#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:20:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179372 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/69/4326925.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_4326925
loop_
_publ_author_name
'Manolis J. Manos'
'Marios S. Markoulides'
'Christos D. Malliakas'
'Giannis S. Papaefstathiou'
'Nikos Chronakis'
'Mercouri G. Kanatzidis'
'Pantelis N. Trikalitis'
'Anastasios J. Tasiopoulos'
_publ_section_title
;
 A Highly Porous Interpenetrated Metal-Organic Framework from the Use of a
 Novel Nanosized Organic Linker
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11297
_journal_page_last               11299
_journal_paper_doi               10.1021/ic201919q
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_formula_sum            'C344 H224 N24 O60 Zn16'
_chemical_formula_weight         6699.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   52.143(4)
_cell_length_b                   52.143(4)
_cell_length_c                   31.870(3)
_cell_measurement_reflns_used    20238
_cell_measurement_temperature    100(2)
_cell_volume                     75042(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_sigmaI/netI    0.3213
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            83073
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.8892
_exptl_absorpt_correction_T_min  0.8247
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-Shape2
_exptl_crystal_density_diffrn    0.445
_exptl_crystal_F_000             10248
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.116
_refine_diff_density_rms         0.018
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.517(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1334
_refine_ls_number_reflns         49650
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0172P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                22483
_reflns_number_total             49650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201919q_si_002.cif
_cod_data_source_block           mm_rod
_cod_original_cell_volume        75043(10)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4326925
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
Zn1 Zn 0.147164(15) 0.352985(15) 0.73656(7) 0.0836(2) Uani 1 1 d .
Zn2 Zn 0.0000 0.0000 0.32503(8) 0.0829(4) Uani 1 3 d S
Zn3 Zn 0.15554(2) 0.29810(2) 0.75115(7) 0.1222(4) Uani 1 1 d .
Zn4 Zn 0.20956(2) 0.35969(2) 0.72045(7) 0.1209(4) Uani 1 1 d .
Zn5 Zn 0.15576(2) 0.32142(2) 0.65850(8) 0.1251(4) Uani 1 1 d .
Zn6 Zn -0.00777(2) 0.03096(2) 0.40435(7) 0.1210(3) Uani 1 1 d .
O1 O 0.11535(11) 0.34963(11) 0.69932(18) 0.0924(17) Uani 1 1 d .
O2 O 0.00040(10) 0.03364(10) 0.29890(18) 0.0969(17) Uani 1 1 d .
O3 O 0.12790(9) 0.33943(10) 0.78992(18) 0.0956(16) Uani 1 1 d .
O4 O 0.17218(10) 0.39549(9) 0.74402(15) 0.0881(14) Uani 1 1 d .
O5 O 0.21491(11) 0.39680(11) 0.73876(19) 0.1300(19) Uani 1 1 d .
O6 O 0.02351(13) 0.06007(12) 0.4361(2) 0.143(2) Uani 1 1 d .
O7 O 0.18691(13) 0.30144(13) 0.7786(2) 0.152(3) Uani 1 1 d .
O8 O 0.19227(16) 0.33367(18) 0.6313(3) 0.222(4) Uani 1 1 d D
O9 O 0.14441(16) 0.26511(18) 0.7129(3) 0.193(3) Uani 1 1 d D
O10 O 0.22557(16) 0.36819(17) 0.6697(2) 0.158(3) Uani 1 1 d D
O11 O -0.01260(16) 0.04905(17) 0.3538(3) 0.159(3) Uani 1 1 d .
O12 O 0.12968(13) 0.29940(14) 0.7942(3) 0.177(3) Uani 1 1 d .
O13 O 0.12798(14) 0.33409(14) 0.6430(3) 0.160(3) Uani 1 1 d .
O14 O 0.16912(8) 0.33314(9) 0.71488(16) 0.0886(12) Uani 1 1 d .
O15 O 0.1359(2) 0.28107(14) 0.6522(3) 0.169(3) Uani 1 1 d .
O16 O 0.0000 0.0000 0.3842(3) 0.098(2) Uani 1 3 d S
O17 O 0.05118(13) 0.03716(13) 0.4474(2) 0.170(3) Uani 1 1 d .
O18 O 0.22522(18) 0.33964(16) 0.7467(3) 0.206(4) Uani 1 1 d .
O19 O 0.0000 0.0000 0.2266(5) 0.227(7) Uani 1 3 d SD
H19O H 0.0102 -0.0072 0.2354 0.341 Uiso 0.33 1 calc PR
O20 O 0.0000 0.0000 0.5329(5) 0.305(12) Uani 1 3 d SD
H20O H -0.0079 -0.0175 0.5241 0.457 Uiso 0.33 1 calc PR
O21 O 0.40029(17) 0.44659(19) 0.3302(3) 0.254(5) Uani 1 1 d D
H21O H 0.4066 0.4622 0.3444 0.381 Uiso 1 1 calc R
O22 O -0.05255(17) 0.39896(17) 0.4349(3) 0.285(5) Uani 1 1 d D
H22O H -0.0381 0.4034 0.4189 0.428 Uiso 1 1 calc R
N1 N 0.12241(15) 0.07262(12) 0.1478(2) 0.119(2) Uani 1 1 d .
N2 N -0.03263(13) 0.14709(14) 0.2237(2) 0.119(2) Uani 1 1 d .
N3 N 0.02636(14) 0.35951(13) 0.5282(2) 0.119(2) Uani 1 1 d .
N4 N -0.10913(11) 0.30249(13) 0.2967(2) 0.1056(19) Uani 1 1 d .
N5 N 0.0615(2) 0.12919(17) 0.6161(3) 0.195(5) Uani 1 1 d D
N6 N 0.37187(18) 0.5305(2) 0.2148(4) 0.172(4) Uani 1 1 d D
N7 N 0.3016(2) 0.3972(3) 0.4726(4) 0.217(5) Uani 1 1 d D
N8 N 0.3703(2) 0.33362(19) 0.2303(4) 0.190(4) Uani 1 1 d D
C1 C 0.0000 0.0000 0.1946(4) 0.072(4) Uani 1 3 d SD
C2 C 0.2635(2) 0.3813(2) 0.5211(4) 0.261(9) Uani 1 1 d D
C3 C 0.07171(17) 0.02737(16) 0.1344(2) 0.101(2) Uani 1 1 d .
