#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/02/4110293.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_4110293
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            'C79.2 H79.4 I6 N13 O2 Zn3'
_chemical_formula_weight         2202.87
_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                   27.881(6)
_cell_length_b                   13.675(3)
_cell_length_c                   45.714(9)
_cell_measurement_reflns_used    9569
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.707
_cell_measurement_theta_min      2.271
_cell_volume                     17429(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      90(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            197466
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.994
_exptl_absorpt_correction_T_max  0.8647
_exptl_absorpt_correction_T_min  0.7539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_description       needle
_exptl_crystal_F_000             8557
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.083
_refine_diff_density_min         -2.840
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         22108
_refine_ls_number_restraints     411
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0461P)²+85.4634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                17113
_reflns_number_total             22108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0752540-file002_6.cif
_cod_data_source_block           GE1_4a
_cod_original_cell_volume        17430(6)
_cod_original_formula_sum        'C79.20 H79.40 I6 N13 O2 Zn3'
_cod_database_code               4110293
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 0.25596(2) -0.14480(4) -0.188942(11) 0.02192(11) Uani 1 1 d . . .
Zn2 Zn 0.442746(19) -0.16089(4) 0.070465(11) 0.02326(11) Uani 1 1 d . . .
Zn3 Zn -0.027768(19) -0.14969(4) 0.087198(13) 0.02646(12) Uani 1 1 d . . .
I1 I 0.303478(13) -0.30308(2) -0.195436(8) 0.03380(8) Uani 1 1 d . . .
I2 I 0.166978(13) -0.15294(3) -0.176839(8) 0.03693(9) Uani 1 1 d . . .
I3 I 0.433470(14) -0.34189(3) 0.058602(9) 0.03957(9) Uani 1 1 d . . .
I4 I 0.510702(12) -0.07902(3) 0.097964(7) 0.03719(9) Uani 1 1 d . . .
I5 I -0.010722(14) -0.22598(3) 0.037477(9) 0.04419(11) Uani 1 1 d . . .
I6 I -0.076495(15) -0.23398(3) 0.126915(11) 0.05058(12) Uani 1 1 d . . .
C1 C 0.31170(19) -0.1130(3) -0.13570(10) 0.0283(10) Uani 1 1 d . . .
H1A H 0.3111 -0.1824 -0.1358 0.034 Uiso 1 1 calc R . .
C2 C 0.33323(19) -0.0648(3) -0.11229(10) 0.0267(10) Uani 1 1 d . . .
H2A H 0.3465 -0.1008 -0.0965 0.032 Uiso 1 1 calc R . .
C3 C 0.2946(2) 0.0326(4) -0.15830(11) 0.0312(11) Uani 1 1 d . . .
H3A H 0.2814 0.0669 -0.1745 0.037 Uiso 1 1 calc R . .
C4 C 0.31577(19) 0.0857(3) -0.13601(11) 0.0286(10) Uani 1 1 d . . .
H4A H 0.3171 0.1550 -0.1369 0.034 Uiso 1 1 calc R . .
C5 C 0.33499(16) 0.0357(3) -0.11243(9) 0.0200(8) Uani 1 1 d . . .
C6 C 0.35780(16) 0.0884(3) -0.08762(10) 0.0204(8) Uani 1 1 d . . .
C7 C 0.4178(2) 0.4679(4) -0.10130(11) 0.0313(11) Uani 1 1 d . . .
H7A H 0.4130 0.5008 -0.1194 0.038 Uiso 1 1 calc R . .
C8 C 0.3998(2) 0.3753(4) -0.09807(11) 0.0315(11) Uani 1 1 d . . .
H8A H 0.3829 0.3450 -0.1136 0.038 Uiso 1 1 calc R . .
C9 C 0.44775(17) 0.4674(4) -0.05421(11) 0.0269(10) Uani 1 1 d . . .
H9A H 0.4643 0.5000 -0.0389 0.032 Uiso 1 1 calc R . .
C10 C 0.43060(18) 0.3745(4) -0.04929(11) 0.0281(10) Uani 1 1 d . . .
H10A H 0.4351 0.3436 -0.0309 0.034 Uiso 1 1 calc R . .
C11 C 0.40654(16) 0.3264(3) -0.07176(10) 0.0212(9) Uani 1 1 d . . .
C12 C 0.39062(15) 0.2234(3) -0.06828(10) 0.0202(9) Uani 1 1 d . . .
C13 C 0.44375(19) 0.0100(4) 0.02951(11) 0.0304(11) Uani 1 1 d . . .
H13A H 0.4625 0.0384 0.0446 0.036 Uiso 1 1 calc R . .
C14 C 0.43173(19) 0.0668(4) 0.00581(11) 0.0299(11) Uani 1 1 d . . .
H14A H 0.4422 0.1328 0.0046 0.036 Uiso 1 1 calc R . .
C15 C 0.4049(2) -0.1237(4) 0.01048(10) 0.0299(11) Uani 1 1 d . . .
H15A H 0.3962 -0.1908 0.0118 0.036 Uiso 1 1 calc R . .
C16 C 0.3910(2) -0.0712(4) -0.01399(10) 0.0301(11) Uani 1 1 d . . .
H16A H 0.3728 -0.1018 -0.0290 0.036 Uiso 1 1 calc R . .
C17 C 0.40386(17) 0.0260(3) -0.01642(9) 0.0216(9) Uani 1 1 d . . .
C18 C 0.39019(16) 0.0838(3) -0.04268(9) 0.0220(9) Uani 1 1 d . . .
C21 C 0.33760(16) -0.1342(3) 0.08142(10) 0.0222(9) Uani 1 1 d . . .
H21A H 0.3357 -0.1542 0.0615 0.027 Uiso 1 1 calc R . .
C22 C 0.29561(16) -0.1172(3) 0.09643(9) 0.0201(8) Uani 1 1 d . . .
H22A H 0.2655 -0.1233 0.0869 0.024 Uiso 1 1 calc R . .
