#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:09:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179525 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/22/4342230.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_4342230
loop_
_publ_author_name
'He, Xue-Li'
'Liu, Yun-Ping'
'Gong, Kai-Ning'
'Han, Zhan-Gang'
'Zhai, Xue-Liang'
_publ_section_title
;
 Copper-Organic Cationic Ring with an Inserted Arsenic-Vanadium
 Polyanionic Cluster for Efficient Catalytic Cr(VI) Reduction Using Formic
 Acid.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1215
_journal_page_last               1217
_journal_paper_doi               10.1021/ic5030444
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C120 H120 As16 Cd4 N20 O88 V28'
_chemical_formula_weight         6325.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.882(18)
_cell_angle_beta                 90.229(12)
_cell_angle_gamma                107.872(12)
_cell_formula_units_Z            2
_cell_length_a                   15.700(13)
_cell_length_b                   25.45(2)
_cell_length_c                   25.65(2)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.51
_cell_volume                     9623(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46811
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    4.541
_exptl_absorpt_correction_T_max  0.506
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6096
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.302
_refine_diff_density_min         -2.439
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2523
_refine_ls_number_reflns         33257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0591P)²+29.7699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                24397
_reflns_number_total             33257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5030444_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342229--4342230.cif.
;
_cod_original_cell_volume        9626(14)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4342230
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
V1 V 1.15902(8) 0.33920(5) 0.26058(5) 0.0312(3) Uani 1 1 d .
V2 V 1.10714(8) 0.24735(5) 0.32451(5) 0.0314(3) Uani 1 1 d .
V3 V 0.87946(8) 0.18131(5) 0.15977(5) 0.0312(3) Uani 1 1 d .
V4 V 1.06860(8) 0.33517(5) 0.39091(5) 0.0303(3) Uani 1 1 d .
V5 V 0.92976(8) 0.18884(5) 0.36518(5) 0.0300(3) Uani 1 1 d .
V6 V 0.76663(8) 0.14007(5) 0.25267(5) 0.0323(3) Uani 1 1 d .
V7 V 1.00718(9) 0.29655(5) 0.14398(5) 0.0328(3) Uani 1 1 d .
V8 V 1.06914(8) 0.40353(5) 0.20424(5) 0.0305(3) Uani 1 1 d .
V9 V 0.73864(8) 0.18606(5) 0.35319(5) 0.0326(3) Uani 1 1 d .
V10 V 0.64371(8) 0.24075(5) 0.28633(5) 0.0334(3) Uani 1 1 d .
V11 V 0.92732(8) 0.39654(5) 0.38544(4) 0.0284(3) Uani 1 1 d .
V12 V 0.87689(8) 0.39288(5) 0.18210(5) 0.0316(3) Uani 1 1 d .
V13 V 0.69784(8) 0.32294(5) 0.21157(5) 0.0332(3) Uani 1 1 d .
V14 V 0.77449(8) 0.38877(5) 0.30805(5) 0.0280(3) Uani 1 1 d .
V15 V 0.81990(8) 0.66076(5) 0.23943(5) 0.0313(3) Uani 1 1 d .
V16 V 0.85967(8) 0.75262(5) 0.17548(5) 0.0310(3) Uani 1 1 d .
V17 V 0.73351(8) 0.66493(5) 0.10909(5) 0.0296(3) Uani 1 1 d .
V18 V 0.66571(8) 0.59648(5) 0.29571(5) 0.0303(3) Uani 1 1 d .
V19 V 0.53072(8) 0.60345(5) 0.11452(4) 0.0283(3) Uani 1 1 d .
V20 V 0.71063(8) 0.70340(5) 0.35596(5) 0.0322(3) Uani 1 1 d .
V21 V 0.48416(8) 0.60713(5) 0.31789(5) 0.0313(3) Uani 1 1 d .
V22 V 0.74087(8) 0.81118(5) 0.13472(5) 0.0302(3) Uani 1 1 d .
V23 V 0.55265(8) 0.81396(5) 0.14681(5) 0.0325(3) Uani 1 1 d .
V24 V 0.62650(8) 0.86000(5) 0.24721(5) 0.0321(3) Uani 1 1 d .
V25 V 0.69823(8) 0.81874(5) 0.34025(5) 0.0312(3) Uani 1 1 d .
V26 V 0.38568(8) 0.61124(5) 0.19196(4) 0.0279(3) Uani 1 1 d .
V27 V 0.37499(8) 0.67707(5) 0.28848(5) 0.0334(3) Uani 1 1 d .
V28 V 0.40311(8) 0.75923(5) 0.21369(5) 0.0334(3) Uani 1 1 d .
As1 As 0.88884(5) 0.78599(3) 0.31048(3) 0.03537(18) Uani 1 1 d .
As2 As 0.84019(5) 0.87382(3) 0.24900(3) 0.03516(18) Uani 1 1 d .
As3 As 0.59618(5) 0.71595(3) 0.05187(3) 0.03406(17) Uani 1 1 d .
As4 As 0.40112(5) 0.68524(3) 0.09872(3) 0.03365(17) Uani 1 1 d .
As5 As 0.68471(5) 0.55341(3) 0.16504(3) 0.03477(18) Uani 1 1 d .
As6 As 0.48802(5) 0.52143(3) 0.20978(3) 0.03420(17) Uani 1 1 d .
As7 As 0.52843(5) 0.72820(3) 0.39446(3) 0.03756(19) Uani 1 1 d .
As8 As 0.48078(5) 0.81698(3) 0.33385(3) 0.03692(18) Uani 1 1 d .
As9 As 0.88028(5) 0.28406(3) 0.44812(3) 0.03408(17) Uani 1 1 d .
As10 As 0.71604(5) 0.31480(3) 0.40126(3) 0.03373(17) Uani 1 1 d .
As11 As 0.96658(5) 0.47861(3) 0.29020(3) 0.03429(17) Uani 1 1 d .
As12 As 1.13135(5) 0.44661(3) 0.33492(3) 0.03475(18) Uani 1 1 d .
As13 As 1.10285(5) 0.21403(3) 0.18953(3) 0.03539(18) Uani 1 1 d .
As14 As 0.96641(5) 0.12614(3) 0.25092(3) 0.03511(18) Uani 1 1 d .
As15 As 0.80017(5) 0.27177(3) 0.10554(3) 0.03756(19) Uani 1 1 d .
As16 As 0.66373(5) 0.18302(3) 0.16607(3) 0.03712(19) Uani 1 1 d .
Cd1 Cd 0.70281(3) 0.50460(2) 0.38684(2) 0.02827(12) Uani 1 1 d .
Cd2 Cd 0.19826(3) 0.49546(2) 0.11314(2) 0.02836(12) Uani 1 1 d .
Cd3 Cd 0.78921(4) 0.06972(3) 0.56034(2) 0.04605(15) Uani 1 1 d .
Cd4 Cd 0.28049(4) 0.06969(3) 0.06038(2) 0.04605(15) Uani 1 1 d .
O29 O 0.6687(3) 0.84310(19) 0.18008(18) 0.0326(11) Uani 1 1 d .
O30 O 0.8253(3) 0.15668(19) 0.31985(18) 0.0314(11) Uani 1 1 d .
O31 O 0.7827(3) 0.3043(2) 0.45085(18) 0.0361(12) Uani 1 1 d .
O32 O 0.4782(3) 0.6955(2) 0.04916(19) 0.0366(12) Uani 1 1 d .
O33 O 0.5798(3) 0.5086(2) 0.1776(2) 0.0386(12) Uani 1 1 d .
O34 O 0.7117(3) 0.5955(2) 0.22563(18) 0.0324(11) Uani 1 1 d .
O35 O 1.1354(3) 0.3266(2) 0.33058(18) 0.0317(11) Uani 1 1 d .
O36 O 0.9461(3) 0.3338(2) 0.41355(19) 0.0336(11) Uani 1 1 d .
O37 O 0.9781(3) 0.4362(2) 0.23329(18) 0.0328(11) Uani 1 1 d .
O39 O 1.0997(3) 0.3366(2) 0.19532(18) 0.0319(11) Uani 1 1 d .
O40 O 1.0275(3) 0.2558(2) 0.37911(18) 0.0315(11) Uani 1 1 d .
O41 O 1.0714(3) 0.4916(2) 0.3223(2) 0.0385(12) Uani 1 1 d .
O42 O 1.1164(3) 0.4044(2) 0.27417(18) 0.0334(11) Uani 1 1 d .
O43 O 0.8090(3) 0.67346(19) 0.16918(18) 0.0308(11) Uani 1 1 d .
O44 O 0.5393(3) 0.2206(2) 0.2906(2) 0.0500(15) Uani 1 1 d .
O45 O 0.3183(4) 0.7792(2) 0.2094(2) 0.0501(15) Uani 1 1 d .
O46 O 0.7632(3) 0.6635(2) 0.30468(18) 0.0326(11) Uani 1 1 d .
O47 O 0.7369(3) 0.8506(2) 0.27715(19) 0.0341(11) Uani 1 1 d .
O48 O 0.9052(3) 0.8515(2) 0.2906(2) 0.0414(13) Uani 1 1 d .
O49 O 0.4431(3) 0.6423(2) 0.13102(18) 0.0335(11) Uani 1 1 d .
O51 O 0.6124(3) 0.6661(2) 0.08677(19) 0.0344(11) Uani 1 1 d .
O52 O 1.1220(3) 0.25659(19) 0.25034(18) 0.0330(11) Uani 1 1 d .
O54 O 0.7714(3) 0.74422(19) 0.12110(17) 0.0288(10) Uani 1 1 d .
O55 O 0.8005(3) 0.3574(2) 0.36926(18) 0.0332(11) Uani 1 1 d .
O56 O 0.6912(3) 0.1800(2) 0.28385(19) 0.0348(11) Uani 1 1 d .
O57 O 0.7334(4) 0.8649(2) 0.3891(2) 0.0444(13) Uani 1 1 d .
O58 O 0.5419(3) 0.56431(19) 0.26654(18) 0.0323(11) Uani 1 1 d .
O59 O 1.0536(3) 0.1483(2) 0.2093(2) 0.0389(12) Uani 1 1 d .
O60 O 0.8652(3) 0.7435(2) 0.24979(18) 0.0326(11) Uani 1 1 d .
O61 O 0.6980(3) 0.2527(2) 0.35857(19) 0.0359(12) Uani 1 1 d .
O62 O 0.3672(3) 0.68095(19) 0.21486(18) 0.0324(11) Uani 1 1 d .
O63 O 0.4451(3) 0.74710(19) 0.14132(19) 0.0346(11) Uani 1 1 d .
O64 O 0.6864(3) 0.3194(2) 0.28492(18) 0.0333(11) Uani 1 1 d .
O65 O 0.4043(3) 0.6106(2) 0.26392(18) 0.0316(11) Uani 1 1 d .
O66 O 1.0040(3) 0.1786(2) 0.30475(19) 0.0349(11) Uani 1 1 d .
O67 O 0.7852(3) 0.3196(2) 0.15677(18) 0.0368(12) Uani 1 1 d .
O68 O 0.4238(3) 0.7585(2) 0.28945(19) 0.0356(12) Uani 1 1 d .
O69 O 0.9692(3) 0.36145(19) 0.15942(18) 0.0318(11) Uani 1 1 d .
O70 O 0.8258(3) 0.8219(2) 0.19512(18) 0.0331(11) Uani 1 1 d .
O71 O 0.7938(3) 0.38867(19) 0.23637(18) 0.0318(11) Uani 1 1 d .
O72 O 0.7611(3) 0.1720(2) 0.18800(19) 0.0379(12) Uani 1 1 d .
O73 O 0.8799(3) 0.2503(2) 0.13554(19) 0.0376(12) Uani 1 1 d .
O74 O 0.6653(3) 0.2416(2) 0.21045(19) 0.0366(12) Uani 1 1 d .
O75 O 0.4782(3) 0.5749(2) 0.17650(18) 0.0320(11) Uani 1 1 d .
O76 O 0.6195(3) 0.7717(2) 0.10267(18) 0.0335(11) Uani 1 1 d .
O77 O 0.7800(3) 0.7743(2) 0.33142(19) 0.0350(11) Uani 1 1 d .
O78 O 0.6077(3) 0.6387(2) 0.34038(18) 0.0332(11) Uani 1 1 d .
O80 O 0.9033(3) 0.4253(2) 0.32335(18) 0.0320(11) Uani 1 1 d .
O81 O 0.8865(3) 0.1495(2) 0.22272(19) 0.0367(12) Uani 1 1 d .
O83 O 0.4904(3) 0.5568(2) 0.06670(18) 0.0366(12) Uani 1 1 d .
O84 O 0.5110(3) 0.8197(2) 0.21593(19) 0.0347(11) Uani 1 1 d .
O85 O 0.4653(3) 0.6802(2) 0.34330(18) 0.0356(12) Uani 1 1 d .
O86 O 0.6476(3) 0.5990(2) 0.13299(19) 0.0342(11) Uani 1 1 d .
O87 O 0.8480(3) 0.2283(2) 0.39718(19) 0.0340(11) Uani 1 1 d .
O88 O 1.1405(3) 0.4491(2) 0.1775(2) 0.0412(13) Uani 1 1 d .
O89 O 0.9580(3) 0.7700(2) 0.1561(2) 0.0445(13) Uani 1 1 d .
O90 O 0.4917(3) 0.7861(2) 0.38843(19) 0.0404(13) Uani 1 1 d .
O91 O 1.0485(3) 0.4009(2) 0.36665(19) 0.0328(11) Uani 1 1 d .
O92 O 0.6298(3) 0.7499(2) 0.36397(19) 0.0370(12) Uani 1 1 d .
O93 O 0.9002(4) 0.6382(2) 0.2451(2) 0.0488(14) Uani 1 1 d .
O94 O 0.2931(3) 0.5659(2) 0.17119(19) 0.0369(12) Uani 1 1 d .
O95 O 0.9337(3) 0.4431(2) 0.43342(18) 0.0369(12) Uani 1 1 d .