H3 H 0.0784 0.0210 0.1112 0.121 Uiso 1 1 calc R
C4 C 0.03204(16) 0.01866(15) 0.1805(3) 0.079(2) Uani 1 1 d .
C5 C 0.04824(15) 0.35396(14) 0.6358(3) 0.122(3) Uani 1 1 d D
H5 H 0.0334 0.3560 0.6500 0.146 Uiso 1 1 calc R
C6 C 0.23768(9) 0.36420(13) 0.5970(4) 0.152(6) Uani 1 1 d D
C7 C 0.16569(16) 0.07639(16) 0.1179(2) 0.083(2) Uani 1 1 d .
C8 C 0.37670(11) 0.4147(2) 0.5236(3) 0.181(4) Uani 1 1 d D
H8 H 0.3702 0.4208 0.5475 0.217 Uiso 1 1 calc R
C9 C 0.09114(16) 0.05278(15) 0.1591(3) 0.087(2) Uani 1 1 d .
C10 C 0.01596(9) 0.03682(19) 0.5711(3) 0.145(4) Uani 1 1 d D
C11 C 0.04317(18) 0.44264(16) 0.5837(2) 0.082(2) Uani 1 1 d .
C12 C 0.21387(17) 0.44008(18) 0.7586(2) 0.102(3) Uani 1 1 d .
C13 C -0.04036(15) 0.36948(13) 0.4690(3) 0.090(2) Uani 1 1 d D
C14 C 0.05242(18) 0.04311(16) 0.2033(2) 0.102(2) Uani 1 1 d .
H14 H 0.0455 0.0483 0.2276 0.122 Uiso 1 1 calc R
C15 C -0.07497(11) 0.35351(14) 0.4085(2) 0.0764(19) Uani 1 1 d D
C16 C 0.08239(15) 0.06056(14) 0.1932(3) 0.104(2) Uani 1 1 d .
H16 H 0.0956 0.0770 0.2098 0.124 Uiso 1 1 calc R
C17 C -0.08678(14) 0.31020(13) 0.3665(3) 0.103(2) Uani 1 1 d .
H17 H -0.0861 0.2924 0.3632 0.123 Uiso 1 1 calc R
C18 C 0.11773(7) 0.22915(18) 0.6607(2) 0.139(5) Uani 1 1 d D
C19 C -0.08388(13) 0.39467(14) 0.4976(2) 0.087(2) Uani 1 1 d .
H19 H -0.0659 0.4128 0.4938 0.105 Uiso 1 1 calc R
C20 C 0.12167(18) 0.3160(2) 0.8051(3) 0.098(3) Uani 1 1 d .
C21 C 0.04001(15) 0.01172(14) 0.1482(3) 0.108(2) Uani 1 1 d .
H21 H 0.0256 -0.0040 0.1315 0.130 Uiso 1 1 calc R
C22 C -0.09630(13) 0.34516(17) 0.3369(2) 0.094(2) Uani 1 1 d .
H22 H -0.1037 0.3515 0.3144 0.113 Uiso 1 1 calc R
C23 C -0.01058(18) 0.38377(12) 0.4566(2) 0.098(2) Uani 1 1 d .
H23 H -0.0054 0.3964 0.4329 0.118 Uiso 1 1 calc R
C24 C 0.19856(19) 0.40666(17) 0.7466(2) 0.088(3) Uani 1 1 d .
C25 C -0.13673(13) 0.34359(14) 0.5052(2) 0.094(2) Uani 1 1 d .
H25 H -0.1552 0.3257 0.5073 0.113 Uiso 1 1 calc R
C26 C -0.07686(11) 0.32698(16) 0.4054(2) 0.092(2) Uani 1 1 d .
H26 H -0.0717 0.3191 0.4287 0.110 Uiso 1 1 calc R
C27 C 0.00372(17) 0.36343(14) 0.5092(3) 0.093(2) Uani 1 1 d .
C28 C 0.31309(8) 0.40105(15) 0.4013(4) 0.223(6) Uani 1 1 d D
H28 H 0.2931 0.3855 0.3996 0.268 Uiso 1 1 calc R
C29 C -0.0253(2) 0.1078(3) 0.2793(5) 0.189(5) Uani 1 1 d .
H29 H -0.0333 0.1192 0.2905 0.227 Uiso 1 1 calc R
C30 C -0.04854(12) 0.35170(13) 0.5026(2) 0.0869(19) Uani 1 1 d .
H30 H -0.0687 0.3415 0.5111 0.104 Uiso 1 1 calc R
C31 C 0.37684(19) 0.4387(2) 0.3204(3) 0.122(3) Uani 1 1 d D
C32 C 0.0744(3) 0.1418(4) 0.6399(4) 0.279(11) Uani 1 1 d D
H32 H 0.0784 0.1306 0.6598 0.335 Uiso 1 1 calc R
C33 C 0.27959(16) 0.40012(18) 0.5557(4) 0.164(4) Uani 1 1 d D
H33 H 0.2983 0.4177 0.5526 0.197 Uiso 1 1 calc R
C34 C 0.1143(2) 0.3408(2) 0.6650(4) 0.113(4) Uani 1 1 d .
C35 C -0.06258(15) 0.37476(14) 0.4455(2) 0.077(2) Uani 1 1 d D
C36 C 0.0679(2) 0.0861(2) 0.4764(3) 0.127(3) Uani 1 1 d D
C37 C 0.39986(10) 0.43771(18) 0.4988(3) 0.181(5) Uani 1 1 d D
H37 H 0.4077 0.4578 0.5068 0.218 Uiso 1 1 calc R
C38 C 0.0875(2) 0.1707(2) 0.6501(6) 0.219(9) Uani 1 1 d D
C39 C 0.01613(18) 0.42836(14) 0.5686(3) 0.107(2) Uani 1 1 d .
H39 H 0.0016 0.4110 0.5825 0.128 Uiso 1 1 calc R
C40 C 0.01331(14) 0.38126(16) 0.4761(3) 0.104(2) Uani 1 1 d .
H40 H 0.0332 0.3911 0.4665 0.125 Uiso 1 1 calc R
C41 C 0.13392(16) 0.05980(13) 0.1319(2) 0.094(2) Uani 1 1 d .
