#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:30:34 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178873 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/02/4110294.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_4110294
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            'C75 H84 I6 N12 O5.07 Zn3'
_chemical_formula_weight         2192.09
_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                   27.449(4)
_cell_length_b                   13.707(2)
_cell_length_c                   45.248(7)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    82(2)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      2.28
_cell_volume                     17024(4)
_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      82(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            191324
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.067
_exptl_absorpt_correction_T_max  0.6562
_exptl_absorpt_correction_T_min  0.4597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      0
_exptl_crystal_description       needle
_exptl_crystal_F_000             8532
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.701
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         20938
_refine_ls_number_restraints     1102
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0667P)²+96.6729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1811
_reflns_number_gt                13293
_reflns_number_total             20938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0752540-file002_7.cif
_cod_data_source_block           GE2_4b
_cod_original_cell_volume        17024(5)
_cod_database_code               4110294
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 0.74364(3) 0.65483(6) 0.185308(17) 0.0386(2) Uani 1 1 d . . .
Zn2 Zn 0.47171(3) 0.36423(6) 0.415829(19) 0.03758(19) Uani 1 1 d . . .
Zn3 Zn 0.94610(3) 0.33709(6) 0.422970(18) 0.0397(2) Uani 1 1 d . . .
I1 I 0.83332(2) 0.65735(6) 0.172129(14) 0.06752(19) Uani 1 1 d . . .
I2 I 0.69889(2) 0.81523(4) 0.192808(13) 0.05781(17) Uani 1 1 d . . .
I3 I 0.42000(2) 0.28030(5) 0.377398(17) 0.0694(2) Uani 1 1 d . . .
I4 I 0.49163(2) 0.28835(4) 0.465806(13) 0.05314(15) Uani 1 1 d . . .
I5 I 0.93315(3) 0.15551(4) 0.431276(14) 0.06502(19) Uani 1 1 d . . .
I6 I 1.01564(2) 0.41835(6) 0.395614(15) 0.0744(2) Uani 1 1 d . . .
C1 C 0.5826(3) 0.0461(5) 0.09747(15) 0.0398(16) Uani 1 1 d . . .
H1A H 0.5875 0.0147 0.1160 0.048 Uiso 1 1 calc R . .
C2 C 0.6008(3) 0.1378(6) 0.09372(17) 0.049(2) Uani 1 1 d . . .
H2A H 0.6180 0.1690 0.1093 0.059 Uiso 1 1 calc R . .
C3 C 0.5521(3) 0.0439(5) 0.05012(15) 0.0401(16) Uani 1 1 d . . .
H3A H 0.5354 0.0108 0.0347 0.048 Uiso 1 1 calc R . .
C4 C 0.5691(3) 0.1365(5) 0.04491(15) 0.0392(16) Uani 1 1 d . . .
H4A H 0.5638 0.1668 0.0263 0.047 Uiso 1 1 calc R . .
C5 C 0.5939(3) 0.1853(5) 0.06683(15) 0.0353(15) Uani 1 1 d . . .
C6 C 0.6092(3) 0.2875(5) 0.06377(15) 0.0363(15) Uani 1 1 d . . .
C7 C 0.5552(3) 0.4957(6) -0.03608(16) 0.050(2) Uani 1 1 d . . .
H7A H 0.5393 0.4645 -0.0522 0.060 Uiso 1 1 calc R . .
C8 C 0.5676(3) 0.4406(6) -0.01141(17) 0.055(2) Uani 1 1 d . . .
H8A H 0.5595 0.3733 -0.0105 0.066 Uiso 1 1 calc R . .
C9 C 0.5869(3) 0.6327(5) -0.01495(16) 0.0448(18) Uani 1 1 d . . .
H9A H 0.5936 0.7006 -0.0160 0.054 Uiso 1 1 calc R . .
C10 C 0.6006(3) 0.5833(5) 0.01014(15) 0.0461(19) Uani 1 1 d . . .
H10A H 0.6159 0.6164 0.0261 0.055 Uiso 1 1 calc R . .
C11 C 0.5915(3) 0.4844(5) 0.01158(14) 0.0360(15) Uani 1 1 d . . .
C12 C 0.6062(3) 0.4285(5) 0.03826(15) 0.0364(15) Uani 1 1 d . . .
C13 C 0.6883(4) 0.6221(6) 0.13117(18) 0.058(2) Uani 1 1 d . . .
H13A H 0.6895 0.6914 0.1308 0.069 Uiso 1 1 calc R . .
C14 C 0.6677(4) 0.5756(6) 0.10790(18) 0.058(2) Uani 1 1 d . . .
H14A H 0.6559 0.6118 0.0915 0.070 Uiso 1 1 calc R . .
C15 C 0.7023(4) 0.4795(6) 0.15469(18) 0.060(3) Uani 1 1 d . . .
H15A H 0.7151 0.4446 0.1711 0.071 Uiso 1 1 calc R . .
C16 C 0.6800(4) 0.4281(6) 0.13253(18) 0.055(2) Uani 1 1 d . . .
H16A H 0.6758 0.3595 0.1341 0.066 Uiso 1 1 calc R . .
C17 C 0.6639(3) 0.4768(5) 0.10817(15) 0.0393(16) Uani 1 1 d . . .
C18 C 0.6415(3) 0.4247(5) 0.08293(15) 0.0383(16) Uani 1 1 d . . .
C21 C 0.7705(3) 0.5394(5) 0.23807(14) 0.0342(15) Uani 1 1 d . . .
H21A H 0.8016 0.5383 0.2288 0.041 Uiso 1 1 calc R . .
C22 C 0.7662(3) 0.5027(5) 0.26622(14) 0.0348(15) Uani 1 1 d . . .
H22A H 0.7939 0.4783 0.2764 0.042 Uiso 1 1 calc R . .
C23 C 0.6894(3) 0.5729(5) 0.23583(16) 0.0422(17) Uani 1 1 d . . .
H23A H 0.6622 0.5973 0.2251 0.051 Uiso 1 1 calc R . .
C24 C 0.6817(3) 0.5362(5) 0.26340(16) 0.0398(16) Uani 1 1 d . . .
H24A H 0.6497 0.5341 0.2715 0.048 Uiso 1 1 calc R . .
C25 C 0.7210(3) 0.5020(4) 0.27945(14) 0.0318(14) Uani 1 1 d . . .
C26 C 0.7167(3) 0.4712(4) 0.31084(14) 0.0303(14) Uani 1 1 d . . .
C27 C 0.5382(3) 0.4162(7) 0.36607(19) 0.057(2) Uani 1 1 d . . .