O96 O 0.7505(4) 0.7044(2) 0.4114(2) 0.0482(14) Uani 1 1 d .
O97 O 1.1341(4) 0.3570(2) 0.4405(2) 0.0453(13) Uani 1 1 d .
O98 O 0.5891(3) 0.8278(2) 0.31187(19) 0.0357(12) Uani 1 1 d .
O99 O 1.0462(4) 0.2957(2) 0.0886(2) 0.0489(14) Uani 1 1 d .
O100 O 1.1881(3) 0.2307(2) 0.3440(2) 0.0427(13) Uani 1 1 d .
O101 O 0.7769(4) 0.6432(2) 0.0596(2) 0.0446(13) Uani 1 1 d .
O102 O 0.7272(3) 0.4342(2) 0.3287(2) 0.0392(12) Uani 1 1 d .
O103 O 0.8686(4) 0.1352(2) 0.1109(2) 0.0439(13) Uani 1 1 d .
O104 O 0.6909(4) 0.5509(2) 0.3227(2) 0.0440(13) Uani 1 1 d .
O105 O 1.0055(3) 0.2256(2) 0.16894(19) 0.0359(12) Uani 1 1 d .
O106 O 0.7055(3) 0.2142(2) 0.1116(2) 0.0421(13) Uani 1 1 d .
O108 O 0.9368(4) 0.1473(2) 0.4038(2) 0.0429(13) Uani 1 1 d .
O109 O 0.6166(4) 0.3365(2) 0.1874(2) 0.0486(14) Uani 1 1 d .
O111 O 1.2620(3) 0.3618(2) 0.2550(2) 0.0479(14) Uani 1 1 d .
O112 O 0.8652(4) 0.4341(2) 0.1454(2) 0.0477(14) Uani 1 1 d .
O113 O 0.5338(4) 0.8572(2) 0.1142(2) 0.0517(15) Uani 1 1 d .
O114 O 0.2801(4) 0.6634(2) 0.3126(2) 0.0474(14) Uani 1 1 d .
O115 O 0.4306(4) 0.5661(2) 0.3545(2) 0.0477(14) Uani 1 1 d .
O117 O 0.7894(3) 0.8527(2) 0.0963(2) 0.0407(13) Uani 1 1 d .
O118 O 0.7099(4) 0.0769(2) 0.2406(2) 0.0470(14) Uani 1 1 d .
O119 O 0.6768(4) 0.1430(2) 0.3854(2) 0.0518(15) Uani 1 1 d .
O120 O 0.6335(4) 0.9232(2) 0.2592(2) 0.0462(14) Uani 1 1 d .
C1 C 0.7113(5) 0.4368(3) 0.4810(3) 0.0343(17) Uani 1 1 d .
H1 H 0.6562 0.4137 0.4654 0.041 Uiso 1 1 calc R
C2 C 0.7392(5) 0.4261(3) 0.5271(3) 0.0377(18) Uani 1 1 d .
C3 C 0.8193(6) 0.4612(3) 0.5492(3) 0.045(2) Uani 1 1 d .
H3 H 0.8421 0.4557 0.5807 0.054 Uiso 1 1 calc R
C4 C 0.8661(6) 0.5045(3) 0.5248(3) 0.0412(19) Uani 1 1 d .
H4 H 0.9195 0.5296 0.5407 0.049 Uiso 1 1 calc R
C5 C 0.8355(5) 0.5109(3) 0.4781(3) 0.0298(16) Uani 1 1 d .
C6 C 0.8869(5) 0.5535(3) 0.4472(3) 0.0319(16) Uani 1 1 d .
C7 C 0.9761(5) 0.5815(3) 0.4591(3) 0.044(2) Uani 1 1 d .
H7 H 1.0052 0.5749 0.4879 0.053 Uiso 1 1 calc R
C8 C 1.0218(6) 0.6186(4) 0.4288(3) 0.054(2) Uani 1 1 d .
H8 H 1.0824 0.6375 0.4368 0.065 Uiso 1 1 calc R
C9 C 0.9801(6) 0.6285(4) 0.3870(4) 0.060(3) Uani 1 1 d .
C10 C 0.8919(6) 0.5990(4) 0.3771(3) 0.053(2) Uani 1 1 d .
H10 H 0.8618 0.6050 0.3484 0.063 Uiso 1 1 calc R
C11 C 1.0302(8) 0.6686(6) 0.3526(5) 0.121(6) Uani 1 1 d .
H11A H 1.0032 0.6976 0.3524 0.181 Uiso 1 1 calc R
H11B H 1.0283 0.6490 0.3172 0.181 Uiso 1 1 calc R
H11C H 1.0914 0.6848 0.3659 0.181 Uiso 1 1 calc R
C12 C 0.6863(6) 0.3778(4) 0.5509(4) 0.056(2) Uani 1 1 d .
H12A H 0.6503 0.3899 0.5774 0.084 Uiso 1 1 calc R
H12B H 0.7262 0.3620 0.5669 0.084 Uiso 1 1 calc R
H12C H 0.6482 0.3500 0.5240 0.084 Uiso 1 1 calc R
C13 C 0.2746(5) 0.5634(3) 0.0190(3) 0.0319(16) Uani 1 1 d .
H13 H 0.2429 0.5866 0.0345 0.038 Uiso 1 1 calc R
C14 C 0.3129(5) 0.5741(3) -0.0270(3) 0.0389(18) Uani 1 1 d .
C15 C 0.3578(5) 0.5388(3) -0.0491(3) 0.044(2) Uani 1 1 d .
H15 H 0.3854 0.5442 -0.0807 0.053 Uiso 1 1 calc R
C16 C 0.3621(5) 0.4956(3) -0.0247(3) 0.0429(19) Uani 1 1 d .
H16 H 0.3910 0.4707 -0.0403 0.051 Uiso 1 1 calc R
C17 C 0.3241(5) 0.4889(3) 0.0224(3) 0.0316(16) Uani 1 1 d .
C18 C 0.3338(5) 0.4465(3) 0.0526(3) 0.0318(16) Uani 1 1 d .
C19 C 0.3946(6) 0.4186(3) 0.0407(3) 0.044(2) Uani 1 1 d .
H19 H 0.4301 0.4249 0.0120 0.053 Uiso 1 1 calc R
C20 C 0.4022(6) 0.3818(4) 0.0713(4) 0.054(2) Uani 1 1 d .
H20 H 0.4436 0.3626 0.0635 0.065 Uiso 1 1 calc R
C21 C 0.3513(7) 0.3722(4) 0.1128(4) 0.058(3) Uani 1 1 d .
C22 C 0.2927(6) 0.4014(4) 0.1223(3) 0.053(2) Uani 1 1 d .
H22 H 0.2561 0.3951 0.1506 0.063 Uiso 1 1 calc R
C23 C 0.3604(10) 0.3321(6) 0.1471(5) 0.117(6) Uani 1 1 d .
H23A H 0.3299 0.2946 0.1300 0.175 Uiso 1 1 calc R
H23B H 0.3346 0.3394 0.1802 0.175 Uiso 1 1 calc R
H23C H 0.4228 0.3365 0.1532 0.175 Uiso 1 1 calc R
C24 C 0.3090(7) 0.6223(4) -0.0513(4) 0.058(2) Uani 1 1 d .
H24A H 0.2804 0.6445 -0.0284 0.087 Uiso 1 1 calc R
H24B H 0.2754 0.6091 -0.0847 0.087 Uiso 1 1 calc R
H24C H 0.3687 0.6448 -0.0568 0.087 Uiso 1 1 calc R
C25 C 0.1204(5) 0.5971(3) 0.1433(3) 0.045(2) Uani 1 1 d .
H25 H 0.1780 0.6147 0.1585 0.054 Uiso 1 1 calc R
C26 C 0.0578(6) 0.6253(4) 0.1509(4) 0.049(2) Uani 1 1 d .
C27 C -0.0244(6) 0.5980(4) 0.1282(4) 0.052(2) Uani 1 1 d .
H27 H -0.0692 0.6150 0.1327 0.063 Uiso 1 1 calc R
C28 C -0.0432(5) 0.5474(3) 0.0994(3) 0.045(2) Uani 1 1 d .
H28 H -0.1004 0.5293 0.0839 0.053 Uiso 1 1 calc R
C29 C 0.0222(5) 0.5220(3) 0.0928(3) 0.0327(16) Uani 1 1 d .
C30 C 0.0077(5) 0.4668(3) 0.0605(3) 0.0322(16) Uani 1 1 d .
C31 C -0.0698(6) 0.4382(4) 0.0316(3) 0.050(2) Uani 1 1 d .
H31 H -0.1169 0.4532 0.0319 0.060 Uiso 1 1 calc R
C32 C -0.0782(6) 0.3876(4) 0.0022(4) 0.057(2) Uani 1 1 d .
H32 H -0.1316 0.3677 -0.0172 0.069 Uiso 1 1 calc R
C33 C -0.0091(6) 0.3658(3) 0.0008(3) 0.0431(19) Uani 1 1 d .
C34 C 0.0662(5) 0.3973(3) 0.0308(3) 0.0411(19) Uani 1 1 d .
H34 H 0.1146 0.3834 0.0311 0.049 Uiso 1 1 calc R
C35 C -0.0159(7) 0.3104(4) -0.0305(4) 0.063(3) Uani 1 1 d .
H35A H -0.0667 0.2989 -0.0553 0.095 Uiso 1 1 calc R
H35B H -0.0230 0.2834 -0.0072 0.095 Uiso 1 1 calc R
H35C H 0.0377 0.3130 -0.0492 0.095 Uiso 1 1 calc R
C36 C 0.0838(7) 0.6817(4) 0.1838(5) 0.071(3) Uani 1 1 d .
H36A H 0.0828 0.7090 0.1621 0.107 Uiso 1 1 calc R
H36B H 0.1431 0.6902 0.1995 0.107 Uiso 1 1 calc R
H36C H 0.0423 0.6822 0.2112 0.107 Uiso 1 1 calc R
C37 C 0.9591(6) 0.1621(4) 0.5291(3) 0.052(2) Uani 1 1 d .
H37 H 0.9162 0.1776 0.5192 0.062 Uiso 1 1 calc R
C38 C 1.0466(6) 0.1932(4) 0.5298(3) 0.054(2) Uani 1 1 d .
C39 C 1.1061(6) 0.1706(4) 0.5453(4) 0.058(2) Uani 1 1 d .
H39 H 1.1667 0.1909 0.5476 0.070 Uiso 1 1 calc R
C40 C 1.0798(6) 0.1184(4) 0.5579(4) 0.058(3) Uani 1 1 d .
H40 H 1.1224 0.1030 0.5683 0.070 Uiso 1 1 calc R
C41 C 0.9912(6) 0.0885(4) 0.5553(3) 0.049(2) Uani 1 1 d .
C42 C 0.9557(7) 0.0320(4) 0.5664(3) 0.056(2) Uani 1 1 d .
C43 C 1.0071(9) -0.0017(5) 0.5720(4) 0.080(3) Uani 1 1 d .
H43 H 1.0691 0.0130 0.5715 0.095 Uiso 1 1 calc R
C44 C 0.9713(12) -0.0544(6) 0.5781(5) 0.098(5) Uani 1 1 d .
H44 H 1.0083 -0.0763 0.5809 0.117 Uiso 1 1 calc R
C45 C 0.8826(11) -0.0767(4) 0.5802(4) 0.081(4) Uani 1 1 d .
C46 C 0.8318(9) -0.0413(4) 0.5744(4) 0.069(3) Uani 1 1 d .
H46 H 0.7697 -0.0554 0.5747 0.083 Uiso 1 1 calc R
C47 C 0.8360(12) -0.1360(5) 0.5846(5) 0.130(7) Uani 1 1 d .
H47A H 0.8359 -0.1593 0.5513 0.195 Uiso 1 1 calc R
H47B H 0.7754 -0.1401 0.5938 0.195 Uiso 1 1 calc R
H47C H 0.8666 -0.1470 0.6114 0.195 Uiso 1 1 calc R
C48 C 1.0741(7) 0.2494(4) 0.5128(4) 0.072(3) Uani 1 1 d .
H48A H 1.0883 0.2781 0.5434 0.108 Uiso 1 1 calc R
H48B H 1.0258 0.2529 0.4919 0.108 Uiso 1 1 calc R
H48C H 1.1258 0.2532 0.4920 0.108 Uiso 1 1 calc R
C49 C 0.7678(6) 0.0390(3) 0.4371(4) 0.051(2) Uani 1 1 d .
H49 H 0.8213 0.0683 0.4394 0.061 Uiso 1 1 calc R
C50 C 0.7371(6) 0.0082(3) 0.3886(3) 0.050(2) Uani 1 1 d .
C51 C 0.6613(7) -0.0352(4) 0.3885(4) 0.068(3) Uani 1 1 d .
H51 H 0.6380 -0.0587 0.3569 0.081 Uiso 1 1 calc R
C52 C 0.6185(7) -0.0452(4) 0.4333(4) 0.068(3) Uani 1 1 d .
H52 H 0.5662 -0.0752 0.4321 0.082 Uiso 1 1 calc R
C53 C 0.6514(6) -0.0121(3) 0.4791(3) 0.046(2) Uani 1 1 d .
C54 C 0.6078(6) -0.0192(4) 0.5288(4) 0.055(2) Uani 1 1 d .
C55 C 0.5243(8) -0.0529(5) 0.5323(4) 0.088(4) Uani 1 1 d .
H55 H 0.4930 -0.0755 0.5019 0.106 Uiso 1 1 calc R
C56 C 0.4852(9) -0.0549(6) 0.5779(5) 0.105(5) Uani 1 1 d .
H56 H 0.4266 -0.0779 0.5793 0.126 Uiso 1 1 calc R
C57 C 0.5308(9) -0.0236(6) 0.6222(5) 0.095(4) Uani 1 1 d .
C58 C 0.6147(7) 0.0091(5) 0.6165(4) 0.081(4) Uani 1 1 d .