H41 H 0.1227 0.0389 0.1282 0.112 Uiso 1 1 calc R
C42 C 0.2641(2) 0.38950(19) 0.5974(3) 0.150(3) Uani 1 1 d D
H42 H 0.2725 0.4001 0.6226 0.180 Uiso 1 1 calc R
C43 C 0.1165(2) 0.1168(3) 0.5150(4) 0.220(6) Uani 1 1 d D
H43 H 0.1353 0.1191 0.5217 0.264 Uiso 1 1 calc R
C44 C -0.02587(18) 0.34788(14) 0.5269(2) 0.125(2) Uani 1 1 d .
H44 H -0.0306 0.3363 0.5516 0.150 Uiso 1 1 calc R
C45 C 0.35526(19) 0.4872(2) 0.2781(3) 0.289(8) Uani 1 1 d D
H45 H 0.3383 0.4890 0.2834 0.347 Uiso 1 1 calc R
C46 C 0.20056(13) 0.45445(16) 0.7596(2) 0.084(2) Uani 1 1 d .
H46 H 0.1804 0.4448 0.7513 0.101 Uiso 1 1 calc R
C47 C -0.01584(17) 0.11373(17) 0.2392(3) 0.101(3) Uani 1 1 d .
C48 C 0.02540(13) 0.35616(13) 0.5674(3) 0.086(2) Uani 1 1 d .
H48 H 0.0094 0.3554 0.5828 0.103 Uiso 1 1 calc R
C49 C 0.10390(19) 0.3075(2) 0.8438(3) 0.118(3) Uani 1 1 d .
C50 C -0.09703(13) 0.32019(16) 0.3345(3) 0.084(2) Uani 1 1 d .
C51 C -0.0056(2) 0.0505(2) 0.3180(4) 0.134(5) Uani 1 1 d .
C52 C 0.1108(2) 0.1369(2) 0.5201(3) 0.117(3) Uani 1 1 d D
C53 C 0.1809(2) 0.1071(2) 0.1206(3) 0.140(3) Uani 1 1 d .
H53 H 0.1713 0.1172 0.1312 0.168 Uiso 1 1 calc R
C54 C 0.32417(19) 0.41533(18) 0.4374(3) 0.153(4) Uani 1 1 d D
C55 C 0.11978(18) 0.2154(3) 0.6838(4) 0.225(7) Uani 1 1 d D
H55 H 0.1323 0.2246 0.7072 0.270 Uiso 1 1 calc R
C56 C 0.1380(3) 0.1572(2) 0.5491(4) 0.155(5) Uani 1 1 d D
H56 H 0.1518 0.1534 0.5631 0.186 Uiso 1 1 calc R
C57 C -0.00250(14) 0.09986(19) 0.2241(3) 0.125(3) Uani 1 1 d .
H57 H 0.0048 0.1030 0.1961 0.150 Uiso 1 1 calc R
C58 C 0.0911(2) 0.3439(2) 0.5959(4) 0.198(5) Uani 1 1 d D
H58 H 0.1034 0.3377 0.5826 0.238 Uiso 1 1 calc R
C59 C 0.04917(16) 0.35335(13) 0.5905(3) 0.090(2) Uani 1 1 d D
C60 C 0.4361(2) 0.4539(3) 0.4370(4) 0.154(5) Uani 1 1 d .
C61 C 0.04632(17) 0.0730(3) 0.6231(3) 0.263(7) Uani 1 1 d D
H61 H 0.0570 0.0767 0.6487 0.316 Uiso 1 1 calc R
C62 C 0.3976(3) 0.5038(2) 0.2407(4) 0.295(9) Uani 1 1 d D
H62 H 0.4125 0.5154 0.2208 0.354 Uiso 1 1 calc R
C63 C -0.13134(17) 0.36783(16) 0.5279(3) 0.091(2) Uani 1 1 d .
C64 C 0.1041(3) 0.1833(4) 0.6806(4) 0.448(18) Uani 1 1 d D
H64 H 0.1065 0.1719 0.7019 0.537 Uiso 1 1 calc R
C65 C 0.39534(14) 0.4025(3) 0.4622(4) 0.273(8) Uani 1 1 d D
H65 H 0.4021 0.3968 0.4382 0.327 Uiso 1 1 calc R
C66 C 0.3351(4) 0.3631(3) 0.5315(5) 0.351(16) Uani 1 1 d D
H66 H 0.3210 0.3458 0.5171 0.422 Uiso 1 1 calc R
C67 C -0.09813(12) 0.28768(15) 0.2863(2) 0.085(2) Uani 1 1 d .
H67 H -0.0818 0.2894 0.3017 0.102 Uiso 1 1 calc R
C68 C 0.0728(2) 0.3511(2) 0.5722(3) 0.183(4) Uani 1 1 d D
H68 H 0.0764 0.3545 0.5429 0.220 Uiso 1 1 calc R
C69 C 0.1366(3) 0.2632(3) 0.6699(5) 0.233(12) Uani 1 1 d D
C70 C -0.0248(2) 0.0860(2) 0.3076(3) 0.162(4) Uani 1 1 d .
H70 H -0.0338 0.0814 0.3345 0.194 Uiso 1 1 calc R
C71 C 0.10096(18) 0.2197(2) 0.6259(3) 0.161(4) Uani 1 1 d D
H71 H 0.0998 0.2327 0.6061 0.193 Uiso 1 1 calc R
C72 C 0.02932(16) 0.0849(2) 0.5674(4) 0.281(9) Uani 1 1 d D
H72 H 0.0271 0.0984 0.5501 0.337 Uiso 1 1 calc R
C73 C 0.0000 0.0000 0.5649(6) 0.158(8) Uani 1 3 d SD
C74 C 0.2273(3) 0.3514(3) 0.5686(5) 0.330(13) Uani 1 1 d D
H74 H 0.2086 0.3339 0.5722 0.396 Uiso 1 1 calc R
C75 C 0.0894(2) 0.2773(2) 0.8568(4) 0.164(4) Uani 1 1 d .