H27A H 0.5083 0.4214 0.3556 0.068 Uiso 1 1 calc R . .
C28 C 0.5807(3) 0.4314(7) 0.35079(17) 0.050(2) Uani 1 1 d . . .
H28A H 0.5799 0.4464 0.3303 0.060 Uiso 1 1 calc R . .
C29 C 0.5782(3) 0.3900(5) 0.40914(15) 0.0375(16) Uani 1 1 d . . .
H29A H 0.5775 0.3765 0.4297 0.045 Uiso 1 1 calc R . .
C30 C 0.6225(3) 0.4039(5) 0.39570(16) 0.0399(16) Uani 1 1 d . . .
H30A H 0.6517 0.3994 0.4069 0.048 Uiso 1 1 calc R . .
C31 C 0.6245(2) 0.4245(4) 0.36567(15) 0.0315(14) Uani 1 1 d . . .
C32 C 0.6719(2) 0.4363(4) 0.35092(14) 0.0295(14) Uani 1 1 d . . .
C33 C 0.8402(3) 0.3676(5) 0.41384(15) 0.0345(15) Uani 1 1 d . . .
H33A H 0.8390 0.3457 0.4338 0.041 Uiso 1 1 calc R . .
C34 C 0.7975(3) 0.3842(5) 0.39950(14) 0.0323(14) Uani 1 1 d . . .
H34A H 0.7673 0.3736 0.4092 0.039 Uiso 1 1 calc R . .
C35 C 0.8853(2) 0.4133(5) 0.37334(14) 0.0320(14) Uani 1 1 d . . .
H35A H 0.9161 0.4240 0.3644 0.038 Uiso 1 1 calc R . .
C36 C 0.8439(2) 0.4321(5) 0.35721(14) 0.0317(14) Uani 1 1 d . . .
H36A H 0.8461 0.4549 0.3374 0.038 Uiso 1 1 calc R . .
C37 C 0.7985(2) 0.4168(4) 0.37046(13) 0.0270(13) Uani 1 1 d . . .
C38 C 0.7534(2) 0.4342(4) 0.35316(13) 0.0274(13) Uani 1 1 d . . .
N1 N 0.5582(2) -0.0018(4) 0.07618(12) 0.0351(13) Uani 1 1 d . . .
N2 N 0.5648(2) 0.5904(4) -0.03792(12) 0.0361(13) Uani 1 1 d . . .
N3 N 0.7068(2) 0.5764(4) 0.15430(13) 0.0406(14) Uani 1 1 d . . .
N4 N 0.5951(2) 0.3342(4) 0.03910(12) 0.0405(14) Uani 1 1 d . . .
N5 N 0.6288(2) 0.4774(4) 0.05943(13) 0.0415(14) Uani 1 1 d . . .
N6 N 0.6332(2) 0.3283(4) 0.08596(13) 0.0381(13) Uani 1 1 d . . .
N21 N 0.7330(2) 0.5763(4) 0.22326(12) 0.0346(13) Uani 1 1 d . . .
N22 N 0.5365(2) 0.3946(4) 0.39458(13) 0.0357(13) Uani 1 1 d . . .
N23 N 0.8837(2) 0.3805(4) 0.40132(11) 0.0317(12) Uani 1 1 d . . .
N24 N 0.6723(2) 0.4607(4) 0.32203(12) 0.0314(12) Uani 1 1 d . . .
N25 N 0.7113(2) 0.4227(4) 0.36738(12) 0.0303(12) Uani 1 1 d . . .
N26 N 0.7583(2) 0.4581(4) 0.32517(11) 0.0277(11) Uani 1 1 d . . .
C101 C 0.1947(5) 0.1841(5) 0.1443(3) 0.094(2) Uani 0.618(13) 1 d PDU A 1
C102 C 0.1527(5) 0.1721(6) 0.1278(3) 0.095(3) Uani 0.618(13) 1 d PDU A 1
H10B H 0.1218 0.1800 0.1369 0.114 Uiso 0.618(13) 1 calc PR A 1
C103 C 0.1552(6) 0.1489(7) 0.0980(3) 0.092(3) Uani 0.618(13) 1 d PDU A 1
C104 C 0.2005(7) 0.1381(8) 0.0845(3) 0.096(3) Uani 0.618(13) 1 d PDU A 1
H10C H 0.2024 0.1230 0.0640 0.115 Uiso 0.618(13) 1 calc PR A 1
C105 C 0.2430(6) 0.1493(8) 0.1009(3) 0.094(3) Uani 0.618(13) 1 d PDU A 1
H10D H 0.2740 0.1416 0.0918 0.113 Uiso 0.618(13) 1 calc PR A 1
C106 C 0.2400(5) 0.1721(7) 0.1311(3) 0.091(2) Uani 0.618(13) 1 d PDU A 1
C107 C 0.2822(5) 0.1845(7) 0.1481(3) 0.092(2) Uani 0.618(13) 1 d PDU A 1
C108 C 0.3280(6) 0.1731(9) 0.1353(3) 0.094(3) Uani 0.618(13) 1 d PDU A 1
H10E H 0.3308 0.1565 0.1150 0.113 Uiso 0.618(13) 1 calc PR A 1
C109 C 0.3698(5) 0.1862(11) 0.1524(4) 0.100(3) Uani 0.618(13) 1 d PDU A 1
H10F H 0.4010 0.1790 0.1437 0.120 Uiso 0.618(13) 1 calc PR A 1
C110 C 0.3658(6) 0.2098(10) 0.1822(4) 0.103(3) Uani 0.618(13) 1 d PDU A 1
H11A H 0.3943 0.2177 0.1939 0.124 Uiso 0.618(13) 1 calc PR A 1
C111 C 0.3198(6) 0.2217(8) 0.1949(3) 0.101(3) Uani 0.618(13) 1 d PDU A 1
H11B H 0.3169 0.2383 0.2152 0.121 Uiso 0.618(13) 1 calc PR A 1
C112 C 0.2783(5) 0.2092(7) 0.1778(3) 0.094(2) Uani 0.618(13) 1 d PDU A 1
C113 C 0.2324(6) 0.2206(8) 0.1912(3) 0.094(2) Uani 0.618(13) 1 d PDU A 1
C114 C 0.2285(7) 0.2444(10) 0.2212(3) 0.095(3) Uani 0.618(13) 1 d PDU A 1
H11C H 0.2572 0.2536 0.2326 0.115 Uiso 0.618(13) 1 calc PR A 1
C115 C 0.1830(7) 0.2546(12) 0.2345(3) 0.099(3) Uani 0.618(13) 1 d PDU A 1