C23 C 0.38327(15) -0.0961(3) 0.12161(9) 0.0197(8) Uani 1 1 d . . .
H23A H 0.4139 -0.0876 0.1303 0.024 Uiso 1 1 calc R . .
C24 C 0.34312(16) -0.0795(3) 0.13843(9) 0.0198(8) Uani 1 1 d . . .
H24A H 0.3461 -0.0605 0.1583 0.024 Uiso 1 1 calc R . .
C25 C 0.29818(15) -0.0910(3) 0.12573(9) 0.0171(8) Uani 1 1 d . . .
C26 C 0.25396(15) -0.0761(3) 0.14322(9) 0.0170(8) Uani 1 1 d . . .
C27 C 0.27256(16) 0.0294(3) 0.25873(9) 0.0202(8) Uani 1 1 d . . .
H27A H 0.3032 0.0295 0.2679 0.024 Uiso 1 1 calc R . .
C28 C 0.26838(16) -0.0068(3) 0.23054(9) 0.0199(8) Uani 1 1 d . . .
H28A H 0.2958 -0.0303 0.2204 0.024 Uiso 1 1 calc R . .
C29 C 0.19128(17) 0.0605(4) 0.26096(10) 0.0252(10) Uani 1 1 d . . .
H29A H 0.1643 0.0835 0.2716 0.030 Uiso 1 1 calc R . .
C30 C 0.18453(17) 0.0240(3) 0.23299(10) 0.0237(9) Uani 1 1 d . . .
H30A H 0.1533 0.0213 0.2247 0.028 Uiso 1 1 calc R . .
C31 C 0.22379(16) -0.0082(3) 0.21732(9) 0.0182(8) Uani 1 1 d . . .
C32 C 0.21901(15) -0.0395(3) 0.18628(9) 0.0172(8) Uani 1 1 d . . .
C33 C 0.04095(19) -0.1040(5) 0.13554(12) 0.0398(13) Uani 1 1 d . . .
H33A H 0.0127 -0.1070 0.1471 0.048 Uiso 1 1 calc R . .
C34 C 0.08452(18) -0.0880(5) 0.14943(11) 0.0378(13) Uani 1 1 d . . .
H34A H 0.0858 -0.0788 0.1700 0.045 Uiso 1 1 calc R . .
C35 C 0.07737(17) -0.1107(4) 0.09060(10) 0.0250(9) Uani 1 1 d . . .
H35A H 0.0753 -0.1175 0.0700 0.030 Uiso 1 1 calc R . .
C36 C 0.12188(16) -0.0962(3) 0.10319(10) 0.0225(9) Uani 1 1 d . . .
H36A H 0.1497 -0.0935 0.0912 0.027 Uiso 1 1 calc R . .
C37 C 0.12594(16) -0.0858(3) 0.13285(9) 0.0191(8) Uani 1 1 d . . .
C38 C 0.17329(15) -0.0734(3) 0.14682(9) 0.0180(8) Uani 1 1 d . . .
N1 N 0.29199(14) -0.0649(3) -0.15794(8) 0.0239(8) Uani 1 1 d . . .
N2 N 0.44205(13) 0.5141(3) -0.07991(9) 0.0233(8) Uani 1 1 d . . .
N3 N 0.43015(14) -0.0837(3) 0.03227(8) 0.0233(8) Uani 1 1 d . . .
N4 N 0.36770(13) 0.1832(3) -0.09088(8) 0.0206(7) Uani 1 1 d . . .
N5 N 0.40209(14) 0.1781(3) -0.04341(8) 0.0225(8) Uani 1 1 d . . .
N6 N 0.36792(14) 0.0351(3) -0.06399(8) 0.0215(8) Uani 1 1 d . . .
N21 N 0.38099(13) -0.1239(3) 0.09350(8) 0.0195(7) Uani 1 1 d . . .
N22 N 0.23478(14) 0.0642(3) 0.27344(8) 0.0211(8) Uani 1 1 d . . .
N23 N 0.03702(14) -0.1155(3) 0.10654(9) 0.0232(8) Uani 1 1 d . . .
N24 N 0.25982(13) -0.0522(3) 0.17148(7) 0.0169(7) Uani 1 1 d . . .
N25 N 0.17472(13) -0.0488(3) 0.17517(8) 0.0187(7) Uani 1 1 d . . .
N26 N 0.21192(13) -0.0873(3) 0.12983(8) 0.0174(7) Uani 1 1 d . . .
