# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Atsuhiro Osuka'
_publ_contact_author_email       OSUKA@KUCHEM.KYOTO-U.AC.JP

_publ_section_title              
;
A meso-meso Directly Linked Octamerix Porphyrin Square
;
loop_
_publ_author_name
'Atsuhiro Osuka'
'Naoki Aratani'

# Attachment '5a.CIF'

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 683676'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
'anti-meso-meso-linked zinc(ii) porphyrin trimer'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132.50 H151.41 Cl7.59 N12 O4.70 Zn3'
_chemical_formula_weight         2452.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.299(3)
_cell_length_b                   14.420(4)
_cell_length_c                   24.109(8)
_cell_angle_alpha                92.761(10)
_cell_angle_beta                 90.922(13)
_cell_angle_gamma                105.825(10)
_cell_volume                     3105.2(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    24799
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1287
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7157
_exptl_absorpt_correction_T_max  0.8899
_exptl_absorpt_process_details   
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10.00
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30819
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.49
_reflns_number_total             14119
_reflns_number_gt                11085
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'CrystalStructure 3.8'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0782P)^2^+2.1704P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14119
_refine_ls_number_parameters     900
_refine_ls_number_restraints     215
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2193(3) 0.19452(17) 0.34638(10) 0.0230(5) Uani 1 1 d . . .
C2 C 0.3449(3) 0.25693(18) 0.32054(10) 0.0267(5) Uani 1 1 d . . .
H1 H 0.4177 0.3100 0.3382 0.032 Uiso 1 1 calc R . .
C3 C 0.3406(3) 0.22642(18) 0.26652(10) 0.0257(5) Uani 1 1 d . . .
H2 H 0.4094 0.2539 0.2391 0.031 Uiso 1 1 calc R . .
C4 C 0.2114(3) 0.14417(17) 0.25836(10) 0.0209(5) Uani 1 1 d . . .
C5 C 0.1681(3) 0.09059(17) 0.20766(9) 0.0195(4) Uani 1 1 d . . .
C6 C 0.0448(3) 0.00966(16) 0.19960(9) 0.0193(4) Uani 1 1 d . . .
C7 C 0.0064(3) -0.04778(17) 0.14810(10) 0.0235(5) Uani 1 1 d . . .
H3 H 0.0585 -0.0372 0.1144 0.028 Uiso 1 1 calc R . .
C8 C -0.1179(3) -0.11959(17) 0.15695(10) 0.0235(5) Uani 1 1 d . . .
H4 H -0.1703 -0.1685 0.1304 0.028 Uiso 1 1 calc R . .
C9 C -0.1562(3) -0.10826(17) 0.21396(9) 0.0205(5) Uani 1 1 d . . .
C10 C -0.2764(3) -0.17107(17) 0.23941(10) 0.0224(5) Uani 1 1 d . . .
C11 C -0.3085(3) -0.16556(18) 0.29582(10) 0.0265(5) Uani 1 1 d . . .
C12 C -0.4247(3) -0.2341(2) 0.32342(12) 0.0368(6) Uani 1 1 d . . .
H5 H -0.4937 -0.2901 0.3067 0.044 Uiso 1 1 calc R . .
C13 C -0.4163(3) -0.2033(2) 0.37747(12) 0.0380(7) Uani 1 1 d . . .
H6 H -0.4776 -0.2341 0.4061 0.046 Uiso 1 1 calc R . .
C14 C -0.2974(3) -0.1153(2) 0.38365(11) 0.0298(6) Uani 1 1 d . . .
C15 C -0.2551(3) -0.0594(2) 0.43296(10) 0.0300(6) Uani 1 1 d . . .
H7 H -0.3141 -0.0799 0.4642 0.036 Uiso 1 1 calc R . .
C16 C -0.1362(3) 0.02307(19) 0.44154(10) 0.0260(5) Uani 1 1 d . . .
C17 C -0.0955(3) 0.07665(19) 0.49392(10) 0.0271(5) Uani 1 1 d . . .
H8 H -0.1462 0.0636 0.5278 0.032 Uiso 1 1 calc R . .
C18 C 0.0292(3) 0.14951(18) 0.48591(10) 0.0250(5) Uani 1 1 d . . .
H9 H 0.0825 0.1968 0.5131 0.030 Uiso 1 1 calc R . .
C19 C 0.0649(3) 0.14120(17) 0.42826(10) 0.0226(5) Uani 1 1 d . . .
C20 C 0.1846(3) 0.20295(17) 0.40276(10) 0.0229(5) Uani 1 1 d . . .
C21 C 0.2622(3) 0.12136(16) 0.15854(9) 0.0200(4) Uani 1 1 d . . .
C22 C 0.2079(3) 0.16110(17) 0.11428(9) 0.0206(5) Uani 1 1 d . . .
H10 H 0.1108 0.1705 0.1158 0.025 Uiso 1 1 calc R . .
C23 C 0.2929(3) 0.18760(16) 0.06753(9) 0.0200(4) Uani 1 1 d . . .
C24 C 0.4339(3) 0.17194(17) 0.06629(10) 0.0216(5) Uani 1 1 d . . .
H11 H 0.4922 0.1884 0.0344 0.026 Uiso 1 1 calc R . .
C25 C 0.4930(3) 0.13261(17) 0.11065(10) 0.0218(5) Uani 1 1 d . . .
C26 C 0.4053(3) 0.10773(17) 0.15632(10) 0.0215(5) Uani 1 1 d . . .
H12 H 0.4429 0.0809 0.1867 0.026 Uiso 1 1 calc R . .
C27 C 0.2261(3) 0.22966(18) 0.01913(10) 0.0221(5) Uani 1 1 d . . .
C28 C 0.1809(3) 0.31937(19) 0.04013(11) 0.0298(6) Uani 1 1 d . . .
H13 H 0.1329 0.3436 0.0096 0.045 Uiso 1 1 calc R . .
H14 H 0.2701 0.3695 0.0539 0.045 Uiso 1 1 calc R . .
H15 H 0.1108 0.3025 0.0703 0.045 Uiso 1 1 calc R . .
C29 C 0.3365(3) 0.25859(19) -0.02756(10) 0.0272(5) Uani 1 1 d . . .
H16 H 0.3610 0.2012 -0.0435 0.041 Uiso 1 1 calc R . .
H17 H 0.4280 0.3051 -0.0126 0.041 Uiso 1 1 calc R . .
H18 H 0.2913 0.2880 -0.0565 0.041 Uiso 1 1 calc R . .
C30 C 0.0874(3) 0.1527(2) -0.00498(10) 0.0272(5) Uani 1 1 d . . .
H19 H 0.1169 0.0959 -0.0191 0.041 Uiso 1 1 calc R . .
H20 H 0.0424 0.1791 -0.0354 0.041 Uiso 1 1 calc R . .
H21 H 0.0145 0.1340 0.0242 0.041 Uiso 1 1 calc R . .
C31 C 0.6508(3) 0.11872(19) 0.10716(11) 0.0265(5) Uani 1 1 d . . .
C32 C 0.7620(3) 0.2142(2) 0.09479(15) 0.0426(7) Uani 1 1 d . . .
H22 H 0.7624 0.2625 0.1249 0.064 Uiso 1 1 calc R . .
H23 H 0.7328 0.2365 0.0597 0.064 Uiso 1 1 calc R . .
H24 H 0.8623 0.2050 0.0919 0.064 Uiso 1 1 calc R . .
C33 C 0.6535(3) 0.0443(2) 0.05974(15) 0.0427(7) Uani 1 1 d . . .