H11D H 0.1806 0.2703 0.2549 0.119 Uiso 0.618(13) 1 calc PR A 1
C116 C 0.1411(7) 0.2417(12) 0.2176(3) 0.105(3) Uani 0.618(13) 1 d PDU A 1
H11E H 0.1099 0.2491 0.2265 0.126 Uiso 0.618(13) 1 calc PR A 1
C117 C 0.1448(6) 0.2181(10) 0.1879(3) 0.104(3) Uani 0.618(13) 1 d PDU A 1
H11F H 0.1161 0.2092 0.1765 0.124 Uiso 0.618(13) 1 calc PR A 1
C118 C 0.1906(6) 0.2073(7) 0.1745(3) 0.095(2) Uani 0.618(13) 1 d PDU A 1
O101 O 0.1115(6) 0.1410(8) 0.0864(3) 0.125(4) Uani 0.618(13) 1 d PDU A 1
H10G H 0.1139 0.1284 0.0683 0.188 Uiso 0.618(13) 1 calc PR A 1
O102 O 0.0588(7) 0.1655(13) 0.1356(6) 0.41(3) Uani 0.618(13) 1 d PDU A 1
O103 O 0.5501(15) 0.454(5) 0.2678(11) 0.35(3) Uani 0.50 1 d PU B 1
C121 C 0.2774(10) 0.2126(9) 0.1772(6) 0.094(2) Uani 0.382(13) 1 d PDU A 2
C122 C 0.3225(10) 0.2272(11) 0.1898(6) 0.098(3) Uani 0.382(13) 1 d PDU A 2
H12A H 0.3237 0.2468 0.2099 0.117 Uiso 0.382(13) 1 calc PR A 2
C123 C 0.3666(11) 0.2153(12) 0.1749(6) 0.103(3) Uani 0.382(13) 1 d PDU A 2
C124 C 0.3646(12) 0.1863(15) 0.1453(6) 0.101(3) Uani 0.382(13) 1 d PDU A 2
H12B H 0.3939 0.1775 0.1344 0.121 Uiso 0.382(13) 1 calc PR A 2
C125 C 0.3197(11) 0.1703(14) 0.1319(6) 0.096(3) Uani 0.382(13) 1 d PDU A 2
H12C H 0.3186 0.1502 0.1118 0.115 Uiso 0.382(13) 1 calc PR A 2
C126 C 0.2761(10) 0.1834(11) 0.1476(6) 0.093(2) Uani 0.382(13) 1 d PDU A 2
C127 C 0.2316(10) 0.1665(11) 0.1327(5) 0.092(2) Uani 0.382(13) 1 d PDU A 2
C128 C 0.2329(12) 0.1381(15) 0.1029(6) 0.095(3) Uani 0.382(13) 1 d PDU A 2
H12D H 0.2624 0.1295 0.0923 0.114 Uiso 0.382(13) 1 calc PR A 2
C129 C 0.1866(12) 0.1235(17) 0.0900(6) 0.099(3) Uani 0.382(13) 1 d PDU A 2
H12E H 0.1844 0.1040 0.0699 0.119 Uiso 0.382(13) 1 calc PR A 2
C130 C 0.1442(12) 0.1372(15) 0.1064(6) 0.097(3) Uani 0.382(13) 1 d PDU A 2
H13B H 0.1138 0.1268 0.0969 0.117 Uiso 0.382(13) 1 calc PR A 2
C131 C 0.1439(11) 0.1657(13) 0.1363(6) 0.096(3) Uani 0.382(13) 1 d PDU A 2
H13C H 0.1143 0.1742 0.1469 0.115 Uiso 0.382(13) 1 calc PR A 2
C132 C 0.1887(10) 0.1805(11) 0.1495(5) 0.093(2) Uani 0.382(13) 1 d PDU A 2
C133 C 0.1891(11) 0.2100(12) 0.1798(5) 0.095(2) Uani 0.382(13) 1 d PDU A 2
C134 C 0.1465(11) 0.2245(16) 0.1978(6) 0.099(3) Uani 0.382(13) 1 d PDU A 2
H13D H 0.1156 0.2135 0.1889 0.119 Uiso 0.382(13) 1 calc PR A 2
C135 C 0.1470(13) 0.254(2) 0.2279(6) 0.101(3) Uani 0.382(13) 1 d PDU A 2
H13E H 0.1176 0.2629 0.2387 0.121 Uiso 0.382(13) 1 calc PR A 2
C136 C 0.1924(13) 0.270(2) 0.2409(6) 0.097(3) Uani 0.382(13) 1 d PDU A 2
H13F H 0.1952 0.2891 0.2610 0.116 Uiso 0.382(13) 1 calc PR A 2
C137 C 0.2337(12) 0.2555(15) 0.2234(6) 0.094(3) Uani 0.382(13) 1 d PDU A 2
H13G H 0.2645 0.2665 0.2324 0.113 Uiso 0.382(13) 1 calc PR A 2
C138 C 0.2336(10) 0.2266(12) 0.1937(5) 0.093(2) Uani 0.382(13) 1 d PDU A 2
O121 O 0.4055(9) 0.2330(14) 0.1912(5) 0.114(6) Uani 0.382(13) 1 d PDU A 2
H12F H 0.4307 0.2193 0.1815 0.171 Uiso 0.382(13) 1 calc PR A 2
C201 C 0.8181(6) 0.4464(15) 0.0544(4) 0.152(6) Uani 1 1 d DU C 3
H20A H 0.8493 0.4458 0.0654 0.182 Uiso 1 1 calc R C 3
H20B H 0.8158 0.5097 0.0440 0.182 Uiso 1 1 calc R C 3
C202 C 0.8192(8) 0.3614(15) 0.0305(4) 0.171(8) Uani 1 1 d DU C 3
H20C H 0.7928 0.3711 0.0159 0.205 Uiso 1 1 calc R C 3
H20D H 0.8507 0.3620 0.0199 0.205 Uiso 1 1 calc R C 3
C203 C 0.8126(8) 0.2662(15) 0.0460(4) 0.179(8) Uani 1 1 d DU C 3
H20E H 0.8411 0.2544 0.0589 0.215 Uiso 1 1 calc R C 3
H20F H 0.8116 0.2133 0.0311 0.215 Uiso 1 1 calc R C 3
C204 C 0.7668(9) 0.2614(17) 0.0646(5) 0.214(10) Uani 1 1 d DU C 3
H20G H 0.7378 0.2769 0.0524 0.257 Uiso 1 1 calc R C 3