H58 H 0.6475 0.0314 0.6466 0.097 Uiso 1 1 calc R
C59 C 0.4920(10) -0.0247(8) 0.6757(5) 0.152(8) Uani 1 1 d .
H59A H 0.4300 -0.0468 0.6717 0.227 Uiso 1 1 calc R
H59B H 0.4973 0.0128 0.6921 0.227 Uiso 1 1 calc R
H59C H 0.5241 -0.0407 0.6973 0.227 Uiso 1 1 calc R
C60 C 0.7859(8) 0.0202(4) 0.3412(4) 0.074(3) Uani 1 1 d .
H60A H 0.7544 -0.0061 0.3112 0.110 Uiso 1 1 calc R
H60B H 0.8449 0.0172 0.3455 0.110 Uiso 1 1 calc R
H60C H 0.7905 0.0575 0.3359 0.110 Uiso 1 1 calc R
C61 C 0.8516(6) 0.0921(4) 0.6820(4) 0.061(3) Uani 1 1 d .
H61 H 0.8605 0.0575 0.6729 0.073 Uiso 1 1 calc R
C62 C 0.8741(7) 0.1188(5) 0.7323(4) 0.067(3) Uani 1 1 d .
C63 C 0.8650(9) 0.1707(6) 0.7426(5) 0.096(4) Uani 1 1 d .
H63 H 0.8823 0.1918 0.7761 0.115 Uiso 1 1 calc R
C64 C 0.8325(8) 0.1920(5) 0.7065(4) 0.082(3) Uani 1 1 d .
H64 H 0.8263 0.2275 0.7145 0.099 Uiso 1 1 calc R
C65 C 0.8078(6) 0.1608(4) 0.6564(3) 0.048(2) Uani 1 1 d .
C66 C 0.7675(5) 0.1797(3) 0.6155(3) 0.045(2) Uani 1 1 d .
C67 C 0.7454(6) 0.2280(4) 0.6221(4) 0.054(2) Uani 1 1 d .
H67 H 0.7623 0.2529 0.6536 0.064 Uiso 1 1 calc R
C68 C 0.7002(6) 0.2400(4) 0.5843(4) 0.051(2) Uani 1 1 d .
H68 H 0.6850 0.2729 0.5900 0.061 Uiso 1 1 calc R
C69 C 0.6758(6) 0.2053(4) 0.5374(4) 0.049(2) Uani 1 1 d .
C70 C 0.7042(6) 0.1587(4) 0.5316(4) 0.050(2) Uani 1 1 d .
H70 H 0.6916 0.1347 0.4994 0.059 Uiso 1 1 calc R
C71 C 0.6180(7) 0.2131(4) 0.4968(4) 0.062(3) Uani 1 1 d .
H71A H 0.5565 0.1950 0.5031 0.094 Uiso 1 1 calc R
H71B H 0.6318 0.1971 0.4628 0.094 Uiso 1 1 calc R
H71C H 0.6275 0.2523 0.4978 0.094 Uiso 1 1 calc R
C72 C 0.9089(8) 0.0930(6) 0.7717(4) 0.095(4) Uani 1 1 d .
H72A H 0.8646 0.0821 0.7969 0.142 Uiso 1 1 calc R
H72B H 0.9623 0.1195 0.7895 0.142 Uiso 1 1 calc R
H72C H 0.9226 0.0606 0.7542 0.142 Uiso 1 1 calc R
C73 C 0.2038(6) 0.1616(4) 0.0292(3) 0.050(2) Uani 1 1 d .
H73 H 0.2621 0.1770 0.0194 0.060 Uiso 1 1 calc R
C74 C 0.1460(7) 0.1933(4) 0.0298(3) 0.054(2) Uani 1 1 d .
C75 C 0.0628(7) 0.1700(4) 0.0454(4) 0.059(3) Uani 1 1 d .
H75 H 0.0220 0.1900 0.0477 0.071 Uiso 1 1 calc R
C76 C 0.0386(6) 0.1182(5) 0.0577(4) 0.062(3) Uani 1 1 d .
H76 H -0.0193 0.1025 0.0680 0.074 Uiso 1 1 calc R
C77 C 0.0973(6) 0.0883(4) 0.0554(3) 0.045(2) Uani 1 1 d .
C78 C 0.0762(7) 0.0317(4) 0.0659(3) 0.056(2) Uani 1 1 d .
C79 C -0.0089(8) -0.0017(5) 0.0716(5) 0.083(3) Uani 1 1 d .
H79 H -0.0563 0.0129 0.0703 0.100 Uiso 1 1 calc R
C80 C -0.0253(10) -0.0535(6) 0.0787(5) 0.098(5) Uani 1 1 d .
H80 H -0.0839 -0.0750 0.0826 0.118 Uiso 1 1 calc R
C81 C 0.0417(10) -0.0765(4) 0.0806(4) 0.083(4) Uani 1 1 d .
C82 C 0.1272(8) -0.0417(4) 0.0745(4) 0.073(3) Uani 1 1 d .
H82 H 0.1753 -0.0558 0.0746 0.088 Uiso 1 1 calc R
C83 C 0.0278(11) -0.1362(5) 0.0849(5) 0.130(7) Uani 1 1 d .
H83A H -0.0232 -0.1494 0.1053 0.195 Uiso 1 1 calc R
H83B H 0.0801 -0.1395 0.1019 0.195 Uiso 1 1 calc R
H83C H 0.0175 -0.1582 0.0502 0.195 Uiso 1 1 calc R
C84 C 0.1760(7) 0.2492(4) 0.0128(4) 0.071(3) Uani 1 1 d .
H84A H 0.1350 0.2503 -0.0145 0.107 Uiso 1 1 calc R
H84B H 0.2349 0.2557 -0.0003 0.107 Uiso 1 1 calc R
H84C H 0.1775 0.2776 0.0425 0.107 Uiso 1 1 calc R
C85 C 0.2721(6) 0.0389(3) -0.0632(4) 0.048(2) Uani 1 1 d .
H85 H 0.2485 0.0685 -0.0616 0.058 Uiso 1 1 calc R
C86 C 0.2717(6) 0.0080(3) -0.1109(3) 0.048(2) Uani 1 1 d .
C87 C 0.3035(7) -0.0350(4) -0.1111(4) 0.063(3) Uani 1 1 d .
H87 H 0.3039 -0.0580 -0.1430 0.076 Uiso 1 1 calc R
C88 C 0.3352(7) -0.0461(4) -0.0663(4) 0.068(3) Uani 1 1 d .
H88 H 0.3562 -0.0766 -0.0671 0.081 Uiso 1 1 calc R
C89 C 0.3357(6) -0.0119(3) -0.0204(3) 0.045(2) Uani 1 1 d .
C90 C 0.3723(7) -0.0189(4) 0.0287(4) 0.054(2) Uani 1 1 d .
C91 C 0.4240(9) -0.0529(5) 0.0324(4) 0.091(4) Uani 1 1 d .
H91 H 0.4334 -0.0750 0.0019 0.109 Uiso 1 1 calc R
C92 C 0.4611(10) -0.0552(5) 0.0781(5) 0.099(5) Uani 1 1 d .
H92 H 0.4975 -0.0777 0.0797 0.119 Uiso 1 1 calc R
C93 C 0.4453(10) -0.0243(6) 0.1223(5) 0.096(4) Uani 1 1 d .
C94 C 0.3935(8) 0.0086(5) 0.1162(4) 0.077(3) Uani 1 1 d .
H94 H 0.3829 0.0307 0.1463 0.092 Uiso 1 1 calc R
C95 C 0.4825(12) -0.0258(8) 0.1759(5) 0.145(7) Uani 1 1 d .
H95A H 0.5302 -0.0421 0.1720 0.217 Uiso 1 1 calc R
H95B H 0.4359 -0.0479 0.1949 0.217 Uiso 1 1 calc R
H95C H 0.5051 0.0116 0.1952 0.217 Uiso 1 1 calc R
C96 C 0.2348(8) 0.0212(4) -0.1588(4) 0.077(3) Uani 1 1 d .
H96A H 0.2809 0.0301 -0.1834 0.115 Uiso 1 1 calc R
H96B H 0.2132 0.0526 -0.1491 0.115 Uiso 1 1 calc R
H96C H 0.1862 -0.0106 -0.1749 0.115 Uiso 1 1 calc R
C97 C 0.2405(7) 0.0925(4) 0.1820(4) 0.064(3) Uani 1 1 d .
H97 H 0.1976 0.0576 0.1731 0.077 Uiso 1 1 calc R
C98 C 0.2444(8) 0.1196(5) 0.2325(4) 0.071(3) Uani 1 1 d .
C99 C 0.3058(10) 0.1708(6) 0.2428(5) 0.093(4) Uani 1 1 d .
H99 H 0.3108 0.1918 0.2764 0.112 Uiso 1 1 calc R
C100 C 0.3597(8) 0.1919(5) 0.2059(5) 0.086(4) Uani 1 1 d .
H100 H 0.4015 0.2274 0.2137 0.103 Uiso 1 1 calc R
C101 C 0.3531(6) 0.1610(4) 0.1562(4) 0.051(2) Uani 1 1 d .
C102 C 0.4116(6) 0.1793(4) 0.1158(3) 0.048(2) Uani 1 1 d .
C103 C 0.4832(6) 0.2282(4) 0.1224(4) 0.054(2) Uani 1 1 d .
H103 H 0.4917 0.2532 0.1539 0.064 Uiso 1 1 calc R
C104 C 0.5401(6) 0.2402(4) 0.0844(4) 0.053(2) Uani 1 1 d .
H104 H 0.5880 0.2732 0.0900 0.063 Uiso 1 1 calc R
C105 C 0.5297(6) 0.2052(4) 0.0375(4) 0.051(2) Uani 1 1 d .
C106 C 0.4544(6) 0.1588(4) 0.0324(3) 0.050(2) Uani 1 1 d .
H106 H 0.4429 0.1346 0.0003 0.060 Uiso 1 1 calc R
C107 C 0.5958(6) 0.2136(4) -0.0030(4) 0.060(3) Uani 1 1 d .
H10A H 0.6181 0.2526 -0.0056 0.091 Uiso 1 1 calc R
H10B H 0.5680 0.1927 -0.0364 0.091 Uiso 1 1 calc R
H10C H 0.6445 0.2009 0.0064 0.091 Uiso 1 1 calc R
C108 C 0.1845(9) 0.0934(6) 0.2717(4) 0.095(4) Uani 1 1 d .
H10D H 0.1568 0.1195 0.2894 0.142 Uiso 1 1 calc R
H10E H 0.2186 0.0830 0.2972 0.142 Uiso 1 1 calc R
H10F H 0.1390 0.0607 0.2543 0.142 Uiso 1 1 calc R
C109 C 0.5222(5) 0.4029(3) 0.3559(3) 0.046(2) Uani 1 1 d .
H109 H 0.5621 0.3858 0.3398 0.055 Uiso 1 1 calc R
C110 C 0.4331(5) 0.3745(4) 0.3487(4) 0.048(2) Uani 1 1 d .
C111 C 0.3780(5) 0.4014(4) 0.3718(4) 0.054(2) Uani 1 1 d .
H111 H 0.3164 0.3838 0.3677 0.065 Uiso 1 1 calc R
C112 C 0.4092(5) 0.4527(4) 0.4005(3) 0.046(2) Uani 1 1 d .
H112 H 0.3697 0.4707 0.4156 0.055 Uiso 1 1 calc R
C113 C 0.4998(5) 0.4783(3) 0.4073(3) 0.0350(17) Uani 1 1 d .
C114 C 0.5410(5) 0.5333(3) 0.4392(3) 0.0350(17) Uani 1 1 d .
C115 C 0.4914(6) 0.5616(4) 0.4681(3) 0.047(2) Uani 1 1 d .
H115 H 0.4293 0.5465 0.4677 0.056 Uiso 1 1 calc R
C116 C 0.5341(6) 0.6120(4) 0.4976(3) 0.051(2) Uani 1 1 d .
H116 H 0.5008 0.6318 0.5171 0.061 Uiso 1 1 calc R
C117 C 0.6239(6) 0.6339(3) 0.4992(3) 0.0435(19) Uani 1 1 d .
C118 C 0.6688(5) 0.6032(3) 0.4692(3) 0.0419(19) Uani 1 1 d .
H118 H 0.7308 0.6176 0.4689 0.050 Uiso 1 1 calc R
C119 C 0.4019(6) 0.3180(4) 0.3169(5) 0.070(3) Uani 1 1 d .
H11D H 0.3473 0.2966 0.3301 0.105 Uiso 1 1 calc R
H11E H 0.4467 0.2998 0.3192 0.105 Uiso 1 1 calc R
H11F H 0.3915 0.3209 0.2807 0.105 Uiso 1 1 calc R
C120 C 0.6735(7) 0.6889(4) 0.5310(4) 0.063(3) Uani 1 1 d .
H12D H 0.6826 0.7176 0.5094 0.094 Uiso 1 1 calc R
H12E H 0.7306 0.6878 0.5435 0.094 Uiso 1 1 calc R
H12F H 0.6396 0.6968 0.5605 0.094 Uiso 1 1 calc R
N1 N 0.7569(4) 0.4776(2) 0.4569(2) 0.0286(13) Uani 1 1 d .
N2 N 0.8467(4) 0.5622(3) 0.4063(2) 0.0381(15) Uani 1 1 d .
N3 N 0.6284(4) 0.5544(3) 0.4409(2) 0.0349(14) Uani 1 1 d .
N4 N 0.5556(4) 0.4530(3) 0.3840(2) 0.0356(14) Uani 1 1 d .
N5 N 0.2794(4) 0.5223(2) 0.0433(2) 0.0291(13) Uani 1 1 d .
N6 N 0.2847(4) 0.4383(3) 0.0934(2) 0.0372(15) Uani 1 1 d .
N7 N 0.1026(4) 0.5467(3) 0.1156(2) 0.0359(14) Uani 1 1 d .
N8 N 0.0740(4) 0.4456(2) 0.0591(2) 0.0326(14) Uani 1 1 d .