C101 C 0.2658(2) 0.2019(3) 0.17454(13) 0.0401(13) Uani 1 1 d DU A 1
C102 C 0.2387(3) 0.2268(3) 0.19895(15) 0.058(2) Uani 1 1 d DU A 1
H10B H 0.2047 0.2285 0.1978 0.069 Uiso 1 1 calc R A 1
C103 C 0.2615(4) 0.2489(4) 0.22461(14) 0.066(2) Uani 1 1 d DU A 1
H10C H 0.2426 0.2687 0.2408 0.079 Uiso 1 1 calc R A 1
C104 C 0.3097(4) 0.2440(4) 0.22819(16) 0.066(2) Uani 1 1 d DU A 1
H10D H 0.3240 0.2586 0.2465 0.079 Uiso 1 1 calc R A 1
C105 C 0.3384(3) 0.2166(5) 0.20387(17) 0.066(2) Uani 1 1 d DU A 1
H10E H 0.3722 0.2124 0.2058 0.079 Uiso 1 1 calc R A 1
C106 C 0.3158(2) 0.1953(4) 0.17634(13) 0.0406(13) Uani 1 1 d DU A 1
C107 C 0.3449(2) 0.1732(4) 0.15058(15) 0.0439(14) Uani 1 1 d DU A 1
C108 C 0.3958(3) 0.1681(5) 0.1515(2) 0.066(2) Uani 1 1 d DU A 1
H10F H 0.4116 0.1775 0.1697 0.079 Uiso 1 1 calc R A 1
C109 C 0.4229(3) 0.1500(5) 0.1270(3) 0.078(3) Uani 1 1 d DU A 1
H10G H 0.4568 0.1460 0.1284 0.093 Uiso 1 1 calc R A 1
C110 C 0.4004(3) 0.1378(5) 0.1004(2) 0.069(2) Uani 1 1 d DU A 1
H11A H 0.4191 0.1273 0.0833 0.082 Uiso 1 1 calc R A 1
C111 C 0.3520(3) 0.1407(4) 0.09849(16) 0.0527(18) Uani 1 1 d DU A 1
H11B H 0.3370 0.1313 0.0800 0.063 Uiso 1 1 calc R A 1
C112 C 0.3231(2) 0.1576(4) 0.12377(14) 0.0432(14) Uani 1 1 d DU A 1
C113 C 0.2706(2) 0.1566(3) 0.12175(12) 0.0344(12) Uani 1 1 d DU A 1
C114 C 0.2480(3) 0.1338(4) 0.09506(13) 0.0470(15) Uani 1 1 d DU A 1
H11C H 0.2668 0.1206 0.0782 0.056 Uiso 1 1 calc R A 1
C115 C 0.1978(3) 0.1307(5) 0.09326(18) 0.0578(19) Uani 1 1 d DU A 1
H11D H 0.1825 0.1153 0.0753 0.069 Uiso 1 1 calc R A 1
C116 C 0.1707(3) 0.1505(4) 0.11836(18) 0.0537(18) Uani 1 1 d DU A 1
H11E H 0.1366 0.1486 0.1176 0.064 Uiso 1 1 calc R A 1
C117 C 0.1928(2) 0.1719(4) 0.14321(16) 0.0467(15) Uani 1 1 d DU A 1
H11F H 0.1738 0.1848 0.1600 0.056 Uiso 1 1 calc R A 1
C118 C 0.2421(2) 0.1764(3) 0.14591(12) 0.0359(12) Uani 1 1 d DU A 1
C201 C 0.9293(3) 0.4444(8) 0.22867(17) 0.071(2) Uani 1 1 d U B 2
C202 C 0.9380(3) 0.5428(7) 0.22380(18) 0.070(2) Uani 1 1 d U B 2
H20A H 0.9448 0.5860 0.2395 0.084 Uiso 1 1 calc R B 2
C203 C 0.9363(3) 0.5754(7) 0.19541(19) 0.073(2) Uani 1 1 d U B 2
H20B H 0.9414 0.6429 0.1916 0.088 Uiso 1 1 calc R B 2
C204 C 0.9276(3) 0.5142(6) 0.17280(16) 0.064(2) Uani 1 1 d U B 2
H20C H 0.9272 0.5389 0.1534 0.076 Uiso 1 1 calc R B 2
C205 C 0.9191(3) 0.4139(7) 0.1778(2) 0.076(2) Uani 1 1 d U B 2
H20D H 0.9139 0.3702 0.1620 0.092 Uiso 1 1 calc R B 2
C206 C 0.9185(3) 0.3807(8) 0.2067(2) 0.087(3) Uani 1 1 d U B 2
H20E H 0.9106 0.3146 0.2110 0.104 Uiso 1 1 calc R B 2
N201 N 0.9305(3) 0.4012(12) 0.2585(2) 0.119(4) Uani 1 1 d U B 2
O201 O 0.9338(3) 0.4682(9) 0.27951(17) 0.145(4) Uani 1 1 d U B 2
O202 O 0.9313(4) 0.3111(10) 0.2623(3) 0.184(6) Uani 1 1 d U B 2
C301 C 0.2974(3) 0.4471(6) 0.02920(15) 0.0584(19) Uani 1 1 d DU C 3
H30B H 0.2946 0.5165 0.0233 0.070 Uiso 1 1 calc R C 3
H30C H 0.2960 0.4444 0.0508 0.070 Uiso 1 1 calc R C 3
C302 C 0.3447(3) 0.4083(6) 0.01920(15) 0.064(2) Uani 1 1 d DU C 3
H30D H 0.3708 0.4434 0.0295 0.077 Uiso 1 1 calc R C 3
H30E H 0.3484 0.4207 -0.0020 0.077 Uiso 1 1 calc R C 3
C303 C 0.3493(3) 0.2994(6) 0.02502(16) 0.0601(19) Uani 1 1 d DU C 3
H30F H 0.3792 0.2751 0.0159 0.072 Uiso 1 1 calc R C 3
H30G H 0.3519 0.2885 0.0464 0.072 Uiso 1 1 calc R C 3
C304 C 0.3076(3) 0.2415(7) 0.01337(18) 0.074(2) Uani 1 1 d DU C 3
H30H H 0.3104 0.1728 0.0200 0.089 Uiso 1 1 calc R C 3
H30I H 0.3086 0.2419 -0.0083 0.089 Uiso 1 1 calc R C 3
C305 C 0.2602(3) 0.2821(6) 0.02337(15) 0.067(2) Uani 1 1 d DU C 3
H30J H 0.2569 0.2716 0.0447 0.080 Uiso 1 1 calc R C 3
H30K H 0.2339 0.2463 0.0135 0.080 Uiso 1 1 calc R C 3
C306 C 0.2556(3) 0.3905(6) 0.01674(15) 0.067(2) Uani 1 1 d DU C 3