H25 H 0.7535 0.0343 0.0582 0.064 Uiso 1 1 calc R . .
H26 H 0.6287 0.0681 0.0244 0.064 Uiso 1 1 calc R . .
H27 H 0.5800 -0.0169 0.0663 0.064 Uiso 1 1 calc R . .
C34 C 0.7016(4) 0.0856(3) 0.16116(14) 0.0564(10) Uani 1 1 d . . .
H28 H 0.6962 0.1317 0.1917 0.085 Uiso 1 1 calc R . .
H29 H 0.8049 0.0819 0.1581 0.085 Uiso 1 1 calc R . .
H30 H 0.6365 0.0217 0.1685 0.085 Uiso 1 1 calc R . .
C35 C -0.3745(3) -0.25260(17) 0.20307(10) 0.0232(5) Uani 1 1 d . . .
C36 C -0.5065(3) -0.24302(18) 0.18013(10) 0.0255(5) Uani 1 1 d . . .
H31 H -0.5356 -0.1857 0.1882 0.031 Uiso 1 1 calc R . .
C37 C -0.5978(3) -0.31649(19) 0.14514(10) 0.0261(5) Uani 1 1 d . . .
C38 C -0.5516(3) -0.39933(18) 0.13446(10) 0.0264(5) Uani 1 1 d . . .
H32 H -0.6129 -0.4501 0.1110 0.032 Uiso 1 1 calc R . .
C39 C -0.4183(3) -0.41089(17) 0.15690(11) 0.0255(5) Uani 1 1 d . . .
C40 C -0.3306(3) -0.33610(17) 0.19152(10) 0.0254(5) Uani 1 1 d . . .
H33 H -0.2397 -0.3422 0.2074 0.031 Uiso 1 1 calc R . .
C41 C -0.7430(3) -0.3025(2) 0.12026(12) 0.0344(6) Uani 1 1 d . . .
C42 C -0.8456(3) -0.2896(3) 0.16725(14) 0.0441(7) Uani 1 1 d . . .
H34 H -0.8697 -0.3473 0.1889 0.066 Uiso 1 1 calc R . .
H35 H -0.9379 -0.2800 0.1515 0.066 Uiso 1 1 calc R . .
H36 H -0.7948 -0.2332 0.1914 0.066 Uiso 1 1 calc R . .
C43 C -0.7069(4) -0.2113(3) 0.08715(15) 0.0514(9) Uani 1 1 d . . .
H37 H -0.6575 -0.1552 0.1118 0.077 Uiso 1 1 calc R . .
H38 H -0.7998 -0.2023 0.0715 0.077 Uiso 1 1 calc R . .
H39 H -0.6404 -0.2181 0.0570 0.077 Uiso 1 1 calc R . .
C44 C -0.8269(4) -0.3892(3) 0.08188(16) 0.0565(10) Uani 1 1 d . . .
H40 H -0.7649 -0.3960 0.0503 0.085 Uiso 1 1 calc R . .
H41 H -0.9209 -0.3789 0.0683 0.085 Uiso 1 1 calc R . .
H42 H -0.8484 -0.4480 0.1026 0.085 Uiso 1 1 calc R . .
C45 C -0.3743(3) -0.50447(19) 0.14321(12) 0.0330(6) Uani 1 1 d . . .
C46 C -0.3698(4) -0.5211(2) 0.07927(14) 0.0468(8) Uani 1 1 d . . .
H43 H -0.3529 -0.5842 0.0705 0.070 Uiso 1 1 calc R . .
H44 H -0.2884 -0.4704 0.0648 0.070 Uiso 1 1 calc R . .
H45 H -0.4652 -0.5190 0.0622 0.070 Uiso 1 1 calc R . .
C47 C -0.4912(4) -0.5892(2) 0.16514(14) 0.0455(8) Uani 1 1 d . . .
H46 H -0.4624 -0.6488 0.1571 0.068 Uiso 1 1 calc R . .
H47 H -0.5884 -0.5943 0.1471 0.068 Uiso 1 1 calc R . .
H48 H -0.4981 -0.5790 0.2054 0.068 Uiso 1 1 calc R . .
C48 C -0.2208(4) -0.5009(3) 0.1670(2) 0.0682(13) Uani 1 1 d . . .
H49 H -0.2219 -0.4958 0.2077 0.102 Uiso 1 1 calc R . .
H50 H -0.1468 -0.4447 0.1537 0.102 Uiso 1 1 calc R . .
H51 H -0.1945 -0.5599 0.1550 0.102 Uiso 1 1 calc R . .
C49 C 0.4188(3) 0.28732(18) 0.45735(10) 0.0240(5) Uani 1 1 d . . .
C50 C 0.4759(3) 0.20436(18) 0.45325(10) 0.0257(5) Uani 1 1 d . . .
H52 H 0.4272 0.1432 0.4357 0.031 Uiso 1 1 calc R . .
C51 C 0.6130(3) 0.23000(18) 0.47920(10) 0.0265(5) Uani 1 1 d . . .
H53 H 0.6775 0.1898 0.4838 0.032 Uiso 1 1 calc R . .
C52 C 0.6421(3) 0.33017(18) 0.49859(10) 0.0243(5) Uani 1 1 d . . .
C53 C 0.7731(3) 0.38442(18) 0.52695(10) 0.0247(5) Uani 1 1 d . . .
C54 C 0.1970(3) 0.51663(18) 0.45708(10) 0.0250(5) Uani 1 1 d . . .
C55 C 0.0617(3) 0.46053(19) 0.42795(11) 0.0282(5) Uani 1 1 d . . .
H54 H -0.0220 0.4826 0.4179 0.034 Uiso 1 1 calc R . .
C56 C 0.0768(3) 0.37096(19) 0.41777(11) 0.0280(5) Uani 1 1 d . . .
H55 H 0.0056 0.3183 0.3990 0.034 Uiso 1 1 calc R . .
C57 C 0.2200(3) 0.36956(18) 0.44053(10) 0.0250(5) Uani 1 1 d . . .
C58 C 0.2788(3) 0.29026(18) 0.43609(10) 0.0237(5) Uani 1 1 d . . .
C59 C 0.8867(3) 0.33373(19) 0.54617(11) 0.0278(5) Uani 1 1 d . . .
H56 H 0.9888 0.3750 0.5402 0.033 Uiso 1 1 calc R . .
H57 H 0.8729 0.2725 0.5236 0.033 Uiso 1 1 calc R . .
C60 C 0.8710(3) 0.3122(2) 0.60738(11) 0.0319(6) Uani 1 1 d . . .
H58 H 0.7669 0.2742 0.6133 0.038 Uiso 1 1 calc R . .
H59 H 0.8887 0.3740 0.6296 0.038 Uiso 1 1 calc R . .
C61 C 0.9770(4) 0.2571(2) 0.62909(12) 0.0391(7) Uani 1 1 d . . .
H60 H 0.9507 0.1913 0.6110 0.047 Uiso 1 1 calc R . .
H61 H 1.0807 0.2904 0.6195 0.047 Uiso 1 1 calc R . .
C62 C 0.9681(5) 0.2503(3) 0.69168(14) 0.0538(9) Uani 1 1 d . . .
H62 H 1.0045 0.3150 0.7098 0.081 Uiso 1 1 calc R . .
H63 H 1.0299 0.2096 0.7041 0.081 Uiso 1 1 calc R . .
H64 H 0.8640 0.2218 0.7015 0.081 Uiso 1 1 calc R . .