N9 N 0.9305(5) 0.1113(3) 0.5416(3) 0.0474(17) Uani 1 1 d .
N10 N 0.8683(6) 0.0112(3) 0.5685(3) 0.055(2) Uani 1 1 d .
N11 N 0.7263(5) 0.0298(3) 0.4809(3) 0.0441(16) Uani 1 1 d .
N12 N 0.6529(5) 0.0114(3) 0.5718(3) 0.0558(19) Uani 1 1 d .
N13 N 0.8184(5) 0.1117(3) 0.6454(3) 0.0516(18) Uani 1 1 d .
N14 N 0.7482(4) 0.1462(3) 0.5692(3) 0.0451(17) Uani 1 1 d .
N15 N 0.1811(5) 0.1117(3) 0.0416(3) 0.0467(17) Uani 1 1 d .
N16 N 0.1421(6) 0.0109(3) 0.0684(3) 0.056(2) Uani 1 1 d .
N17 N 0.3034(5) 0.0302(3) -0.0186(3) 0.0437(16) Uani 1 1 d .
N18 N 0.3577(5) 0.0115(3) 0.0714(3) 0.057(2) Uani 1 1 d .
N19 N 0.2927(5) 0.1118(3) 0.1449(3) 0.0491(18) Uani 1 1 d .
N20 N 0.3988(5) 0.1464(3) 0.0691(3) 0.0471(17) Uani 1 1 d .
O1W O 0.9053(9) 0.2905(5) 0.2729(5) 0.164(5) Uani 1 1 d .
O2W O 0.6151(9) 0.7093(5) 0.2268(5) 0.161(5) Uani 1 1 d .
O3W O 0.374(2) 0.8961(10) 0.2615(12) 0.197(13) Uani 0.50 1 d P
O3W' O 0.7370(9) 0.4839(6) 0.2259(5) 0.073(4) Uani 0.50 1 d P
O4W O 0.478(2) 0.1016(11) 0.2402(14) 0.231(16) Uani 0.50 1 d P
O4W' O 0.2464(11) 0.5133(7) 0.2782(6) 0.094(5) Uani 0.50 1 d P
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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O111 V1 O35 109.7(3) . .
O111 V1 O39 108.8(3) . .
O35 V1 O39 141.4(2) . .
O111 V1 O42 106.8(3) . .
O35 V1 O42 89.6(2) . .
O39 V1 O42 77.2(2) . .
O111 V1 O52 108.8(3) . .
O35 V1 O52 79.3(2) . .
O39 V1 O52 90.7(2) . .
O42 V1 O52 144.4(2) . .
O111 V1 V2 112.9(2) . .
O35 V1 V2 38.72(15) . .
O39 V1 V2 123.42(16) . .
O42 V1 V2 122.38(16) . .
O52 V1 V2 40.70(14) . .
O111 V1 V8 109.2(2) . .
O35 V1 V8 122.95(15) . .
O39 V1 V8 37.90(14) . .
O42 V1 V8 39.64(14) . .
O52 V1 V8 123.67(16) . .
V2 V1 V8 137.93(7) . .
O100 V2 O35 111.5(3) . .
O100 V2 O40 112.8(3) . .
O35 V2 O40 83.8(2) . .
O100 V2 O52 108.1(2) . .
O35 V2 O52 79.3(2) . .
O40 V2 O52 139.1(2) . .
O100 V2 O66 108.6(3) . .
O35 V2 O66 139.8(2) . .
O40 V2 O66 78.2(2) . .
O52 V2 O66 91.3(2) . .
O100 V2 V4 115.4(2) . .
O35 V2 V4 42.09(15) . .
O40 V2 V4 42.17(15) . .
O52 V2 V4 115.61(15) . .
O66 V2 V4 115.09(15) . .
O100 V2 V1 113.7(2) . .
O35 V2 V1 38.27(14) . .
O40 V2 V1 115.37(16) . .
O52 V2 V1 41.14(14) . .
O66 V2 V1 123.48(16) . .
V4 V2 V1 77.90(8) . .
O100 V2 V5 115.0(2) . .
O35 V2 V5 115.21(15) . .
O40 V2 V5 37.69(15) . .
O52 V2 V5 122.64(16) . .
O66 V2 V5 40.57(14) . .
V4 V2 V5 77.57(7) . .
V1 V2 V5 131.06(6) . .
O103 V3 O81 108.7(3) . .
O103 V3 O105 107.6(3) . .
O81 V3 O105 91.9(2) . .
O103 V3 O73 108.5(3) . .
O81 V3 O73 142.8(2) . .
O105 V3 O73 77.4(2) . .
O103 V3 O72 107.7(3) . .
O81 V3 O72 76.8(2) . .
O105 V3 O72 144.7(2) . .
O73 V3 O72 91.5(2) . .
O103 V3 V7 113.3(2) . .
O81 V3 V7 122.48(16) . .
O105 V3 V7 39.06(14) . .
O73 V3 V7 38.34(16) . .
O72 V3 V7 122.47(16) . .
O103 V3 V6 113.7(2) . .
O81 V3 V6 38.69(15) . .
O105 V3 V6 122.89(16) . .
O73 V3 V6 121.26(16) . .
O72 V3 V6 38.11(15) . .
V7 V3 V6 132.98(5) . .
O97 V4 O35 108.7(3) . .
O97 V4 O40 109.8(3) . .
O35 V4 O40 84.5(2) . .
O97 V4 O91 107.6(3) . .
O35 V4 O91 88.7(2) . .
O40 V4 O91 142.2(2) . .
O97 V4 O36 107.9(3) . .
O35 V4 O36 143.0(2) . .
O40 V4 O36 88.2(2) . .
O91 V4 O36 75.2(2) . .
O97 V4 V2 111.4(2) . .
O35 V4 V2 42.46(15) . .
O40 V4 V2 42.56(15) . .
O91 V4 V2 124.64(16) . .
O36 V4 V2 124.69(15) . .
O97 V4 V11 114.5(2) . .
O35 V4 V11 117.91(15) . .
O40 V4 V11 117.64(16) . .
O91 V4 V11 37.41(14) . .
O36 V4 V11 37.91(14) . .
V2 V4 V11 134.07(6) . .
O108 V5 O30 110.1(3) . .
O108 V5 O40 110.4(3) . .
O30 V5 O40 139.5(2) . .
O108 V5 O87 106.0(3) . .
O30 V5 O87 77.7(2) . .
O40 V5 O87 90.6(2) . .
O108 V5 O66 107.9(3) . .
O30 V5 O66 89.7(2) . .
O40 V5 O66 78.7(2) . .
O87 V5 O66 146.1(2) . .
O108 V5 V9 109.2(2) . .
O30 V5 V9 37.70(14) . .
O40 V5 V9 123.65(16) . .
O87 V5 V9 40.36(14) . .
O66 V5 V9 123.47(16) . .
O108 V5 V2 113.0(2) . .
O30 V5 V2 121.67(16) . .
O40 V5 V2 38.12(14) . .
O87 V5 V2 123.30(16) . .
O66 V5 V2 40.70(15) . .
V9 V5 V2 137.79(6) . .
O118 V6 O30 110.1(3) . .
O118 V6 O56 107.5(3) . .
O30 V6 O56 85.7(2) . .
O118 V6 O72 107.3(3) . .
O30 V6 O72 142.1(2) . .
O56 V6 O72 88.8(2) . .
O118 V6 O81 108.9(3) . .
O30 V6 O81 87.3(2) . .
O56 V6 O81 143.2(2) . .
O72 V6 O81 75.1(2) . .
O118 V6 V9 110.1(2) . .
O30 V6 V9 43.16(15) . .
O56 V6 V9 43.19(16) . .
O72 V6 V9 125.73(16) . .
O81 V6 V9 124.92(16) . .
O118 V6 V3 113.3(2) . .
O30 V6 V3 117.54(16) . .
O56 V6 V3 119.48(17) . .
O72 V6 V3 37.81(15) . .
O81 V6 V3 37.27(15) . .
V9 V6 V3 136.56(7) . .
O99 V7 O39 109.1(3) . .
O99 V7 O69 108.1(3) . .
O39 V7 O69 83.7(2) . .
O99 V7 O73 108.1(3) . .
O39 V7 O73 142.6(2) . .
O69 V7 O73 88.7(2) . .
O99 V7 O105 107.7(3) . .
O39 V7 O105 89.4(2) . .
O69 V7 O105 143.8(2) . .
O73 V7 O105 75.5(2) . .
O99 V7 V8 111.1(2) . .
O39 V7 V8 42.24(15) . .
O69 V7 V8 41.81(15) . .
O73 V7 V8 123.90(15) . .
O105 V7 V8 125.33(16) . .
O99 V7 V3 112.8(2) . .
O39 V7 V3 119.82(16) . .
O69 V7 V3 119.77(16) . .
O73 V7 V3 37.72(14) . .
O105 V7 V3 37.81(15) . .
V8 V7 V3 136.05(7) . .
O88 V8 O69 113.6(3) . .
O88 V8 O39 109.6(3) . .
O69 V8 O39 84.6(2) . .
O88 V8 O42 108.5(3) . .
O69 V8 O42 137.8(2) . .
O39 V8 O42 77.9(2) . .
O88 V8 O37 108.3(3) . .
O69 V8 O37 79.1(2) . .
O39 V8 O37 142.1(2) . .
O42 V8 O37 91.7(2) . .
O88 V8 V7 115.5(2) . .
O69 V8 V7 42.85(15) . .
O39 V8 V7 42.08(15) . .
O42 V8 V7 113.52(16) . .
O37 V8 V7 116.79(15) . .
O88 V8 V1 110.8(2) . .
O69 V8 V1 116.40(16) . .
O39 V8 V1 38.06(15) . .
O42 V8 V1 40.21(14) . .
O37 V8 V1 125.28(16) . .
V7 V8 V1 77.72(8) . .
O88 V8 V12 115.8(2) . .
O69 V8 V12 38.25(15) . .
O39 V8 V12 116.89(16) . .
O42 V8 V12 122.22(16) . .
O37 V8 V12 40.92(14) . .
V7 V8 V12 78.79(5) . .
V1 V8 V12 133.14(6) . .
O119 V9 O56 113.0(3) . .
O119 V9 O30 110.3(3) . .
O56 V9 O30 85.2(2) . .
O119 V9 O87 108.2(3) . .
O56 V9 O87 138.6(2) . .
O30 V9 O87 77.8(2) . .
O119 V9 O61 109.3(3) . .
O56 V9 O61 77.7(2) . .
O30 V9 O61 140.3(2) . .
O87 V9 O61 91.7(2) . .
O119 V9 V6 114.2(2) . .
O56 V9 V6 43.15(15) . .
O30 V9 V6 42.74(14) . .
O87 V9 V6 115.09(15) . .
O61 V9 V6 116.00(15) . .
O119 V9 V5 110.9(2) . .
O56 V9 V5 117.18(15) . .
O30 V9 V5 37.71(15) . .
O87 V9 V5 40.53(14) . .
O61 V9 V5 124.94(15) . .
V6 V9 V5 78.65(5) . .
O119 V9 V10 115.7(2) . .
O56 V9 V10 37.54(15) . .
O30 V9 V10 116.39(16) . .
O87 V9 V10 122.45(16) . .
O61 V9 V10 40.29(14) . .
V6 V9 V10 78.57(7) . .
V5 V9 V10 133.18(6) . .
O44 V10 O56 111.1(3) . .
O44 V10 O64 110.6(3) . .
O56 V10 O64 138.3(2) . .
O44 V10 O61 107.0(3) . .
O56 V10 O61 77.4(2) . .
O64 V10 O61 90.7(2) . .
O44 V10 O74 106.6(3) . .
O56 V10 O74 89.3(2) . .
O64 V10 O74 78.8(2) . .
O61 V10 O74 146.4(2) . .
O44 V10 V13 111.1(2) . .
O56 V10 V13 121.61(16) . .
O64 V10 V13 38.34(15) . .
O61 V10 V13 124.26(16) . .
O74 V10 V13 40.71(15) . .
O44 V10 V9 112.8(2) . .
O56 V10 V9 37.25(15) . .
O64 V10 V9 121.58(16) . .
O61 V10 V9 40.24(15) . .
O74 V10 V9 121.74(16) . .
V13 V10 V9 136.05(7) . .
O95 V11 O80 106.7(3) . .
O95 V11 O91 107.6(2) . .
O80 V11 O91 92.9(2) . .
O95 V11 O55 106.6(2) . .
O80 V11 O55 77.7(2) . .
O91 V11 O55 145.8(2) . .
O95 V11 O36 106.6(3) . .
O80 V11 O36 146.7(2) . .
O91 V11 O36 77.4(2) . .
O55 V11 O36 92.5(2) . .
O95 V11 V14 110.1(2) . .
O80 V11 V14 38.74(14) . .
O91 V11 V14 125.17(16) . .
O55 V11 V14 38.97(14) . .
O36 V11 V14 125.38(15) . .
O95 V11 V4 114.0(2) . .
O80 V11 V4 123.14(15) . .
O91 V11 V4 38.41(15) . .
O55 V11 V4 122.89(16) . .
O36 V11 V4 39.08(14) . .
V14 V11 V4 135.83(6) . .
O112 V12 O71 110.0(3) . .
O112 V12 O69 111.3(3) . .
O71 V12 O69 138.7(2) . .
O112 V12 O37 106.3(3) . .
O71 V12 O37 91.3(2) . .
O69 V12 O37 77.6(2) . .
O112 V12 O67 106.7(3) . .
O71 V12 O67 78.2(2) . .
O69 V12 O67 89.8(2) . .
O37 V12 O67 147.0(2) . .
O112 V12 V8 112.7(2) . .
O71 V12 V8 122.16(15) . .
O69 V12 V8 37.31(15) . .
O37 V12 V8 40.36(14) . .
O67 V12 V8 122.25(16) . .
O112 V12 V13 110.6(2) . .
O71 V12 V13 37.71(14) . .