H75 H 0.0922 0.2632 0.8418 0.197 Uiso 1 1 calc R
C76 C 0.3783(3) 0.4635(2) 0.2956(3) 0.150(4) Uani 1 1 d D
C77 C -0.10479(19) 0.39411(16) 0.5260(2) 0.110(2) Uani 1 1 d .
H77 H -0.1009 0.4107 0.5429 0.132 Uiso 1 1 calc R
C78 C -0.00926(17) 0.0725(2) 0.2906(3) 0.113(3) Uani 1 1 d .
C79 C 0.00086(14) 0.07819(14) 0.2538(3) 0.099(2) Uani 1 1 d .
H79 H 0.0111 0.0687 0.2437 0.119 Uiso 1 1 calc R
C80 C -0.08804(12) 0.37071(13) 0.47514(19) 0.0586(16) Uani 1 1 d D
C81 C 0.37098(12) 0.41052(18) 0.2937(3) 0.124(3) Uani 1 1 d D
C82 C 0.03107(16) 0.0424(2) 0.6072(4) 0.174(4) Uani 1 1 d D
H82 H 0.0319 0.0271 0.6221 0.209 Uiso 1 1 calc R
C83 C -0.08446(13) 0.36338(13) 0.3733(3) 0.094(2) Uani 1 1 d .
H83 H -0.0829 0.3823 0.3740 0.113 Uiso 1 1 calc R
C84 C 0.06531(18) 0.4675(2) 0.5625(4) 0.163(4) Uani 1 1 d .
H84 H 0.0853 0.4771 0.5718 0.195 Uiso 1 1 calc R
C85 C 0.0438(2) 0.0570(3) 0.4472(4) 0.150(4) Uani 1 1 d .
C86 C 0.09740(14) 0.32555(14) 0.8639(3) 0.090(2) Uani 1 1 d .
H86 H 0.1051 0.3451 0.8534 0.107 Uiso 1 1 calc R
C87 C -0.01692(15) 0.13604(17) 0.2117(2) 0.107(2) Uani 1 1 d .
H87 H -0.0063 0.1419 0.1860 0.128 Uiso 1 1 calc R
C88 C 0.07073(17) 0.35129(13) 0.6588(2) 0.095(2) Uani 1 1 d D
H88 H 0.0714 0.3532 0.6885 0.114 Uiso 1 1 calc R
C89 C 0.3986(2) 0.4818(3) 0.2656(4) 0.242(7) Uani 1 1 d D
H89 H 0.4153 0.4792 0.2614 0.290 Uiso 1 1 calc R
C90 C 0.0895(3) 0.0859(3) 0.4961(3) 0.187(5) Uani 1 1 d D
H90 H 0.0897 0.0679 0.4995 0.224 Uiso 1 1 calc R
C91 C 0.3723(3) 0.3751(3) 0.4807(5) 0.407(16) Uani 1 1 d D
H91 H 0.3651 0.3553 0.4715 0.488 Uiso 1 1 calc R
C92 C 0.36001(17) 0.43098(16) 0.3639(3) 0.133(3) Uani 1 1 d D
C93 C 0.2183(3) 0.3560(4) 0.6363(4) 0.277(14) Uani 1 1 d D
C94 C 0.2384(2) 0.3579(2) 0.5268(6) 0.355(13) Uani 1 1 d D
H94 H 0.2276 0.3453 0.5040 0.426 Uiso 1 1 calc R
C95 C 0.3326(2) 0.4101(2) 0.3643(3) 0.231(6) Uani 1 1 d D
H95 H 0.3245 0.3998 0.3388 0.277 Uiso 1 1 calc R
C96 C 0.3538(2) 0.4385(2) 0.4405(4) 0.298(9) Uani 1 1 d D
H96 H 0.3617 0.4487 0.4662 0.358 Uiso 1 1 calc R
C97 C 0.3867(2) 0.3966(3) 0.3146(3) 0.227(5) Uani 1 1 d D
H97 H 0.3948 0.4029 0.3419 0.273 Uiso 1 1 calc R
C98 C 0.06448(19) 0.1096(3) 0.4786(3) 0.154(4) Uani 1 1 d D
H98 H 0.0476 0.1102 0.4689 0.185 Uiso 1 1 calc R
C99 C 0.0907(2) 0.34621(18) 0.6396(3) 0.116(3) Uani 1 1 d D
C100 C 0.2833(3) 0.3928(4) 0.4907(6) 0.39(2) Uani 1 1 d D
H100 H 0.2766 0.4045 0.4766 0.470 Uiso 1 1 calc R
C101 C 0.18158(19) 0.06280(15) 0.1061(2) 0.123(3) Uani 1 1 d .
H101 H 0.1720 0.0418 0.1067 0.147 Uiso 1 1 calc R
C102 C 0.36193(17) 0.3980(3) 0.2548(4) 0.301(9) Uani 1 1 d D
H102 H 0.3516 0.4051 0.2384 0.361 Uiso 1 1 calc R
C103 C 0.36348(18) 0.3855(3) 0.5161(4) 0.173(5) Uani 1 1 d D
C104 C 0.3721(3) 0.4463(2) 0.4020(4) 0.323(11) Uani 1 1 d D
H104 H 0.3921 0.4618 0.4028 0.387 Uiso 1 1 calc R
C105 C 0.3898(3) 0.3732(3) 0.2932(4) 0.299(10) Uani 1 1 d D
H105 H 0.3994 0.3643 0.3073 0.358 Uiso 1 1 calc R
C106 C 0.3659(2) 0.3767(2) 0.2367(4) 0.229(7) Uani 1 1 d D
H106 H 0.3580 0.3708 0.2093 0.275 Uiso 1 1 calc R
C107 C 0.3788(2) 0.3638(3) 0.2519(4) 0.238(9) Uani 1 1 d D
C108 C 0.3719(2) 0.5068(2) 0.2483(3) 0.154(4) Uani 1 1 d D
C109 C 0.3547(3) 0.4650(2) 0.3041(3) 0.243(7) Uani 1 1 d D
H109 H 0.3398 0.4533 0.3240 0.292 Uiso 1 1 calc R
C110 C 0.08367(16) 0.1854(2) 0.6209(3) 0.144(3) Uani 1 1 d D
H110 H 0.0710 0.1759 0.5977 0.172 Uiso 1 1 calc R
C111 C 0.4109(2) 0.4311(2) 0.4634(3) 0.127(4) Uani 1 1 d D
C112 C 0.0156(2) 0.0563(3) 0.5541(4) 0.247(7) Uani 1 1 d D
H112 H 0.0048 0.0519 0.5286 0.297 Uiso 1 1 calc R
C113 C 0.04639(19) 0.0966(4) 0.6037(3) 0.187(7) Uani 1 1 d D
C114 C 0.2114(2) 0.12346(17) 0.1073(3) 0.151(3) Uani 1 1 d .
