#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:30:34 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178873 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/02/4110292.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4110292
loop_
_publ_author_name
'Masaki Kawano'
'Takehide Kawamichi'
'Tsuyoshi Haneda'
'Takahiro Kojima'
'Makoto Fujita'
_publ_contact_author             'Masaki Kawano'
_publ_contact_author_email       mkawano@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 The Modular Synthesis of Functional Porous Coordination Networks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15418
_journal_page_last               15419
_journal_paper_doi               10.1021/ja0752540
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C78 H55 I6 N17 O10 Zn3'
_chemical_formula_weight         2347.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.424(3)
_cell_length_b                   13.7934(14)
_cell_length_c                   45.907(5)
_cell_measurement_reflns_used    9667
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      25.514
_cell_measurement_theta_min      2.275
_cell_volume                     17365(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker SMART CCD area detector system'
_diffrn_measurement_method       omega_scan
_diffrn_radiation_monochromator  'focusing mirror'
_diffrn_radiation_source         'fine focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            197093
_diffrn_reflns_theta_full        28.97
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.020
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.5834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       needle
_exptl_crystal_F_000             9040
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.625
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1278
_refine_ls_number_reflns         21992
_refine_ls_number_restraints     1469
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0697P)²+94.7260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                16275
_reflns_number_total             21992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0752540-file002_5.cif
_cod_data_source_block           1nitro_3f
_cod_database_code               4110292
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
Zn1 Zn 0.94855(2) -0.14680(4) 0.428860(13) 0.02928(13) Uani 1 1 d . . .
Zn2 Zn 0.47214(2) -0.14372(4) 0.413438(16) 0.03485(15) Uani 1 1 d . . .
Zn3 Zn 0.74383(2) 0.14933(4) 0.188472(12) 0.03161(14) Uani 1 1 d . . .
I1 I 1.016059(13) -0.05345(3) 0.403068(9) 0.04276(10) Uani 1 1 d . . .
I2 I 0.946207(16) -0.33000(3) 0.435714(11) 0.04852(11) Uani 1 1 d . . .
I3 I 0.491617(17) -0.21770(3) 0.463068(11) 0.05692(14) Uani 1 1 d . . .
I4 I 0.426467(16) -0.23541(3) 0.373912(13) 0.05761(13) Uani 1 1 d . . .
I5 I 0.834479(15) 0.16472(3) 0.177146(8) 0.04686(11) Uani 1 1 d . . .
I6 I 0.692503(15) 0.30323(3) 0.195134(8) 0.03997(10) Uani 1 1 d . . .
C1 C 0.9385(2) 0.4706(4) 0.55312(13) 0.0445(15) Uani 1 1 d . . .
H1A H 0.9494 0.5072 0.5369 0.053 Uiso 1 1 calc R . .
C2 C 0.9208(2) 0.3774(4) 0.54853(13) 0.0439(15) Uani 1 1 d . . .
H2A H 0.9200 0.3510 0.5294 0.053 Uiso 1 1 calc R . .
C3 C 0.9248(3) 0.4576(5) 0.60199(15) 0.0553(19) Uani 1 1 d . . .
H3A H 0.9261 0.4854 0.6209 0.066 Uiso 1 1 calc R . .
C4 C 0.9066(3) 0.3647(5) 0.59923(15) 0.056(2) Uani 1 1 d . . .
H4A H 0.8958 0.3297 0.6158 0.067 Uiso 1 1 calc R . .
C5 C 0.90462(18) 0.3238(4) 0.57177(12) 0.0305(11) Uani 1 1 d . . .
C6 C 0.88747(17) 0.2224(4) 0.56811(11) 0.0273(10) Uani 1 1 d . . .
C7 C 0.7884(2) 0.0287(4) 0.65609(13) 0.0419(14) Uani 1 1 d . . .
H7A H 0.7730 0.0621 0.6717 0.050 Uiso 1 1 calc R . .
C8 C 0.8083(2) 0.0824(4) 0.63373(13) 0.0378(13) Uani 1 1 d . . .
H8A H 0.8068 0.1512 0.6340 0.045 Uiso 1 1 calc R . .
C9 C 0.81155(19) -0.1159(4) 0.63461(11) 0.0294(10) Uani 1 1 d . . .
H9A H 0.8127 -0.1847 0.6348 0.035 Uiso 1 1 calc R . .
C10 C 0.83225(19) -0.0666(4) 0.61167(11) 0.0290(10) Uani 1 1 d . . .
H10A H 0.8477 -0.1012 0.5964 0.035 Uiso 1 1 calc R . .
C11 C 0.83034(18) 0.0343(4) 0.61106(11) 0.0281(10) Uani 1 1 d . . .
C12 C 0.85313(17) 0.0870(4) 0.58650(11) 0.0264(10) Uani 1 1 d . . .
C13 C 0.9031(2) -0.1165(4) 0.48743(11) 0.0384(13) Uani 1 1 d . . .
H13A H 0.8933 -0.1820 0.4850 0.046 Uiso 1 1 calc R . .
C14 C 0.8867(2) -0.0664(4) 0.51155(11) 0.0385(13) Uani 1 1 d . . .
H14A H 0.8659 -0.0971 0.5253 0.046 Uiso 1 1 calc R . .
C15 C 0.94621(19) 0.0167(4) 0.47121(11) 0.0318(11) Uani 1 1 d . . .
H15A H 0.9669 0.0460 0.4571 0.038 Uiso 1 1 calc R . .
C16 C 0.93144(19) 0.0708(4) 0.49477(11) 0.0310(11) Uani 1 1 d . . .
H16A H 0.9421 0.1360 0.4970 0.037 Uiso 1 1 calc R . .
C17 C 0.90062(19) 0.0287(4) 0.51543(10) 0.0285(10) Uani 1 1 d . . .
C18 C 0.88546(18) 0.0857(4) 0.54141(10) 0.0274(10) Uani 1 1 d . . .
C21 C 0.88822(18) -0.0894(4) 0.37725(10) 0.0257(10) Uani 1 1 d . . .
H21A H 0.9194 -0.0801 0.3687 0.031 Uiso 1 1 calc R . .
C22 C 0.84751(18) -0.0749(4) 0.36040(11) 0.0270(10) Uani 1 1 d . . .
H22A H 0.8507 -0.0563 0.3406 0.032 Uiso 1 1 calc R . .
C23 C 0.84186(19) -0.1290(4) 0.41711(10) 0.0292(10) Uani 1 1 d . . .
H23A H 0.8400 -0.1484 0.4369 0.035 Uiso 1 1 calc R . .
C24 C 0.79874(18) -0.1154(4) 0.40193(10) 0.0268(10) Uani 1 1 d . . .
H24A H 0.7681 -0.1247 0.4112 0.032 Uiso 1 1 calc R . .
C25 C 0.80142(17) -0.0876(3) 0.37275(10) 0.0225(9) Uani 1 1 d . . .
C26 C 0.75724(17) -0.0737(3) 0.35523(10) 0.0229(9) Uani 1 1 d . . .
C27 C 0.57894(19) -0.1038(4) 0.40894(11) 0.0317(11) Uani 1 1 d . . .
H27A H 0.5772 -0.1101 0.4295 0.038 Uiso 1 1 calc R . .
C28 C 0.62416(18) -0.0917(4) 0.39620(11) 0.0287(10) Uani 1 1 d . . .
H28A H 0.6528 -0.0906 0.4078 0.034 Uiso 1 1 calc R . .
C29 C 0.5406(2) -0.0954(4) 0.36445(13) 0.0354(12) Uani 1 1 d . . .
H29A H 0.5114 -0.0969 0.3533 0.042 Uiso 1 1 calc R . .
C30 C 0.5841(2) -0.0815(4) 0.35005(12) 0.0338(11) Uani 1 1 d . . .