H20H H 0.7627 0.1954 0.0731 0.257 Uiso 1 1 calc R C 3
C205 C 0.7734(8) 0.3395(15) 0.0899(5) 0.182(8) Uani 1 1 d DU C 3
H20I H 0.7449 0.3381 0.1033 0.218 Uiso 1 1 calc R C 3
H20J H 0.8029 0.3246 0.1016 0.218 Uiso 1 1 calc R C 3
C206 C 0.7781(7) 0.4401(13) 0.0757(4) 0.163(7) Uani 1 1 d DU C 3
H20K H 0.7472 0.4561 0.0655 0.195 Uiso 1 1 calc R C 3
H20L H 0.7832 0.4893 0.0914 0.195 Uiso 1 1 calc R C 3
C211 C 0.7497(6) 0.4233(15) 0.4781(4) 0.151(7) Uani 1 1 d DU D 3
H21B H 0.7799 0.4456 0.4683 0.181 Uiso 1 1 calc R D 3
H21C H 0.7517 0.4422 0.4992 0.181 Uiso 1 1 calc R D 3
C212 C 0.7461(6) 0.3086(15) 0.4758(4) 0.149(7) Uani 1 1 d DU D 3
H21D H 0.7745 0.2788 0.4858 0.179 Uiso 1 1 calc R D 3
H21E H 0.7470 0.2891 0.4547 0.179 Uiso 1 1 calc R D 3
C213 C 0.6995(5) 0.2712(15) 0.4899(4) 0.155(7) Uani 1 1 d DU D 3
H21F H 0.6978 0.1994 0.4878 0.186 Uiso 1 1 calc R D 3
H21G H 0.6994 0.2872 0.5112 0.186 Uiso 1 1 calc R D 3
C214 C 0.6557(5) 0.3170(13) 0.4751(3) 0.122(5) Uani 1 1 d DU D 3
H21H H 0.6256 0.2939 0.4849 0.146 Uiso 1 1 calc R D 3
H21I H 0.6544 0.2967 0.4542 0.146 Uiso 1 1 calc R D 3
C215 C 0.6583(6) 0.4322(14) 0.4770(3) 0.137(6) Uani 1 1 d DU D 3
H21J H 0.6306 0.4605 0.4659 0.164 Uiso 1 1 calc R D 3
H21K H 0.6551 0.4526 0.4979 0.164 Uiso 1 1 calc R D 3
C216 C 0.7068(5) 0.4731(14) 0.4643(3) 0.137(6) Uani 1 1 d DU D 3
H21L H 0.7087 0.5441 0.4681 0.164 Uiso 1 1 calc R D 3
H21M H 0.7076 0.4630 0.4426 0.164 Uiso 1 1 calc R D 3
C301 C 0.5151(10) 0.170(2) 0.1881(6) 0.49(3) Uani 1 1 d DU E 4
H30H H 0.5473 0.1394 0.1835 0.592 Uiso 1 1 calc R E 4
C302 C 0.5200(18) 0.221(3) 0.2173(7) 0.48(3) Uani 1 1 d DU E 4
H30B H 0.5209 0.1726 0.2332 0.722 Uiso 1 1 calc R E 4
H30C H 0.4922 0.2648 0.2202 0.722 Uiso 1 1 calc R E 4
H30D H 0.5503 0.2590 0.2175 0.722 Uiso 1 1 calc R E 4
C303 C 0.5030(18) 0.238(3) 0.1634(8) 0.46(3) Uani 1 1 d DU E 4
H30E H 0.4988 0.2008 0.1451 0.690 Uiso 1 1 calc R E 4
H30F H 0.5296 0.2851 0.1608 0.690 Uiso 1 1 calc R E 4
H30G H 0.4729 0.2731 0.1680 0.690 Uiso 1 1 calc R E 4
O301 O 0.4802(16) 0.094(2) 0.1899(8) 0.56(3) Uani 1 1 d DU E 4
H30I H 0.4815 0.0599 0.1745 0.835 Uiso 1 1 calc R E 4
C311 C 0.5593(8) 0.5994(19) 0.1946(5) 0.374(19) Uani 1 1 d DU F 4
H31G H 0.5796 0.6501 0.1846 0.448 Uiso 1 1 calc R F 4
C312 C 0.5064(10) 0.619(3) 0.1880(7) 0.42(2) Uani 1 1 d DU F 4
H31A H 0.4965 0.6800 0.1977 0.632 Uiso 1 1 calc R F 4
H31B H 0.4865 0.5652 0.1955 0.632 Uiso 1 1 calc R F 4
H31C H 0.5019 0.6252 0.1666 0.632 Uiso 1 1 calc R F 4
C313 C 0.5757(8) 0.500(2) 0.1845(6) 0.33(2) Uani 1 1 d DU F 4
H31D H 0.6107 0.4927 0.1883 0.496 Uiso 1 1 calc R F 4
H31E H 0.5696 0.4933 0.1632 0.496 Uiso 1 1 calc R F 4
H31F H 0.5577 0.4498 0.1953 0.496 Uiso 1 1 calc R F 4
O311 O 0.5671(10) 0.606(3) 0.2260(6) 0.48(2) Uani 1 1 d DU F 4
H31H H 0.5701 0.6649 0.2309 0.724 Uiso 1 1 calc R F 4
C321 C 0.9116(10) 0.399(3) 0.2414(7) 0.54(3) Uani 1 1 d DU G 4
H32G H 0.8789 0.3987 0.2317 0.642 Uiso 1 1 calc R G 4
C322 C 0.9491(19) 0.419(4) 0.2180(8) 0.50(3) Uani 1 1 d DU G 4
H32A H 0.9445 0.3733 0.2015 0.743 Uiso 1 1 calc R G 4
H32B H 0.9818 0.4107 0.2263 0.743 Uiso 1 1 calc R G 4
H32C H 0.9454 0.4861 0.2107 0.743 Uiso 1 1 calc R G 4
C323 C 0.9106(15) 0.476(3) 0.2651(10) 0.44(3) Uani 1 1 d DU G 4
H32D H 0.8899 0.4534 0.2814 0.664 Uiso 1 1 calc R G 4
H32E H 0.8973 0.5365 0.2570 0.664 Uiso 1 1 calc R G 4
H32F H 0.9437 0.4872 0.2723 0.664 Uiso 1 1 calc R G 4
O321 O 0.919(2) 0.306(2) 0.2542(11) 0.70(3) Uani 1 1 d DU G 4
H32H H 0.9220 0.2639 0.2407 1.047 Uiso 1 1 calc R G 4
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 103.3(2) . .