C63 C -0.2867(7) 0.1475(5) 0.3472(3) 0.0297(12) Uani 0.4313(19) 1 d PU A 1
H87 H -0.2097 0.1921 0.3712 0.045 Uiso 0.4313(19) 1 calc PR A 1
H88 H -0.3402 0.0930 0.3685 0.045 Uiso 0.4313(19) 1 calc PR A 1
H89 H -0.3574 0.1813 0.3336 0.045 Uiso 0.4313(19) 1 calc PR A 1
C64 C 0.9834(11) 0.6822(7) 0.7364(4) 0.054(2) Uani 0.4313(19) 1 d PU A 1
H65 H 0.8961 0.6560 0.7107 0.064 Uiso 0.4313(19) 1 calc PR A 1
H66 H 1.0167 0.7531 0.7335 0.064 Uiso 0.4313(19) 1 calc PR A 1
C65 C 0.3323(12) 0.9865(7) 0.3280(3) 0.053(3) Uani 0.4313(19) 1 d PD A 1
H85 H 0.3591 1.0579 0.3296 0.064 Uiso 0.4313(19) 1 calc PR A 1
H86 H 0.2246 0.9623 0.3177 0.064 Uiso 0.4313(19) 1 calc PR A 1
N1 N 0.1390(2) 0.12589(14) 0.30759(8) 0.0225(4) Uani 1 1 d . . .
N2 N -0.0558(2) -0.02890(14) 0.23934(8) 0.0188(4) Uani 1 1 d . . .
N3 N -0.2317(2) -0.09376(16) 0.33365(8) 0.0266(4) Uani 1 1 d . . .
N4 N -0.0373(2) 0.06357(15) 0.40205(8) 0.0231(4) Uani 1 1 d . . .
N5 N 0.5217(2) 0.36335(15) 0.48478(9) 0.0253(4) Uani 1 1 d . . .
N6 N 0.2906(2) 0.45893(15) 0.46490(9) 0.0265(5) Uani 1 1 d . . .
Cl1 Cl 0.9304(8) 0.6551(4) 0.8057(3) 0.0633(12) Uani 0.4313(19) 1 d P A 1
Cl2 Cl 1.1273(3) 0.6324(2) 0.71760(10) 0.0663(7) Uani 0.4313(19) 1 d P A 1
Cl3 Cl 0.4355(3) 0.94679(15) 0.27654(8) 0.0497(5) Uani 0.4313(19) 1 d PD A 1
Cl4 Cl 0.3625(3) 0.94857(13) 0.39337(9) 0.0540(6) Uani 0.4313(19) 1 d PD A 1
O1 O -0.2186(3) 0.11281(15) 0.30152(8) 0.0388(5) Uani 1 1 d U . .
Zn1 Zn -0.06370(3) 0.02730(2) 0.318498(11) 0.02267(9) Uani 1 1 d . A .
Zn2 Zn 0.48581(7) 0.48967(4) 0.51307(2) 0.01938(14) Uani 0.50 1 d P . .
C66 C 0.3241(11) 0.5025(7) 0.6244(3) 0.057(2) Uani 0.50 1 d PDU B 1
H68 H 0.3585 0.5688 0.6126 0.085 Uiso 0.50 1 calc PR B 1
H69 H 0.3476 0.5015 0.6641 0.085 Uiso 0.50 1 calc PR B 1
H70 H 0.2158 0.4782 0.6178 0.085 Uiso 0.50 1 calc PR B 1
O2 O 0.3967(7) 0.4434(4) 0.5938(2) 0.0573(13) Uani 0.50 1 d PDU B 1
C1M C 0.3746(12) 0.9694(7) 0.3123(5) 0.079(3) Uani 0.5687(19) 1 d PDU A 2
H71 H 0.4229 0.9190 0.3207 0.118 Uiso 0.5687(19) 1 calc PR A 2
H72 H 0.3299 0.9566 0.2746 0.118 Uiso 0.5687(19) 1 calc PR A 2
H73 H 0.2965 0.9695 0.3390 0.118 Uiso 0.5687(19) 1 calc PR A 2
O4 O 0.4788(8) 1.0572(5) 0.3156(3) 0.103(2) Uani 0.5687(19) 1 d PDU A 2
H90 H 0.5286 1.0640 0.2866 0.155 Uiso 0.5687(19) 1 calc PR A 2
Cl7 Cl 0.3029(9) 0.5124(7) 0.6526(4) 0.143(3) Uani 0.339(3) 1 d PDU C 7
Cl8 Cl 0.5839(5) 0.4842(3) 0.6752(3) 0.1018(19) Uani 0.339(3) 1 d PDU C 7
C69 C 0.4230(18) 0.4483(17) 0.6331(9) 0.127(8) Uani 0.339(3) 1 d PDU C 7
H74 H 0.4489 0.4590 0.5938 0.153 Uiso 0.339(3) 1 calc PR C 7
H75 H 0.3751 0.3785 0.6364 0.153 Uiso 0.339(3) 1 calc PR C 7
C72 C 0.348(3) 0.4536(18) 0.6762(13) 0.095(10) Uani 0.161(3) 1 d PDU D 6
H76 H 0.3900 0.4517 0.7139 0.113 Uiso 0.161(3) 1 calc PR D 6
H77 H 0.2765 0.3899 0.6663 0.113 Uiso 0.161(3) 1 calc PR D 6
Cl11 Cl 0.4881(14) 0.4774(5) 0.6295(5) 0.092(3) Uani 0.161(3) 1 d PDU D 6
Cl12 Cl 0.2563(14) 0.5425(10) 0.6752(5) 0.113(4) Uani 0.161(3) 1 d PDU D 6
C73 C -0.2022(10) 0.2105(6) 0.3115(4) 0.080(2) Uani 0.5687(19) 1 d PU A 2
H91 H -0.2668 0.2319 0.2853 0.121 Uiso 0.5687(19) 1 calc PR A 2
H92 H -0.0977 0.2464 0.3065 0.121 Uiso 0.5687(19) 1 calc PR A 2
H93 H -0.2303 0.2226 0.3496 0.121 Uiso 0.5687(19) 1 calc PR A 2
C74 C 0.7637(15) 0.475(3) 0.7369(9) 0.092(4) Uani 0.25 1 d PDU E 5
H78 H 0.7362 0.5117 0.7688 0.110 Uiso 0.25 1 calc PR E 5
H79 H 0.7409 0.4061 0.7457 0.110 Uiso 0.25 1 calc PR E 5
Cl13 Cl 0.9508(11) 0.5196(7) 0.7233(4) 0.143(3) Uani 0.25 1 d PDU E 5
Cl14 Cl 0.6645(11) 0.4878(8) 0.6757(5) 0.139(3) Uani 0.25 1 d PDU E 5
C75 C 0.901(3) 0.5860(15) 0.7847(13) 0.100(5) Uani 0.283(5) 1 d PDU F 2
H94 H 0.9610 0.5402 0.7785 0.150 Uiso 0.283(5) 1 calc PR F 2
H95 H 0.8128 0.5678 0.7597 0.150 Uiso 0.283(5) 1 calc PR F 2
H96 H 0.8696 0.5847 0.8233 0.150 Uiso 0.283(5) 1 calc PR F 2
O3 O 0.990(2) 0.6818(12) 0.7739(10) 0.109(5) Uani 0.283(5) 1 d PDU F 2
H97 H 1.0215 0.6820 0.7415 0.163 Uiso 0.283(5) 1 calc PR F 2
Cl16 Cl 0.9081(15) 0.6249(7) 0.7981(5) 0.078(3) Uani 0.285(5) 1 d PDU G 4
Cl15 Cl 0.7113(8) 0.4723(6) 0.7275(3) 0.113(3) Uani 0.285(5) 1 d PDU G 4