H30A H 0.5847 -0.0724 0.3295 0.041 Uiso 1 1 calc R . .
C31 C 0.62725(17) -0.0810(3) 0.36614(10) 0.0235(9) Uani 1 1 d . . .
C32 C 0.67532(17) -0.0709(3) 0.35188(10) 0.0227(9) Uani 1 1 d . . .
C33 C 0.6921(2) 0.0652(5) 0.23869(13) 0.0400(13) Uani 1 1 d . . .
H33A H 0.6645 0.0886 0.2283 0.048 Uiso 1 1 calc R . .
C34 C 0.6854(2) 0.0286(4) 0.26673(12) 0.0369(12) Uani 1 1 d . . .
H34A H 0.6539 0.0264 0.2753 0.044 Uiso 1 1 calc R . .
C35 C 0.77443(19) 0.0333(3) 0.24024(10) 0.0270(10) Uani 1 1 d . . .
H35A H 0.8054 0.0334 0.2310 0.032 Uiso 1 1 calc R . .
C36 C 0.77068(19) -0.0036(3) 0.26827(10) 0.0273(10) Uani 1 1 d . . .
H36A H 0.7987 -0.0279 0.2780 0.033 Uiso 1 1 calc R . .
C37 C 0.72587(18) -0.0045(3) 0.28173(10) 0.0253(9) Uani 1 1 d . . .
C38 C 0.72118(18) -0.0364(3) 0.31256(10) 0.0236(9) Uani 1 1 d . . .
N1 N 0.94058(16) 0.5105(3) 0.57969(11) 0.0335(10) Uani 1 1 d . . .
N2 N 0.78973(17) -0.0691(3) 0.65687(9) 0.0310(9) Uani 1 1 d . . .
N3 N 0.93243(16) -0.0765(3) 0.46737(9) 0.0285(9) Uani 1 1 d . . .
N4 N 0.86490(15) 0.1805(3) 0.59075(9) 0.0278(9) Uani 1 1 d . . .
N5 N 0.86213(15) 0.0363(3) 0.56226(9) 0.0277(9) Uani 1 1 d . . .
N6 N 0.89816(16) 0.1785(3) 0.54290(9) 0.0286(9) Uani 1 1 d . . .
N21 N 0.88565(15) -0.1165(3) 0.40545(8) 0.0257(8) Uani 1 1 d . . .
N22 N 0.53736(15) -0.1069(3) 0.39347(10) 0.0294(9) Uani 1 1 d . . .
N23 N 0.73601(16) 0.0687(3) 0.22575(9) 0.0296(9) Uani 1 1 d . . .
N24 N 0.71420(15) -0.0857(3) 0.36854(8) 0.0240(8) Uani 1 1 d . . .
N25 N 0.67629(15) -0.0464(3) 0.32363(9) 0.0250(8) Uani 1 1 d . . .
N26 N 0.76269(14) -0.0494(3) 0.32724(8) 0.0222(8) Uani 1 1 d . . .
C101 C 0.8206(4) 0.335(2) 0.8742(2) 0.031(2) Uani 0.770(6) 1 d PDU A 1
C102 C 0.8500(4) 0.3449(8) 0.89943(19) 0.036(2) Uani 0.770(6) 1 d PDU A 1
C103 C 0.8999(3) 0.3536(6) 0.89930(19) 0.0363(18) Uani 0.770(6) 1 d PDU A 1
H10B H 0.9174 0.3626 0.9169 0.044 Uiso 0.770(6) 1 calc PR A 1
C104 C 0.9239(3) 0.3489(6) 0.8730(2) 0.0393(19) Uani 0.770(6) 1 d PDU A 1
H10C H 0.9583 0.3568 0.8723 0.047 Uiso 0.770(6) 1 calc PR A 1
C105 C 0.8983(4) 0.3330(7) 0.84799(19) 0.041(2) Uani 0.770(6) 1 d PDU A 1
H10D H 0.9155 0.3263 0.8301 0.050 Uiso 0.770(6) 1 calc PR A 1
C106 C 0.8462(4) 0.3263(9) 0.8481(2) 0.034(2) Uani 0.770(6) 1 d PDU A 1
C107 C 0.8189(4) 0.3016(16) 0.8210(2) 0.035(2) Uani 0.770(6) 1 d PDU A 1
C108 C 0.8448(5) 0.2843(11) 0.7950(2) 0.051(3) Uani 0.770(6) 1 d PDU A 1
H10E H 0.8791 0.2928 0.7942 0.061 Uiso 0.770(6) 1 calc PR A 1
C109 C 0.8192(5) 0.2550(13) 0.7708(3) 0.058(4) Uani 0.770(6) 1 d PDU A 1
H10F H 0.8363 0.2396 0.7534 0.069 Uiso 0.770(6) 1 calc PR A 1
C110 C 0.7696(5) 0.2476(8) 0.7715(2) 0.050(3) Uani 0.770(6) 1 d PDU A 1
H11A H 0.7525 0.2305 0.7542 0.060 Uiso 0.770(6) 1 calc PR A 1
C111 C 0.7436(4) 0.2646(13) 0.7968(3) 0.048(3) Uani 0.770(6) 1 d PDU A 1
H11B H 0.7092 0.2570 0.7969 0.057 Uiso 0.770(6) 1 calc PR A 1
C112 C 0.7679(4) 0.293(2) 0.8222(3) 0.037(2) Uani 0.770(6) 1 d PDU A 1
C113 C 0.7417(4) 0.3166(18) 0.8494(3) 0.035(2) Uani 0.770(6) 1 d PDU A 1
C114 C 0.6900(4) 0.3184(10) 0.8503(2) 0.042(2) Uani 0.770(6) 1 d PDU A 1
H11C H 0.6724 0.3029 0.8332 0.051 Uiso 0.770(6) 1 calc PR A 1
C115 C 0.6647(4) 0.3415(8) 0.8750(2) 0.044(3) Uani 0.770(6) 1 d PDU A 1
H11D H 0.6301 0.3378 0.8753 0.052 Uiso 0.770(6) 1 calc PR A 1
C116 C 0.6901(4) 0.3704(8) 0.8995(2) 0.046(3) Uani 0.770(6) 1 d PDU A 1
H11E H 0.6732 0.3931 0.9163 0.056 Uiso 0.770(6) 1 calc PR A 1
C117 C 0.7407(4) 0.3660(12) 0.8995(2) 0.044(3) Uani 0.770(6) 1 d PDU A 1
H11F H 0.7577 0.3822 0.9169 0.053 Uiso 0.770(6) 1 calc PR A 1
C118 C 0.7679(4) 0.3386(13) 0.8748(3) 0.030(2) Uani 0.770(6) 1 d PDU A 1
N101 N 0.8287(3) 0.3344(5) 0.92901(14) 0.0418(16) Uani 0.770(6) 1 d PDU A 1
O101 O 0.8357(2) 0.3998(5) 0.94665(12) 0.0527(16) Uani 0.770(6) 1 d PDU A 1
O102 O 0.8058(2) 0.2595(4) 0.93425(12) 0.0495(16) Uani 0.770(6) 1 d PDU A 1
C121 C 0.8473(9) 0.315(4) 0.8522(6) 0.0337(19) Uani 0.230(6) 1 d PDU A 2
C122 C 0.8976(8) 0.331(2) 0.8577(5) 0.0337(19) Uani 0.230(6) 1 d PDU A 2
C123 C 0.9200(10) 0.341(2) 0.8841(5) 0.0337(19) Uani 0.230(6) 1 d PDU A 2
H12A H 0.9542 0.3497 0.8856 0.040 Uiso 0.230(6) 1 calc PR A 2
C124 C 0.8910(9) 0.338(2) 0.9083(5) 0.0337(19) Uani 0.230(6) 1 d PDU A 2