N3 Zn1 I1 109.11(19) . .
N21 Zn1 I1 110.10(17) . .
N3 Zn1 I2 108.00(18) . .
N21 Zn1 I2 105.88(16) . .
I1 Zn1 I2 119.30(4) . .
N1 Zn2 N22 104.3(2) 3_655 .
N1 Zn2 I3 107.79(16) 3_655 .
N22 Zn2 I3 104.80(17) . .
N1 Zn2 I4 107.22(16) 3_655 .
N22 Zn2 I4 108.12(16) . .
I3 Zn2 I4 123.11(4) . .
N2 Zn3 N23 98.5(2) 2_665 .
N2 Zn3 I6 108.59(17) 2_665 .
N23 Zn3 I6 105.50(16) . .
N2 Zn3 I5 109.04(17) 2_665 .
N23 Zn3 I5 103.68(16) . .
I6 Zn3 I5 127.46(4) . .
N1 C1 C2 122.9(7) . .
C1 C2 C5 119.3(7) . .
N1 C3 C4 122.6(6) . .
C5 C4 C3 119.6(6) . .
C4 C5 C2 118.1(6) . .
C4 C5 C6 122.5(6) . .
C2 C5 C6 119.2(6) . .
N6 C6 N4 124.8(6) . .
N6 C6 C5 118.3(6) . .
N4 C6 C5 116.7(6) . .
N2 C7 C8 122.2(7) . .
C11 C8 C7 119.3(7) . .
N2 C9 C10 123.6(7) . .
C11 C10 C9 118.2(7) . .
C10 C11 C8 118.8(7) . .
C10 C11 C12 119.8(6) . .
C8 C11 C12 121.4(6) . .
N4 C12 N5 125.5(6) . .
N4 C12 C11 117.6(6) . .
N5 C12 C11 116.9(6) . .
N3 C13 C14 123.5(7) . .
C17 C14 C13 119.6(7) . .
N3 C15 C16 123.0(7) . .
C15 C16 C17 119.0(7) . .
C14 C17 C16 118.1(7) . .
C14 C17 C18 120.4(7) . .
C16 C17 C18 121.5(7) . .
N5 C18 N6 124.7(6) . .
N5 C18 C17 117.5(6) . .
N6 C18 C17 117.7(6) . .
N21 C21 C22 122.6(7) . .
C25 C22 C21 119.0(7) . .
N21 C23 C24 123.1(7) . .
C23 C24 C25 119.0(7) . .
C22 C25 C24 118.2(6) . .
C22 C25 C26 119.3(6) . .
C24 C25 C26 122.4(6) . .
N26 C26 N24 126.2(6) . .
N26 C26 C25 115.9(6) . .
N24 C26 C25 117.9(6) . .
N22 C27 C28 123.8(7) . .
C27 C28 C31 119.0(7) . .
N22 C29 C30 122.6(7) . .
C29 C30 C31 119.8(7) . .
C28 C31 C30 117.1(7) . .
C28 C31 C32 122.8(6) . .
C30 C31 C32 120.1(6) . .
N24 C32 N25 124.9(6) . .
N24 C32 C31 118.3(6) . .
N25 C32 C31 116.8(6) . .
N23 C33 C34 123.2(6) . .
C33 C34 C37 119.3(6) . .
N23 C35 C36 122.4(6) . .
C35 C36 C37 118.7(6) . .
C36 C37 C34 118.1(6) . .
C36 C37 C38 119.6(6) . .
C34 C37 C38 122.3(6) . .
N25 C38 N26 125.7(6) . .
N25 C38 C37 116.7(5) . .
N26 C38 C37 117.6(6) . .
C3 N1 C1 117.5(6) . .
C3 N1 Zn2 121.6(5) . 3_645
C1 N1 Zn2 120.8(5) . 3_645
C9 N2 C7 117.7(6) . .
C9 N2 Zn3 121.9(5) . 2_664
C7 N2 Zn3 119.9(5) . 2_664
C15 N3 C13 116.6(6) . .
C15 N3 Zn1 124.2(5) . .
C13 N3 Zn1 119.1(5) . .
C12 N4 C6 114.9(6) . .
C18 N5 C12 115.1(6) . .
C6 N6 C18 114.9(6) . .
C21 N21 C23 118.1(6) . .
C21 N21 Zn1 120.8(5) . .
C23 N21 Zn1 120.5(5) . .
C29 N22 C27 117.7(6) . .
C29 N22 Zn2 120.3(5) . .
C27 N22 Zn2 122.0(5) . .
C33 N23 C35 118.3(6) . .
C33 N23 Zn3 120.3(4) . .
C35 N23 Zn3 121.2(5) . .
C32 N24 C26 113.8(6) . .
C38 N25 C32 114.8(6) . .
C26 N26 C38 114.6(6) . .
C106 C101 C102 120.0(6) . .
C106 C101 C118 121.0(6) . .
C102 C101 C118 119.1(8) . .
C101 C102 C103 120.8(7) . .
O101 C103 C104 129.0(13) . .
O101 C103 C102 111.2(13) . .
C104 C103 C102 119.7(7) . .
C103 C104 C105 120.0(7) . .
C104 C105 C106 119.7(7) . .
C101 C106 C107 119.2(6) . .
C101 C106 C105 119.8(6) . .
C107 C106 C105 120.9(8) . .
C112 C107 C108 120.0(6) . .
C112 C107 C106 119.9(6) . .
C108 C107 C106 120.2(9) . .
C109 C108 C107 119.8(7) . .
C108 C109 C110 120.2(7) . .
C109 C110 C111 119.7(7) . .
C112 C111 C110 120.0(7) . .
C111 C112 C107 120.3(6) . .
C111 C112 C113 118.9(8) . .
C107 C112 C113 120.8(6) . .
C118 C113 C112 119.6(6) . .
C118 C113 C114 119.7(6) . .
C112 C113 C114 120.7(8) . .
C115 C114 C113 120.7(7) . .
C114 C115 C116 119.4(7) . .
C115 C116 C117 120.0(7) . .
C118 C117 C116 120.6(7) . .
C113 C118 C117 119.5(6) . .
C113 C118 C101 119.6(6) . .
C117 C118 C101 120.9(8) . .
C122 C121 C126 117.4(17) . .
C122 C121 C138 121.5(18) . .
C126 C121 C138 121.1(17) . .
C123 C122 C121 124(2) . .
O121 C123 C122 114(2) . .
O121 C123 C124 128(2) . .
C122 C123 C124 117.4(19) . .