O69 V12 V13 122.31(16) . .
O37 V12 V13 124.59(15) . .
O67 V12 V13 40.72(14) . .
V8 V12 V13 136.72(7) . .
O109 V13 O71 111.9(3) . .
O109 V13 O64 111.3(3) . .
O71 V13 O64 83.3(2) . .
O109 V13 O74 108.9(3) . .
O71 V13 O74 139.0(2) . .
O64 V13 O74 79.2(2) . .
O109 V13 O67 109.3(3) . .
O71 V13 O67 78.6(2) . .
O64 V13 O67 139.3(2) . .
O74 V13 O67 91.1(2) . .
O109 V13 V14 115.9(2) . .
O71 V13 V14 41.45(15) . .
O64 V13 V14 42.11(15) . .
O74 V13 V14 114.91(16) . .
O67 V13 V14 114.05(16) . .
O109 V13 V10 113.2(2) . .
O71 V13 V10 115.69(16) . .
O64 V13 V10 38.51(15) . .
O74 V13 V10 40.92(15) . .
O67 V13 V10 123.53(16) . .
V14 V13 V10 78.07(8) . .
O109 V13 V12 113.7(2) . .
O71 V13 V12 37.94(15) . .
O64 V13 V12 115.51(15) . .
O74 V13 V12 123.56(15) . .
O67 V13 V12 40.93(15) . .
V14 V13 V12 77.05(6) . .
V10 V13 V12 132.75(6) . .
O102 V14 O71 109.6(2) . .
O102 V14 O64 109.4(3) . .
O71 V14 O64 84.6(2) . .
O102 V14 O80 106.3(2) . .
O71 V14 O80 88.7(2) . .
O64 V14 O80 143.9(2) . .
O102 V14 O55 107.5(2) . .
O71 V14 O55 142.7(2) . .
O64 V14 O55 87.5(2) . .
O80 V14 O55 76.7(2) . .
O102 V14 V13 113.04(19) . .
O71 V14 V13 42.26(15) . .
O64 V14 V13 42.63(15) . .
O80 V14 V13 124.45(15) . .
O55 V14 V13 123.21(16) . .
O102 V14 V11 110.32(19) . .
O71 V14 V11 120.32(16) . .
O64 V14 V11 120.12(17) . .
O80 V14 V11 38.20(14) . .
O55 V14 V11 38.51(14) . .
V13 V14 V11 136.63(6) . .
O93 V15 O43 109.4(3) . .
O93 V15 O46 109.1(3) . .
O43 V15 O46 141.5(2) . .
O93 V15 O34 106.9(3) . .
O43 V15 O34 89.8(2) . .
O46 V15 O34 77.2(2) . .
O93 V15 O60 108.7(3) . .
O43 V15 O60 79.3(2) . .
O46 V15 O60 90.5(2) . .
O34 V15 O60 144.3(2) . .
O93 V15 V16 112.6(2) . .
O43 V15 V16 38.66(14) . .
O46 V15 V16 123.35(16) . .
O34 V15 V16 122.44(15) . .
O60 V15 V16 40.74(14) . .
O93 V15 V18 109.4(2) . .
O43 V15 V18 123.23(16) . .
O46 V15 V18 37.84(15) . .
O34 V15 V18 39.67(14) . .
O60 V15 V18 123.49(15) . .
V16 V15 V18 137.99(6) . .
O89 V16 O54 112.9(3) . .
O89 V16 O43 111.9(3) . .
O54 V16 O43 83.6(2) . .
O89 V16 O60 108.4(2) . .
O54 V16 O60 138.6(2) . .
O43 V16 O60 79.5(2) . .
O89 V16 O70 107.9(3) . .
O54 V16 O70 78.3(2) . .
O43 V16 O70 140.1(2) . .
O60 V16 O70 91.1(2) . .
O89 V16 V17 115.7(2) . .
O54 V16 V17 42.19(15) . .
O43 V16 V17 41.90(14) . .
O60 V16 V17 115.52(15) . .
O70 V16 V17 115.40(15) . .
O89 V16 V15 114.2(2) . .
O54 V16 V15 115.12(15) . .
O43 V16 V15 38.40(14) . .
O60 V16 V15 41.24(14) . .
O70 V16 V15 123.55(16) . .
V17 V16 V15 77.76(7) . .
O89 V16 V22 114.6(2) . .
O54 V16 V22 37.75(14) . .
O43 V16 V22 115.24(15) . .
O60 V16 V22 122.29(15) . .
O70 V16 V22 40.62(14) . .
V17 V16 V22 77.73(8) . .
V15 V16 V22 130.93(6) . .
O101 V17 O43 108.7(3) . .
O101 V17 O54 109.9(3) . .
O43 V17 O54 84.4(2) . .
O101 V17 O86 107.6(3) . .
O43 V17 O86 89.0(2) . .
O54 V17 O86 142.1(2) . .
O101 V17 O51 108.2(3) . .
O43 V17 O51 142.7(2) . .
O54 V17 O51 88.4(2) . .
O86 V17 O51 74.7(2) . .
O101 V17 V16 111.4(2) . .
O43 V17 V16 42.48(15) . .
O54 V17 V16 42.42(14) . .
O86 V17 V16 124.93(16) . .
O51 V17 V16 124.62(15) . .
O101 V17 V19 114.6(2) . .
O43 V17 V19 117.86(16) . .
O54 V17 V19 117.55(15) . .
O86 V17 V19 37.16(14) . .
O51 V17 V19 37.63(15) . .
V16 V17 V19 133.95(6) . .
O104 V18 O78 113.3(3) . .
O104 V18 O46 109.9(3) . .
O78 V18 O46 84.6(2) . .
O104 V18 O34 108.8(3) . .
O78 V18 O34 137.8(2) . .
O46 V18 O34 78.0(2) . .
O104 V18 O58 108.2(3) . .
O78 V18 O58 78.7(2) . .
O46 V18 O58 141.8(2) . .
O34 V18 O58 91.7(2) . .
O104 V18 V20 115.5(2) . .
O78 V18 V20 42.83(15) . .
O46 V18 V20 42.18(15) . .
O34 V18 V20 113.68(15) . .
O58 V18 V20 116.39(15) . .
O104 V18 V15 111.2(2) . .
O78 V18 V15 116.49(17) . .
O46 V18 V15 38.05(15) . .
O34 V18 V15 40.26(14) . .
O58 V18 V15 125.24(16) . .
V20 V18 V15 77.86(6) . .
O104 V18 V21 115.1(2) . .
O78 V18 V21 38.05(15) . .
O46 V18 V21 116.91(16) . .
O34 V18 V21 122.45(15) . .
O58 V18 V21 40.77(14) . .
V20 V18 V21 78.69(5) . .
V15 V18 V21 133.41(7) . .
O83 V19 O75 106.5(2) . .
O83 V19 O86 107.2(2) . .
O75 V19 O86 93.5(2) . .
O83 V19 O49 106.9(2) . .
O75 V19 O49 76.9(2) . .
O86 V19 O49 145.9(2) . .
O83 V19 O51 106.9(2) . .
O75 V19 O51 146.5(2) . .
O86 V19 O51 76.9(2) . .
O49 V19 O51 93.1(2) . .
O83 V19 V26 110.1(2) . .
O75 V19 V26 38.48(14) . .
O86 V19 V26 125.55(16) . .
O49 V19 V26 38.49(15) . .
O51 V19 V26 125.51(16) . .
O83 V19 V17 113.99(19) . .
O75 V19 V17 123.40(15) . .
O86 V19 V17 38.33(15) . .
O49 V19 V17 123.11(16) . .
O51 V19 V17 38.67(14) . .
V26 V19 V17 135.93(6) . .
O96 V20 O46 109.4(3) . .
O96 V20 O78 108.2(3) . .
O46 V20 O78 84.1(2) . .
O96 V20 O92 108.0(3) . .
O46 V20 O92 142.4(2) . .
O78 V20 O92 88.6(2) . .
O96 V20 O77 107.4(3) . .
O46 V20 O77 89.2(2) . .
O78 V20 O77 144.0(2) . .
O92 V20 O77 75.6(2) . .
O96 V20 V18 111.3(2) . .
O46 V20 V18 42.39(15) . .
O78 V20 V18 42.03(15) . .
O92 V20 V18 123.98(16) . .
O77 V20 V18 125.42(16) . .
O96 V20 V25 112.5(2) . .
O46 V20 V25 119.66(16) . .
O78 V20 V25 119.75(16) . .
O92 V20 V25 37.64(15) . .
O77 V20 V25 37.93(15) . .
V18 V20 V25 136.20(7) . .
O115 V21 O65 108.8(3) . .
O115 V21 O78 112.2(3) . .
O65 V21 O78 139.0(2) . .
O115 V21 O58 107.1(3) . .
O65 V21 O58 91.1(2) . .
O78 V21 O58 77.5(2) . .
O115 V21 O85 106.0(3) . .
O65 V21 O85 78.5(2) . .
O78 V21 O85 89.8(2) . .
O58 V21 O85 146.8(2) . .
O115 V21 V27 109.9(2) . .
O65 V21 V27 38.09(14) . .
O78 V21 V27 121.96(17) . .
O58 V21 V27 124.32(15) . .
O85 V21 V27 40.60(15) . .
O115 V21 V18 113.5(2) . .
O65 V21 V18 122.28(15) . .
O78 V21 V18 37.40(15) . .
O58 V21 V18 40.23(14) . .
O85 V21 V18 122.47(16) . .
V27 V21 V18 136.60(6) . .
O117 V22 O54 110.5(2) . .
O117 V22 O29 110.5(3) . .
O54 V22 O29 139.0(2) . .
O117 V22 O76 106.3(3) . .
O54 V22 O76 90.5(2) . .
O29 V22 O76 77.6(2) . .
O117 V22 O70 107.4(3) . .
O54 V22 O70 79.0(2) . .
O29 V22 O70 89.5(2) . .
O76 V22 O70 146.3(2) . .
O117 V22 V23 109.6(2) . .
O54 V22 V23 123.46(15) . .
O29 V22 V23 37.57(14) . .
O76 V22 V23 40.42(14) . .
O70 V22 V23 123.26(15) . .
O117 V22 V16 112.8(2) . .
O54 V22 V16 38.04(14) . .
O29 V22 V16 121.47(16) . .
O76 V22 V16 123.20(16) . .
O70 V22 V16 41.03(14) . .
V23 V22 V16 137.56(6) . .
O113 V23 O29 110.2(3) . .
O113 V23 O84 113.3(3) . .
O29 V23 O84 85.8(2) . .
O113 V23 O76 107.7(3) . .
O29 V23 O76 77.8(2) . .
O84 V23 O76 138.9(2) . .
O113 V23 O63 109.5(3) . .
O29 V23 O63 140.3(2) . .
O84 V23 O63 77.4(2) . .
O76 V23 O63 91.7(2) . .
O113 V23 V24 114.2(2) . .
O29 V23 V24 43.12(15) . .
O84 V23 V24 43.37(15) . .
O76 V23 V24 115.52(15) . .
O63 V23 V24 115.92(15) . .
O113 V23 V22 110.4(2) . .
O29 V23 V22 37.67(15) . .
O84 V23 V22 117.71(15) . .
O76 V23 V22 40.50(14) . .
O63 V23 V22 124.99(15) . .
V24 V23 V22 79.06(6) . .
O113 V23 V28 115.9(2) . .
O29 V23 V28 116.54(17) . .
O84 V23 V28 37.16(15) . .
O76 V23 V28 122.66(16) . .
O63 V23 V28 40.28(14) . .
V24 V23 V28 78.46(7) . .
V22 V23 V28 133.44(6) . .
O120 V24 O29 110.2(3) . .
O120 V24 O84 108.1(3) . .
O29 V24 O84 85.9(2) . .
O120 V24 O98 107.5(3) . .
O29 V24 O98 141.8(2) . .
O84 V24 O98 88.4(2) . .
O120 V24 O47 108.6(3) . .
O29 V24 O47 86.9(2) . .
O84 V24 O47 142.8(2) . .
O98 V24 O47 75.3(2) . .
O120 V24 V23 110.4(2) . .
O29 V24 V23 43.24(15) . .
O84 V24 V23 43.40(15) . .
O98 V24 V23 125.58(16) . .
O47 V24 V23 124.58(15) . .
O120 V24 V25 113.1(2) . .
O29 V24 V25 117.30(16) . .
O84 V24 V25 119.07(17) . .
O98 V24 V25 37.79(15) . .
O47 V24 V25 37.53(14) . .
V23 V24 V25 136.41(7) . .
O57 V25 O47 108.6(3) . .
O57 V25 O92 108.9(3) . .
O47 V25 O92 142.5(2) . .
O57 V25 O77 107.8(3) . .
O47 V25 O77 91.9(2) . .
O92 V25 O77 77.4(2) . .
O57 V25 O98 107.5(3) . .
O47 V25 O98 77.0(2) . .
O92 V25 O98 91.1(2) . .
O77 V25 O98 144.7(2) . .
O57 V25 V20 113.7(2) . .
O47 V25 V20 122.30(16) . .
O92 V25 V20 38.34(16) . .
O77 V25 V20 39.08(15) . .
O98 V25 V20 122.16(15) . .
O57 V25 V24 113.5(2) . .
O47 V25 V24 38.68(15) . .
O92 V25 V24 121.04(17) . .
O77 V25 V24 122.87(16) . .
O98 V25 V24 38.35(15) . .
V20 V25 V24 132.83(5) . .
O94 V26 O65 108.8(2) . .
O94 V26 O62 109.5(2) . .
O65 V26 O62 85.0(2) . .
O94 V26 O49 107.6(2) . .
O65 V26 O49 143.2(2) . .
O62 V26 O49 87.6(2) . .
O94 V26 O75 106.4(2) . .
O65 V26 O75 89.2(2) . .
O62 V26 O75 143.6(2) . .
O49 V26 O75 75.8(2) . .
O94 V26 V27 112.92(19) . .
O65 V26 V27 42.44(15) . .