H12B H 0.9049 0.3376 0.9273 0.040 Uiso 0.230(6) 1 calc PR A 2
C125 C 0.8418(10) 0.335(3) 0.9046(6) 0.0337(19) Uani 0.230(6) 1 d PDU A 2
H12C H 0.8218 0.3355 0.9215 0.040 Uiso 0.230(6) 1 calc PR A 2
C126 C 0.8182(10) 0.330(9) 0.8768(8) 0.0337(19) Uani 0.230(6) 1 d PDU A 2
C127 C 0.7641(10) 0.329(6) 0.8730(9) 0.0337(19) Uani 0.230(6) 1 d PDU A 2
C128 C 0.7345(12) 0.370(4) 0.8949(8) 0.0337(19) Uani 0.230(6) 1 d PDU A 2
H12D H 0.7481 0.4072 0.9104 0.040 Uiso 0.230(6) 1 calc PR A 2
C129 C 0.6847(12) 0.355(3) 0.8927(7) 0.0337(19) Uani 0.230(6) 1 d PDU A 2
H12E H 0.6646 0.3623 0.9094 0.040 Uiso 0.230(6) 1 calc PR A 2
C130 C 0.6645(13) 0.331(3) 0.8665(7) 0.0337(19) Uani 0.230(6) 1 d PDU A 2
H13B H 0.6300 0.3284 0.8648 0.040 Uiso 0.230(6) 1 calc PR A 2
C131 C 0.6928(11) 0.309(4) 0.8426(7) 0.0337(19) Uani 0.230(6) 1 d PDU A 2
H13C H 0.6780 0.2946 0.8244 0.040 Uiso 0.230(6) 1 calc PR A 2
C132 C 0.7437(11) 0.308(7) 0.8456(9) 0.0337(19) Uani 0.230(6) 1 d PDU A 2
C133 C 0.7758(11) 0.290(8) 0.8204(10) 0.0337(19) Uani 0.230(6) 1 d PDU A 2
C134 C 0.7554(11) 0.259(4) 0.7935(8) 0.0337(19) Uani 0.230(6) 1 d PDU A 2
H13D H 0.7209 0.2528 0.7921 0.040 Uiso 0.230(6) 1 calc PR A 2
C135 C 0.7828(12) 0.237(3) 0.7695(8) 0.0337(19) Uani 0.230(6) 1 d PDU A 2
H13E H 0.7685 0.2123 0.7522 0.040 Uiso 0.230(6) 1 calc PR A 2
C136 C 0.8325(12) 0.253(4) 0.7717(8) 0.0337(19) Uani 0.230(6) 1 d PDU A 2
H13F H 0.8525 0.2479 0.7548 0.040 Uiso 0.230(6) 1 calc PR A 2
C137 C 0.8533(12) 0.276(4) 0.7984(7) 0.0337(19) Uani 0.230(6) 1 d PDU A 2
H13G H 0.8879 0.2757 0.7997 0.040 Uiso 0.230(6) 1 calc PR A 2
C138 C 0.8265(11) 0.298(6) 0.8236(7) 0.0337(19) Uani 0.230(6) 1 d PDU A 2
N121 N 0.9306(7) 0.3537(13) 0.8331(4) 0.047(5) Uani 0.230(6) 1 d PDU A 2
O121 O 0.9637(7) 0.2970(16) 0.8281(6) 0.073(8) Uani 0.230(6) 1 d PDU A 2
O122 O 0.9214(9) 0.4276(14) 0.8191(6) 0.080(9) Uani 0.230(6) 1 d PDU A 2
C201 C 0.7847(3) 0.1244(6) 0.98341(17) 0.075(2) Uani 1 1 d DU B 3
C202 C 0.7573(4) 0.0470(7) 0.97612(15) 0.088(3) Uani 1 1 d DU B 3
H20A H 0.7230 0.0501 0.9736 0.105 Uiso 1 1 calc R B 3
C203 C 0.7836(4) -0.0366(8) 0.97267(17) 0.090(3) Uani 1 1 d DU B 3
H20B H 0.7670 -0.0947 0.9677 0.109 Uiso 1 1 calc R B 3
C204 C 0.8326(4) -0.0390(8) 0.97616(17) 0.093(3) Uani 1 1 d DU B 3
H20C H 0.8486 -0.0997 0.9742 0.111 Uiso 1 1 calc R B 3
C205 C 0.8597(4) 0.0383(8) 0.98214(18) 0.088(3) Uani 1 1 d DU B 3
H20D H 0.8942 0.0339 0.9836 0.106 Uiso 1 1 calc R B 3
C206 C 0.8350(4) 0.1275(8) 0.9862(2) 0.096(3) Uani 1 1 d DU B 3
H20E H 0.8519 0.1858 0.9906 0.115 Uiso 1 1 calc R B 3
N201 N 0.7578(3) 0.2175(6) 0.9890(2) 0.103(3) Uani 1 1 d DU B 3
O201 O 0.7149(2) 0.2215(6) 0.98025(19) 0.111(3) Uani 1 1 d DU B 3
O202 O 0.7803(3) 0.2826(6) 1.00317(19) 0.115(3) Uani 1 1 d DU B 3
C211 C 0.7767(3) 0.0361(7) 0.0737(2) 0.086(3) Uani 1 1 d DU C 4
C212 C 0.7982(3) 0.0205(9) 0.10017(17) 0.093(4) Uani 1 1 d DU C 4
H21B H 0.8017 0.0701 0.1144 0.112 Uiso 1 1 calc R C 4
C213 C 0.8142(3) -0.0724(10) 0.1046(2) 0.109(4) Uani 1 1 d DU C 4
H21C H 0.8280 -0.0901 0.1228 0.131 Uiso 1 1 calc R C 4
C214 C 0.8105(4) -0.1372(10) 0.0836(2) 0.105(4) Uani 1 1 d DU C 4
H21D H 0.8233 -0.2001 0.0872 0.126 Uiso 1 1 calc R C 4
C215 C 0.7901(5) -0.1207(9) 0.0578(2) 0.116(4) Uani 1 1 d DU C 4
H21E H 0.7896 -0.1705 0.0435 0.139 Uiso 1 1 calc R C 4
C216 C 0.7698(4) -0.0317(8) 0.05173(18) 0.090(3) Uani 1 1 d DU C 4
H21F H 0.7527 -0.0181 0.0342 0.108 Uiso 1 1 calc R C 4
N211 N 0.7575(3) 0.1319(8) 0.0672(2) 0.120(4) Uani 1 1 d DU C 4
O211 O 0.7687(4) 0.1944(7) 0.0856(3) 0.162(5) Uani 1 1 d DU C 4
O212 O 0.7289(3) 0.1430(7) 0.04549(19) 0.116(3) Uani 1 1 d DU C 4
C221 C 0.9325(4) 0.0478(9) 0.7294(2) 0.070(3) Uani 0.671(4) 1 d PDU D 5
C222 C 0.9400(3) -0.0466(8) 0.7242(2) 0.066(3) Uani 0.671(4) 1 d PDU D 5
H22B H 0.9481 -0.0898 0.7396 0.079 Uiso 0.671(4) 1 calc PR D 5
C223 C 0.9358(4) -0.0797(8) 0.6959(2) 0.062(3) Uani 0.671(4) 1 d PDU D 5
H22C H 0.9408 -0.1465 0.6919 0.075 Uiso 0.671(4) 1 calc PR D 5
C224 C 0.9248(4) -0.0193(8) 0.6740(2) 0.061(3) Uani 0.671(4) 1 d PDU D 5
H22D H 0.9249 -0.0434 0.6546 0.073 Uiso 0.671(4) 1 calc PR D 5
C225 C 0.9140(10) 0.0719(13) 0.6786(4) 0.129(7) Uani 0.671(4) 1 d PDU D 5