H30L H 0.2543 0.4003 -0.0047 0.081 Uiso 1 1 calc R C 3
H30M H 0.2253 0.4156 0.0252 0.081 Uiso 1 1 calc R C 3
C311 C -0.0166(6) 0.0888(12) 0.1717(4) 0.085(5) Uani 0.520(9) 1 d PDU D 3
H31A H -0.0489 0.0637 0.1667 0.102 Uiso 0.520(9) 1 calc PR D 3
H31B H 0.0036 0.0325 0.1773 0.102 Uiso 0.520(9) 1 calc PR D 3
C312 C -0.0205(8) 0.1559(18) 0.1963(5) 0.131(9) Uani 0.520(9) 1 d PDU D 3
H31C H -0.0286 0.1181 0.2141 0.157 Uiso 0.520(9) 1 calc PR D 3
H31D H -0.0471 0.2021 0.1925 0.157 Uiso 0.520(9) 1 calc PR D 3
C313 C 0.0244(9) 0.2129(18) 0.2018(4) 0.131(9) Uani 0.520(9) 1 d PDU D 3
H31E H 0.0174 0.2633 0.2168 0.158 Uiso 0.520(9) 1 calc PR D 3
H31F H 0.0487 0.1681 0.2102 0.158 Uiso 0.520(9) 1 calc PR D 3
C314 C 0.0458(8) 0.2625(12) 0.1756(3) 0.099(7) Uani 0.520(9) 1 d PDU D 3
H31G H 0.0771 0.2922 0.1808 0.119 Uiso 0.520(9) 1 calc PR D 3
H31H H 0.0242 0.3151 0.1687 0.119 Uiso 0.520(9) 1 calc PR D 3
C315 C 0.0527(6) 0.1878(10) 0.1518(3) 0.072(5) Uani 0.520(9) 1 d PDU D 3
H31I H 0.0763 0.1382 0.1582 0.087 Uiso 0.520(9) 1 calc PR D 3
H31J H 0.0653 0.2199 0.1340 0.087 Uiso 0.520(9) 1 calc PR D 3
C316 C 0.0049(6) 0.1385(13) 0.1451(4) 0.091(6) Uani 0.520(9) 1 d PDU D 3
H31K H -0.0179 0.1881 0.1376 0.109 Uiso 0.520(9) 1 calc PR D 3
H31L H 0.0098 0.0892 0.1295 0.109 Uiso 0.520(9) 1 calc PR D 3
C321 C 0.2750(5) 0.7445(8) 0.9368(3) 0.113(4) Uani 1 1 d DU E 3
H32A H 0.2768 0.8126 0.9295 0.136 Uiso 1 1 calc R E 3
H32B H 0.2447 0.7373 0.9479 0.136 Uiso 1 1 calc R E 3
C322 C 0.3153(5) 0.7259(8) 0.9561(3) 0.118(4) Uani 1 1 d DU E 3
H32C H 0.3133 0.7703 0.9731 0.142 Uiso 1 1 calc R E 3
H32D H 0.3455 0.7405 0.9456 0.142 Uiso 1 1 calc R E 3
C323 C 0.3164(5) 0.6228(8) 0.9666(2) 0.111(4) Uani 1 1 d DU E 3
H32E H 0.3458 0.6129 0.9783 0.133 Uiso 1 1 calc R E 3
H32F H 0.2885 0.6115 0.9795 0.133 Uiso 1 1 calc R E 3
C324 C 0.3155(3) 0.5490(7) 0.94254(18) 0.071(2) Uani 1 1 d DU E 3
H32G H 0.3471 0.5488 0.9326 0.086 Uiso 1 1 calc R E 3
H32H H 0.3105 0.4834 0.9511 0.086 Uiso 1 1 calc R E 3
C325 C 0.2776(3) 0.5673(7) 0.9204(2) 0.083(3) Uani 1 1 d DU E 3
H32I H 0.2462 0.5474 0.9286 0.099 Uiso 1 1 calc R E 3
H32J H 0.2840 0.5266 0.9030 0.099 Uiso 1 1 calc R E 3
C326 C 0.2751(4) 0.6745(7) 0.9112(2) 0.095(3) Uani 1 1 d DU E 3
H32K H 0.3029 0.6895 0.8985 0.115 Uiso 1 1 calc R E 3
H32L H 0.2456 0.6849 0.8996 0.115 Uiso 1 1 calc R E 3
C331 C 0.9426(9) 1.023(2) 0.2322(6) 0.41(2) Uani 0.827(11) 1 d PDU F 3
H33B H 0.9345 1.0810 0.2204 0.493 Uiso 0.827(11) 1 calc PR F 3
H33C H 0.9775 1.0240 0.2360 0.493 Uiso 0.827(11) 1 calc PR F 3
C332 C 0.9307(11) 0.935(3) 0.2157(5) 0.39(2) Uani 0.827(11) 1 d PDU F 3
H33D H 0.9537 0.9270 0.1993 0.474 Uiso 0.827(11) 1 calc PR F 3
H33E H 0.8982 0.9417 0.2071 0.474 Uiso 0.827(11) 1 calc PR F 3
C333 C 0.9320(10) 0.844(2) 0.2345(6) 0.38(2) Uani 0.827(11) 1 d PDU F 3
H33F H 0.9218 0.7866 0.2229 0.459 Uiso 0.827(11) 1 calc PR F 3
H33G H 0.9652 0.8325 0.2414 0.459 Uiso 0.827(11) 1 calc PR F 3
C334 C 0.8989(7) 0.857(2) 0.2605(5) 0.40(2) Uani 0.827(11) 1 d PDU F 3
H33H H 0.8962 0.7943 0.2714 0.477 Uiso 0.827(11) 1 calc PR F 3
H33I H 0.8664 0.8756 0.2538 0.477 Uiso 0.827(11) 1 calc PR F 3
C335 C 0.9189(11) 0.936(2) 0.2805(5) 0.45(2) Uani 0.827(11) 1 d PDU F 3
H33J H 0.9525 0.9211 0.2860 0.536 Uiso 0.827(11) 1 calc PR F 3
H33K H 0.8993 0.9425 0.2984 0.536 Uiso 0.827(11) 1 calc PR F 3
C336 C 0.9159(7) 1.028(2) 0.2613(6) 0.38(2) Uani 0.827(11) 1 d PDU F 3
H33L H 0.8817 1.0420 0.2573 0.462 Uiso 0.827(11) 1 calc PR F 3
H33M H 0.9288 1.0839 0.2727 0.462 Uiso 0.827(11) 1 calc PR F 3
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
N1 Zn1 N22 103.33(15) . 2_554
N1 Zn1 I2 110.52(12) . .