H114 H 0.2219 0.1445 0.1081 0.182 Uiso 1 1 calc R
C115 C -0.11334(16) 0.34565(13) 0.4776(2) 0.0903(19) Uani 1 1 d .
H115 H -0.1164 0.3290 0.4616 0.108 Uiso 1 1 calc R
C116 C 0.0915(3) 0.1356(2) 0.4987(4) 0.157(4) Uani 1 1 d D
H116 H 0.0933 0.1543 0.4931 0.189 Uiso 1 1 calc R
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'
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
O3 Zn1 O4 103.92(18) . .
O3 Zn1 O1 103.8(2) . .
O4 Zn1 O1 103.27(19) . .
O3 Zn1 O14 116.26(19) . .
O4 Zn1 O14 113.48(17) . .
O1 Zn1 O14 114.64(19) . .
O3 Zn1 Zn4 120.57(13) . .
O4 Zn1 Zn4 79.95(13) . .
O1 Zn1 Zn4 133.63(15) . .
O14 Zn1 Zn4 34.43(12) . .
O3 Zn1 Zn5 134.01(14) . .
O4 Zn1 Zn5 120.31(13) . .
O1 Zn1 Zn5 79.09(15) . .
O14 Zn1 Zn5 35.89(13) . .
Zn4 Zn1 Zn5 61.06(3) . .
O3 Zn1 Zn3 79.57(13) . .
O4 Zn1 Zn3 134.56(13) . .
O1 Zn1 Zn3 120.13(15) . .
O14 Zn1 Zn3 37.53(12) . .
Zn4 Zn1 Zn3 61.07(3) . .
Zn5 Zn1 Zn3 61.14(3) . .
O16 Zn2 O2 115.53(15) . .
O16 Zn2 O2 115.53(15) . 2
O2 Zn2 O2 102.79(18) . 2
O16 Zn2 O2 115.53(15) . 3
O2 Zn2 O2 102.79(18) . 3
O2 Zn2 O2 102.78(18) 2 3
O16 Zn2 Zn6 36.21(2) . 2
O2 Zn2 Zn6 134.53(15) . 2
O2 Zn2 Zn6 79.95(15) 2 2
O2 Zn2 Zn6 121.11(14) 3 2
O16 Zn2 Zn6 36.21(2) . .
O2 Zn2 Zn6 79.95(15) . .
O2 Zn2 Zn6 121.11(14) 2 .
O2 Zn2 Zn6 134.52(15) 3 .
Zn6 Zn2 Zn6 61.54(4) 2 .
O16 Zn2 Zn6 36.21(2) . 3
O2 Zn2 Zn6 121.11(14) . 3
O2 Zn2 Zn6 134.52(15) 2 3
O2 Zn2 Zn6 79.95(15) 3 3
Zn6 Zn2 Zn6 61.54(4) 2 3
Zn6 Zn2 Zn6 61.54(4) . 3
O7 Zn3 O9 104.3(3) . .
O7 Zn3 O12 105.5(3) . .
O9 Zn3 O12 124.5(3) . .
O7 Zn3 O14 108.1(2) . .
O9 Zn3 O14 105.2(3) . .
O12 Zn3 O14 108.4(2) . .
O7 Zn3 Zn1 121.5(2) . .
O9 Zn3 Zn1 126.7(3) . .
O12 Zn3 Zn1 70.0(2) . .
O14 Zn3 Zn1 38.43(11) . .
O10 Zn4 O18 105.8(4) . .
O10 Zn4 O14 108.4(3) . .
O18 Zn4 O14 106.4(3) . .
O10 Zn4 O5 102.4(3) . .
O18 Zn4 O5 124.2(3) . .
O14 Zn4 O5 108.69(19) . .
O10 Zn4 Zn1 120.7(3) . .
O18 Zn4 Zn1 126.8(3) . .
O14 Zn4 Zn1 37.57(11) . .
O5 Zn4 Zn1 71.32(16) . .
O15 Zn5 O8 103.4(4) . .
O15 Zn5 O14 112.1(3) . .
O8 Zn5 O14 100.3(4) . .
O15 Zn5 O13 106.0(4) . .
O8 Zn5 O13 124.6(4) . .
O14 Zn5 O13 110.3(3) . .
O15 Zn5 Zn1 122.9(3) . .
O8 Zn5 Zn1 124.8(3) . .
O14 Zn5 Zn1 38.02(11) . .
O13 Zn5 Zn1 72.3(2) . .
O6 Zn6 O17 99.1(3) . 2
O6 Zn6 O11 109.0(3) . .
O17 Zn6 O11 123.4(3) 2 .
O6 Zn6 O16 112.9(2) . .
O17 Zn6 O16 107.6(3) 2 .
O11 Zn6 O16 105.0(3) . .
O6 Zn6 Zn2 124.65(18) . .
O17 Zn6 Zn2 128.4(2) 2 .
O11 Zn6 Zn2 70.3(2) . .
O16 Zn6 Zn2 34.7(2) . .
C34 O1 Zn1 117.6(7) . .
C51 O2 Zn2 122.8(7) . .
C20 O3 Zn1 124.0(6) . .
C24 O4 Zn1 121.0(5) . .
C24 O5 Zn4 135.4(6) . .
C85 O6 Zn6 121.4(8) . .
C60 O7 Zn3 130.3(9) 5 .
C93 O8 Zn5 132.9(11) . .
C69 O9 Zn3 128.1(9) . .
C93 O10 Zn4 133.9(10) . .
C51 O11 Zn6 135.5(9) . .
C20 O12 Zn3 137.2(8) . .
C34 O13 Zn5 128.3(9) . .
Zn4 O14 Zn5 115.0(2) . .
Zn4 O14 Zn3 112.4(2) . .