H22E H 0.9064 0.1136 0.6627 0.155 Uiso 0.671(4) 1 calc PR D 5
C226 C 0.9140(9) 0.1074(13) 0.7076(3) 0.122(6) Uani 0.671(4) 1 d PDU D 5
H22F H 0.9016 0.1700 0.7121 0.147 Uiso 0.671(4) 1 calc PR D 5
N221 N 0.9383(4) 0.0860(10) 0.7600(2) 0.092(4) Uani 0.671(4) 1 d PDU D 5
O221 O 0.9429(4) 0.0248(11) 0.77917(19) 0.131(6) Uani 0.671(4) 1 d PDU D 5
O222 O 0.9413(5) 0.1764(11) 0.7634(3) 0.146(7) Uani 0.671(4) 1 d PDU D 5
C231 C 0.9108(6) 0.6090(16) 0.7509(5) 0.210(11) Uani 0.671(4) 1 d PDU D 6
C232 C 0.9126(7) 0.5123(17) 0.7595(6) 0.200(10) Uani 0.671(4) 1 d PDU D 6
H23B H 0.9023 0.4921 0.7783 0.240 Uiso 0.671(4) 1 calc PR D 6
C233 C 0.9305(8) 0.4470(17) 0.7390(7) 0.224(12) Uani 0.671(4) 1 d PDU D 6
H23C H 0.9329 0.3807 0.7444 0.269 Uiso 0.671(4) 1 calc PR D 6
C234 C 0.9445(8) 0.4720(19) 0.7120(6) 0.210(12) Uani 0.671(4) 1 d PDU D 6
H23D H 0.9559 0.4235 0.6990 0.252 Uiso 0.671(4) 1 calc PR D 6
C235 C 0.9428(10) 0.563(2) 0.7034(5) 0.204(12) Uani 0.671(4) 1 d PDU D 6
H23E H 0.9524 0.5806 0.6842 0.245 Uiso 0.671(4) 1 calc PR D 6
C236 C 0.9265(11) 0.6339(19) 0.7228(5) 0.253(14) Uani 0.671(4) 1 d PDU D 6
H23F H 0.9260 0.6999 0.7169 0.303 Uiso 0.671(4) 1 calc PR D 6
N231 N 0.8903(9) 0.6843(14) 0.7712(5) 0.205(10) Uani 0.671(4) 1 d PDU D 6
O231 O 0.8785(11) 0.649(2) 0.7949(4) 0.282(13) Uani 0.671(4) 1 d PDU D 6
O232 O 0.8942(9) 0.7758(12) 0.7697(6) 0.227(11) Uani 0.671(4) 1 d PDU D 6
C241 C 0.9600(9) 0.2122(18) 0.6913(6) 0.182(13) Uani 0.329(4) 1 d PDU D 7
C242 C 0.9606(11) 0.221(2) 0.6614(6) 0.179(15) Uani 0.329(4) 1 d PDU D 7
H24B H 0.9415 0.1801 0.6494 0.215 Uiso 0.329(4) 1 calc PR D 7
C243 C 0.9894(12) 0.292(3) 0.6497(6) 0.157(15) Uani 0.329(4) 1 d PDU D 7
H24C H 0.9901 0.2988 0.6292 0.188 Uiso 0.329(4) 1 calc PR D 7
C244 C 1.0162(12) 0.350(2) 0.6658(8) 0.181(16) Uani 0.329(4) 1 d PDU D 7
H24D H 1.0357 0.3984 0.6567 0.217 Uiso 0.329(4) 1 calc PR D 7
C245 C 1.0163(14) 0.343(3) 0.6946(8) 0.215(17) Uani 0.329(4) 1 d PDU D 7
H24E H 1.0359 0.3860 0.7057 0.258 Uiso 0.329(4) 1 calc PR D 7
C246 C 0.9881(13) 0.273(3) 0.7088(6) 0.167(14) Uani 0.329(4) 1 d PDU D 7
H24F H 0.9881 0.2673 0.7294 0.201 Uiso 0.329(4) 1 calc PR D 7
N241 N 0.9288(10) 0.136(2) 0.7048(7) 0.151(10) Uani 0.329(4) 1 d PDU D 7
O241 O 0.9046(14) 0.084(3) 0.6875(9) 0.217(18) Uani 0.329(4) 1 d PDU D 7
O242 O 0.9255(15) 0.121(3) 0.7322(7) 0.246(17) Uani 0.329(4) 1 d PDU D 7
C251 C 0.9539(10) 0.638(2) 0.8078(6) 0.227(15) Uani 0.329(4) 1 d PDU D 8
C252 C 0.9874(11) 0.580(3) 0.8208(7) 0.30(2) Uani 0.329(4) 1 d PDU D 8
H25A H 1.0092 0.6052 0.8351 0.356 Uiso 0.329(4) 1 calc PR D 8
C253 C 0.9889(14) 0.484(3) 0.8126(9) 0.258(19) Uani 0.329(4) 1 d PDU D 8
H25B H 1.0122 0.4427 0.8215 0.310 Uiso 0.329(4) 1 calc PR D 8
C254 C 0.9589(15) 0.447(2) 0.7925(9) 0.240(18) Uani 0.329(4) 1 d PDU D 8
H25C H 0.9615 0.3801 0.7875 0.288 Uiso 0.329(4) 1 calc PR D 8
C255 C 0.9261(14) 0.501(3) 0.7798(7) 0.186(12) Uani 0.329(4) 1 d PDU D 8
H25D H 0.9047 0.4738 0.7657 0.223 Uiso 0.329(4) 1 calc PR D 8
C256 C 0.9226(11) 0.598(3) 0.7870(6) 0.156(12) Uani 0.329(4) 1 d PDU D 8
H25E H 0.8989 0.6380 0.7777 0.187 Uiso 0.329(4) 1 calc PR D 8
N251 N 0.9476(11) 0.743(2) 0.8142(7) 0.230(14) Uani 0.329(4) 1 d PDU D 8
O251 O 0.9744(11) 0.781(2) 0.8326(7) 0.194(18) Uani 0.329(4) 1 d PDU D 8
O252 O 0.9138(13) 0.787(3) 0.7997(9) 0.258(18) Uani 0.329(4) 1 d PDU D 8
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N3 Zn1 N21 99.83(16) . .
N3 Zn1 I1 108.43(12) . .
N21 Zn1 I1 105.17(12) . .
N3 Zn1 I2 110.80(12) . .
N21 Zn1 I2 104.06(12) . .
I1 Zn1 I2 125.26(3) . .
N1 Zn2 N22 102.26(17) 4_456 .
N1 Zn2 I4 110.30(13) 4_456 .
N22 Zn2 I4 103.37(13) . .
N1 Zn2 I3 107.97(14) 4_456 .
N22 Zn2 I3 108.19(12) . .
I4 Zn2 I3 122.77(3) . .
N2 Zn3 N23 104.56(17) 2_654 .
N2 Zn3 I5 109.85(13) 2_654 .
N23 Zn3 I5 108.49(12) . .
N2 Zn3 I6 106.59(13) 2_654 .
N23 Zn3 I6 106.96(13) . .
I5 Zn3 I6 119.38(3) . .
N1 C1 C2 122.2(5) . .
C5 C2 C1 119.5(6) . .
N1 C3 C4 123.7(6) . .
C5 C4 C3 118.5(6) . .
C2 C5 C4 118.5(5) . .
C2 C5 C6 121.5(5) . .
C4 C5 C6 120.0(5) . .
N6 C6 N4 125.2(4) . .
N6 C6 C5 117.0(4) . .
N4 C6 C5 117.7(5) . .
N2 C7 C8 123.1(5) . .
C11 C8 C7 118.6(5) . .
N2 C9 C10 121.8(5) . .
C9 C10 C11 119.6(5) . .
C8 C11 C10 118.9(5) . .
