . ?
Zn2 N81 C82 C83 148.3(3) . . . . ?
Zn2 N81 C86 C85 -147.1(3) . . . . ?
Zn3 N48 C49 C50 -154.5(3) . . . . ?
Zn3 N48 C49 C59 21.2(4) . . . . ?
Zn3 N58 C59 C49 24.3(4) . . . . ?
Zn3 N58 C59 C60 -152.4(3) . . . . ?
Zn3 N58 C63 C62 154.0(3) . . . . ?
Zn3 N70 N71 Zn2 10.6(3) . . . . ?
Zn3 N70 N71 C72 166.4(2) . . . . ?
Zn3 N70 C75 C74 -159.6(2) . . . . ?
Zn3 N70 C75 C88 18.4(3) . . . . ?
Zn3 N87 C88 C75 15.4(4) . . . . ?
Zn3 N87 C88 C89 -160.9(3) . . . . ?
Zn3 N87 C92 C91 163.0(3) . . . . ?
Zn4 N25 C26 C27 157.0(3) . . . . ?
Zn4 N25 C26 C36 -19.4(4) . . . . ?
Zn4 N35 C36 C26 -26.6(4) . . . . ?
Zn4 N35 C36 C37 150.3(4) . . . . ?
Zn4 N35 C40 C39 -152.4(4) . . . . ?
Zn4 N47 N48 Zn3 -5.0(3) . . . . ?
Zn4 N47 N48 C49 -165.1(2) . . . . ?
Zn4 N47 C52 C51 158.9(3) . . . . ?
Zn4 N47 C52 C65 -19.1(4) . . . . ?
Zn4 N64 C65 C52 -22.4(4) . . . . ?
Zn4 N64 C65 C66 152.4(4) . . . . ?
Zn4 N64 C69 C68 -153.7(4) . . . . ?
N1 N2 C3 C4 -6.5(5) . . . . ?
N1 N2 C3 C13 175.9(3) . . . . ?
N1 C6 C19 N18 -27.0(4) . . . . ?
N1 C6 C19 C20 150.2(3) . . . . ?
N2 N1 C6 C5 5.6(4) . . . . ?
N2 N1 C6 C19 -177.3(3) . . . . ?
N2 C3 C4 C5 4.9(5) . . . . ?
N2 C3 C4 C7 -172.9(3) . . . . ?
N2 C3 C13 N12 35.4(4) . . . . ?
N2 C3 C13 C14 -138.4(3) . . . . ?
N12 C13 C14 C15 1.3(5) . . . . ?
N18 C19 C20 C21 -3.9(5) . . . . ?
N24 N25 C26 C27 -5.9(5) . . . . ?
N24 N25 C26 C36 177.7(3) . . . . ?
N24 C29 C42 N41 -26.3(4) . . . . ?
N24 C29 C42 C43 149.9(3) . . . . ?
N25 N24 C29 C28 6.0(5) . . . . ?
N25 N24 C29 C42 -176.8(3) . . . . ?
N25 C26 C27 C28 5.2(5) . . . . ?
N25 C26 C27 C30 -172.2(4) . . . . ?
N25 C26 C36 N35 30.7(5) . . . . ?
N25 C26 C36 C37 -146.0(5) . . . . ?
N35 C36 C37 C38 5.3(9) . . . . ?
N41 C42 C43 C44 -3.7(5) . . . . ?
N47 N48 C49 C50 6.6(5) . . . . ?
N47 N48 C49 C59 -177.7(3) . . . . ?
N47 C52 C65 N64 27.6(5) . . . . ?
N47 C52 C65 C66 -147.1(4) . . . . ?
N48 N47 C52 C51 -5.9(5) . . . . ?
N48 N47 C52 C65 176.1(3) . . . . ?
N48 C49 C50 C51 -5.1(5) . . . . ?
N48 C49 C50 C53 172.5(3) . . . . ?
N48 C49 C59 N58 -30.0(4) . . . . ?
N48 C49 C59 C60 146.6(4) . . . . ?