O62 V26 V27 42.79(15) . .
O49 V26 V27 123.49(16) . .
O75 V26 V27 124.72(15) . .
O94 V26 V19 110.33(19) . .
O65 V26 V19 120.81(16) . .
O62 V26 V19 119.91(16) . .
O49 V26 V19 38.01(14) . .
O75 V26 V19 37.88(14) . .
V27 V26 V19 136.75(6) . .
O114 V27 O65 111.3(3) . .
O114 V27 O62 111.7(3) . .
O65 V27 O62 83.6(2) . .
O114 V27 O85 109.0(3) . .
O65 V27 O85 78.7(2) . .
O62 V27 O85 139.2(2) . .
O114 V27 O68 109.1(3) . .
O65 V27 O68 139.5(2) . .
O62 V27 O68 78.9(2) . .
O85 V27 O68 91.3(2) . .
O114 V27 V26 116.0(2) . .
O65 V27 V26 41.58(14) . .
O62 V27 V26 42.19(14) . .
O85 V27 V26 114.00(15) . .
O68 V27 V26 114.70(16) . .
O114 V27 V28 113.6(2) . .
O65 V27 V28 115.90(16) . .
O62 V27 V28 38.31(14) . .
O85 V27 V28 123.54(16) . .
O68 V27 V28 40.78(15) . .
V26 V27 V28 77.95(8) . .
O114 V27 V21 113.6(2) . .
O65 V27 V21 37.91(15) . .
O62 V27 V21 115.34(15) . .
O85 V27 V21 40.98(14) . .
O68 V27 V21 123.58(16) . .
V26 V27 V21 76.87(6) . .
V28 V27 V21 132.43(6) . .
O45 V28 O84 111.4(3) . .
O45 V28 O62 110.1(3) . .
O84 V28 O62 138.5(2) . .
O45 V28 O68 106.1(3) . .
O84 V28 O68 89.8(2) . .
O62 V28 O68 79.1(2) . .
O45 V28 O63 107.3(3) . .
O84 V28 O63 77.1(2) . .
O62 V28 O63 90.6(2) . .
O68 V28 O63 146.6(2) . .
O45 V28 V27 110.5(2) . .
O84 V28 V27 122.00(16) . .
O62 V28 V27 38.54(15) . .
O68 V28 V27 40.76(15) . .
O63 V28 V27 124.33(16) . .
O45 V28 V23 113.2(2) . .
O84 V28 V23 36.97(15) . .
O62 V28 V23 121.56(15) . .
O68 V28 V23 121.98(16) . .
O63 V28 V23 40.22(14) . .
V27 V28 V23 136.26(6) . .
O60 As1 O77 99.1(2) . .
O60 As1 O48 99.7(2) . .
O77 As1 O48 98.9(2) . .
O70 As2 O48 99.2(2) . .
O70 As2 O47 100.2(2) . .
O48 As2 O47 99.1(2) . .
O76 As3 O51 98.7(2) . .
O76 As3 O32 99.7(2) . .
O51 As3 O32 99.2(2) . .
O63 As4 O49 99.0(2) . .
O63 As4 O32 100.0(2) . .
O49 As4 O32 98.2(2) . .
O34 As5 O86 97.3(2) . .
O34 As5 O33 99.5(2) . .
O86 As5 O33 98.4(2) . .
O58 As6 O33 100.2(2) . .
O58 As6 O75 96.6(2) . .
O33 As6 O75 98.2(2) . .
O85 As7 O92 99.4(2) . .
O85 As7 O90 100.0(2) . .
O92 As7 O90 97.8(2) . .
O68 As8 O90 100.1(2) . .
O68 As8 O98 99.8(2) . .
O90 As8 O98 98.6(2) . .
O87 As9 O36 98.6(2) . .
O87 As9 O31 99.9(2) . .
O36 As9 O31 99.7(2) . .
O61 As10 O55 98.9(2) . .
O61 As10 O31 99.8(2) . .
O55 As10 O31 98.3(2) . .
O37 As11 O41 99.8(2) . .
O37 As11 O80 97.3(2) . .
O41 As11 O80 98.8(2) . .
O42 As12 O41 99.9(2) . .
O42 As12 O91 97.2(2) . .
O41 As12 O91 98.4(2) . .
O52 As13 O105 98.7(2) . .
O52 As13 O59 99.8(2) . .
O105 As13 O59 98.4(2) . .
O66 As14 O81 99.8(2) . .
O66 As14 O59 99.2(2) . .
O81 As14 O59 99.1(2) . .
O67 As15 O73 99.6(2) . .
O67 As15 O106 99.6(2) . .
O73 As15 O106 98.2(3) . .
O74 As16 O72 100.0(2) . .
O74 As16 O106 99.9(3) . .
O72 As16 O106 98.4(2) . .
O104 Cd1 N1 162.3(2) . .
O104 Cd1 N4 96.6(2) . .
N1 Cd1 N4 100.7(2) . .
O104 Cd1 O102 91.8(2) . .
N1 Cd1 O102 92.6(2) . .
N4 Cd1 O102 88.6(2) . .
O104 Cd1 N2 89.4(2) . .
N1 Cd1 N2 72.9(2) . .
N4 Cd1 N2 168.9(2) . .
O102 Cd1 N2 100.5(2) . .
O104 Cd1 N3 90.1(2) . .
N1 Cd1 N3 91.6(2) . .
N4 Cd1 N3 71.3(2) . .
O102 Cd1 N3 159.9(2) . .
N2 Cd1 N3 99.4(2) . .
O88 Cd2 N7 96.4(2) 1_455 .
O88 Cd2 N5 162.1(2) 1_455 .
N7 Cd2 N5 101.1(2) . .
O88 Cd2 O94 91.8(2) 1_455 .
N7 Cd2 O94 88.7(2) . .
N5 Cd2 O94 92.4(2) . .
O88 Cd2 N6 89.9(2) 1_455 .
N7 Cd2 N6 168.6(2) . .
N5 Cd2 N6 72.2(2) . .
O94 Cd2 N6 100.6(2) . .
O88 Cd2 N8 90.0(2) 1_455 .
N7 Cd2 N8 71.3(2) . .
N5 Cd2 N8 92.0(2) . .
O94 Cd2 N8 160.0(2) . .
N6 Cd2 N8 99.4(2) . .
N14 Cd3 N11 99.1(3) . .
N14 Cd3 N9 95.7(3) . .
N11 Cd3 N9 101.7(2) . .
N14 Cd3 N10 161.3(3) . .
N11 Cd3 N10 97.3(3) . .
N9 Cd3 N10 72.1(3) . .
N14 Cd3 N12 95.6(3) . .
N11 Cd3 N12 72.8(3) . .
N9 Cd3 N12 168.1(3) . .
N10 Cd3 N12 97.8(3) . .
N14 Cd3 N13 72.2(3) . .
N11 Cd3 N13 165.5(3) . .
N9 Cd3 N13 90.8(3) . .
N10 Cd3 N13 93.4(3) . .
N12 Cd3 N13 96.2(3) . .
N17 Cd4 N20 98.6(3) . .
N17 Cd4 N18 72.5(3) . .
N20 Cd4 N18 95.8(3) . .
N17 Cd4 N15 101.9(2) . .
N20 Cd4 N15 95.6(3) . .
N18 Cd4 N15 168.0(3) . .
N17 Cd4 N19 165.8(3) . .
N20 Cd4 N19 72.5(3) . .
N18 Cd4 N19 97.1(3) . .
N15 Cd4 N19 90.1(2) . .
N17 Cd4 N16 97.6(3) . .
N20 Cd4 N16 161.5(3) . .
N18 Cd4 N16 97.7(3) . .
N15 Cd4 N16 72.2(3) . .
N19 Cd4 N16 93.2(3) . .
V24 O29 V23 93.6(2) . .
V24 O29 V22 151.7(3) . .
V23 O29 V22 104.8(2) . .
V6 O30 V9 94.1(2) . .
V6 O30 V5 151.1(3) . .
V9 O30 V5 104.6(2) . .
As10 O31 As9 131.4(3) . .
As4 O32 As3 131.8(3) . .
As6 O33 As5 132.1(3) . .
As5 O34 V18 137.4(3) . .
As5 O34 V15 122.4(3) . .
V18 O34 V15 100.1(2) . .
V1 O35 V4 148.2(3) . .
V1 O35 V2 103.0(2) . .
V4 O35 V2 95.5(2) . .
As9 O36 V11 133.4(3) . .
As9 O36 V4 123.6(3) . .
V11 O36 V4 103.0(2) . .
As11 O37 V8 136.9(3) . .
As11 O37 V12 123.4(3) . .
V8 O37 V12 98.7(2) . .
V7 O39 V8 95.7(2) . .
V7 O39 V1 147.6(3) . .
V8 O39 V1 104.0(2) . .
V5 O40 V4 148.3(3) . .
V5 O40 V2 104.2(2) . .
V4 O40 V2 95.3(2) . .
As11 O41 As12 131.7(3) . .
As12 O42 V8 137.1(3) . .
As12 O42 V1 122.7(3) . .
V8 O42 V1 100.1(2) . .
V17 O43 V15 147.8(3) . .
V17 O43 V16 95.6(2) . .
V15 O43 V16 102.9(2) . .
V20 O46 V18 95.4(2) . .
V20 O46 V15 148.0(3) . .
V18 O46 V15 104.1(2) . .
As2 O47 V25 134.4(3) . .
As2 O47 V24 121.6(3) . .
V25 O47 V24 103.8(2) . .
As2 O48 As1 131.2(3) . .
As4 O49 V19 134.1(3) . .
As4 O49 V26 121.5(3) . .
V19 O49 V26 103.5(2) . .
As3 O51 V19 133.3(3) . .
As3 O51 V17 123.0(3) . .
V19 O51 V17 103.7(2) . .
As13 O52 V2 137.3(3) . .
As13 O52 V1 124.3(3) . .
V2 O52 V1 98.2(2) . .
V22 O54 V17 148.6(3) . .
V22 O54 V16 104.2(2) . .
V17 O54 V16 95.4(2) . .
As10 O55 V11 134.8(3) . .
As10 O55 V14 121.8(3) . .
V11 O55 V14 102.5(2) . .
V6 O56 V9 93.7(2) . .
V6 O56 V10 149.5(3) . .
V9 O56 V10 105.2(2) . .
As6 O58 V18 136.4(3) . .
As6 O58 V21 123.8(3) . .
V18 O58 V21 99.0(2) . .
As14 O59 As13 131.2(3) . .
As1 O60 V16 137.4(3) . .
As1 O60 V15 124.4(3) . .
V16 O60 V15 98.0(2) . .
As10 O61 V9 137.2(3) . .
As10 O61 V10 122.0(3) . .
V9 O61 V10 99.5(2) . .
V26 O62 V28 148.0(3) . .
V26 O62 V27 95.0(2) . .
V28 O62 V27 103.2(2) . .
As4 O63 V23 137.2(3) . .
As4 O63 V28 122.0(3) . .
V23 O63 V28 99.5(2) . .
V14 O64 V13 95.3(2) . .
V14 O64 V10 147.9(3) . .
V13 O64 V10 103.1(2) . .
V26 O65 V21 146.5(3) . .
V26 O65 V27 96.0(2) . .
V21 O65 V27 104.0(2) . .
As14 O66 V5 123.1(3) . .
As14 O66 V2 137.6(3) . .
V5 O66 V2 98.7(2) . .
As15 O67 V13 137.9(3) . .
As15 O67 V12 123.3(3) . .
V13 O67 V12 98.4(2) . .
As8 O68 V27 137.6(3) . .
As8 O68 V28 123.6(3) . .
V27 O68 V28 98.5(2) . .
V8 O69 V7 95.3(2) . .
V8 O69 V12 104.4(2) . .
V7 O69 V12 148.2(3) . .
As2 O70 V22 123.3(3) . .
As2 O70 V16 137.6(3) . .
V22 O70 V16 98.3(2) . .
V14 O71 V13 96.3(2) . .
V14 O71 V12 147.3(3) . .
V13 O71 V12 104.3(2) . .
As16 O72 V3 133.9(3) . .
As16 O72 V6 121.9(3) . .
V3 O72 V6 104.1(2) . .
As15 O73 V3 134.4(3) . .
As15 O73 V7 121.3(3) . .
V3 O73 V7 103.9(2) . .
As16 O74 V13 137.6(3) . .
As16 O74 V10 123.6(3) . .
V13 O74 V10 98.4(2) . .
As6 O75 V19 133.5(3) . .
As6 O75 V26 122.1(3) . .
V19 O75 V26 103.6(2) . .
As3 O76 V23 137.6(3) . .
As3 O76 V22 123.3(3) . .
V23 O76 V22 99.1(2) . .
As1 O77 V25 134.4(3) . .
As1 O77 V20 122.6(3) . .
V25 O77 V20 103.0(2) . .
V18 O78 V21 104.6(2) . .
V18 O78 V20 95.1(2) . .
V21 O78 V20 148.7(3) . .
As11 O80 V11 133.5(3) . .
As11 O80 V14 122.7(3) . .
V11 O80 V14 103.1(2) . .
As14 O81 V3 134.3(3) . .
As14 O81 V6 121.5(3) . .
V3 O81 V6 104.0(2) . .
V24 O84 V23 93.2(2) . .
V24 O84 V28 149.6(3) . .
V23 O84 V28 105.9(2) . .
As7 O85 V27 137.6(3) . .
As7 O85 V21 123.5(3) . .
V27 O85 V21 98.4(2) . .
As5 O86 V19 134.1(3) . .
As5 O86 V17 121.4(3) . .
V19 O86 V17 104.5(2) . .
As9 O87 V9 137.3(3) . .
As9 O87 V5 123.6(3) . .
V9 O87 V5 99.1(2) . .
V8 O88 Cd2 156.3(3) . 1_655
As8 O90 As7 131.2(3) . .
As12 O91 V11 134.4(3) . .
As12 O91 V4 121.4(3) . .
V11 O91 V4 104.2(2) . .