C8 C11 C12 121.7(5) . .
C10 C11 C12 119.4(4) . .
N5 C12 N4 125.4(4) . .
N5 C12 C11 117.0(4) . .
N4 C12 C11 117.5(4) . .
N3 C13 C14 122.7(5) . .
C17 C14 C13 119.3(5) . .
N3 C15 C16 122.4(5) . .
C15 C16 C17 119.1(5) . .
C14 C17 C16 118.5(5) . .
C14 C17 C18 122.0(5) . .
C16 C17 C18 119.5(4) . .
N6 C18 N5 125.4(5) . .
N6 C18 C17 118.5(4) . .
N5 C18 C17 115.9(4) . .
N21 C21 C22 122.6(5) . .
C21 C22 C25 119.3(4) . .
N21 C23 C24 123.5(4) . .
C23 C24 C25 118.4(5) . .
C24 C25 C22 118.2(4) . .
C24 C25 C26 121.3(4) . .
C22 C25 C26 120.6(4) . .
N24 C26 N26 124.6(4) . .
N24 C26 C25 117.5(4) . .
N26 C26 C25 117.9(4) . .
N22 C27 C28 122.8(5) . .
C27 C28 C31 119.2(5) . .
N22 C29 C30 123.3(5) . .
C29 C30 C31 118.8(5) . .
C28 C31 C30 118.2(5) . .
C28 C31 C32 120.3(4) . .
C30 C31 C32 121.5(4) . .
N24 C32 N25 125.4(4) . .
N24 C32 C31 116.5(4) . .
N25 C32 C31 118.0(4) . .
N23 C33 C34 122.6(5) . .
C37 C34 C33 118.3(5) . .
N23 C35 C36 122.4(5) . .
C37 C36 C35 119.1(5) . .
C36 C37 C34 119.3(4) . .
C36 C37 C38 120.5(4) . .
C34 C37 C38 120.1(5) . .
N25 C38 N26 125.3(4) . .
N25 C38 C37 118.1(4) . .
N26 C38 C37 116.5(4) . .
C3 N1 C1 117.5(5) . .
C3 N1 Zn2 120.6(4) . 4_556
C1 N1 Zn2 121.7(4) . 4_556
C9 N2 C7 118.0(4) . .
C9 N2 Zn3 118.6(3) . 2_655
C7 N2 Zn3 123.2(4) . 2_655
C13 N3 C15 118.0(5) . .
C13 N3 Zn1 121.5(4) . .
C15 N3 Zn1 119.9(3) . .
C6 N4 C12 114.4(4) . .
C18 N5 C12 114.6(4) . .
C18 N6 C6 115.0(4) . .
C23 N21 C21 118.1(4) . .
C23 N21 Zn1 121.2(3) . .
C21 N21 Zn1 120.6(3) . .
C27 N22 C29 117.7(4) . .
C27 N22 Zn2 120.4(4) . .
C29 N22 Zn2 121.6(4) . .
C35 N23 C33 118.2(4) . .
C35 N23 Zn3 122.0(3) . .
C33 N23 Zn3 118.8(4) . .
C32 N24 C26 115.2(4) . .
C38 N25 C32 114.3(4) . .
C38 N26 C26 115.1(4) . .
C106 C101 C102 115.0(10) . .
C106 C101 C118 121.5(10) . .
C102 C101 C118 123.4(9) . .
C103 C102 C101 125.0(8) . .
C103 C102 N101 113.8(7) . .
C101 C102 N101 120.8(9) . .
C104 C103 C102 118.4(8) . .
C105 C104 C103 120.0(8) . .
C104 C105 C106 121.4(8) . .
C101 C106 C105 120.0(10) . .
C101 C106 C107 118.8(10) . .
C105 C106 C107 121.0(9) . .
C112 C107 C108 121.3(10) . .
C112 C107 C106 119.3(8) . .
C108 C107 C106 119.4(10) . .
C109 C108 C107 118.5(13) . .
C108 C109 C110 120.8(11) . .
C109 C110 C111 121.4(9) . .
C110 C111 C112 120.1(10) . .
C107 C112 C111 117.9(9) . .
C107 C112 C113 119.8(11) . .
C111 C112 C113 122.3(11) . .
C118 C113 C114 118.9(9) . .
C118 C113 C112 120.1(10) . .
C114 C113 C112 121.0(10) . .
C115 C114 C113 122.4(9) . .
C114 C115 C116 119.0(9) . .
C117 C116 C115 119.4(9) . .
C118 C117 C116 122.8(9) . .
C113 C118 C117 117.1(9) . .
C113 C118 C101 119.2(9) . .
C117 C118 C101 123.6(9) . .
O101 N101 O102 124.5(7) . .
O101 N101 C102 118.0(7) . .
O102 N101 C102 117.4(7) . .
C126 C121 C122 113(2) . .
C126 C121 C138 122(2) . .
C122 C121 C138 125(2) . .
C123 C122 C121 127.7(18) . .
C123 C122 N121 112.5(18) . .
C121 C122 N121 119.3(19) . .
C122 C123 C124 117(2) . .
C125 C124 C123 118(2) . .
C124 C125 C126 124(2) . .
C121 C126 C125 118(2) . .
C121 C126 C127 118(2) . .
C125 C126 C127 124(2) . .
C132 C127 C128 119(3) . .
C132 C127 C126 120(2) . .
C128 C127 C126 119(3) . .
C129 C128 C127 117(2) . .
C128 C129 C130 120(2) . .
C129 C130 C131 122(2) . .
C130 C131 C132 119(2) . .
C127 C132 C131 119(2) . .
C127 C132 C133 120(2) . .
C131 C132 C133 121(2) . .
C138 C133 C134 121(2) . .
C138 C133 C132 119(2) . .
C134 C133 C132 120(2) . .
C135 C134 C133 123(2) . .
C134 C135 C136 117(2) . .
C137 C136 C135 120(2) . .
C138 C137 C136 124(2) . .
C133 C138 C137 114(2) . .
C133 C138 C121 120(2) . .
C137 C138 C121 125(2) . .
O121 N121 O122 126(2) . .
O121 N121 C122 117.6(19) . .
O122 N121 C122 116.6(19) . .
C202 C201 C206 127.0(9) . .
C202 C201 N201 116.5(8) . .
C206 C201 N201 116.5(8) . .
C201 C202 C203 113.8(10) . .
C202 C203 C204 121.9(11) . .
C205 C204 C203 124.1(11) . .
C204 C205 C206 117.3(10) . .
C201 C206 C205 115.8(10) . .
O201 N201 O202 126.4(9) . .
O201 N201 C201 116.6(8) . .
O202 N201 C201 116.9(8) . .
C212 C211 C216 126.7(9) . .
C212 C211 N211 118.7(9) . .
C216 C211 N211 114.6(9) . .
C213 C212 C211 114.6(9) . .
C214 C213 C212 120.2(9) . .
C213 C214 C215 124.5(12) . .
C214 C215 C216 120.3(11) . .
C215 C216 C211 113.5(9) . .
O211 N211 O212 126.7(12) . .
O211 N211 C211 113.7(10) . .
O212 N211 C211 119.3(9) . .
C222 C221 C226 120.2(10) . .
C222 C221 N221 119.2(10) . .
C226 C221 N221 120.2(11) . .
C221 C222 C223 118.4(10) . .
C224 C223 C222 121.3(10) . .
C225 C224 C223 121.9(11) . .
C224 C225 C226 118.8(15) . .
C225 C226 C221 118.1(14) . .
O221 N221 O222 126.1(11) . .
O221 N221 C221 116.0(11) . .
O222 N221 C221 117.7(12) . .
C232 C231 C236 119.0(16) . .
C232 C231 N231 119.9(17) . .
C236 C231 N231 121.0(18) . .
C233 C232 C231 116.1(18) . .