N58 C59 C60 C61 -4.5(6) . . . . ?
N64 C65 C66 C67 4.6(8) . . . . ?
N70 N71 C72 C73 -6.0(5) . . . . ?
N70 N71 C72 C82 177.1(3) . . . . ?
N70 C75 C88 N87 -22.0(4) . . . . ?
N70 C75 C88 C89 154.3(3) . . . . ?
N71 N70 C75 C74 6.0(5) . . . . ?
N71 N70 C75 C88 -176.0(3) . . . . ?
N71 C72 C73 C74 3.7(5) . . . . ?
N71 C72 C73 C76 -174.7(3) . . . . ?
N71 C72 C82 N81 35.7(4) . . . . ?
N71 C72 C82 C83 -139.3(4) . . . . ?
N81 C82 C83 C84 1.6(6) . . . . ?
N87 C88 C89 C90 -3.7(5) . . . . ?
C3 C4 C5 C6 1.6(4) . . . . ?
C3 C4 C5 C11 -177.8(3) . . . . ?
C3 C4 C7 C8 -112.8(4) . . . . ?
C3 C13 C14 C15 174.7(3) . . . . ?
C4 C3 C13 N12 -142.1(3) . . . . ?
C4 C3 C13 C14 44.1(5) . . . . ?
C4 C5 C6 N1 -6.8(4) . . . . ?
C4 C5 C6 C19 176.5(3) . . . . ?
C4 C5 C11 C10 -69.5(4) . . . . ?
C4 C7 C8 C9 -80.7(4) . . . . ?
C5 C4 C7 C8 69.5(4) . . . . ?
C5 C6 C19 N18 150.0(3) . . . . ?
C5 C6 C19 C20 -32.8(5) . . . . ?
C6 N1 N2 Zn2 -152.6(2) . . . . ?
C6 N1 N2 C3 1.2(4) . . . . ?
C6 C5 C11 C10 111.2(4) . . . . ?
C6 C19 C20 C21 179.1(3) . . . . ?
C7 C4 C5 C6 179.4(3) . . . . ?
C7 C4 C5 C11 0.0(5) . . . . ?
C7 C8 C9 C10 57.7(4) . . . . ?
C8 C9 C10 C11 -58.7(4) . . . . ?
C9 C10 C11 C5 82.2(4) . . . . ?
C11 C5 C6 N1 172.6(3) . . . . ?
C11 C5 C6 C19 -4.2(5) . . . . ?
C13 N12 C17 C16 3.0(5) . . . . ?
C13 C3 C4 C5 -177.9(3) . . . . ?
C13 C3 C4 C7 4.4(5) . . . . ?
C13 C14 C15 C16 0.9(6) . . . . ?
C14 C15 C16 C17 -1.1(6) . . . . ?
C15 C16 C17 N12 -0.9(6) . . . . ?
C17 N12 C13 C3 -177.1(3) . . . . ?
C17 N12 C13 C14 -3.2(5) . . . . ?
C19 N18 C23 C22 -0.8(5) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
C20 C21 C22 C23 2.6(5) . . . . ?
C21 C22 C23 N18 -2.5(5) . . . . ?
C23 N18 C19 C6 -178.6(3) . . . . ?
C23 N18 C19 C20 4.1(5) . . . . ?
C26 C27 C28 C29 0.8(5) . . . . ?
C26 C27 C28 C34 -177.6(3) . . . . ?
C26 C27 C30 C31 -112.6(4) . . . . ?
C26 C36 C37 C38 -178.3(6) . . . . ?
C27 C26 C36 N35 -145.5(4) . . . . ?
C27 C26 C36 C37 37.8(7) . . . . ?
C27 C28 C29 N24 -6.3(5) . . . . ?
C27 C28 C29 C42 176.9(3) . . . . ?
C27 C28 C34 C33 -70.0(4) . . . . ?
C27 C30 C31 C32 -83.2(5) . . . . ?
C28 C27 C30 C31 70.1(5) . . . . ?
C28 C29 C42 N41 150.7(3) . . . . ?