N22 Zn1 I2 109.11(11) 2_554 .
N1 Zn1 I1 106.10(11) . .
N22 Zn1 I1 106.93(11) 2_554 .
I2 Zn1 I1 119.59(2) . .
N3 Zn2 N21 99.35(15) . .
N3 Zn2 I4 108.64(11) . .
N21 Zn2 I4 105.09(11) . .
N3 Zn2 I3 107.39(11) . .
N21 Zn2 I3 105.06(10) . .
I4 Zn2 I3 127.65(3) . .
N2 Zn3 N23 102.85(15) 4_455 .
N2 Zn3 I6 107.73(11) 4_455 .
N23 Zn3 I6 105.32(11) . .
N2 Zn3 I5 107.47(11) 4_455 .
N23 Zn3 I5 108.17(11) . .
I6 Zn3 I5 123.46(3) . .
N1 C1 C2 122.1(4) . .
C5 C2 C1 119.0(4) . .
N1 C3 C4 122.5(4) . .
C3 C4 C5 118.6(4) . .
C2 C5 C4 118.9(4) . .
C2 C5 C6 119.8(4) . .
C4 C5 C6 121.3(4) . .
N6 C6 N4 125.3(4) . .
N6 C6 C5 116.3(4) . .
N4 C6 C5 118.3(4) . .
N2 C7 C8 122.6(5) . .
C7 C8 C11 119.3(5) . .
N2 C9 C10 122.7(4) . .
C9 C10 C11 118.9(5) . .
C8 C11 C10 118.5(4) . .
C8 C11 C12 120.6(4) . .
C10 C11 C12 120.9(4) . .
N5 C12 N4 125.7(4) . .
N5 C12 C11 117.4(4) . .
N4 C12 C11 116.8(4) . .
N3 C13 C14 123.0(5) . .
C13 C14 C17 118.9(5) . .
N3 C15 C16 122.4(5) . .
C15 C16 C17 119.5(5) . .
C16 C17 C14 118.1(4) . .
C16 C17 C18 120.7(4) . .
C14 C17 C18 121.1(4) . .
N5 C18 N6 125.6(4) . .
N5 C18 C17 118.1(4) . .
N6 C18 C17 116.3(4) . .
N21 C21 C22 123.1(4) . .
C21 C22 C25 118.7(4) . .
N21 C23 C24 122.9(4) . .
C23 C24 C25 118.7(4) . .
C22 C25 C24 118.6(4) . .
C22 C25 C26 120.8(4) . .
C24 C25 C26 120.5(4) . .
N26 C26 N24 125.3(4) . .
N26 C26 C25 117.9(4) . .
N24 C26 C25 116.8(4) . .
N22 C27 C28 121.9(4) . .
C31 C28 C27 119.2(4) . .
N22 C29 C30 122.0(4) . .
C31 C30 C29 119.1(4) . .
C28 C31 C30 118.8(4) . .
C28 C31 C32 120.1(4) . .
C30 C31 C32 121.0(4) . .
N24 C32 N25 125.5(4) . .
N24 C32 C31 116.4(4) . .
N25 C32 C31 118.1(4) . .
N23 C33 C34 122.9(5) . .
C33 C34 C37 118.9(5) . .
N23 C35 C36 122.2(4) . .
C37 C36 C35 120.1(4) . .
C36 C37 C34 118.2(4) . .
C36 C37 C38 121.0(4) . .
C34 C37 C38 120.8(4) . .
N26 C38 N25 124.9(4) . .
N26 C38 C37 116.8(4) . .
N25 C38 C37 118.3(4) . .
C1 N1 C3 118.7(4) . .
C1 N1 Zn1 117.9(3) . .
C3 N1 Zn1 123.3(3) . .
C9 N2 C7 118.1(4) . .
C9 N2 Zn3 121.3(3) . 4
C7 N2 Zn3 120.6(3) . 4
C13 N3 C15 118.0(4) . .
C13 N3 Zn2 121.2(3) . .
C15 N3 Zn2 120.6(3) . .
C6 N4 C12 114.4(4) . .
C12 N5 C18 114.3(4) . .
C6 N6 C18 114.6(4) . .
C21 N21 C23 117.9(4) . .
C21 N21 Zn2 120.9(3) . .
C23 N21 Zn2 120.9(3) . .
C27 N22 C29 119.0(4) . .
C27 N22 Zn1 120.8(3) . 2
C29 N22 Zn1 119.3(3) . 2
C35 N23 C33 117.6(4) . .
C35 N23 Zn3 120.8(3) . .
C33 N23 Zn3 121.5(3) . .
C32 N24 C26 114.6(4) . .
C38 N25 C32 114.7(4) . .
C26 N26 C38 115.1(4) . .
C102 C101 C106 120.7(6) . .
C102 C101 C118 121.1(6) . .
C106 C101 C118 118.2(5) . .
C103 C102 C101 119.3(8) . .
C102 C103 C104 123.7(8) . .
C103 C104 C105 118.4(7) . .
C104 C105 C106 119.6(8) . .
C101 C106 C105 118.3(6) . .
C101 C106 C107 121.3(6) . .
C105 C106 C107 120.3(7) . .
C112 C107 C108 117.2(7) . .
C112 C107 C106 120.1(6) . .
C108 C107 C106 122.8(7) . .
C109 C108 C107 122.3(9) . .
C108 C109 C110 119.5(8) . .
C111 C110 C109 120.3(8) . .
C110 C111 C112 121.1(8) . .
C107 C112 C111 119.5(7) . .
C107 C112 C113 119.7(6) . .
C111 C112 C113 120.8(6) . .
C118 C113 C114 118.5(6) . .
C118 C113 C112 121.3(5) . .
C114 C113 C112 120.2(6) . .