C234 C233 C232 124(2) . .
C235 C234 C233 121(2) . .
C234 C235 C236 118.9(19) . .
C235 C236 C231 121.1(18) . .
O231 N231 O232 117(2) . .
O231 N231 C231 112.0(17) . .
O232 N231 C231 128.5(18) . .
C242 C241 C246 120.9(17) . .
C242 C241 N241 119.1(19) . .
C246 C241 N241 120.0(19) . .
C243 C242 C241 117.8(19) . .
C244 C243 C242 123(2) . .
C245 C244 C243 121(2) . .
C244 C245 C246 121(2) . .
C245 C246 C241 116.7(18) . .
O241 N241 O242 120(2) . .
O241 N241 C241 116(2) . .
O242 N241 C241 124(2) . .
C252 C251 C256 119.6(18) . .
C252 C251 N251 124(2) . .
C256 C251 N251 116.4(19) . .
C251 C252 C253 117(2) . .
C254 C253 C252 123(2) . .
C255 C254 C253 121(2) . .
C254 C255 C256 120(2) . .
C255 C256 C251 120(2) . .
O252 N251 C251 116(2) . .
O252 N251 O251 126(2) . .
C251 N251 O251 119(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 2.064(4) .
Zn1 N21 2.075(4) .
Zn1 I1 2.5470(7) .
Zn1 I2 2.5473(8) .
Zn2 N1 2.056(4) 4_456
Zn2 N22 2.073(4) .
Zn2 I4 2.5419(9) .
Zn2 I3 2.5529(9) .
Zn3 N2 2.043(4) 2_654
Zn3 N23 2.052(4) .
Zn3 I5 2.5487(8) .
Zn3 I6 2.5653(8) .
C1 N1 1.340(8) .
C1 C2 1.389(8) .
C2 C5 1.372(8) .
C3 N1 1.329(8) .
C3 C4 1.382(8) .
C4 C5 1.382(8) .
C5 C6 1.486(7) .
C6 N6 1.339(7) .
C6 N4 1.341(6) .
C7 N2 1.350(7) .
C7 C8 1.379(8) .
C8 C11 1.374(7) .
C9 N2 1.348(6) .
C9 C10 1.376(7) .
C10 C11 1.394(7) .
C11 C12 1.480(7) .
C12 N5 1.337(6) .
C12 N4 1.343(6) .
C13 N3 1.341(7) .
C13 C14 1.381(8) .
C14 C17 1.378(7) .
C15 N3 1.352(7) .
C15 C16 1.375(7) .
C16 C17 1.397(7) .
C17 C18 1.488(7) .
C18 N6 1.328(6) .
C18 N5 1.338(6) .
C21 N21 1.349(6) .
C21 C22 1.373(7) .
C22 C25 1.396(7) .
C23 N21 1.326(7) .
C23 C24 1.385(7) .
C24 C25 1.395(7) .
C25 C26 1.467(6) .
C26 N24 1.339(6) .
C26 N26 1.336(6) .
C27 N22 1.344(7) .
C27 C28 1.381(7) .
C28 C31 1.391(7) .
C29 N22 1.344(7) .
C29 C30 1.377(8) .
C30 C31 1.396(7) .
C31 C32 1.478(6) .
C32 N24 1.328(6) .
C32 N25 1.341(6) .
C33 N23 1.345(7) .
C33 C34 1.395(8) .
C34 C37 1.384(7) .
C35 N23 1.339(6) .
C35 C36 1.387(7) .
C36 C37 1.376(7) .
C37 C38 1.487(6) .
C38 N25 1.339(6) .
C38 N26 1.335(6) .
N1 Zn2 2.056(4) 4_556
N2 Zn3 2.043(4) 2_655
C101 C106 1.398(9) .
C101 C102 1.417(12) .
C101 C118 1.446(13) .
C102 C103 1.372(12) .
C102 N101 1.486(10) .
C103 C104 1.377(12) .
C104 C105 1.363(12) .
C105 C106 1.432(13) .
C106 C107 1.491(14) .
C107 C112 1.404(15) .
C107 C108 1.410(13) .
C108 C109 1.373(16) .
C109 C110 1.366(16) .
C110 C111 1.382(14) .
C111 C112 1.399(13) .
C112 C113 1.481(10) .
C113 C118 1.404(12) .
C113 C114 1.417(13) .
C114 C115 1.368(13) .
C115 C116 1.383(13) .
C116 C117 1.389(14) .
C117 C118 1.408(13) .
N101 O101 1.228(8) .
N101 O102 1.232(8) .
C121 C126 1.400(16) .
C121 C122 1.42(2) .
C121 C138 1.45(2) .
C122 C123 1.37(2) .
C122 N121 1.479(18) .
C123 C124 1.37(2) .
C124 C125 1.36(2) .
C125 C126 1.43(2) .
C126 C127 1.49(2) .
C127 C132 1.41(2) .
C127 C128 1.41(2) .
C128 C129 1.38(2) .
C129 C130 1.37(2) .
C130 C131 1.38(2) .
C131 C132 1.40(2) .
C132 C133 1.477(16) .
C133 C138 1.40(2) .
C133 C134 1.42(2) .
C134 C135 1.37(2) .
C135 C136 1.38(2) .
C136 C137 1.39(2) .
C137 C138 1.41(2) .
N121 O121 1.222(17) .
N121 O122 1.231(17) .
C201 C202 1.347(11) .
C201 C206 1.389(11) .
C201 N201 1.503(10) .
C202 C203 1.368(11) .
C203 C204 1.354(12) .
C204 C205 1.327(12) .
C205 C206 1.417(12) .
N201 O201 1.244(9) .
N201 O202 1.270(9) .
C211 C212 1.369(11) .
C211 C216 1.388(11) .
C211 N211 1.453(12) .
C212 C213 1.370(13) .
C213 C214 1.317(13) .
C214 C215 1.329(12) .
C215 C216 1.377(13) .
N211 O211 1.246(11) .
N211 O212 1.277(10) .
C221 C222 1.341(13) .
C221 C226 1.388(15) .
C221 N221 1.510(11) .
C222 C223 1.378(12) .
C223 C224 1.340(13) .
C224 C225 1.309(16) .
C225 C226 1.422(16) .
N221 O221 1.225(13) .
N221 O222 1.259(13) .
C231 C232 1.391(16) .
C231 C236 1.403(16) .
C231 N231 1.506(15) .
C232 C233 1.392(16) .
C233 C234 1.341(17) .
C234 C235 1.322(17) .
C235 C236 1.393(17) .
N231 O231 1.235(15) .
N231 O232 1.267(15) .
C241 C242 1.374(16) .
C241 C246 1.396(17) .
C241 N241 1.496(16) .
C242 C243 1.361(17) .
C243 C244 1.321(17) .
C244 C245 1.323(18) .
C245 C246 1.399(18) .
N241 O241 1.256(16) .
N241 O242 1.276(16) .
C251 C252 1.354(17) .
C251 C256 1.394(17) .
C251 N251 1.491(16) .
C252 C253 1.380(17) .
C253 C254 1.337(17) .
C254 C255 1.308(18) .
C255 C256 1.385(18) .
N251 O252 1.292(17) .
N251 O251 1.233(16) .
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_4
N1 C1 C2 C5 0.4(10) . .
N1 C3 C4 C5 0.0(13) . .
C1 C2 C5 C4 -0.2(10) . .
C1 C2 C5 C6 -177.3(6) . .
C3 C4 C5 C2 0.1(11) . .
C3 C4 C5 C6 177.1(6) . .
C2 C5 C6 N6 14.1(8) . .
C4 C5 C6 N6 -162.8(6) . .
C2 C5 C6 N4 -169.3(5) . .
C4 C5 C6 N4 13.7(8) . .
N2 C7 C8 C11 0.3(10) . .