Zn5 O14 Zn3 110.5(2) . .
Zn4 O14 Zn1 107.99(19) . .
Zn5 O14 Zn1 106.1(2) . .
Zn3 O14 Zn1 104.04(19) . .
C69 O15 Zn5 132.5(13) . .
Zn2 O16 Zn6 109.1(2) . 2
Zn2 O16 Zn6 109.1(2) . .
Zn6 O16 Zn6 109.8(2) 2 .
Zn2 O16 Zn6 109.1(2) . 3
Zn6 O16 Zn6 109.8(2) 2 3
Zn6 O16 Zn6 109.8(2) . 3
C85 O17 Zn6 122.0(8) . 3
C60 O18 Zn4 131.2(8) 5 .
C41 N1 C9 113.2(7) . .
C87 N2 C63 115.7(7) . 8_554
C48 N3 C27 117.5(7) . .
C67 N4 C50 115.9(6) . .
C32 N5 C113 136.4(17) . .
C56 N6 C108 107.5(14) 9_554 .
C56 N6 C52 53.1(11) 9_554 9_554
C108 N6 C52 159.5(8) . 9_554
C100 N7 C54 150.0(17) . .
C66 N8 C107 113.4(12) 9_554 .
O19 C1 C4 107.3(6) . .
O19 C1 C4 107.3(6) . 3
C4 C1 C4 111.6(5) . 3
O19 C1 C4 107.3(6) . 2
C4 C1 C4 111.6(5) . 2
C4 C1 C4 111.6(5) 3 2
C94 C2 C100 137.1(17) . .
C94 C2 C33 120.8(13) . .
C100 C2 C33 101.2(12) . .
C9 C3 C21 114.9(6) . .
C21 C4 C14 119.5(7) . .
C21 C4 C1 119.0(8) . .
C14 C4 C1 121.5(7) . .
C59 C5 C88 117.8(7) . .
C74 C6 C42 123.9(13) . .
C74 C6 C93 116.7(10) . .
C42 C6 C93 118.3(10) . .
C101 C7 C53 117.7(7) . .
C101 C7 C41 123.7(7) . .
C53 C7 C41 118.3(7) . .
C103 C8 C37 126.0(10) . .
C16 C9 C3 122.8(7) . .
C16 C9 N1 114.6(7) . .
C3 C9 N1 122.6(7) . .
C112 C10 C82 118.4(11) . .
C112 C10 C73 136.9(13) . .
C82 C10 C73 104.6(11) . .
C39 C11 C84 120.1(8) . .
C39 C11 C67 122.3(8) . 6_455
C84 C11 C67 117.2(8) . 6_455
C46 C12 C114 117.6(8) . 9
C46 C12 C24 123.3(8) . .
C114 C12 C24 118.8(7) 9 .
C30 C13 C23 118.6(7) . .
C30 C13 C35 120.9(6) . .
C23 C13 C35 120.5(7) . .
C4 C14 C16 124.6(7) . .
C26 C15 C83 117.2(6) . .
C26 C15 C35 126.3(7) . .
C83 C15 C35 116.4(6) . .
C9 C16 C14 115.9(7) . .
C50 C17 C26 119.6(7) . .
C55 C18 C71 125.9(11) . .
C55 C18 C69 114.3(10) . .
C71 C18 C69 119.8(10) . .
C80 C19 C77 123.6(6) . .
O12 C20 O3 127.7(10) . .
O12 C20 C49 115.0(10) . .
O3 C20 C49 117.1(9) . .
C4 C21 C3 121.9(7) . .
C50 C22 C83 120.4(7) . .
C13 C23 C40 126.9(6) . .
O4 C24 O5 130.9(8) . .
O4 C24 C12 112.5(7) . .
O5 C24 C12 116.5(8) . .
C63 C25 C115 118.3(6) . .
C15 C26 C17 120.2(6) . .
C40 C27 N3 112.8(7) . .
C40 C27 C44 128.5(8) . .
N3 C27 C44 118.7(7) . .
C54 C28 C95 118.3(7) . .
C47 C29 C70 127.9(11) . .
C13 C30 C44 120.2(6) . .
O21 C31 C76 104.8(9) . .
O21 C31 C92 102.4(9) . .
C76 C31 C92 117.8(8) . .
O21 C31 C81 99.3(9) . .
C76 C31 C81 114.9(8) . .
C92 C31 C81 114.2(7) . .
N5 C32 C38 135(2) . .
C2 C33 C42 113.8(8) . .
O13 C34 O1 139.4(12) . .
O13 C34 C99 112.5(10) . .
O1 C34 C99 106.6(9) . .
O22 C35 C13 112.0(7) . .
O22 C35 C15 111.5(8) . .
C13 C35 C15 109.6(5) . .
O22 C35 C80 102.5(7) . .
C13 C35 C80 110.7(6) . .
C15 C35 C80 110.4(5) . .
C90 C36 C98 120.0(11) . .
C90 C36 C85 121.5(11) . .
C98 C36 C85 118.5(11) . .
C111 C37 C8 121.4(10) . .
C64 C38 C110 121.7(12) . .
C64 C38 C32 127.2(18) . .
C110 C38 C32 110.6(18) . .
C11 C39 C86 121.7(7) . 8_554
C27 C40 C23 111.3(7) . .
N1 C41 C7 121.0(7) . .
C6 C42 C33 116.6(8) . .
C52 C43 C90 115.3(10) . .
C27 C44 C30 114.4(7) . .
C108 C45 C109 140.9(12) . .
C12 C46 C101 123.0(7) . 9
C57 C47 C29 117.0(10) . .
C57 C47 C87 116.9(10) . .
C29 C47 C87 126.0(10) . .
N3 C48 C59 121.3(7) . .
C86 C49 C75 117.7(10) . .
C86 C49 C20 122.9(9) . .
C75 C49 C20 118.8(9) . .
C22 C50 C17 121.5(8) . .
C22 C50 N4 118.4(7) . .
C17 C50 N4 120.1(7) . .
O11 C51 O2 127.7(12) . .
O11 C51 C78 116.3(12) . .
O2 C51 C78 115.1(10) . .
C116 C52 C43 115.6(10) . .
C116 C52 C56 145.8(11) . .
C43 C52 C56 97.3(11) . .