C115 C114 C113 120.3(6) . .
C116 C115 C114 119.0(7) . .
C117 C116 C115 119.6(7) . .
C116 C117 C118 123.3(7) . .
C117 C118 C113 119.3(6) . .
C117 C118 C101 121.5(5) . .
C113 C118 C101 119.2(6) . .
C206 C201 C202 122.7(8) . .
C206 C201 N201 115.3(11) . .
C202 C201 N201 122.0(10) . .
C201 C202 C203 117.5(9) . .
C204 C203 C202 121.8(9) . .
C203 C204 C205 120.6(8) . .
C204 C205 C206 118.1(9) . .
C201 C206 C205 119.1(9) . .
O202 N201 O201 125.5(11) . .
O202 N201 C201 121.4(13) . .
O201 N201 C201 112.9(12) . .
C302 C301 C306 112.6(7) . .
C301 C302 C303 111.7(6) . .
C304 C303 C302 112.9(7) . .
C303 C304 C305 112.2(6) . .
C304 C305 C306 111.9(7) . .
C301 C306 C305 111.1(6) . .
C312 C311 C316 111.5(14) . .
C311 C312 C313 113.5(15) . .
C314 C313 C312 115.6(16) . .
C313 C314 C315 108.7(13) . .
C314 C315 C316 109.6(13) . .
C311 C316 C315 112.5(12) . .
C322 C321 C326 110.9(9) . .
C321 C322 C323 112.3(10) . .
C324 C323 C322 113.8(8) . .
C325 C324 C323 113.5(8) . .
C324 C325 C326 112.5(7) . .
C321 C326 C325 113.3(8) . .
C332 C331 C336 112.4(17) . .
C331 C332 C333 112(2) . .
C334 C333 C332 110(2) . .
C333 C334 C335 109.1(17) . .
C334 C335 C336 102.9(19) . .
C331 C336 C335 115.4(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.052(4) .
Zn1 N22 2.058(4) 2_554
Zn1 I2 2.5443(8) .
Zn1 I1 2.5552(7) .
Zn2 N3 2.071(4) .
Zn2 N21 2.081(4) .
Zn2 I4 2.5345(7) .
Zn2 I3 2.5470(8) .
Zn3 N2 2.063(4) 4_455
Zn3 N23 2.065(4) .
Zn3 I6 2.5438(8) .
Zn3 I5 2.5457(8) .
C1 N1 1.330(6) .
C1 C2 1.393(6) .
C2 C5 1.374(6) .
C3 N1 1.336(6) .
C3 C4 1.383(7) .
C4 C5 1.385(6) .
C5 C6 1.487(6) .
C6 N6 1.333(6) .
C6 N4 1.334(6) .
C7 N2 1.346(6) .
C7 C8 1.370(7) .
C8 C11 1.389(7) .
C9 N2 1.346(6) .
C9 C10 1.377(7) .
C10 C11 1.392(7) .
C11 C12 1.485(6) .
C12 N5 1.333(6) .
C12 N4 1.333(6) .
C13 N3 1.342(6) .
C13 C14 1.375(7) .
C14 C17 1.396(6) .
C15 N3 1.337(6) .
C15 C16 1.384(7) .
C16 C17 1.381(7) .
C17 C18 1.488(6) .
C18 N5 1.332(6) .
C18 N6 1.334(6) .
C21 N21 1.337(6) .
C21 C22 1.377(6) .
C22 C25 1.388(6) .
C23 N21 1.341(5) .
C23 C24 1.377(6) .
C24 C25 1.390(6) .
C25 C26 1.484(6) .
C26 N26 1.331(5) .
C26 N24 1.342(5) .
C27 N22 1.338(6) .
C27 C28 1.385(6) .
C28 C31 1.382(6) .
C29 N22 1.341(6) .
C29 C30 1.385(6) .
C30 C31 1.381(6) .
C31 C32 1.488(6) .
C32 N24 1.335(5) .
C32 N25 1.341(6) .
C33 N23 1.339(7) .
C33 C34 1.388(7) .
C34 C37 1.382(7) .
C35 N23 1.342(6) .
C35 C36 1.382(6) .
C36 C37 1.368(6) .
C37 C38 1.476(6) .
C38 N26 1.341(5) .
C38 N25 1.340(5) .
N2 Zn3 2.063(4) 4
N22 Zn1 2.058(4) 2
C101 C102 1.390(9) .
C101 C106 1.400(9) .
C101 C118 1.506(9) .
C102 C103 1.368(11) .
C103 C104 1.355(13) .
C104 C105 1.419(12) .
C105 C106 1.437(9) .
C106 C107 1.462(9) .
C107 C112 1.385(9) .
C107 C108 1.421(10) .
C108 C109 1.371(13) .
C109 C110 1.379(13) .
C110 C111 1.354(11) .
C111 C112 1.428(9) .
C112 C113 1.467(9) .
C113 C118 1.386(8) .
C113 C114 1.408(8) .
C114 C115 1.401(11) .
C115 C116 1.401(11) .
C116 C117 1.326(10) .
C117 C118 1.383(9) .
C201 C206 1.363(14) .
C201 C202 1.385(13) .
C201 N201 1.486(11) .
C202 C203 1.373(11) .
C203 C204 1.353(12) .
C204 C205 1.411(12) .
C205 C206 1.397(12) .
N201 O202 1.245(17) .
N201 O201 1.332(16) .
C301 C302 1.494(9) .
C301 C306 1.510(10) .
C302 C303 1.519(10) .
C303 C304 1.505(10) .
C304 C305 1.503(10) .
C305 C306 1.519(10) .
C311 C312 1.454(15) .
C311 C316 1.517(15) .
C312 C313 1.496(17) .
C313 C314 1.502(15) .
C314 C315 1.502(15) .
C315 C316 1.525(15) .
C321 C322 1.449(13) .
C321 C326 1.511(12) .
C322 C323 1.490(13) .
C323 C324 1.491(11) .