N2 C9 C10 C11 -0.7(8) . .
C7 C8 C11 C10 -0.7(9) . .
C7 C8 C11 C12 -179.1(5) . .
C9 C10 C11 C8 0.9(8) . .
C9 C10 C11 C12 179.3(5) . .
C8 C11 C12 N5 -163.1(5) . .
C10 C11 C12 N5 18.6(7) . .
C8 C11 C12 N4 19.6(7) . .
C10 C11 C12 N4 -158.7(5) . .
N3 C13 C14 C17 0.0(9) . .
N3 C15 C16 C17 -0.7(8) . .
C13 C14 C17 C16 -0.5(9) . .
C13 C14 C17 C18 -178.0(5) . .
C15 C16 C17 C14 0.8(8) . .
C15 C16 C17 C18 178.4(5) . .
C14 C17 C18 N6 -176.5(5) . .
C16 C17 C18 N6 6.0(7) . .
C14 C17 C18 N5 7.2(8) . .
C16 C17 C18 N5 -170.3(5) . .
N21 C21 C22 C25 0.5(7) . .
N21 C23 C24 C25 0.5(8) . .
C23 C24 C25 C22 -0.1(7) . .
C23 C24 C25 C26 178.8(4) . .
C21 C22 C25 C24 -0.3(7) . .
C21 C22 C25 C26 -179.3(4) . .
C24 C25 C26 N24 2.1(6) . .
C22 C25 C26 N24 -179.0(4) . .
C24 C25 C26 N26 -178.4(4) . .
C22 C25 C26 N26 0.5(6) . .
N22 C27 C28 C31 0.8(8) . .
N22 C29 C30 C31 1.2(8) . .
C27 C28 C31 C30 1.0(7) . .
C27 C28 C31 C32 -178.2(4) . .
C29 C30 C31 C28 -1.9(7) . .
C29 C30 C31 C32 177.2(5) . .
C28 C31 C32 N24 8.8(6) . .
C30 C31 C32 N24 -170.3(4) . .
C28 C31 C32 N25 -170.2(4) . .
C30 C31 C32 N25 10.7(7) . .
N23 C33 C34 C37 0.5(9) . .
N23 C35 C36 C37 0.4(7) . .
C35 C36 C37 C34 1.9(7) . .
C35 C36 C37 C38 -175.3(4) . .
C33 C34 C37 C36 -2.3(8) . .
C33 C34 C37 C38 174.8(5) . .
C36 C37 C38 N25 -172.7(4) . .
C34 C37 C38 N25 10.2(7) . .
C36 C37 C38 N26 9.7(6) . .
C34 C37 C38 N26 -167.4(5) . .
C4 C3 N1 C1 0.1(11) . .
C4 C3 N1 Zn2 -175.0(6) . 4_556
C2 C1 N1 C3 -0.3(10) . .
C2 C1 N1 Zn2 174.7(5) . 4_556
C10 C9 N2 C7 0.3(8) . .
C10 C9 N2 Zn3 176.0(4) . 2_655
C8 C7 N2 C9 -0.1(10) . .
C8 C7 N2 Zn3 -175.6(5) . 2_655
C14 C13 N3 C15 0.2(9) . .
C14 C13 N3 Zn1 -171.4(5) . .
C16 C15 N3 C13 0.2(8) . .
C16 C15 N3 Zn1 171.9(4) . .
N21 Zn1 N3 C13 79.8(4) . .
I1 Zn1 N3 C13 -170.4(4) . .
I2 Zn1 N3 C13 -29.4(5) . .
N21 Zn1 N3 C15 -91.6(4) . .
I1 Zn1 N3 C15 18.2(4) . .
I2 Zn1 N3 C15 159.2(4) . .
N6 C6 N4 C12 0.2(7) . .
C5 C6 N4 C12 -176.1(4) . .
N5 C12 N4 C6 -0.1(7) . .
C11 C12 N4 C6 177.0(4) . .
N6 C18 N5 C12 -2.3(7) . .
C17 C18 N5 C12 173.8(4) . .
N4 C12 N5 C18 1.0(7) . .
C11 C12 N5 C18 -176.0(4) . .
N5 C18 N6 C6 2.3(8) . .
C17 C18 N6 C6 -173.7(4) . .
N4 C6 N6 C18 -1.2(7) . .
C5 C6 N6 C18 175.1(4) . .
C24 C23 N21 C21 -0.4(7) . .
C24 C23 N21 Zn1 -176.1(4) . .
C22 C21 N21 C23 -0.1(7) . .
C22 C21 N21 Zn1 175.6(4) . .
N3 Zn1 N21 C23 -47.8(4) . .
I1 Zn1 N21 C23 -160.1(4) . .
I2 Zn1 N21 C23 66.7(4) . .
N3 Zn1 N21 C21 136.6(4) . .
I1 Zn1 N21 C21 24.3(4) . .
I2 Zn1 N21 C21 -108.9(4) . .
C28 C27 N22 C29 -1.6(8) . .
C28 C27 N22 Zn2 171.7(4) . .
C30 C29 N22 C27 0.6(8) . .
C30 C29 N22 Zn2 -172.6(4) . .
N1 Zn2 N22 C27 99.5(4) 4_456 .
I4 Zn2 N22 C27 -145.9(4) . .
I3 Zn2 N22 C27 -14.3(4) . .
N1 Zn2 N22 C29 -87.4(4) 4_456 .
I4 Zn2 N22 C29 27.2(4) . .
I3 Zn2 N22 C29 158.8(4) . .
C36 C35 N23 C33 -2.2(7) . .
C36 C35 N23 Zn3 166.3(4) . .
C34 C33 N23 C35 1.7(9) . .
C34 C33 N23 Zn3 -167.2(5) . .
N2 Zn3 N23 C35 117.3(4) 2_654 .
I5 Zn3 N23 C35 0.1(4) . .
I6 Zn3 N23 C35 -129.9(4) . .
N2 Zn3 N23 C33 -74.2(4) 2_654 .
I5 Zn3 N23 C33 168.6(4) . .
I6 Zn3 N23 C33 38.6(4) . .
N25 C32 N24 C26 0.4(7) . .
C31 C32 N24 C26 -178.4(4) . .
N26 C26 N24 C32 -0.4(7) . .
C25 C26 N24 C32 179.0(4) . .
N26 C38 N25 C32 0.4(6) . .
C37 C38 N25 C32 -177.0(4) . .
N24 C32 N25 C38 -0.4(6) . .
C31 C32 N25 C38 178.5(4) . .
N25 C38 N26 C26 -0.4(6) . .
C37 C38 N26 C26 177.1(4) . .
N24 C26 N26 C38 0.4(6) . .
C25 C26 N26 C38 -179.1(4) . .
C106 C101 C102 C103 5(3) . .
C118 C101 C102 C103 -171.6(19) . .
C106 C101 C102 N101 -167.3(16) . .
C118 C101 C102 N101 16(3) . .
C101 C102 C103 C104 -2(2) . .
N101 C102 C103 C104 170.3(7) . .
C102 C103 C104 C105 -2.0(12) . .
C103 C104 C105 C106 3.6(13) . .
C102 C101 C106 C105 -3(3) . .
C118 C101 C106 C105 173.4(19) . .
C102 C101 C106 C107 171.5(18) . .
C118 C101 C106 C107 -12(3) . .
C104 C105 C106 C101 -1(2) . .
C104 C105 C106 C107 -175.4(12) . .
C101 C106 C107 C112 3(3) . .
C105 C106 C107 C112 178.0(18) . .
C101 C106 C107 C108 -174(2) . .
C105 C106 C107 C108 0(2) . .
C112 C107 C108 C109 -2(3) . .
C106 C107 C108 C109 175.4(14) . .
C107 C108 C109 C110 3(2) . .