C76 C 0.8540(18) 0.5817(10) 0.7305(6) 0.089(4) Uani 0.285(5) 1 d PDU G 4
H83 H 0.9417 0.5719 0.7108 0.106 Uiso 0.285(5) 1 calc PR G 4
H84 H 0.8184 0.6306 0.7111 0.106 Uiso 0.285(5) 1 calc PR G 4

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0237(12) 0.0230(11) 0.0191(11) -0.0059(9) -0.0017(9) 0.0021(10)
C2 0.0256(13) 0.0236(12) 0.0247(12) -0.0062(10) -0.0004(10) -0.0024(10)
C3 0.0246(12) 0.0250(12) 0.0225(12) -0.0031(10) 0.0023(10) -0.0013(10)
C4 0.0201(11) 0.0206(11) 0.0190(11) -0.0012(9) 0.0013(9) 0.0010(9)
C5 0.0200(11) 0.0220(11) 0.0160(10) -0.0002(8) 0.0018(9) 0.0048(9)
C6 0.0196(11) 0.0217(11) 0.0161(10) -0.0013(9) 0.0012(8) 0.0052(9)
C7 0.0242(12) 0.0256(12) 0.0184(11) -0.0023(9) 0.0026(9) 0.0033(10)
C8 0.0249(12) 0.0243(11) 0.0182(11) -0.0056(9) -0.0015(9) 0.0030(10)
C9 0.0213(11) 0.0202(11) 0.0191(11) -0.0019(9) -0.0018(9) 0.0045(9)
C10 0.0215(11) 0.0210(11) 0.0212(11) -0.0041(9) -0.0028(9) 0.0013(10)
C11 0.0258(13) 0.0267(12) 0.0222(12) -0.0014(10) 0.0011(10) -0.0004(10)
C12 0.0370(16) 0.0314(14) 0.0295(14) -0.0025(11) 0.0038(12) -0.0112(12)
C13 0.0372(16) 0.0380(15) 0.0263(13) 0.0013(12) 0.0068(12) -0.0112(13)
C14 0.0279(13) 0.0322(13) 0.0226(12) 0.0014(10) 0.0040(10) -0.0031(11)
C15 0.0311(14) 0.0337(13) 0.0200(12) 0.0033(10) 0.0069(10) -0.0006(11)
C16 0.0302(13) 0.0304(12) 0.0168(11) -0.0001(9) 0.0022(10) 0.0077(11)
C17 0.0342(14) 0.0301(13) 0.0166(11) -0.0013(9) 0.0030(10) 0.0083(11)
C18 0.0312(13) 0.0261(12) 0.0178(11) -0.0035(9) -0.0017(10) 0.0089(11)
C19 0.0244(12) 0.0242(11) 0.0186(11) -0.0042(9) -0.0010(9) 0.0067(10)
C20 0.0249(12) 0.0226(11) 0.0185(11) -0.0067(9) -0.0038(9) 0.0033(10)
C21 0.0192(11) 0.0208(11) 0.0172(10) -0.0032(9) 0.0015(9) 0.0012(9)
C22 0.0163(11) 0.0240(11) 0.0197(11) -0.0026(9) 0.0013(9) 0.0033(9)
C23 0.0194(11) 0.0203(11) 0.0178(10) -0.0028(8) -0.0003(9) 0.0017(9)
C24 0.0203(11) 0.0247(11) 0.0184(11) 0.0004(9) 0.0048(9) 0.0035(10)
C25 0.0174(11) 0.0239(11) 0.0226(11) -0.0034(9) 0.0009(9) 0.0042(9)
C26 0.0210(11) 0.0229(11) 0.0190(11) -0.0002(9) -0.0006(9) 0.0035(10)
C27 0.0188(11) 0.0272(12) 0.0192(11) 0.0009(9) 0.0007(9) 0.0045(10)
C28 0.0327(14) 0.0306(13) 0.0283(13) 0.0031(10) 0.0025(11) 0.0122(12)
C29 0.0264(13) 0.0335(13) 0.0206(11) 0.0042(10) 0.0017(10) 0.0059(11)
C30 0.0216(12) 0.0354(13) 0.0224(12) -0.0005(10) -0.0013(10) 0.0044(11)
C31 0.0199(12) 0.0350(13) 0.0268(12) 0.0001(10) 0.0025(10) 0.0112(11)
C32 0.0183(13) 0.0416(16) 0.067(2) -0.0046(15) 0.0015(13) 0.0074(12)
C33 0.0306(15) 0.0414(16) 0.057(2) -0.0137(15) 0.0057(14) 0.0143(13)
C34 0.0350(17) 0.106(3) 0.0438(18) 0.026(2) 0.0086(14) 0.042(2)
C35 0.0209(12) 0.0226(11) 0.0202(11) -0.0016(9) 0.0011(9) -0.0036(10)
C36 0.0247(12) 0.0243(12) 0.0249(12) -0.0034(10) 0.0014(10) 0.0031(10)
C37 0.0202(12) 0.0314(13) 0.0224(12) -0.0022(10) 0.0000(9) 0.0005(10)
C38 0.0228(12) 0.0256(12) 0.0243(12) -0.0046(10) 0.0002(10) -0.0034(10)
C39 0.0257(12) 0.0203(11) 0.0268(12) -0.0005(9) 0.0005(10) 0.0002(10)
C40 0.0226(12) 0.0228(11) 0.0276(12) 0.0015(10) -0.0025(10) 0.0008(10)
C41 0.0219(13) 0.0473(16) 0.0325(14) -0.0045(12) -0.0040(11) 0.0081(12)
C42 0.0271(15) 0.0569(19) 0.0463(18) -0.0055(15) 0.0029(13) 0.0095(14)
C43 0.0303(16) 0.074(2) 0.053(2) 0.0171(18) -0.0032(14) 0.0184(17)
C44 0.0342(17) 0.075(2) 0.059(2) -0.0315(19) -0.0236(16) 0.0196(18)
C45 0.0329(14) 0.0219(12) 0.0414(15) -0.0042(11) -0.0014(12) 0.0037(11)
C46 0.062(2) 0.0346(15) 0.0454(18) -0.0011(13) 0.0168(16) 0.0147(16)
C47 0.061(2) 0.0251(14) 0.0466(18) 0.0011(13) 0.0096(16) 0.0040(14)
C48 0.052(2) 0.0387(18) 0.116(4) -0.025(2) -0.029(2) 0.0221(18)
C49 0.0283(13) 0.0247(12) 0.0176(11) -0.0062(9) -0.0007(9) 0.0062(10)
C50 0.0315(13) 0.0224(11) 0.0210(11) -0.0044(9) -0.0016(10) 0.0050(11)
C51 0.0318(14) 0.0255(12) 0.0237(12) -0.0018(10) -0.0007(10) 0.0109(11)
C52 0.0264(12) 0.0269(12) 0.0197(11) -0.0051(9) -0.0005(9) 0.0085(10)
C53 0.0256(12) 0.0282(12) 0.0212(11) -0.0035(9) -0.0008(10) 0.0098(11)
C54 0.0230(12) 0.0275(12) 0.0235(12) -0.0052(10) -0.0031(10) 0.0068(10)
C55 0.0244(13) 0.0314(13) 0.0279(13) -0.0003(10) -0.0054(10) 0.0069(11)
C56 0.0255(13) 0.0272(12) 0.0272(13) -0.0028(10) -0.0059(10) 0.0015(11)