C324 C325 1.484(10) .
C325 C326 1.526(11) .
C331 C332 1.463(17) .
C331 C336 1.525(17) .
C332 C333 1.508(18) .
C333 C334 1.517(17) .
C334 C335 1.517(17) .
C335 C336 1.541(18) .
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 -1.2(8) . .
N1 C3 C4 C5 -0.1(8) . .
C1 C2 C5 C4 -0.7(8) . .
C1 C2 C5 C6 180.0(4) . .
C3 C4 C5 C2 1.3(8) . .
C3 C4 C5 C6 -179.4(5) . .
C2 C5 C6 N6 -11.5(6) . .
C4 C5 C6 N6 169.2(4) . .
C2 C5 C6 N4 166.7(4) . .
C4 C5 C6 N4 -12.6(7) . .
N2 C7 C8 C11 0.0(8) . .
N2 C9 C10 C11 0.3(8) . .
C7 C8 C11 C10 1.4(8) . .
C7 C8 C11 C12 -175.5(5) . .
C9 C10 C11 C8 -1.6(7) . .
C9 C10 C11 C12 175.3(4) . .
C8 C11 C12 N5 174.1(4) . .
C10 C11 C12 N5 -2.8(6) . .
C8 C11 C12 N4 -3.4(6) . .
C10 C11 C12 N4 179.8(4) . .
N3 C13 C14 C17 0.4(8) . .
N3 C15 C16 C17 0.7(8) . .
C15 C16 C17 C14 1.7(8) . .
C15 C16 C17 C18 178.9(5) . .
C13 C14 C17 C16 -2.2(7) . .
C13 C14 C17 C18 -179.4(5) . .
C16 C17 C18 N5 177.7(4) . .
C14 C17 C18 N5 -5.1(7) . .
C16 C17 C18 N6 -4.0(7) . .
C14 C17 C18 N6 173.1(4) . .
N21 C21 C22 C25 -2.0(7) . .
N21 C23 C24 C25 -0.6(7) . .
C21 C22 C25 C24 2.3(6) . .
C21 C22 C25 C26 -177.3(4) . .
C23 C24 C25 C22 -1.1(6) . .
C23 C24 C25 C26 178.5(4) . .
C22 C25 C26 N26 -1.0(6) . .
C24 C25 C26 N26 179.4(4) . .
C22 C25 C26 N24 179.1(4) . .
C24 C25 C26 N24 -0.5(6) . .
N22 C27 C28 C31 -0.8(6) . .
N22 C29 C30 C31 -0.8(7) . .
C27 C28 C31 C30 -1.8(6) . .
C27 C28 C31 C32 175.3(4) . .
C29 C30 C31 C28 2.6(7) . .
C29 C30 C31 C32 -174.4(4) . .
C28 C31 C32 N24 -8.9(6) . .
C30 C31 C32 N24 168.1(4) . .
C28 C31 C32 N25 173.7(4) . .
C30 C31 C32 N25 -9.3(6) . .
N23 C33 C34 C37 -1.4(10) . .
N23 C35 C36 C37 -0.2(7) . .
C35 C36 C37 C34 -1.4(7) . .
C35 C36 C37 C38 178.0(4) . .
C33 C34 C37 C36 2.2(8) . .
C33 C34 C37 C38 -177.2(5) . .
C36 C37 C38 N26 -9.5(6) . .
C34 C37 C38 N26 169.9(5) . .
C36 C37 C38 N25 170.0(4) . .
C34 C37 C38 N25 -10.6(7) . .
C2 C1 N1 C3 2.5(8) . .
C2 C1 N1 Zn1 -174.3(4) . .
C4 C3 N1 C1 -1.9(8) . .
C4 C3 N1 Zn1 174.8(4) . .
N22 Zn1 N1 C1 -149.8(4) 2_554 .
I2 Zn1 N1 C1 93.5(4) . .
I1 Zn1 N1 C1 -37.5(4) . .
N22 Zn1 N1 C3 33.5(5) 2_554 .
I2 Zn1 N1 C3 -83.1(4) . .
I1 Zn1 N1 C3 145.8(4) . .
C10 C9 N2 C7 1.2(7) . .
C10 C9 N2 Zn3 -175.9(4) . 4
C8 C7 N2 C9 -1.3(8) . .
C8 C7 N2 Zn3 175.8(4) . 4
C14 C13 N3 C15 1.9(8) . .
C14 C13 N3 Zn2 -173.0(4) . .
C16 C15 N3 C13 -2.5(8) . .
C16 C15 N3 Zn2 172.5(4) . .
N21 Zn2 N3 C13 87.6(4) . .
I4 Zn2 N3 C13 -21.9(4) . .
I3 Zn2 N3 C13 -163.3(4) . .
N21 Zn2 N3 C15 -87.2(4) . .
I4 Zn2 N3 C15 163.3(4) . .
I3 Zn2 N3 C15 21.9(4) . .
N6 C6 N4 C12 1.7(6) . .
C5 C6 N4 C12 -176.3(4) . .
N5 C12 N4 C6 -2.6(6) . .
C11 C12 N4 C6 174.6(4) . .
N4 C12 N5 C18 2.4(7) . .
C11 C12 N5 C18 -174.8(4) . .
N6 C18 N5 C12 -1.2(7) . .
C17 C18 N5 C12 176.9(4) . .
N4 C6 N6 C18 -0.7(6) . .
C5 C6 N6 C18 177.3(4) . .
N5 C18 N6 C6 0.5(7) . .
C17 C18 N6 C6 -177.6(4) . .
C22 C21 N21 C23 0.3(7) . .
C22 C21 N21 Zn2 175.4(3) . .
C24 C23 N21 C21 1.0(6) . .
C24 C23 N21 Zn2 -174.0(3) . .
N3 Zn2 N21 C21 51.1(4) . .
I4 Zn2 N21 C21 163.4(3) . .
I3 Zn2 N21 C21 -59.9(3) . .