C108 C109 C110 C111 -3(2) . .
C109 C110 C111 C112 2(2) . .
C108 C107 C112 C111 1(3) . .
C106 C107 C112 C111 -176.7(19) . .
C108 C107 C112 C113 -177(2) . .
C106 C107 C112 C113 6(3) . .
C110 C111 C112 C107 -1(3) . .
C110 C111 C112 C113 177(2) . .
C107 C112 C113 C118 -6(4) . .
C111 C112 C113 C118 176(2) . .
C107 C112 C113 C114 173(2) . .
C111 C112 C113 C114 -5(4) . .
C118 C113 C114 C115 1(3) . .
C112 C113 C114 C115 -179(2) . .
C113 C114 C115 C116 4(2) . .
C114 C115 C116 C117 -6.4(19) . .
C115 C116 C117 C118 4(2) . .
C114 C113 C118 C117 -3(3) . .
C112 C113 C118 C117 176(2) . .
C114 C113 C118 C101 179(2) . .
C112 C113 C118 C101 -2(3) . .
C116 C117 C118 C113 1(3) . .
C116 C117 C118 C101 179(2) . .
C106 C101 C118 C113 11(4) . .
C102 C101 C118 C113 -173(2) . .
C106 C101 C118 C117 -167(2) . .
C102 C101 C118 C117 9(4) . .
C103 C102 N101 O101 59.7(11) . .
C101 C102 N101 O101 -127.2(18) . .
C103 C102 N101 O102 -119.2(9) . .
C101 C102 N101 O102 53.9(19) . .
C126 C121 C122 C123 13(8) . .
C138 C121 C122 C123 -175(5) . .
C126 C121 C122 N121 -158(6) . .
C138 C121 C122 N121 14(7) . .
C121 C122 C123 C124 -2(6) . .
N121 C122 C123 C124 169(2) . .
C122 C123 C124 C125 -6(5) . .
C123 C124 C125 C126 3(8) . .
C122 C121 C126 C125 -15(11) . .
C138 C121 C126 C125 173(7) . .
C122 C121 C126 C127 172(7) . .
C138 C121 C126 C127 0(13) . .
C124 C125 C126 C121 9(13) . .
C124 C125 C126 C127 -179(7) . .
C121 C126 C127 C132 3(13) . .
C125 C126 C127 C132 -169(9) . .
C121 C126 C127 C128 -162(8) . .
C125 C126 C127 C128 26(14) . .
C132 C127 C128 C129 24(9) . .
C126 C127 C128 C129 -171(7) . .
C127 C128 C129 C130 -21(7) . .
C128 C129 C130 C131 8(7) . .
C129 C130 C131 C132 3(9) . .
C128 C127 C132 C131 -14(12) . .
C126 C127 C132 C131 -179(8) . .
C128 C127 C132 C133 164(8) . .
C126 C127 C132 C133 -1(13) . .
C130 C131 C132 C127 1(11) . .
C130 C131 C132 C133 -177(8) . .
C127 C132 C133 C138 -4(15) . .
C131 C132 C133 C138 174(9) . .
C127 C132 C133 C134 173(8) . .
C131 C132 C133 C134 -9(15) . .
C138 C133 C134 C135 -1(13) . .
C132 C133 C134 C135 -178(8) . .
C133 C134 C135 C136 -4(9) . .
C134 C135 C136 C137 9(7) . .
C135 C136 C137 C138 -10(8) . .
C134 C133 C138 C137 1(13) . .
C132 C133 C138 C137 178(8) . .
C134 C133 C138 C121 -170(8) . .
C132 C133 C138 C121 7(14) . .
C136 C137 C138 C133 4(10) . .
C136 C137 C138 C121 175(6) . .
C126 C121 C138 C133 -5(12) . .
C122 C121 C138 C133 -176(7) . .
C126 C121 C138 C137 -175(8) . .
C122 C121 C138 C137 14(10) . .
C123 C122 N121 O121 70(4) . .
C121 C122 N121 O121 -118(4) . .
C123 C122 N121 O122 -111(3) . .
C121 C122 N121 O122 61(4) . .
C206 C201 C202 C203 3.2(12) . .
N201 C201 C202 C203 -177.1(7) . .
C201 C202 C203 C204 -0.5(10) . .
C202 C203 C204 C205 -2.4(13) . .
C203 C204 C205 C206 2.7(14) . .
C202 C201 C206 C205 -2.9(14) . .
N201 C201 C206 C205 177.4(8) . .
C204 C205 C206 C201 -0.2(13) . .
C202 C201 N201 O201 -15.6(13) . .
C206 C201 N201 O201 164.2(10) . .
C202 C201 N201 O202 161.6(9) . .
C206 C201 N201 O202 -18.6(14) . .
C216 C211 C212 C213 0.3(11) . .
N211 C211 C212 C213 178.7(8) . .
C211 C212 C213 C214 3.2(11) . .
C212 C213 C214 C215 -2.7(18) . .
C213 C214 C215 C216 -2(2) . .
C214 C215 C216 C211 4.9(18) . .
C212 C211 C216 C215 -4.3(15) . .
N211 C211 C216 C215 177.3(10) . .
C212 C211 N211 O211 8.9(13) . .
C216 C211 N211 O211 -172.5(10) . .
C212 C211 N211 O212 -165.8(9) . .
C216 C211 N211 O212 12.8(13) . .
C226 C221 C222 C223 9.2(16) . .
N221 C221 C222 C223 -178.3(9) . .
C221 C222 C223 C224 0.6(13) . .
C222 C223 C224 C225 -5(2) . .
C223 C224 C225 C226 0(3) . .
C224 C225 C226 C221 10(4) . .
C222 C221 C226 C225 -14(3) . .
N221 C221 C226 C225 173.3(19) . .
C222 C221 N221 O221 -10.3(16) . .
C226 C221 N221 O221 162.3(16) . .
C222 C221 N221 O222 165.2(11) . .
C226 C221 N221 O222 -22(2) . .
C236 C231 C232 C233 0.2(19) . .
N231 C231 C232 C233 177.7(15) . .
C231 C232 C233 C234 -1.4(18) . .
C232 C233 C234 C235 1(3) . .
C233 C234 C235 C236 1(4) . .
C234 C235 C236 C231 -2(4) . .
C232 C231 C236 C235 1(4) . .
N231 C231 C236 C235 -176(2) . .
C232 C231 N231 O231 3(3) . .
C236 C231 N231 O231 -180(2) . .
C232 C231 N231 O232 165(2) . .
C236 C231 N231 O232 -18(4) . .
C246 C241 C242 C243 -0.1(3) . .
N241 C241 C242 C243 -180.0(3) . .
C241 C242 C243 C244 -0.1(3) . .
C242 C243 C244 C245 0.1(7) . .
C243 C244 C245 C246 0.1(9) . .
C244 C245 C246 C241 -0.2(9) . .
C242 C241 C246 C245 0.2(6) . .
N241 C241 C246 C245 -179.9(5) . .
C242 C241 N241 O241 0.0(6) . .
C246 C241 N241 O241 -179.9(5) . .
C242 C241 N241 O242 -180.0(5) . .
C246 C241 N241 O242 0.1(8) . .
C256 C251 C252 C253 0.1(3) . .
N251 C251 C252 C253 -180.0(3) . .
C251 C252 C253 C254 0.2(3) . .
C252 C253 C254 C255 -0.5(7) . .
C253 C254 C255 C256 0.6(9) . .
C254 C255 C256 C251 -0.3(9) . .
C252 C251 C256 C255 0.0(7) . .
N251 C251 C256 C255 -180.0(5) . .
C252 C251 N251 O252 179.9(4) . .
C256 C251 N251 O252 -0.2(7) . .
C252 C251 N251 O251 -0.3(7) . .
C256 C251 N251 O251 179.7(5) . .