C57 0.0251(12) 0.0254(12) 0.0215(11) -0.0055(9) -0.0012(10) 0.0032(10)
C58 0.0253(12) 0.0251(12) 0.0179(11) -0.0057(9) -0.0002(9) 0.0036(10)
C59 0.0267(13) 0.0287(13) 0.0284(13) -0.0054(10) -0.0041(10) 0.0095(11)
C60 0.0311(14) 0.0335(14) 0.0322(14) 0.0017(11) -0.0016(11) 0.0108(12)
C61 0.0431(17) 0.0463(17) 0.0328(15) -0.0026(13) -0.0069(13) 0.0219(15)
C62 0.070(2) 0.066(2) 0.0364(17) 0.0030(16) -0.0095(16) 0.037(2)
C63 0.028(3) 0.032(3) 0.034(3) 0.001(2) 0.006(2) 0.015(2)
C64 0.055(5) 0.068(5) 0.047(4) 0.021(4) 0.022(4) 0.026(4)
C65 0.050(5) 0.037(4) 0.073(7) -0.010(4) 0.012(5) 0.013(4)
N1 0.0224(10) 0.0238(10) 0.0172(9) -0.0029(8) 0.0017(8) -0.0001(8)
N2 0.0175(9) 0.0196(9) 0.0159(9) -0.0025(7) 0.0000(7) -0.0001(8)
N3 0.0268(11) 0.0293(11) 0.0185(10) -0.0012(8) 0.0025(8) -0.0010(9)
N4 0.0239(10) 0.0254(10) 0.0160(9) -0.0028(8) 0.0008(8) 0.0008(9)
N5 0.0236(10) 0.0260(10) 0.0254(10) -0.0095(8) -0.0043(8) 0.0074(9)
N6 0.0246(11) 0.0257(10) 0.0277(11) -0.0111(8) -0.0057(9) 0.0067(9)
Cl1 0.066(3) 0.067(3) 0.0620(19) -0.009(2) 0.0002(16) 0.029(2)
Cl2 0.0723(15) 0.0871(17) 0.0589(13) 0.0297(12) 0.0195(11) 0.0492(14)
Cl3 0.0668(13) 0.0523(11) 0.0371(10) 0.0030(8) 0.0054(9) 0.0280(10)
Cl4 0.0677(14) 0.0338(9) 0.0522(11) -0.0051(8) 0.0311(10) -0.0005(9)
O1 0.0479(12) 0.0424(11) 0.0312(10) -0.0005(9) -0.0006(9) 0.0218(10)
Zn1 0.02311(15) 0.02409(15) 0.01503(14) -0.00376(10) 0.00193(10) -0.00257(11)
Zn2 0.0213(3) 0.0188(3) 0.0171(4) -0.0042(3) -0.0022(3) 0.0050(2)
C66 0.049(4) 0.076(4) 0.038(3) -0.004(3) 0.014(3) 0.005(3)
O2 0.082(3) 0.069(3) 0.034(2) 0.012(2) 0.015(2) 0.041(3)
C1M 0.078(5) 0.068(4) 0.097(5) 0.015(4) 0.009(4) 0.029(4)
O4 0.087(4) 0.103(4) 0.128(4) 0.008(3) -0.001(3) 0.039(3)
Cl7 0.097(5) 0.155(6) 0.154(6) -0.027(5) -0.027(5) 0.004(4)
Cl8 0.073(3) 0.0428(17) 0.188(5) 0.028(2) 0.023(3) 0.0074(18)
C69 0.121(10) 0.129(11) 0.118(10) 0.021(8) -0.015(8) 0.010(8)
C72 0.098(14) 0.094(13) 0.096(14) -0.002(9) 0.005(9) 0.034(10)
Cl11 0.128(7) 0.045(3) 0.092(6) 0.004(4) 0.029(6) 0.006(4)
Cl12 0.106(7) 0.129(8) 0.104(7) 0.022(6) -0.019(6) 0.033(6)
C73 0.080(4) 0.063(4) 0.096(4) -0.013(4) -0.024(4) 0.020(3)
C74 0.094(6) 0.084(5) 0.099(5) 0.013(4) 0.007(4) 0.026(4)
Cl13 0.171(5) 0.140(4) 0.131(4) -0.010(4) -0.010(4) 0.068(4)
Cl14 0.141(5) 0.128(5) 0.152(5) 0.021(4) -0.004(4) 0.042(4)
C75 0.105(7) 0.094(7) 0.101(7) 0.013(6) 0.011(6) 0.026(6)
O3 0.100(9) 0.113(9) 0.123(10) 0.018(8) 0.015(8) 0.044(7)
Cl16 0.076(4) 0.078(5) 0.084(5) 0.002(4) 0.013(3) 0.026(4)
Cl15 0.113(4) 0.082(3) 0.128(5) 0.007(3) 0.027(4) -0.001(4)
C76 0.091(5) 0.081(5) 0.096(5) 0.014(4) 0.006(4) 0.026(4)

_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
C1 N1 1.378(3) . ?
C1 C20 1.409(3) . ?
C1 C2 1.437(4) . ?
C2 C3 1.351(3) . ?
C2 H1 0.9500 . ?
C3 C4 1.442(3) . ?
C3 H2 0.9500 . ?
C4 N1 1.375(3) . ?
C4 C5 1.406(3) . ?
C5 C6 1.399(3) . ?
C5 C21 1.496(3) . ?
C6 N2 1.378(3) . ?
C6 C7 1.442(3) . ?
C7 C8 1.353(4) . ?
C7 H3 0.9500 . ?
C8 C9 1.438(3) . ?
C8 H4 0.9500 . ?
C9 N2 1.374(3) . ?
C9 C10 1.403(3) . ?
C10 C11 1.400(3) . ?
C10 C35 1.508(3) . ?
C11 N3 1.378(3) . ?
C11 C12 1.446(4) . ?
C12 C13 1.350(4) . ?
C12 H5 0.9500 . ?
C13 C14 1.437(4) . ?
C13 H6 0.9500 . ?
C14 N3 1.371(3) . ?
C14 C15 1.392(4) . ?
C15 C16 1.390(4) . ?
C15 H7 0.9500 . ?
C16 N4 1.371(3) . ?
C16 C17 1.437(3) . ?
C17 C18 1.359(4) . ?
C17 H8 0.9500 . ?
C18 C19 1.441(3) . ?
C18 H9 0.9500 . ?
C19 N4 1.374(3) . ?
C19 C20 1.394(4) . ?
C20 C58 1.509(3) . ?
C21 C22 1.386(3) . ?
C21 C26 1.398(3) . ?
C22 C23 1.395(3) . ?
C22 H10 0.9500 . ?
C23 C24 1.390(3) . ?
C23 C27 1.538(3) . ?
C24 C25 1.406(3) . ?
C24 H11 0.9500 . ?
C25 C26 1.383(3) . ?
C25 C31 1.537(3) . ?
C26 H12 0.9500 . ?
C27 C29 1.531(3) . ?
C27 C28 1.532(3) . ?
C27 C30 1.539(3) . ?
C28 H13 0.9800 . ?
C28 H14 0.9800 . ?
C28 H15 0.9800 . ?
C29 H16 0.9800 . ?
C29 H17 0.9800 . ?
C29 H18 0.9800 . ?
C30 H19 0.9800 . ?
C30 H20 0.9800 . ?
C30 H21 0.9800 . ?
C31 C34 1.520(4) . ?
C31 C32 1.526(4) . ?
C31 C33 1.535(4) . ?
C32 H22 0.9800 . ?
C32 H23 0.9800 . ?
C32 H24 0.9800 . ?
C33 H25 0.9800 . ?
C33 H26 0.9800 . ?