C28 C29 C42 C43 -33.1(5) . . . . ?
C29 N24 N25 Zn4 -161.9(2) . . . . ?
C29 N24 N25 C26 0.2(5) . . . . ?
C29 C28 C34 C33 111.8(4) . . . . ?
C29 C42 C43 C44 -179.7(3) . . . . ?
C30 C27 C28 C29 178.3(4) . . . . ?
C30 C27 C28 C34 0.0(5) . . . . ?
C30 C31 C32 C33 60.7(6) . . . . ?
C31 C32 C33 C34 -60.5(6) . . . . ?
C32 C33 C34 C28 83.3(4) . . . . ?
C34 C28 C29 N24 171.9(3) . . . . ?
C34 C28 C29 C42 -4.8(5) . . . . ?
C36 N35 C40 C39 1.5(7) . . . . ?
C36 C26 C27 C28 -178.9(3) . . . . ?
C36 C26 C27 C30 3.7(6) . . . . ?
C36 C37 C38 C39 -0.5(11) . . . . ?
C37 C38 C39 C40 -3.6(11) . . . . ?
C38 C39 C40 N35 3.2(9) . . . . ?
C40 N35 C36 C26 177.4(4) . . . . ?
C40 N35 C36 C37 -5.7(7) . . . . ?
C42 N41 C46 C45 -0.2(5) . . . . ?
C42 C43 C44 C45 1.2(6) . . . . ?
C43 C44 C45 C46 1.7(6) . . . . ?
C44 C45 C46 N41 -2.3(6) . . . . ?
C46 N41 C42 C29 179.6(3) . . . . ?
C46 N41 C42 C43 3.2(5) . . . . ?
C49 C50 C51 C52 -1.7(5) . . . . ?
C49 C50 C51 C57 176.5(4) . . . . ?
C49 C50 C53 C54 113.2(5) . . . . ?
C49 C59 C60 C61 179.1(4) . . . . ?
C50 C49 C59 N58 145.5(4) . . . . ?
C50 C49 C59 C60 -37.9(6) . . . . ?
C50 C51 C52 N47 7.1(5) . . . . ?
C50 C51 C52 C65 -175.2(4) . . . . ?
C50 C51 C57 C56 68.4(5) . . . . ?
C50 C53 C54 C55 81.1(7) . . . . ?
C51 C50 C53 C54 -69.3(6) . . . . ?
C51 C52 C65 N64 -150.3(4) . . . . ?
C51 C52 C65 C66 35.0(7) . . . . ?
C52 N47 N48 Zn3 159.1(2) . . . . ?
C52 N47 N48 C49 -1.1(5) . . . . ?
C52 C51 C57 C56 -113.5(5) . . . . ?
C52 C65 C66 C67 179.0(5) . . . . ?
C53 C50 C51 C52 -179.3(3) . . . . ?
C53 C50 C51 C57 -1.2(6) . . . . ?
C53 C54 C55 C56 -54.4(10) . . . . ?
C54 C55 C56 C57 56.4(11) . . . . ?
C55 C56 C57 C51 -82.0(8) . . . . ?
C57 C51 C52 N47 -171.0(4) . . . . ?
C57 C51 C52 C65 6.7(7) . . . . ?
C59 N58 C63 C62 -1.0(6) . . . . ?
C59 C49 C50 C51 179.8(3) . . . . ?
C59 C49 C50 C53 -2.6(6) . . . . ?
C59 C60 C61 C62 1.9(7) . . . . ?
C60 C61 C62 C63 1.0(7) . . . . ?
C61 C62 C63 N58 -1.5(7) . . . . ?
C63 N58 C59 C49 -179.3(3) . . . . ?
C63 N58 C59 C60 4.0(6) . . . . ?
C65 N64 C69 C68 1.1(7) . . . . ?
C65 C66 C67 C68 -1.7(9) . . . . ?
C66 C67 C68 C69 -1.4(9) . . . . ?
C67 C68 C69 N64 1.8(8) . . . . ?
C69 N64 C65 C52 -179.1(4) . . . . ?