C116 C52 N6 116.5(10) . 5
C43 C52 N6 125.9(11) . 5
C56 C52 N6 29.3(4) . 5
C7 C53 C114 119.2(7) . .
C28 C54 C96 121.4(10) . .
C28 C54 N7 107.3(8) . .
C96 C54 N7 129.9(10) . .
C18 C55 C64 122.4(13) . .
N6 C56 C52 97.6(14) 5 .
C47 C57 C79 117.3(8) . .
C99 C58 C68 118.1(11) . .
C68 C59 C5 116.9(7) . .
C68 C59 C48 126.6(9) . .
C5 C59 C48 116.5(8) . .
O7 C60 O18 125.2(10) 9_554 9_554
O7 C60 C111 121.1(12) 9_554 .
O18 C60 C111 111.3(11) 9_554 .
C113 C61 C82 125.0(12) . .
C89 C62 C108 113.9(11) . .
C25 C63 C77 122.7(7) . .
C25 C63 N2 119.4(7) . 6_455
C77 C63 N2 117.8(7) . 6_455
C38 C64 C55 120.2(14) . .
C111 C65 C91 148.7(16) . .
N8 C66 C103 106.2(15) 5 .
N4 C67 C11 122.2(7) . 8_554
C58 C68 C59 122.3(10) . .
O15 C69 O9 124.1(15) . .
O15 C69 C18 126.3(16) . .
O9 C69 C18 104.9(11) . .
C78 C70 C29 112.7(10) . .
C18 C71 C110 113.8(7) . .
C112 C72 C113 127.5(13) . .
O20 C73 C10 96.9(8) . 2
O20 C73 C10 96.9(8) . 3
C10 C73 C10 118.6(3) 2 3
O20 C73 C10 96.9(8) . .
C10 C73 C10 118.6(3) 2 .
C10 C73 C10 118.6(3) 3 .
C6 C74 C94 127.6(14) . .
C49 C75 C84 118.6(9) . 6_455
C109 C76 C89 121.5(10) . .
C109 C76 C31 107.8(12) . .
C89 C76 C31 130.6(12) . .
C63 C77 C19 115.5(7) . .
C79 C78 C70 121.1(10) . .
C79 C78 C51 120.8(10) . .
C70 C78 C51 118.1(10) . .
C78 C79 C57 123.6(8) . .
C115 C80 C19 120.1(6) . .
C115 C80 C35 122.3(6) . .
C19 C80 C35 117.5(6) . .
C102 C81 C97 108.2(9) . .
C102 C81 C31 141.9(10) . .
C97 C81 C31 108.1(8) . .
C10 C82 C61 118.1(10) . .
C15 C83 C22 120.8(6) . .
C11 C84 C75 117.8(8) . 8_554
O6 C85 O17 139.0(13) . .
O6 C85 C36 110.7(10) . .
O17 C85 C36 109.8(9) . .
C49 C86 C39 123.8(7) . 6_455
N2 C87 C47 117.6(8) . .
C99 C88 C5 122.2(8) . .
C76 C89 C62 127.9(12) . .
C36 C90 C43 120.0(10) . .
C103 C91 C65 102.2(12) . .
C95 C92 C104 117.3(10) . .
C95 C92 C31 117.5(9) . .
C104 C92 C31 125.1(8) . .
O10 C93 O8 120.1(14) . .
O10 C93 C6 126.1(14) . .
O8 C93 C6 113.9(12) . .
C2 C94 C74 117.4(13) . .
C92 C95 C28 125.0(9) . .
C54 C96 C104 117.1(11) . .
C105 C97 C81 120.6(9) . .
C36 C98 C116 110.6(8) . .
C88 C99 C58 121.1(10) . .
C88 C99 C34 122.8(9) . .
C58 C99 C34 116.1(9) . .
N7 C100 C2 159(2) . .
C7 C101 C46 122.3(6) . 5_554
C106 C102 C81 128.2(12) . .
C8 C103 C91 119.5(11) . .
C8 C103 C66 126.8(13) . .
C91 C103 C66 110.9(13) . .
C92 C104 C96 120.9(10) . .
C107 C105 C97 121.5(11) . .
C107 C106 C102 128.0(15) . .
C106 C107 C105 113.6(13) . .
C106 C107 N8 114.3(11) . .
C105 C107 N8 128.1(12) . .
C45 C108 C62 108.7(11) . .
C45 C108 N6 142.0(11) . .
C62 C108 N6 109.0(10) . .
C76 C109 C45 107.1(12) . .
C38 C110 C71 116.0(10) . .
C65 C111 C37 102.2(13) . .
C65 C111 C60 133.4(12) . .
C37 C111 C60 124.3(9) . .
C10 C112 C72 125.8(14) . .
C61 C113 C72 105.3(13) . .
C61 C113 N5 130.4(10) . .
C72 C113 N5 124.3(12) . .
C53 C114 C12 119.8(7) . 5_554
C80 C115 C25 119.6(5) . .
C52 C116 C98 132.3(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.921(5) .
Zn1 O4 1.944(4) .
Zn1 O1 1.975(5) .
Zn1 O14 2.010(4) .
Zn1 Zn4 3.1358(11) .
Zn1 Zn5 3.1362(13) .
Zn1 Zn3 3.1378(10) .
Zn2 O16 1.887(8) .
Zn2 O2 1.932(5) .
Zn2 O2 1.932(5) 2
Zn2 O2 1.932(5) 3
Zn2 Zn6 3.1329(15) 2
Zn2 Zn6 3.1329(15) .
Zn2 Zn6 3.1329(15) 3
Zn3 O7 1.786(6) .
Zn3 O9 1.946(7) .
Zn3 O12 1.949(7) .
Zn3 O14 1.970(4) .
Zn4 O10 1.770(7) .
Zn4 O18 1.821(8) .
Zn4 O14 1.864(4) .
Zn4 O5 1.903(6) .
Zn5 O15 1.833(7) .
Zn5 O8 1.889(8) .
Zn5 O14 1.914(4) .
Zn5 O13 1.933(7) .
Zn6 O6 1.874(6) .
Zn6 O17 1.912(7) 2
Zn6 O11 1.946(7) .
Zn6 O16 1.959(3) .
O1 C34 1.179(10) .