C33 H27 0.9800 . ?
C34 H28 0.9800 . ?
C34 H29 0.9800 . ?
C34 H30 0.9800 . ?
C35 C36 1.381(3) . ?
C35 C40 1.391(3) . ?
C36 C37 1.398(3) . ?
C36 H31 0.9500 . ?
C37 C38 1.390(4) . ?
C37 C41 1.536(4) . ?
C38 C39 1.399(4) . ?
C38 H32 0.9500 . ?
C39 C40 1.391(3) . ?
C39 C45 1.536(4) . ?
C40 H33 0.9500 . ?
C41 C42 1.530(4) . ?
C41 C43 1.532(5) . ?
C41 C44 1.537(4) . ?
C42 H34 0.9800 . ?
C42 H35 0.9800 . ?
C42 H36 0.9800 . ?
C43 H37 0.9800 . ?
C43 H38 0.9800 . ?
C43 H39 0.9800 . ?
C44 H40 0.9800 . ?
C44 H41 0.9800 . ?
C44 H42 0.9800 . ?
C45 C48 1.517(4) . ?
C45 C47 1.519(4) . ?
C45 C46 1.552(4) . ?
C46 H43 0.9800 . ?
C46 H44 0.9800 . ?
C46 H45 0.9800 . ?
C47 H46 0.9800 . ?
C47 H47 0.9800 . ?
C47 H48 0.9800 . ?
C48 H49 0.9800 . ?
C48 H50 0.9800 . ?
C48 H51 0.9800 . ?
C49 N5 1.376(3) . ?
C49 C58 1.404(3) . ?
C49 C50 1.435(3) . ?
C50 C51 1.359(4) . ?
C50 H52 0.9500 . ?
C51 C52 1.448(3) . ?
C51 H53 0.9500 . ?
C52 N5 1.374(3) . ?
C52 C53 1.402(4) . ?
C53 C54 1.410(3) 2_666 ?
C53 C59 1.518(3) . ?
C54 N6 1.375(3) . ?
C54 C53 1.410(3) 2_666 ?
C54 C55 1.446(3) . ?
C55 C56 1.348(4) . ?
C55 H54 0.9500 . ?
C56 C57 1.438(3) . ?
C56 H55 0.9500 . ?
C57 N6 1.375(3) . ?
C57 C58 1.396(3) . ?
C59 C60 1.524(4) . ?
C59 H56 0.9900 . ?
C59 H57 0.9900 . ?
C60 C61 1.525(4) . ?
C60 H58 0.9900 . ?
C60 H59 0.9900 . ?
C61 C62 1.519(4) . ?
C61 H60 0.9900 . ?
C61 H61 0.9900 . ?
C62 H62 0.9800 . ?
C62 H63 0.9800 . ?
C62 H64 0.9800 . ?
C63 O1 1.416(6) . ?
C63 H87 0.9800 . ?
C63 H88 0.9800 . ?
C63 H89 0.9800 . ?
C64 Cl2 1.739(9) . ?
C64 Cl1 1.780(11) . ?
C64 H65 0.9900 . ?
C64 H66 0.9900 . ?
C65 Cl4 1.735(8) . ?
C65 Cl3 1.749(7) . ?
C65 H85 0.9900 . ?
C65 H86 0.9900 . ?
N1 Zn1 2.057(2) . ?
N2 Zn1 2.047(2) . ?
N3 Zn1 2.053(2) . ?
N4 Zn1 2.050(2) . ?
N5 Zn2 2.028(2) . ?
N5 Zn2 2.138(2) 2_666 ?
N6 Zn2 2.059(2) 2_666 ?
N6 Zn2 2.070(2) . ?
O1 C73 1.384(8) . ?
O1 Zn1 2.182(2) . ?
Zn2 Zn2 0.7323(10) 2_666 ?
Zn2 N6 2.059(2) 2_666 ?
Zn2 N5 2.138(2) 2_666 ?
Zn2 O2 2.190(5) . ?
C66 O2 1.412(8) . ?
C66 H68 0.9800 . ?
C66 H69 0.9800 . ?
C66 H70 0.9800 . ?
C1M O4 1.367(11) . ?
C1M H71 0.9800 . ?
C1M H72 0.9800 . ?
C1M H73 0.9800 . ?
O4 H90 0.8400 . ?
Cl7 C69 1.691(10) . ?
Cl8 C69 1.736(10) . ?
C69 H74 0.9900 . ?
C69 H75 0.9900 . ?
C72 Cl11 1.713(10) . ?
C72 Cl12 1.722(10) . ?
C72 H76 0.9900 . ?
C72 H77 0.9900 . ?
C73 H91 0.9800 . ?
C73 H92 0.9800 . ?
C73 H93 0.9800 . ?
C74 Cl13 1.727(10) . ?
C74 Cl14 1.774(10) . ?
C74 H78 0.9900 . ?
C74 H79 0.9900 . ?
C75 O3 1.441(10) . ?
C75 H94 0.9800 . ?
C75 H95 0.9800 . ?
C75 H96 0.9800 . ?
O3 H97 0.8400 . ?
Cl16 C76 1.733(10) . ?
Cl15 C76 1.760(10) . ?
C76 H83 0.9900 . ?
C76 H84 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C20 125.6(2) . . ?
N1 C1 C2 109.5(2) . . ?
C20 C1 C2 124.9(2) . . ?
C3 C2 C1 107.6(2) . . ?
C3 C2 H1 126.2 . . ?
C1 C2 H1 126.2 . . ?
C2 C3 C4 106.9(2) . . ?
C2 C3 H2 126.6 . . ?
C4 C3 H2 126.6 . . ?
N1 C4 C5 125.5(2) . . ?
N1 C4 C3 109.7(2) . . ?
C5 C4 C3 124.7(2) . . ?
C6 C5 C4 125.1(2) . . ?
C6 C5 C21 117.2(2) . . ?
C4 C5 C21 117.7(2) . . ?
N2 C6 C5 125.8(2) . . ?
N2 C6 C7 109.7(2) . . ?
C5 C6 C7 124.5(2) . . ?
C8 C7 C6 106.9(2) . . ?
C8 C7 H3 126.5 . . ?
C6 C7 H3 126.5 . . ?
C7 C8 C9 107.3(2) . . ?
C7 C8 H4 126.3 . . ?
C9 C8 H4 126.3 . . ?
N2 C9 C10 125.9(2) . . ?
N2 C9 C8 109.8(2) . . ?
C10 C9 C8 124.3(2) . . ?
C11 C10 C9 125.1(2) . . ?
C11 C10 C35 118.0(2) . . ?
C9 C10 C35 116.8(2) . . ?
N3 C11 C10 124.6(2) . . ?
N3 C11 C12 109.7(2) . . ?
C10 C11 C12 125.7(2) . . ?
C13 C12 C11 106.8(2) . . ?
C13 C12 H5 126.6 . . ?
C11 C12 H5 126.6 . . ?
C12 C13 C14 107.3(2) . . ?
C12 C13 H6 126.4 . . ?
C14 C13 H6 126.4 . . ?
N3 C14 C15 124.7(2) . . ?
N3 C14 C13 110.1(2) . . ?
C15 C14 C13 125.3(2) . . ?
C16 C15 C14 127.2(2) . . ?
C16 C15 H7 116.4 . . ?
C14 C15 H7 116.4 . . ?
N4 C16 C15 125.3(2) . . ?
N4 C16 C17 109.9(2) . . ?
C15 C16 C17 124.8(2) . . ?
C18 C17 C16 107.1(2) . . ?
C18 C17 H8 126.4 . . ?