C125 C124 C123 120(2) . .
C124 C125 C126 121(2) . .
C125 C126 C121 120.0(17) . .
C125 C126 C127 118.3(18) . .
C121 C126 C127 121.8(17) . .
C132 C127 C128 125.1(18) . .
C132 C127 C126 116.1(17) . .
C128 C127 C126 118.8(19) . .
C129 C128 C127 114(2) . .
C130 C129 C128 121(2) . .
C129 C130 C131 124(2) . .
C132 C131 C130 117(2) . .
C131 C132 C127 119.2(17) . .
C131 C132 C133 117.6(18) . .
C127 C132 C133 123.2(17) . .
C138 C133 C134 115.9(17) . .
C138 C133 C132 119.0(17) . .
C134 C133 C132 125.1(19) . .
C135 C134 C133 125(2) . .
C136 C135 C134 117(2) . .
C135 C136 C137 118(2) . .
C138 C137 C136 126(2) . .
C137 C138 C133 118.7(18) . .
C137 C138 C121 122.5(19) . .
C133 C138 C121 118.8(17) . .
C206 C201 C202 114.7(15) . .
C203 C202 C201 108.6(14) . .
C202 C203 C204 113.5(17) . .
C205 C204 C203 106.2(18) . .
C206 C205 C204 108.4(17) . .
C201 C206 C205 113.2(15) . .
C212 C211 C216 112.2(15) . .
C211 C212 C213 111.1(15) . .
C214 C213 C212 110.2(13) . .
C213 C214 C215 110.8(15) . .
C216 C215 C214 112.3(13) . .
C215 C216 C211 110.7(14) . .
O301 C301 C303 110.7(11) . .
O301 C301 C302 110.6(11) . .
C303 C301 C302 112.9(11) . .
O311 C311 C312 109.1(10) . .
O311 C311 C313 108.3(10) . .
C312 C311 C313 113.0(11) . .
O321 C321 C322 110.3(11) . .
O321 C321 C323 110.0(11) . .
C322 C321 C323 113.2(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 2.036(6) .
Zn1 N21 2.048(6) .
Zn1 I1 2.5331(12) .
Zn1 I2 2.5410(11) .
Zn2 N1 2.044(6) 3_655
Zn2 N22 2.063(6) .
Zn2 I3 2.5224(11) .
Zn2 I4 2.5485(10) .
Zn3 N2 2.051(6) 2_665
Zn3 N23 2.061(6) .
Zn3 I6 2.5330(12) .
Zn3 I5 2.5421(12) .
C1 N1 1.345(9) .
C1 C2 1.362(10) .
C2 C5 1.393(10) .
C3 N1 1.346(9) .
C3 C4 1.372(10) .
C4 C5 1.376(9) .
C5 C6 1.469(9) .
C6 N6 1.325(9) .
C6 N4 1.344(9) .
C7 N2 1.328(10) .
C7 C8 1.390(11) .
C8 C11 1.369(10) .
C9 N2 1.336(9) .
C9 C10 1.374(10) .
C10 C11 1.380(10) .
C11 C12 1.486(9) .
C12 N4 1.328(9) .
C12 N5 1.324(9) .
C13 N3 1.322(9) .
C13 C14 1.355(11) .
C14 C17 1.358(10) .
C15 N3 1.334(10) .
C15 C16 1.370(11) .
C16 C17 1.363(10) .
C17 C18 1.482(9) .
C18 N5 1.332(9) .
C18 N6 1.347(9) .
C21 N21 1.330(9) .
C21 C22 1.374(9) .
C22 C25 1.376(10) .
C23 N21 1.326(10) .
C23 C24 1.362(10) .
C24 C25 1.383(10) .
C25 C26 1.487(9) .
C26 N26 1.325(8) .
C26 N24 1.328(9) .
C27 N22 1.324(10) .
C27 C28 1.370(11) .
C28 C31 1.383(10) .
C29 N22 1.323(9) .
C29 C30 1.373(10) .
C30 C31 1.389(10) .
C31 C32 1.470(9) .
C32 N24 1.349(8) .
C32 N25 1.327(8) .
C33 N23 1.333(9) .
C33 C34 1.360(9) .
C34 C37 1.388(9) .
C35 N23 1.344(8) .
C35 C36 1.374(9) .
C36 C37 1.400(9) .
C37 C38 1.483(9) .
C38 N25 1.331(8) .
C38 N26 1.315(8) .
N1 Zn2 2.044(6) 3_645
N2 Zn3 2.051(6) 2_664
C101 C106 1.391(7) .
C101 C102 1.382(8) .
C101 C118 1.407(7) .
C102 C103 1.385(8) .
C103 O101 1.31(2) .
C103 C104 1.396(8) .
C104 C105 1.393(8) .
C105 C106 1.401(8) .
C106 C107 1.402(7) .
C107 C112 1.389(7) .
C107 C108 1.393(8) .
C108 C109 1.394(8) .
C109 C110 1.390(8) .
C110 C111 1.397(8) .
C111 C112 1.387(8) .
C112 C113 1.405(7) .
C113 C118 1.385(7) .
C113 C114 1.402(8) .
C114 C115 1.393(8) .
C115 C116 1.393(8) .
C116 C117 1.388(8) .
C117 C118 1.403(8) .
C121 C122 1.376(18) .
C121 C126 1.400(17) .
C121 C138 1.428(17) .
C122 C123 1.393(18) .
C123 O121 1.32(2) .
C123 C124 1.398(18) .
C124 C125 1.392(19) .
C125 C126 1.403(18) .
C126 C127 1.416(16) .
C127 C132 1.416(17) .
C127 C128 1.403(18) .
C128 C129 1.412(19) .
C129 C130 1.393(19) .
C130 C131 1.409(19) .
C131 C132 1.380(18) .
C132 C133 1.432(17) .
C133 C138 1.392(17) .
C133 C134 1.438(18) .
C134 C135 1.419(19) .
C135 C136 1.396(19) .
C136 C137 1.396(19) .
C137 C138 1.400(18) .
C201 C206 1.462(17) .
C201 C202 1.59(2) .
C202 C203 1.49(2) .
C203 C204 1.51(2) .
C204 C205 1.58(2) .
C205 C206 1.527(18) .
C211 C212 1.58(2) .
C211 C216 1.497(17) .
C212 C213 1.519(18) .
C213 C214 1.511(17) .
C214 C215 1.58(2) .
C215 C216 1.555(18) .
C301 O301 1.416(10) .
C301 C303 1.495(10) .
C301 C302 1.501(10) .
C311 O311 1.440(10) .