O2 C51 1.230(12) .
O3 C20 1.196(9) .
O4 C24 1.199(7) .
O5 C24 1.222(7) .
O6 C85 1.200(9) .
O7 C60 1.198(12) 5
O8 C93 1.281(14) .
O9 C69 1.418(15) .
O10 C93 1.202(13) .
O11 C51 1.188(11) .
O12 C20 1.188(8) .
O13 C34 1.169(9) .
O15 C69 1.106(16) .
O16 Zn6 1.959(3) 2
O16 Zn6 1.959(3) 3
O17 C85 1.272(9) .
O17 Zn6 1.912(7) 3
O18 C60 1.323(12) 5
O19 C1 1.019(13) .
O20 C73 1.019(18) .
O21 C31 1.121(8) .
O22 C35 1.149(7) .
N1 C41 1.211(6) .
N1 C9 1.473(7) .
N2 C87 1.273(7) .
N2 C63 1.452(8) 8_554
N3 C48 1.259(7) .
N3 C27 1.430(8) .
N4 C67 1.216(6) .
N4 C50 1.455(8) .
N5 C32 1.010(11) .
N5 C113 1.526(15) .
N6 C56 0.966(8) 9_554
N6 C108 1.636(12) .
N6 C52 1.954(13) 9_554
N7 C100 1.039(14) .
N7 C54 1.555(11) .
N8 C66 1.109(12) 9_554
N8 C107 1.563(12) .
C1 C4 1.522(7) .
C1 C4 1.522(7) 3
C1 C4 1.522(7) 2
C2 C94 1.280(12) .
C2 C100 1.321(16) .
C2 C33 1.436(12) .
C3 C9 1.434(7) .
C3 C21 1.498(7) .
C4 C21 1.229(8) .
C4 C14 1.390(8) .
C5 C59 1.444(8) .
C5 C88 1.447(7) .
C6 C74 1.094(19) .
C6 C42 1.349(10) .
C6 C93 1.530(13) .
C7 C101 1.385(7) .
C7 C53 1.389(8) .
C7 C41 1.503(7) .
C8 C103 1.342(10) .
C8 C37 1.440(8) .
C9 C16 1.318(8) .
C10 C112 1.160(10) .
C10 C82 1.341(10) .
C10 C73 1.680(8) .
C11 C39 1.313(7) .
C11 C84 1.404(9) .
C11 C67 1.471(8) 6_455
C12 C46 1.250(7) .
C12 C114 1.506(9) 9
C12 C24 1.559(9) .
C13 C30 1.338(7) .
C13 C23 1.402(7) .
C13 C35 1.516(8) .
C14 C16 1.398(7) .
C15 C26 1.341(6) .
C15 C83 1.422(8) .
C15 C35 1.523(8) .
C17 C50 1.368(8) .
C17 C26 1.457(7) .
C18 C55 1.069(15) .
C18 C71 1.344(9) .
C18 C69 1.567(12) .
C19 C80 1.359(7) .
C19 C77 1.408(7) .
C20 C49 1.471(11) .
C22 C50 1.286(7) .
C22 C83 1.428(8) .
C23 C40 1.456(7) .
C25 C63 1.358(7) .
C25 C115 1.464(7) .
C27 C40 1.327(8) .
C27 C44 1.450(8) .
C28 C54 1.335(11) .
C28 C95 1.476(10) .
C29 C47 1.348(12) .
C29 C70 1.465(11) .
C30 C44 1.507(7) .
C31 C76 1.487(11) .
C31 C92 1.579(10) .
C31 C81 1.588(10) .
C32 C38 1.349(14) .
C33 C42 1.509(10) .
C34 C99 1.612(13) .
C35 C80 1.556(8) .
C36 C90 1.293(9) .
C36 C98 1.327(8) .
C36 C85 1.684(13) .
C37 C111 1.385(11) .
C38 C64 1.248(19) .
C38 C110 1.281(15) .
C39 C86 1.472(8) 8_554
C43 C52 1.238(10) .
C43 C90 1.634(10) .
C45 C108 1.345(11) .
C45 C109 1.414(12) .
C46 C101 1.448(7) 9
C47 C57 1.320(8) .
C47 C87 1.480(9) .
C48 C59 1.510(8) .
C49 C86 1.314(8) .
C49 C75 1.425(10) .
C51 C78 1.532(13) .
C52 C116 1.189(9) .
C52 C56 1.576(12) .
C52 N6 1.954(13) 5
C53 C114 1.444(8) .
C54 C96 1.412(10) .
C55 C64 1.454(16) .
C56 N6 0.966(8) 5
C57 C79 1.550(9) .
C58 C99 1.398(11) .
C58 C68 1.408(9) .
C59 C68 1.420(8) .
C60 O7 1.198(11) 9_554
C60 O18 1.323(12) 9_554
C60 C111 1.512(14) .
C61 C113 1.378(13) .
C61 C82 1.469(10) .
C62 C89 1.419(12) .
C62 C108 1.444(12) .
C63 C77 1.379(7) .
C63 N2 1.452(8) 6_455
C65 C111 1.294(11) .
C65 C91 1.454(14) .
C66 N8 1.109(12) 5
C66 C103 1.437(14) .
C67 C11 1.471(8) 8_554
C70 C78 1.417(10) .
C71 C110 1.556(10) .
C72 C112 1.357(11) .
C72 C113 1.399(12) .
C73 C10 1.680(8) 2
C73 C10 1.680(8) 3
C74 C94 1.425(16) .
C75 C84 1.556(10) 6_455
C76 C109 1.301(11) .
C76 C89 1.392(11) .
C78 C79 1.259(9) .
C80 C115 1.316(6) .
C81 C102 1.372(12) .
C81 C97 1.495(11) .
C84 C75 1.555(10) 8_554
C86 C39 1.472(8) 6_455
C88 C99 1.345(8) .
C91 C103 1.427(14) .
C92 C95 1.292(9) .
C92 C104 1.417(11) .
C96 C104 1.481(12) .
C97 C105 1.475(11) .
C98 C116 1.525(10) .
C101 C46 1.448(7) 5_554
C102 C106 1.353(12) .
C105 C107 1.423(13) .
C106 C107 1.262(12) .
C114 C12 1.505(9) 5_554