As7 O92 V25 134.6(3) . .
As7 O92 V20 120.9(3) . .
V25 O92 V20 104.0(2) . .
V26 O94 Cd2 155.6(3) . .
As8 O98 V25 133.9(3) . .
As8 O98 V24 122.2(3) . .
V25 O98 V24 103.9(2) . .
V14 O102 Cd1 155.6(3) . .
V18 O104 Cd1 156.7(3) . .
As13 O105 V3 134.7(3) . .
As13 O105 V7 122.1(3) . .
V3 O105 V7 103.1(2) . .
As16 O106 As15 131.5(3) . .
N1 C1 C2 124.1(7) . .
N1 C1 H1 117.9 . .
C2 C1 H1 117.9 . .
C1 C2 C3 116.4(7) . .
C1 C2 C12 121.4(8) . .
C3 C2 C12 122.2(8) . .
C2 C3 C4 119.6(7) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C5 C4 C3 120.3(7) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
N1 C5 C4 120.2(7) . .
N1 C5 C6 116.8(6) . .
C4 C5 C6 123.0(7) . .
N2 C6 C7 119.9(7) . .
N2 C6 C5 118.5(6) . .
C7 C6 C5 121.5(7) . .
C8 C7 C6 119.9(8) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C9 C8 C7 120.4(8) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C10 116.9(8) . .
C8 C9 C11 120.9(9) . .
C10 C9 C11 122.2(9) . .
N2 C10 C9 123.2(8) . .
N2 C10 H10 118.4 . .
C9 C10 H10 118.4 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C2 C12 H12A 109.5 . .
C2 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C2 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N5 C13 C14 124.4(7) . .
N5 C13 H13 117.8 . .
C14 C13 H13 117.8 . .
C13 C14 C15 116.3(7) . .
C13 C14 C24 122.1(8) . .
C15 C14 C24 121.5(8) . .
C14 C15 C16 120.0(7) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C17 C16 C15 119.8(7) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
N5 C17 C16 120.2(7) . .
N5 C17 C18 117.6(6) . .
C16 C17 C18 122.1(7) . .
N6 C18 C19 120.7(7) . .
N6 C18 C17 117.2(6) . .
C19 C18 C17 122.0(7) . .
C20 C19 C18 118.8(8) . .
C20 C19 H19 120.6 . .
C18 C19 H19 120.6 . .
C19 C20 C21 121.2(8) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C20 C21 C22 116.8(8) . .
C20 C21 C23 121.3(8) . .
C22 C21 C23 121.8(8) . .
N6 C22 C21 123.2(8) . .
N6 C22 H22 118.4 . .
C21 C22 H22 118.4 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C14 C24 H24A 109.5 . .
C14 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C14 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N7 C25 C26 123.3(8) . .
N7 C25 H25 118.3 . .
C26 C25 H25 118.3 . .
C27 C26 C25 116.0(8) . .
C27 C26 C36 124.8(8) . .
C25 C26 C36 119.3(8) . .
C28 C27 C26 121.5(8) . .
C28 C27 H27 119.2 . .
C26 C27 H27 119.2 . .
C27 C28 C29 119.6(8) . .
C27 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
N7 C29 C28 120.6(7) . .
N7 C29 C30 116.3(6) . .
C28 C29 C30 123.0(7) . .
N8 C30 C31 119.6(7) . .
N8 C30 C29 117.5(6) . .
C31 C30 C29 122.9(7) . .
C32 C31 C30 119.7(8) . .
C32 C31 H31 120.2 . .
C30 C31 H31 120.2 . .
C31 C32 C33 120.5(8) . .
C31 C32 H32 119.7 . .
C33 C32 H32 119.7 . .
C32 C33 C34 116.1(8) . .
C32 C33 C35 122.2(8) . .
C34 C33 C35 121.7(8) . .
N8 C34 C33 123.3(8) . .
N8 C34 H34 118.4 . .
C33 C34 H34 118.4 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C26 C36 H36A 109.5 . .
C26 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C26 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N9 C37 C38 124.5(8) . .
N9 C37 H37 117.8 . .
C38 C37 H37 117.8 . .
C39 C38 C37 116.4(9) . .
C39 C38 C48 122.1(9) . .
C37 C38 C48 121.5(9) . .
C38 C39 C40 121.0(10) . .
C38 C39 H39 119.5 . .
C40 C39 H39 119.5 . .
C39 C40 C41 120.1(9) . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
N9 C41 C40 119.6(9) . .
N9 C41 C42 115.6(9) . .
C40 C41 C42 124.8(8) . .
N10 C42 C43 118.5(11) . .
N10 C42 C41 117.5(8) . .
C43 C42 C41 123.9(11) . .
C44 C43 C42 121.9(13) . .
C44 C43 H43 119.1 . .
C42 C43 H43 119.1 . .
C43 C44 C45 120.9(12) . .
C43 C44 H44 119.5 . .
C45 C44 H44 119.5 . .
C44 C45 C46 115.9(11) . .
C44 C45 C47 124.7(13) . .
C46 C45 C47 119.2(14) . .
N10 C46 C45 122.5(12) . .
N10 C46 H46 118.7 . .
C45 C46 H46 118.7 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C38 C48 H48A 109.5 . .
C38 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C38 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N11 C49 C50 123.9(8) . .
N11 C49 H49 118.0 . .
C50 C49 H49 118.0 . .
C51 C50 C49 114.8(8) . .
C51 C50 C60 123.4(9) . .
C49 C50 C60 121.7(9) . .
C52 C51 C50 121.7(9) . .
C52 C51 H51 119.2 . .
C50 C51 H51 119.2 . .
C53 C52 C51 119.9(9) . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
N11 C53 C52 120.1(8) . .
N11 C53 C54 116.7(7) . .
C52 C53 C54 123.2(8) . .
N12 C54 C55 119.2(9) . .
N12 C54 C53 116.8(8) . .
C55 C54 C53 123.9(9) . .
C56 C55 C54 121.8(11) . .
C56 C55 H55 119.1 . .
C54 C55 H55 119.1 . .
C55 C56 C57 119.4(11) . .
C55 C56 H56 120.3 . .
C57 C56 H56 120.3 . .
C56 C57 C58 116.3(10) . .
C56 C57 C59 122.6(11) . .
C58 C57 C59 121.0(12) . .
N12 C58 C57 124.3(11) . .
N12 C58 H58 117.8 . .
C57 C58 H58 117.8 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C50 C60 H60A 109.5 . .
C50 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C50 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
N13 C61 C62 124.5(10) . .
N13 C61 H61 117.8 . .
C62 C61 H61 117.8 . .
C61 C62 C63 115.3(11) . .
C61 C62 C72 121.0(11) . .
C63 C62 C72 123.6(11) . .
C64 C63 C62 121.7(11) . .
C64 C63 H63 119.1 . .
C62 C63 H63 119.1 . .
C63 C64 C65 119.1(11) . .
C63 C64 H64 120.4 . .
C65 C64 H64 120.4 . .
N13 C65 C64 120.0(9) . .
N13 C65 C66 117.3(7) . .
C64 C65 C66 122.7(9) . .
N14 C66 C67 118.9(9) . .
N14 C66 C65 116.6(7) . .
C67 C66 C65 124.5(8) . .
C68 C67 C66 121.2(8) . .
C68 C67 H67 119.4 . .
C66 C67 H67 119.4 . .
C67 C68 C69 121.2(9) . .
C67 C68 H68 119.4 . .
C69 C68 H68 119.4 . .
C68 C69 C70 115.3(9) . .
C68 C69 C71 123.7(8) . .
C70 C69 C71 120.9(9) . .
N14 C70 C69 123.7(8) . .
N14 C70 H70 118.2 . .
C69 C70 H70 118.2 . .
C69 C71 H71A 109.5 . .
C69 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C69 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C62 C72 H72A 109.5 . .
C62 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C62 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
N15 C73 C74 123.6(9) . .
N15 C73 H73 118.2 . .
C74 C73 H73 118.2 . .
C75 C74 C73 116.3(9) . .
C75 C74 C84 123.4(9) . .
C73 C74 C84 120.3(9) . .
C76 C75 C74 120.5(9) . .
C76 C75 H75 119.8 . .
C74 C75 H75 119.8 . .
C75 C76 C77 121.0(9) . .
C75 C76 H76 119.5 . .
C77 C76 H76 119.5 . .
N15 C77 C76 119.2(9) . .
N15 C77 C78 116.0(8) . .
C76 C77 C78 124.8(9) . .
N16 C78 C79 118.3(11) . .
N16 C78 C77 117.8(8) . .
C79 C78 C77 123.8(11) . .
C80 C79 C78 121.7(13) . .
C80 C79 H79 119.1 . .
C78 C79 H79 119.1 . .
C79 C80 C81 121.2(13) . .
C79 C80 H80 119.4 . .
C81 C80 H80 119.4 . .
C80 C81 C82 115.8(11) . .
C80 C81 C83 124.4(13) . .
C82 C81 C83 119.7(15) . .
N16 C82 C81 121.7(12) . .
N16 C82 H82 119.1 . .
C81 C82 H82 119.1 . .
C81 C83 H83A 109.5 . .
C81 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C81 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C74 C84 H84A 109.5 . .
C74 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C74 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
N17 C85 C86 124.6(8) . .
N17 C85 H85 117.7 . .
C86 C85 H85 117.7 . .
C87 C86 C85 115.6(8) . .
C87 C86 C96 123.8(8) . .
C85 C86 C96 120.5(8) . .
C86 C87 C88 121.8(9) . .
C86 C87 H87 119.1 . .
C88 C87 H87 119.1 . .
C89 C88 C87 118.6(9) . .
C89 C88 H88 120.7 . .
C87 C88 H88 120.7 . .
N17 C89 C88 121.1(8) . .
N17 C89 C90 116.6(7) . .
C88 C89 C90 122.3(8) . .
N18 C90 C91 119.3(9) . .
N18 C90 C89 116.5(8) . .
C91 C90 C89 124.1(9) . .
C92 C91 C90 121.9(11) . .
C92 C91 H91 119.0 . .
C90 C91 H91 119.0 . .
C91 C92 C93 118.8(11) . .
C91 C92 H92 120.6 . .
C93 C92 H92 120.6 . .
C92 C93 C94 116.6(10) . .
C92 C93 C95 122.2(11) . .
C94 C93 C95 121.1(12) . .
N18 C94 C93 124.8(10) . .
N18 C94 H94 117.6 . .
C93 C94 H94 117.6 . .
C93 C95 H95A 109.5 . .
C93 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C93 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C86 C96 H96A 109.5 . .
C86 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C86 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
N19 C97 C98 125.1(11) . .
N19 C97 H97 117.4 . .
C98 C97 H97 117.4 . .
C99 C98 C97 115.1(11) . .
C99 C98 C108 124.0(11) . .
C97 C98 C108 120.9(12) . .
C100 C99 C98 121.4(11) . .
C100 C99 H99 119.3 . .
C98 C99 H99 119.3 . .
C99 C100 C101 119.7(11) . .
C99 C100 H100 120.2 . .
C101 C100 H100 120.2 . .
N19 C101 C100 120.0(10) . .
N19 C101 C102 117.1(8) . .
C100 C101 C102 122.8(10) . .
N20 C102 C103 117.4(9) . .
N20 C102 C101 118.0(8) . .
C103 C102 C101 124.6(8) . .
C104 C103 C102 121.3(8) . .
C104 C103 H103 119.4 . .
C102 C103 H103 119.4 . .
C103 C104 C105 121.3(9) . .
C103 C104 H104 119.3 . .
C105 C104 H104 119.3 . .
C104 C105 C106 114.6(9) . .
C104 C105 C107 123.1(9) . .
C106 C105 C107 122.2(9) . .
N20 C106 C105 124.7(9) . .
N20 C106 H106 117.6 . .
C105 C106 H106 117.6 . .
C105 C107 H10A 109.5 . .
C105 C107 H10B 109.5 . .
H10A C107 H10B 109.5 . .
C105 C107 H10C 109.5 . .
H10A C107 H10C 109.5 . .
H10B C107 H10C 109.5 . .
C98 C108 H10D 109.5 . .
C98 C108 H10E 109.5 . .
H10D C108 H10E 109.5 . .
C98 C108 H10F 109.5 . .
H10D C108 H10F 109.5 . .
H10E C108 H10F 109.5 . .
N4 C109 C110 124.2(8) . .
N4 C109 H109 117.9 . .
C110 C109 H109 117.9 . .
C111 C110 C109 115.8(8) . .
C111 C110 C119 123.9(8) . .
C109 C110 C119 120.3(8) . .
C112 C111 C110 122.0(8) . .
C112 C111 H111 119.0 . .
C110 C111 H111 119.0 . .
C111 C112 C113 119.2(8) . .
C111 C112 H112 120.4 . .
C113 C112 H112 120.4 . .
N4 C113 C112 120.0(7) . .
N4 C113 C114 116.3(6) . .
C112 C113 C114 123.7(7) . .
N3 C114 C115 120.2(8) . .
N3 C114 C113 117.9(6) . .
C115 C114 C113 121.9(7) . .
C116 C115 C114 118.8(8) . .
C116 C115 H115 120.6 . .
C114 C115 H115 120.6 . .
C117 C116 C115 121.3(8) . .
C117 C116 H116 119.3 . .
C115 C116 H116 119.3 . .
C116 C117 C118 116.5(8) . .
C116 C117 C120 123.2(8) . .
C118 C117 C120 120.4(8) . .
N3 C118 C117 122.9(8) . .
N3 C118 H118 118.6 . .
C117 C118 H118 118.6 . .
C110 C119 H11D 109.5 . .
C110 C119 H11E 109.5 . .
H11D C119 H11E 109.5 . .
C110 C119 H11F 109.5 . .
H11D C119 H11F 109.5 . .
H11E C119 H11F 109.5 . .
C117 C120 H12D 109.5 . .
C117 C120 H12E 109.5 . .
H12D C120 H12E 109.5 . .
C117 C120 H12F 109.5 . .