C311 C312 1.505(10) .
C311 C313 1.505(10) .
C321 O321 1.424(10) .
C321 C322 1.502(10) .
C321 C323 1.498(10) .
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(13) . .
N1 C3 C4 C5 0.7(12) . .
C3 C4 C5 C2 0.1(12) . .
C3 C4 C5 C6 -174.4(7) . .
C1 C2 C5 C4 -0.6(12) . .
C1 C2 C5 C6 174.0(8) . .
C4 C5 C6 N6 -179.5(7) . .
C2 C5 C6 N6 6.1(11) . .
C4 C5 C6 N4 4.3(11) . .
C2 C5 C6 N4 -170.1(7) . .
N2 C7 C8 C11 -1.5(14) . .
N2 C9 C10 C11 0.8(13) . .
C9 C10 C11 C8 -2.6(12) . .
C9 C10 C11 C12 179.4(7) . .
C7 C8 C11 C10 3.0(13) . .
C7 C8 C11 C12 -179.1(8) . .
C10 C11 C12 N4 177.6(7) . .
C8 C11 C12 N4 -0.3(11) . .
C10 C11 C12 N5 -1.6(11) . .
C8 C11 C12 N5 -179.4(8) . .
N3 C13 C14 C17 2.2(17) . .
N3 C15 C16 C17 3.6(16) . .
C13 C14 C17 C16 1.9(15) . .
C13 C14 C17 C18 180.0(9) . .
C15 C16 C17 C14 -4.6(14) . .
C15 C16 C17 C18 177.4(9) . .
C14 C17 C18 N5 5.0(12) . .
C16 C17 C18 N5 -177.0(8) . .
C14 C17 C18 N6 -171.9(8) . .
C16 C17 C18 N6 6.1(12) . .
N21 C21 C22 C25 1.5(10) . .
N21 C23 C24 C25 1.1(11) . .
C21 C22 C25 C24 1.6(9) . .
C21 C22 C25 C26 -174.3(6) . .
C23 C24 C25 C22 -2.8(10) . .
C23 C24 C25 C26 173.0(6) . .
C22 C25 C26 N26 8.3(8) . .
C24 C25 C26 N26 -167.4(6) . .
C22 C25 C26 N24 -172.6(6) . .
C24 C25 C26 N24 11.6(9) . .
N22 C27 C28 C31 -0.3(14) . .
N22 C29 C30 C31 0.5(11) . .
C27 C28 C31 C30 -1.0(12) . .
C27 C28 C31 C32 177.9(7) . .
C29 C30 C31 C28 0.9(10) . .
C29 C30 C31 C32 -178.0(6) . .
C28 C31 C32 N24 4.1(9) . .
C30 C31 C32 N24 -177.0(6) . .
C28 C31 C32 N25 -176.4(7) . .
C30 C31 C32 N25 2.4(9) . .
N23 C33 C34 C37 -0.4(10) . .
N23 C35 C36 C37 0.3(10) . .
C35 C36 C37 C34 0.6(9) . .
C35 C36 C37 C38 -178.4(6) . .
C33 C34 C37 C36 -0.5(9) . .
C33 C34 C37 C38 178.4(6) . .
C36 C37 C38 N25 -177.0(5) . .
C34 C37 C38 N25 4.0(8) . .
C36 C37 C38 N26 3.9(8) . .
C34 C37 C38 N26 -175.1(6) . .
C4 C3 N1 C1 -1.0(11) . .
C4 C3 N1 Zn2 175.6(6) . 3_645
C2 C1 N1 C3 0.4(12) . .
C2 C1 N1 Zn2 -176.1(6) . 3_645
C10 C9 N2 C7 0.8(12) . .
C10 C9 N2 Zn3 -171.2(6) . 2_664
C8 C7 N2 C9 -0.4(12) . .
C8 C7 N2 Zn3 171.8(7) . 2_664
C16 C15 N3 C13 0.3(15) . .
C16 C15 N3 Zn1 -175.6(8) . .
C14 C13 N3 C15 -3.3(15) . .
C14 C13 N3 Zn1 172.9(8) . .
N21 Zn1 N3 C15 -32.8(8) . .
I1 Zn1 N3 C15 84.3(8) . .
I2 Zn1 N3 C15 -144.6(7) . .
N21 Zn1 N3 C13 151.4(7) . .
I1 Zn1 N3 C13 -91.5(7) . .
I2 Zn1 N3 C13 39.6(7) . .
N5 C12 N4 C6 -0.9(11) . .
C11 C12 N4 C6 -179.9(6) . .
N6 C6 N4 C12 -1.2(11) . .
C5 C6 N4 C12 174.7(7) . .
N6 C18 N5 C12 0.6(11) . .
C17 C18 N5 C12 -176.0(7) . .
N4 C12 N5 C18 1.1(11) . .
C11 C12 N5 C18 -179.8(7) . .
N4 C6 N6 C18 2.7(11) . .
C5 C6 N6 C18 -173.2(7) . .
N5 C18 N6 C6 -2.4(11) . .
C17 C18 N6 C6 174.3(7) . .
C22 C21 N21 C23 -3.3(10) . .
C22 C21 N21 Zn1 167.3(5) . .
C24 C23 N21 C21 2.0(10) . .
C24 C23 N21 Zn1 -168.6(6) . .
N3 Zn1 N21 C21 119.7(5) . .
I1 Zn1 N21 C21 3.3(5) . .
I2 Zn1 N21 C21 -126.9(5) . .
N3 Zn1 N21 C23 -70.0(6) . .
I1 Zn1 N21 C23 173.6(5) . .
I2 Zn1 N21 C23 43.4(5) . .
C30 C29 N22 C27 -1.9(11) . .
C30 C29 N22 Zn2 176.1(5) . .
C28 C27 N22 C29 1.8(13) . .
C28 C27 N22 Zn2 -176.2(7) . .
N1 Zn2 N22 C29 102.3(5) 3_655 .
I3 Zn2 N22 C29 -144.5(5) . .
I4 Zn2 N22 C29 -11.6(6) . .
N1 Zn2 N22 C27 -79.8(7) 3_655 .
I3 Zn2 N22 C27 33.4(7) . .
I4 Zn2 N22 C27 166.3(6) . .
C34 C33 N23 C35 1.3(10) . .
C34 C33 N23 Zn3 -172.3(5) . .
C36 C35 N23 C33 -1.3(9) . .
C36 C35 N23 Zn3 172.3(5) . .
N2 Zn3 N23 C33 -53.5(5) 2_665 .
I6 Zn3 N23 C33 -165.6(5) . .