C69 N64 C65 C66 -4.3(6) . . . . ?
C72 C73 C74 C75 3.1(5) . . . . ?
C72 C73 C74 C80 -176.4(3) . . . . ?
C72 C73 C76 C77 -113.1(4) . . . . ?
C72 C82 C83 C84 176.2(3) . . . . ?
C73 C72 C82 N81 -141.0(3) . . . . ?
C73 C72 C82 C83 44.0(5) . . . . ?
C73 C74 C75 N70 -7.9(5) . . . . ?
C73 C74 C75 C88 174.4(3) . . . . ?
C73 C74 C80 C79 -72.3(5) . . . . ?
C73 C76 C77 C78A -77.5(7) . . . . ?
C73 C76 C77 C78B -33.7(10) . . . . ?
C74 C73 C76 C77 68.5(5) . . . . ?
C74 C75 C88 N87 155.9(3) . . . . ?
C74 C75 C88 C89 -27.8(5) . . . . ?
C75 N70 N71 Zn2 -154.6(2) . . . . ?
C75 N70 N71 C72 1.1(4) . . . . ?
C75 C74 C80 C79 108.2(4) . . . . ?
C75 C88 C89 C90 -179.7(3) . . . . ?
C76 C73 C74 C75 -178.4(3) . . . . ?
C76 C73 C74 C80 2.1(5) . . . . ?
C76 C77 C78A C79 51.8(12) . . . . ?
C76 C77 C78B C79 -45.3(15) . . . . ?
C77 C78A C79 C78B 51.3(10) . . . . ?
C77 C78A C79 C80 -52.6(11) . . . . ?
C77 C78B C79 C78A -52.1(12) . . . . ?
C77 C78B C79 C80 43.7(15) . . . . ?
C78A C77 C78B C79 50.4(11) . . . . ?
C78A C79 C80 C74 80.2(7) . . . . ?
C78B C77 C78A C79 -53.0(10) . . . . ?
C78B C79 C80 C74 36.8(10) . . . . ?
C80 C74 C75 N70 171.5(3) . . . . ?
C80 C74 C75 C88 -6.2(5) . . . . ?
C82 N81 C86 C85 1.7(5) . . . . ?
C82 C72 C73 C74 -179.9(3) . . . . ?
C82 C72 C73 C76 1.7(5) . . . . ?
C82 C83 C84 C85 1.2(6) . . . . ?
C83 C84 C85 C86 -2.5(6) . . . . ?
C84 C85 C86 N81 1.0(6) . . . . ?
C86 N81 C82 C72 -178.1(3) . . . . ?
C86 N81 C82 C83 -3.0(5) . . . . ?
C88 N87 C92 C91 -0.6(5) . . . . ?
C88 C89 C90 C91 0.8(6) . . . . ?
C89 C90 C91 C92 2.1(6) . . . . ?
C90 C91 C92 N87 -2.2(6) . . . . ?
C92 N87 C88 C75 180.0(3) . . . . ?
C92 N87 C88 C89 3.6(5) . . . . ?
Cl36 O33 O39 Cl37 -23.5(10) . . . . ?
O6 Cl37 O39 Cl36 83.4(15) . . . . ?
O6 Cl37 O39 O33 175(2) . . . . ?
O32 Cl36 O33 O39 -86.4(10) . . . . ?
O32 Cl36 O39 Cl37 -165.0(16) . . . . ?
O32 Cl36 O39 O33 124.1(12) . . . . ?
O33 Cl36 O39 Cl37 70.9(17) . . . . ?
O34 Cl36 O33 O39 143.0(8) . . . . ?
O34 Cl36 O39 Cl37 -28.4(12) . . . . ?
O34 Cl36 O39 O33 -99.4(15) . . . . ?
O38 Cl37 O39 Cl36 -162.9(18) . . . . ?
O38 Cl37 O39 O33 -71.5(15) . . . . ?
O40 Cl37 O39 Cl36 -50.3(14) . . . . ?
O40 Cl37 O39 O33 41.0(11) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1001721'