C16 C17 H8 126.4 . . ?
C17 C18 C19 106.8(2) . . ?
C17 C18 H9 126.6 . . ?
C19 C18 H9 126.6 . . ?
N4 C19 C20 125.1(2) . . ?
N4 C19 C18 109.8(2) . . ?
C20 C19 C18 125.2(2) . . ?
C19 C20 C1 125.0(2) . . ?
C19 C20 C58 118.5(2) . . ?
C1 C20 C58 116.3(2) . . ?
C22 C21 C26 119.3(2) . . ?
C22 C21 C5 120.8(2) . . ?
C26 C21 C5 119.9(2) . . ?
C21 C22 C23 121.4(2) . . ?
C21 C22 H10 119.3 . . ?
C23 C22 H10 119.3 . . ?
C24 C23 C22 117.9(2) . . ?
C24 C23 C27 122.8(2) . . ?
C22 C23 C27 119.3(2) . . ?
C23 C24 C25 122.2(2) . . ?
C23 C24 H11 118.9 . . ?
C25 C24 H11 118.9 . . ?
C26 C25 C24 118.0(2) . . ?
C26 C25 C31 122.3(2) . . ?
C24 C25 C31 119.7(2) . . ?
C25 C26 C21 121.2(2) . . ?
C25 C26 H12 119.4 . . ?
C21 C26 H12 119.4 . . ?
C29 C27 C28 108.2(2) . . ?
C29 C27 C23 112.3(2) . . ?
C28 C27 C23 109.81(19) . . ?
C29 C27 C30 108.3(2) . . ?
C28 C27 C30 109.6(2) . . ?
C23 C27 C30 108.6(2) . . ?
C27 C28 H13 109.5 . . ?
C27 C28 H14 109.5 . . ?
H13 C28 H14 109.5 . . ?
C27 C28 H15 109.5 . . ?
H13 C28 H15 109.5 . . ?
H14 C28 H15 109.5 . . ?
C27 C29 H16 109.5 . . ?
C27 C29 H17 109.5 . . ?
H16 C29 H17 109.5 . . ?
C27 C29 H18 109.5 . . ?
H16 C29 H18 109.5 . . ?
H17 C29 H18 109.5 . . ?
C27 C30 H19 109.5 . . ?
C27 C30 H20 109.5 . . ?
H19 C30 H20 109.5 . . ?
C27 C30 H21 109.5 . . ?
H19 C30 H21 109.5 . . ?
H20 C30 H21 109.5 . . ?
C34 C31 C32 107.9(3) . . ?
C34 C31 C33 109.4(3) . . ?
C32 C31 C33 108.4(2) . . ?
C34 C31 C25 112.1(2) . . ?
C32 C31 C25 109.5(2) . . ?
C33 C31 C25 109.6(2) . . ?
C31 C32 H22 109.5 . . ?
C31 C32 H23 109.5 . . ?
H22 C32 H23 109.5 . . ?
C31 C32 H24 109.5 . . ?
H22 C32 H24 109.5 . . ?
H23 C32 H24 109.5 . . ?
C31 C33 H25 109.5 . . ?
C31 C33 H26 109.5 . . ?
H25 C33 H26 109.5 . . ?
C31 C33 H27 109.5 . . ?
H25 C33 H27 109.5 . . ?
H26 C33 H27 109.5 . . ?
C31 C34 H28 109.5 . . ?
C31 C34 H29 109.5 . . ?
H28 C34 H29 109.5 . . ?
C31 C34 H30 109.5 . . ?
H28 C34 H30 109.5 . . ?
H29 C34 H30 109.5 . . ?
C36 C35 C40 120.1(2) . . ?
C36 C35 C10 119.7(2) . . ?
C40 C35 C10 120.2(2) . . ?
C35 C36 C37 120.9(2) . . ?
C35 C36 H31 119.5 . . ?
C37 C36 H31 119.5 . . ?
C38 C37 C36 117.8(2) . . ?
C38 C37 C41 123.1(2) . . ?
C36 C37 C41 119.2(2) . . ?
C37 C38 C39 122.6(2) . . ?
C37 C38 H32 118.7 . . ?
C39 C38 H32 118.7 . . ?
C40 C39 C38 117.9(2) . . ?
C40 C39 C45 122.5(2) . . ?
C38 C39 C45 119.7(2) . . ?
C35 C40 C39 120.8(2) . . ?
C35 C40 H33 119.6 . . ?
C39 C40 H33 119.6 . . ?
C42 C41 C43 108.3(3) . . ?
C42 C41 C37 109.3(2) . . ?
C43 C41 C37 109.6(2) . . ?
C42 C41 C44 108.5(3) . . ?
C43 C41 C44 109.0(3) . . ?
C37 C41 C44 112.0(2) . . ?
C41 C42 H34 109.5 . . ?
C41 C42 H35 109.5 . . ?
H34 C42 H35 109.5 . . ?
C41 C42 H36 109.5 . . ?
H34 C42 H36 109.5 . . ?
H35 C42 H36 109.5 . . ?
C41 C43 H37 109.5 . . ?
C41 C43 H38 109.5 . . ?
H37 C43 H38 109.5 . . ?
C41 C43 H39 109.5 . . ?
H37 C43 H39 109.5 . . ?
H38 C43 H39 109.5 . . ?
C41 C44 H40 109.5 . . ?
C41 C44 H41 109.5 . . ?
H40 C44 H41 109.5 . . ?
C41 C44 H42 109.5 . . ?
H40 C44 H42 109.5 . . ?
H41 C44 H42 109.5 . . ?
C48 C45 C47 110.0(3) . . ?
C48 C45 C39 112.4(2) . . ?
C47 C45 C39 109.3(2) . . ?
C48 C45 C46 107.2(3) . . ?
C47 C45 C46 108.2(2) . . ?
C39 C45 C46 109.5(2) . . ?
C45 C46 H43 109.5 . . ?
C45 C46 H44 109.5 . . ?
H43 C46 H44 109.5 . . ?
C45 C46 H45 109.5 . . ?
H43 C46 H45 109.5 . . ?
H44 C46 H45 109.5 . . ?
C45 C47 H46 109.5 . . ?
C45 C47 H47 109.5 . . ?
H46 C47 H47 109.5 . . ?
C45 C47 H48 109.5 . . ?
H46 C47 H48 109.5 . . ?
H47 C47 H48 109.5 . . ?
C45 C48 H49 109.5 . . ?
C45 C48 H50 109.5 . . ?
H49 C48 H50 109.5 . . ?
C45 C48 H51 109.5 . . ?
H49 C48 H51 109.5 . . ?
H50 C48 H51 109.5 . . ?
N5 C49 C58 125.2(2) . . ?
N5 C49 C50 110.0(2) . . ?
C58 C49 C50 124.8(2) . . ?
C51 C50 C49 107.0(2) . . ?
C51 C50 H52 126.5 . . ?
C49 C50 H52 126.5 . . ?
C50 C51 C52 107.1(2) . . ?
C50 C51 H53 126.5 . . ?
C52 C51 H53 126.5 . . ?
N5 C52 C53 125.6(2) . . ?
N5 C52 C51 109.4(2) . . ?
C53 C52 C51 125.0(2) . . ?
C52 C53 C54 124.2(2) . 2_666 ?
C52 C53 C59 119.1(2) . . ?
C54 C53 C59 116.5(2) 2_666 . ?
N6 C54 C53 126.5(2) . 2_666 ?
N6 C54 C55 109.2(2) . . ?
C53 C54 C55 124.3(2) 2_666 . ?
C56 C55 C54 107.1(2) . . ?