I5 Zn3 N23 C33 58.6(5) . .
N2 Zn3 N23 C35 133.1(5) 2_665 .
I6 Zn3 N23 C35 21.0(5) . .
I5 Zn3 N23 C35 -114.8(5) . .
N25 C32 N24 C26 -0.4(8) . .
C31 C32 N24 C26 179.0(5) . .
N26 C26 N24 C32 1.4(9) . .
C25 C26 N24 C32 -177.5(5) . .
N26 C38 N25 C32 0.7(9) . .
C37 C38 N25 C32 -178.2(5) . .
N24 C32 N25 C38 -0.5(8) . .
C31 C32 N25 C38 -179.9(5) . .
N24 C26 N26 C38 -1.2(9) . .
C25 C26 N26 C38 177.7(5) . .
N25 C38 N26 C26 0.1(9) . .
C37 C38 N26 C26 179.0(5) . .
C106 C101 C102 C103 -0.4(3) . .
C118 C101 C102 C103 -179.8(3) . .
C101 C102 C103 O101 -179.9(3) . .
C101 C102 C103 C104 -0.5(3) . .
O101 C103 C104 C105 -179.8(5) . .
C102 C103 C104 C105 0.9(6) . .
C103 C104 C105 C106 -0.4(8) . .
C102 C101 C106 C107 180.0(4) . .
C118 C101 C106 C107 -0.7(7) . .
C102 C101 C106 C105 0.9(6) . .
C118 C101 C106 C105 -179.8(5) . .
C104 C105 C106 C101 -0.5(8) . .
C104 C105 C106 C107 -179.5(5) . .
C101 C106 C107 C112 -0.4(8) . .
C105 C106 C107 C112 178.6(5) . .
C101 C106 C107 C108 -179.8(5) . .
C105 C106 C107 C108 -0.8(9) . .
C112 C107 C108 C109 0.2(9) . .
C106 C107 C108 C109 179.6(5) . .
C107 C108 C109 C110 0.5(9) . .
C108 C109 C110 C111 -0.9(9) . .
C109 C110 C111 C112 0.5(9) . .
C110 C111 C112 C107 0.2(9) . .
C110 C111 C112 C113 179.4(5) . .
C108 C107 C112 C111 -0.6(9) . .
C106 C107 C112 C111 180.0(5) . .
C108 C107 C112 C113 -179.7(5) . .
C106 C107 C112 C113 0.9(9) . .
C111 C112 C113 C118 -179.3(5) . .
C107 C112 C113 C118 -0.1(9) . .
C111 C112 C113 C114 0.1(9) . .
C107 C112 C113 C114 179.2(5) . .
C118 C113 C114 C115 0.1(9) . .
C112 C113 C114 C115 -179.3(5) . .
C113 C114 C115 C116 -0.4(9) . .
C114 C115 C116 C117 0.5(9) . .
C115 C116 C117 C118 -0.2(9) . .
C112 C113 C118 C117 179.6(5) . .
C114 C113 C118 C117 0.2(9) . .
C112 C113 C118 C101 -1.0(8) . .
C114 C113 C118 C101 179.6(5) . .
C116 C117 C118 C113 -0.2(9) . .
C116 C117 C118 C101 -179.5(5) . .
C106 C101 C118 C113 1.5(7) . .
C102 C101 C118 C113 -179.2(4) . .
C106 C101 C118 C117 -179.1(5) . .
C102 C101 C118 C117 0.2(6) . .
C126 C121 C122 C123 0.2(3) . .
C138 C121 C122 C123 -179.7(3) . .
C121 C122 C123 O121 -179.9(3) . .
C121 C122 C123 C124 -0.1(3) . .
O121 C123 C124 C125 179.5(5) . .
C122 C123 C124 C125 -0.2(7) . .
C123 C124 C125 C126 0.4(9) . .
C124 C125 C126 C121 -0.3(9) . .
C124 C125 C126 C127 179.7(6) . .
C122 C121 C126 C125 0.0(6) . .
C138 C121 C126 C125 179.9(5) . .
C122 C121 C126 C127 -180.0(4) . .
C138 C121 C126 C127 -0.1(7) . .
C125 C126 C127 C132 179.9(6) . .
C121 C126 C127 C132 -0.2(9) . .
C125 C126 C127 C128 -0.5(9) . .
C121 C126 C127 C128 179.5(5) . .
C132 C127 C128 C129 -0.2(9) . .
C126 C127 C128 C129 -179.8(6) . .
C127 C128 C129 C130 0.2(9) . .
C128 C129 C130 C131 -0.3(10) . .
C129 C130 C131 C132 0.2(9) . .
C130 C131 C132 C127 -0.2(9) . .
C130 C131 C132 C133 179.7(6) . .
C128 C127 C132 C131 0.1(10) . .
C126 C127 C132 C131 179.7(6) . .
C128 C127 C132 C133 -179.7(6) . .
C126 C127 C132 C133 -0.1(9) . .
C131 C132 C133 C138 -179.3(6) . .
C127 C132 C133 C138 0.5(9) . .
C131 C132 C133 C134 0.6(10) . .
C127 C132 C133 C134 -179.6(6) . .
C138 C133 C134 C135 0.1(9) . .
C132 C133 C134 C135 -179.8(6) . .
C133 C134 C135 C136 -0.3(10) . .
C134 C135 C136 C137 0.4(9) . .
C135 C136 C137 C138 -0.3(10) . .
C136 C137 C138 C133 0.0(10) . .
C136 C137 C138 C121 -179.3(5) . .
C134 C133 C138 C137 0.0(9) . .
C132 C133 C138 C137 179.9(6) . .
C134 C133 C138 C121 179.4(5) . .
C132 C133 C138 C121 -0.8(9) . .
C122 C121 C138 C137 -0.2(7) . .
C126 C121 C138 C137 179.8(5) . .
C122 C121 C138 C133 -179.5(4) . .
C126 C121 C138 C133 0.5(7) . .
C206 C201 C202 C203 -47(2) . .
C201 C202 C203 C204 56(2) . .
C202 C203 C204 C205 -65(2) . .
C203 C204 C205 C206 62(2) . .
C202 C201 C206 C205 50(3) . .
C204 C205 C206 C201 -57(2) . .
C216 C211 C212 C213 -57.2(19) . .
C211 C212 C213 C214 58(2) . .
C212 C213 C214 C215 -57(2) . .
C213 C214 C215 C216 54.5(16) . .
C214 C215 C216 C211 -52.2(17) . .
C212 C211 C216 C215 53.1(18) . .