N3 Zn2 N21 C23 -134.0(3) . .
I4 Zn2 N21 C23 -21.7(3) . .
I3 Zn2 N21 C23 115.0(3) . .
C28 C27 N22 C29 2.7(6) . .
C28 C27 N22 Zn1 -166.2(3) . 2
C30 C29 N22 C27 -1.8(7) . .
C30 C29 N22 Zn1 167.2(4) . 2
C36 C35 N23 C33 1.1(7) . .
C36 C35 N23 Zn3 -174.4(4) . .
C34 C33 N23 C35 -0.2(9) . .
C34 C33 N23 Zn3 175.2(5) . .
N2 Zn3 N23 C35 -96.6(4) 4_455 .
I6 Zn3 N23 C35 150.6(3) . .
I5 Zn3 N23 C35 16.9(4) . .
N2 Zn3 N23 C33 88.1(4) 4_455 .
I6 Zn3 N23 C33 -24.6(4) . .
I5 Zn3 N23 C33 -158.4(4) . .
N25 C32 N24 C26 0.0(6) . .
C31 C32 N24 C26 -177.1(3) . .
N26 C26 N24 C32 0.1(6) . .
C25 C26 N24 C32 180.0(3) . .
N26 C38 N25 C32 -0.9(6) . .
C37 C38 N25 C32 179.6(4) . .
N24 C32 N25 C38 0.4(6) . .
C31 C32 N25 C38 177.5(4) . .
N24 C26 N26 C38 -0.5(6) . .
C25 C26 N26 C38 179.6(4) . .
N25 C38 N26 C26 0.9(6) . .
C37 C38 N26 C26 -179.6(4) . .
C106 C101 C102 C103 2.7(5) . .
C118 C101 C102 C103 179.5(4) . .
C101 C102 C103 C104 -2.9(6) . .
C102 C103 C104 C105 1.4(8) . .
C103 C104 C105 C106 0.2(9) . .
C102 C101 C106 C105 -1.1(6) . .
C118 C101 C106 C105 -178.1(4) . .
C102 C101 C106 C107 -177.4(4) . .
C118 C101 C106 C107 5.6(7) . .
C104 C105 C106 C101 -0.4(8) . .
C104 C105 C106 C107 176.0(5) . .
C101 C106 C107 C112 -0.5(8) . .
C105 C106 C107 C112 -176.8(5) . .
C101 C106 C107 C108 178.6(5) . .
C105 C106 C107 C108 2.3(8) . .
C112 C107 C108 C109 1.0(9) . .
C106 C107 C108 C109 -178.1(6) . .
C107 C108 C109 C110 1.0(11) . .
C108 C109 C110 C111 -2.0(11) . .
C109 C110 C111 C112 0.8(10) . .
C108 C107 C112 C111 -2.1(8) . .
C106 C107 C112 C111 177.0(5) . .
C108 C107 C112 C113 176.6(5) . .
C106 C107 C112 C113 -4.2(8) . .
C110 C111 C112 C107 1.3(8) . .
C110 C111 C112 C113 -177.4(5) . .
C107 C112 C113 C118 3.6(7) . .
C111 C112 C113 C118 -177.6(5) . .
C107 C112 C113 C114 -175.4(5) . .
C111 C112 C113 C114 3.3(7) . .
C118 C113 C114 C115 -0.5(8) . .
C112 C113 C114 C115 178.6(5) . .
C113 C114 C115 C116 0.0(9) . .
C114 C115 C116 C117 0.1(9) . .
C115 C116 C117 C118 0.3(9) . .
C116 C117 C118 C113 -0.8(8) . .
C116 C117 C118 C101 179.4(5) . .
C114 C113 C118 C117 0.9(7) . .
C112 C113 C118 C117 -178.2(5) . .
C114 C113 C118 C101 -179.3(4) . .
C112 C113 C118 C101 1.6(7) . .
C102 C101 C118 C117 -3.3(6) . .
C106 C101 C118 C117 173.6(5) . .
C102 C101 C118 C113 176.9(4) . .
C106 C101 C118 C113 -6.1(6) . .
C206 C201 C202 C203 -1.4(13) . .
N201 C201 C202 C203 179.6(8) . .
C201 C202 C203 C204 -1.3(13) . .
C202 C203 C204 C205 1.0(14) . .
C203 C204 C205 C206 1.9(14) . .
C202 C201 C206 C205 4.3(15) . .
N201 C201 C206 C205 -176.7(8) . .
C204 C205 C206 C201 -4.5(14) . .
C206 C201 N201 O202 14.0(14) . .
C202 C201 N201 O202 -167.0(10) . .
C206 C201 N201 O201 -170.2(9) . .
C202 C201 N201 O201 8.9(12) . .
C306 C301 C302 C303 -53.2(8) . .
C301 C302 C303 C304 51.6(8) . .
C302 C303 C304 C305 -51.6(9) . .
C303 C304 C305 C306 52.9(9) . .
C302 C301 C306 C305 54.6(8) . .
C304 C305 C306 C301 -54.1(8) . .
C316 C311 C312 C313 -48(3) . .
C311 C312 C313 C314 50(3) . .
C312 C313 C314 C315 -53(3) . .
C313 C314 C315 C316 56(2) . .
C312 C311 C316 C315 53(2) . .
C314 C315 C316 C311 -58.6(19) . .
C326 C321 C322 C323 -55.7(13) . .
C321 C322 C323 C324 54.3(15) . .
C322 C323 C324 C325 -48.5(14) . .
C323 C324 C325 C326 45.0(12) . .
C322 C321 C326 C325 53.2(13) . .
C324 C325 C326 C321 -47.8(13) . .
C336 C331 C332 C333 -47(3) . .
C331 C332 C333 C334 56(4) . .
C332 C333 C334 C335 -67(3) . .
C333 C334 C335 C336 65(3) . .
C332 C331 C336 C335 50(3) . .
C334 C335 C336 C331 -58(3) . .