C56 C55 H54 126.5 . . ?
C54 C55 H54 126.5 . . ?
C55 C56 C57 107.6(2) . . ?
C55 C56 H55 126.2 . . ?
C57 C56 H55 126.2 . . ?
N6 C57 C58 126.1(2) . . ?
N6 C57 C56 109.3(2) . . ?
C58 C57 C56 124.5(2) . . ?
C57 C58 C49 125.7(2) . . ?
C57 C58 C20 115.8(2) . . ?
C49 C58 C20 118.4(2) . . ?
C53 C59 C60 111.6(2) . . ?
C53 C59 H56 109.3 . . ?
C60 C59 H56 109.3 . . ?
C53 C59 H57 109.3 . . ?
C60 C59 H57 109.3 . . ?
H56 C59 H57 108.0 . . ?
C59 C60 C61 114.6(2) . . ?
C59 C60 H58 108.6 . . ?
C61 C60 H58 108.6 . . ?
C59 C60 H59 108.6 . . ?
C61 C60 H59 108.6 . . ?
H58 C60 H59 107.6 . . ?
C62 C61 C60 111.1(3) . . ?
C62 C61 H60 109.4 . . ?
C60 C61 H60 109.4 . . ?
C62 C61 H61 109.4 . . ?
C60 C61 H61 109.4 . . ?
H60 C61 H61 108.0 . . ?
C61 C62 H62 109.5 . . ?
C61 C62 H63 109.5 . . ?
H62 C62 H63 109.5 . . ?
C61 C62 H64 109.5 . . ?
H62 C62 H64 109.5 . . ?
H63 C62 H64 109.5 . . ?
O1 C63 H87 109.5 . . ?
O1 C63 H88 109.5 . . ?
O1 C63 H89 109.5 . . ?
Cl2 C64 Cl1 110.4(6) . . ?
Cl2 C64 H65 109.6 . . ?
Cl1 C64 H65 109.6 . . ?
Cl2 C64 H66 109.6 . . ?
Cl1 C64 H66 109.6 . . ?
H65 C64 H66 108.1 . . ?
Cl4 C65 Cl3 113.2(6) . . ?
Cl4 C65 H85 108.9 . . ?
Cl3 C65 H85 108.9 . . ?
Cl4 C65 H86 108.9 . . ?
Cl3 C65 H86 108.9 . . ?
H85 C65 H86 107.8 . . ?
C4 N1 C1 106.3(2) . . ?
C4 N1 Zn1 126.52(15) . . ?
C1 N1 Zn1 126.71(17) . . ?
C9 N2 C6 106.31(19) . . ?
C9 N2 Zn1 126.84(16) . . ?
C6 N2 Zn1 126.68(15) . . ?
C14 N3 C11 106.1(2) . . ?
C14 N3 Zn1 126.00(17) . . ?
C11 N3 Zn1 127.75(17) . . ?
C16 N4 C19 106.4(2) . . ?
C16 N4 Zn1 125.08(17) . . ?
C19 N4 Zn1 127.69(17) . . ?
C52 N5 C49 106.5(2) . . ?
C52 N5 Zn2 126.09(16) . . ?
C49 N5 Zn2 126.31(17) . . ?
C52 N5 Zn2 126.92(17) . 2_666 ?
C49 N5 Zn2 125.04(16) . 2_666 ?
Zn2 N5 Zn2 20.03(3) . 2_666 ?
C54 N6 C57 106.8(2) . . ?
C54 N6 Zn2 124.15(17) . 2_666 ?
C57 N6 Zn2 126.62(17) . 2_666 ?
C54 N6 Zn2 128.13(16) . . ?
C57 N6 Zn2 124.54(17) . . ?
Zn2 N6 Zn2 20.43(3) 2_666 . ?
C73 O1 C63 58.9(5) . . ?
C73 O1 Zn1 130.0(4) . . ?
C63 O1 Zn1 118.0(3) . . ?
N2 Zn1 N4 166.07(8) . . ?
N2 Zn1 N3 88.66(8) . . ?
N4 Zn1 N3 90.15(8) . . ?
N2 Zn1 N1 89.26(8) . . ?
N4 Zn1 N1 88.37(8) . . ?
N3 Zn1 N1 165.25(9) . . ?
N2 Zn1 O1 97.89(8) . . ?
N4 Zn1 O1 96.04(8) . . ?
N3 Zn1 O1 93.46(9) . . ?
N1 Zn1 O1 101.29(9) . . ?
Zn2 Zn2 N5 88.44(12) 2_666 . ?
Zn2 Zn2 N6 80.61(12) 2_666 2_666 ?
N5 Zn2 N6 89.48(9) . 2_666 ?
Zn2 Zn2 N6 78.96(12) 2_666 . ?
N5 Zn2 N6 89.97(9) . . ?
N6 Zn2 N6 159.57(3) 2_666 . ?
Zn2 Zn2 N5 71.53(11) 2_666 2_666 ?
N5 Zn2 N5 159.97(3) . 2_666 ?
N6 Zn2 N5 87.29(9) 2_666 2_666 ?
N6 Zn2 N5 86.27(8) . 2_666 ?
Zn2 Zn2 O2 173.66(18) 2_666 . ?
N5 Zn2 O2 97.90(15) . . ?
N6 Zn2 O2 99.55(18) 2_666 . ?
N6 Zn2 O2 100.75(18) . . ?
N5 Zn2 O2 102.13(15) 2_666 . ?
C66 O2 Zn2 118.4(5) . . ?
O4 C1M H71 109.5 . . ?
O4 C1M H72 109.5 . . ?
H71 C1M H72 109.5 . . ?
O4 C1M H73 109.5 . . ?
H71 C1M H73 109.5 . . ?
H72 C1M H73 109.5 . . ?
C1M O4 H90 109.5 . . ?
Cl7 C69 Cl8 109.6(8) . . ?
Cl7 C69 H74 109.8 . . ?
Cl8 C69 H74 109.8 . . ?
Cl7 C69 H75 109.8 . . ?
Cl8 C69 H75 109.8 . . ?
H74 C69 H75 108.2 . . ?
Cl11 C72 Cl12 109.1(9) . . ?
Cl11 C72 H76 109.9 . . ?
Cl12 C72 H76 109.9 . . ?
Cl11 C72 H77 109.9 . . ?
Cl12 C72 H77 109.9 . . ?
H76 C72 H77 108.3 . . ?
O1 C73 H91 109.5 . . ?
O1 C73 H92 109.5 . . ?
H91 C73 H92 109.5 . . ?
O1 C73 H93 109.5 . . ?
H91 C73 H93 109.5 . . ?
H92 C73 H93 109.5 . . ?
Cl13 C74 Cl14 105.9(8) . . ?
Cl13 C74 H78 110.6 . . ?
Cl14 C74 H78 110.6 . . ?
Cl13 C74 H79 110.6 . . ?
Cl14 C74 H79 110.6 . . ?
H78 C74 H79 108.7 . . ?
O3 C75 H94 109.5 . . ?
O3 C75 H95 109.5 . . ?
H94 C75 H95 109.5 . . ?
O3 C75 H96 109.5 . . ?
H94 C75 H96 109.5 . . ?
H95 C75 H96 109.5 . . ?
C75 O3 H97 109.5 . . ?
Cl16 C76 Cl15 112.5(9) . . ?
Cl16 C76 H83 109.1 . . ?
Cl15 C76 H83 109.1 . . ?
Cl16 C76 H84 109.1 . . ?
Cl15 C76 H84 109.1 . . ?
H83 C76 H84 107.8 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.080