H12D C120 H12F 109.5 . .
H12E C120 H12F 109.5 . .
C1 N1 C5 119.2(6) . .
C1 N1 Cd1 124.6(5) . .
C5 N1 Cd1 115.5(5) . .
C6 N2 C10 119.7(7) . .
C6 N2 Cd1 115.1(5) . .
C10 N2 Cd1 124.9(5) . .
C118 N3 C114 120.4(7) . .
C118 N3 Cd1 123.0(5) . .
C114 N3 Cd1 116.4(5) . .
C109 N4 C113 118.9(7) . .
C109 N4 Cd1 123.6(5) . .
C113 N4 Cd1 117.0(5) . .
C17 N5 C13 119.2(6) . .
C17 N5 Cd2 115.5(5) . .
C13 N5 Cd2 124.7(5) . .
C18 N6 C22 119.2(6) . .
C18 N6 Cd2 116.2(5) . .
C22 N6 Cd2 124.4(5) . .
C29 N7 C25 118.9(7) . .
C29 N7 Cd2 117.5(5) . .
C25 N7 Cd2 123.2(5) . .
C34 N8 C30 120.8(7) . .
C34 N8 Cd2 122.7(5) . .
C30 N8 Cd2 116.4(5) . .
C37 N9 C41 118.3(8) . .
C37 N9 Cd3 123.8(6) . .
C41 N9 Cd3 116.2(6) . .
C46 N10 C42 120.2(9) . .
C46 N10 Cd3 123.6(8) . .
C42 N10 Cd3 116.2(6) . .
C49 N11 C53 119.5(7) . .
C49 N11 Cd3 122.8(6) . .
C53 N11 Cd3 116.4(5) . .
C58 N12 C54 119.0(9) . .
C58 N12 Cd3 125.0(7) . .
C54 N12 Cd3 115.9(6) . .
C65 N13 C61 119.3(8) . .
C65 N13 Cd3 116.1(6) . .
C61 N13 Cd3 124.4(6) . .
C70 N14 C66 119.5(7) . .
C70 N14 Cd3 123.3(6) . .
C66 N14 Cd3 117.2(6) . .
C73 N15 C77 119.5(8) . .
C73 N15 Cd4 123.3(6) . .
C77 N15 Cd4 115.6(6) . .
C78 N16 C82 121.2(9) . .
C78 N16 Cd4 115.9(6) . .
C82 N16 Cd4 123.0(8) . .
C89 N17 C85 118.2(7) . .
C89 N17 Cd4 116.4(5) . .
C85 N17 Cd4 124.1(6) . .
C94 N18 C90 118.5(8) . .
C94 N18 Cd4 124.9(7) . .
C90 N18 Cd4 116.4(6) . .
C101 N19 C97 118.7(8) . .
C101 N19 Cd4 116.1(6) . .
C97 N19 Cd4 125.0(7) . .
C106 N20 C102 120.5(8) . .
C106 N20 Cd4 123.8(6) . .
C102 N20 Cd4 115.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O111 1.556(5) .
V1 O35 1.891(5) .
V1 O39 1.895(5) .
V1 O42 1.956(5) .
V1 O52 1.976(5) .
V1 V2 2.974(3) .
V1 V8 2.982(2) .
V2 O100 1.562(5) .
V2 O35 1.909(5) .
V2 O40 1.912(5) .
V2 O52 1.959(5) .
V2 O66 1.981(5) .
V2 V4 2.815(2) .
V2 V5 3.003(3) .
V3 O103 1.550(5) .
V3 O81 1.933(5) .
V3 O105 1.946(5) .
V3 O73 1.948(5) .
V3 O72 1.957(5) .
V3 V7 3.091(3) .
V3 V6 3.096(2) .
V4 O97 1.550(5) .
V4 O35 1.896(5) .
V4 O40 1.898(5) .
V4 O91 1.982(5) .
V4 O36 2.002(5) .
V4 V11 3.094(3) .
V5 O108 1.582(5) .
V5 O30 1.892(5) .
V5 O40 1.894(5) .
V5 O87 1.970(5) .
V5 O66 1.976(5) .
V5 V9 2.993(3) .
V6 O118 1.563(5) .
V6 O30 1.876(5) .
V6 O56 1.890(5) .
V6 O72 1.970(5) .
V6 O81 1.995(5) .
V6 V9 2.758(2) .
V7 O99 1.549(5) .
V7 O39 1.883(5) .
V7 O69 1.909(5) .
V7 O73 1.975(5) .
V7 O105 2.000(5) .
V7 V8 2.795(3) .
V8 O88 1.589(5) .
V8 O69 1.872(5) .
V8 O39 1.888(5) .
V8 O42 1.933(5) .
V8 O37 1.959(5) .
V8 V12 2.990(3) .
V9 O119 1.569(5) .
V9 O56 1.891(5) .
V9 O30 1.891(5) .
V9 O87 1.963(5) .
V9 O61 1.975(5) .
V9 V10 3.015(2) .
V10 O44 1.571(5) .
V10 O56 1.904(5) .
V10 O64 1.912(5) .
V10 O61 1.977(5) .
V10 O74 1.979(5) .
V10 V13 2.990(3) .
V11 O95 1.551(5) .
V11 O80 1.935(5) .
V11 O91 1.939(5) .
V11 O55 1.944(5) .
V11 O36 1.951(5) .
V11 V14 3.048(2) .
V12 O112 1.562(5) .
V12 O71 1.904(5) .
V12 O69 1.912(5) .
V12 O37 1.981(5) .
V12 O67 1.987(5) .
V12 V13 3.001(3) .
V13 O109 1.568(5) .
V13 O71 1.895(5) .
V13 O64 1.904(5) .
V13 O74 1.971(5) .
V13 O67 1.978(5) .
V13 V14 2.800(2) .
V14 O102 1.585(5) .
V14 O71 1.865(5) .
V14 O64 1.885(5) .
V14 O80 1.958(5) .
V14 O55 1.963(5) .
V15 O93 1.552(5) .
V15 O43 1.895(5) .
V15 O46 1.901(5) .
V15 O34 1.963(5) .
V15 O60 1.980(5) .
V15 V16 2.974(3) .
V15 V18 2.991(2) .
V16 O89 1.576(5) .
V16 O54 1.903(5) .
V16 O43 1.906(5) .
V16 O60 1.960(5) .
V16 O70 1.987(5) .
V16 V17 2.809(2) .
V16 V22 2.994(2) .
V17 O101 1.550(5) .
V17 O43 1.885(5) .
V17 O54 1.895(5) .
V17 O86 1.987(5) .
V17 O51 1.994(5) .
V17 V19 3.101(3) .
V18 O104 1.584(5) .
V18 O78 1.878(5) .
V18 O46 1.892(5) .
V18 O34 1.939(5) .
V18 O58 1.958(5) .
V18 V20 2.794(3) .
V18 V21 2.994(3) .
V19 O83 1.549(5) .
V19 O75 1.933(5) .
V19 O86 1.935(5) .
V19 O49 1.938(5) .
V19 O51 1.949(5) .
V19 V26 3.060(2) .
V20 O96 1.544(5) .
V20 O46 1.885(5) .
V20 O78 1.907(5) .
V20 O92 1.974(5) .
V20 O77 1.998(5) .
V20 V25 3.088(3) .
V21 O115 1.566(5) .
V21 O65 1.895(5) .
V21 O78 1.906(5) .
V21 O58 1.979(5) .
V21 O85 1.984(5) .
V21 V27 2.992(2) .
V22 O117 1.582(5) .
V22 O54 1.891(5) .
V22 O29 1.892(5) .
V22 O76 1.969(5) .
V22 O70 1.970(5) .
V22 V23 2.994(3) .
V23 O113 1.575(5) .
V23 O29 1.887(5) .
V23 O84 1.892(5) .
V23 O76 1.966(5) .
V23 O63 1.981(5) .
V23 V24 2.750(2) .
V23 V28 3.026(2) .
V24 O120 1.559(5) .
V24 O29 1.883(5) .
V24 O84 1.891(5) .
V24 O98 1.975(5) .
V24 O47 1.989(5) .
V24 V25 3.090(2) .
V25 O57 1.548(5) .
V25 O47 1.938(5) .
V25 O92 1.943(5) .
V25 O77 1.948(5) .
V25 O98 1.950(5) .
V26 O94 1.583(5) .
V26 O65 1.871(5) .
V26 O62 1.890(5) .
V26 O49 1.959(5) .
V26 O75 1.959(5) .
V26 V27 2.804(2) .
V27 O114 1.574(5) .
V27 O65 1.902(5) .
V27 O62 1.912(5) .
V27 O85 1.968(5) .
V27 O68 1.972(5) .
V27 V28 2.988(3) .
V28 O45 1.572(5) .
V28 O84 1.900(5) .
V28 O62 1.902(5) .
V28 O68 1.973(5) .
V28 O63 1.984(5) .
As1 O60 1.720(5) .
As1 O77 1.744(5) .
As1 O48 1.764(6) .
As2 O70 1.720(5) .
As2 O48 1.742(5) .
As2 O47 1.747(5) .
As3 O76 1.719(5) .
As3 O51 1.738(5) .
As3 O32 1.761(5) .
As4 O63 1.716(5) .
As4 O49 1.743(5) .
As4 O32 1.753(5) .
As5 O34 1.716(5) .
As5 O86 1.751(5) .
As5 O33 1.755(5) .
As6 O58 1.720(5) .
As6 O33 1.755(5) .
As6 O75 1.758(5) .
As7 O85 1.718(5) .
As7 O92 1.747(5) .
As7 O90 1.765(6) .
As8 O68 1.722(5) .
As8 O90 1.741(6) .
As8 O98 1.748(5) .
As9 O87 1.720(5) .
As9 O36 1.734(5) .
As9 O31 1.759(5) .
As10 O61 1.722(5) .
As10 O55 1.734(5) .
As10 O31 1.746(5) .
As11 O37 1.721(5) .
As11 O41 1.751(5) .
As11 O80 1.757(5) .
As12 O42 1.722(5) .
As12 O41 1.754(5) .
As12 O91 1.755(5) .
As13 O52 1.724(5) .
As13 O105 1.738(5) .
As13 O59 1.767(5) .
As14 O66 1.725(5) .
As14 O81 1.742(5) .
As14 O59 1.749(5) .
As15 O67 1.717(5) .
As15 O73 1.732(5) .
As15 O106 1.764(6) .
As16 O74 1.723(5) .
As16 O72 1.742(5) .
As16 O106 1.746(6) .
Cd1 O104 2.205(5) .
Cd1 N1 2.270(6) .
Cd1 N4 2.276(6) .
Cd1 O102 2.276(5) .
Cd1 N2 2.288(6) .
Cd1 N3 2.295(6) .
Cd2 O88 2.213(5) 1_455
Cd2 N7 2.266(6) .
Cd2 N5 2.272(6) .
Cd2 O94 2.273(5) .
Cd2 N6 2.282(6) .
Cd2 N8 2.292(6) .
Cd3 N14 2.211(7) .
Cd3 N11 2.212(7) .
Cd3 N9 2.236(8) .
Cd3 N10 2.244(7) .
Cd3 N12 2.249(7) .
Cd3 N13 2.255(7) .
Cd4 N17 2.202(7) .
Cd4 N20 2.225(7) .
Cd4 N18 2.230(7) .
Cd4 N15 2.232(7) .
Cd4 N19 2.245(7) .
Cd4 N16 2.260(8) .
O88 Cd2 2.213(5) 1_655
C1 N1 1.310(9) .
C1 C2 1.355(10) .
C1 H1 0.9300 .
C2 C3 1.359(11) .
C2 C12 1.478(11) .
C3 C4 1.365(11) .
C3 H3 0.9300 .
C4 C5 1.342(10) .
C4 H4 0.9300 .
C5 N1 1.321(9) .
C5 C6 1.479(10) .
C6 N2 1.305(9) .
C6 C7 1.371(10) .
C7 C8 1.352(12) .
C7 H7 0.9300 .
C8 C9 1.348(12) .
C8 H8 0.9300 .
C9 C10 1.358(12) .
C9 C11 1.494(13) .
C10 N2 1.326(10) .
C10 H10 0.9300 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 N5 1.317(9) .
C13 C14 1.354(10) .
C13 H13 0.9300 .
C14 C15 1.362(11) .
C14 C24 1.478(11) .
C15 C16 1.366(11) .
C15 H15 0.9300 .
C16 C17 1.362(10) .
C16 H16 0.9300 .
C17 N5 1.316(9) .
C17 C18 1.464(10) .
C18 N6 1.308(9) .
C18 C19 1.363(10) .
C19 C20 1.342(11) .
C19 H19 0.9300 .
C20 C21 1.342(12) .
C20 H20 0.9300 .
C21 C22 1.349(11) .
C21 C23 1.483(13) .
C22 N6 1.316(10) .
C22 H22 0.9300 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 N7 1.314(10) .
C25 C26 1.382(11) .
C25 H25 0.9300 .
C26 C27 1.345(12) .
C26 C36 1.483(12) .
C27 C28 1.328(12) .
C27 H27 0.9300 .
C28 C29 1.369(10) .
C28 H28 0.9300 .
C29 N7 1.314(9) .
C29 C30 1.468(10) .
C30 N8 1.310(9) .
C30 C31 1.357(11) .
C31 C32 1.356(12) .
C31 H31 0.9300 .
C32 C33 1.359(12) .
C32 H32 0.9300 .
C33 C34 1.362(11) .
C33 C35 1.485(11) .
C34 N8 1.299(9) .
C34 H34 0.9300 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 N9 1.323(11) .
C37 C38 1.358(12) .
C37 H37 0.9300 .
C38 C39 1.326(12) .
C38 C48 1.495(13) .
C39 C40 1.356(14) .
C39 H39 0.9300 .
C40 C41 1.362(13) .
C40 H40 0.9300 .
C41 N9 1.331(10) .
C41 C42 1.448(13) .
C42 N10 1.315(12) .
C42 C43 1.365(13) .
C43 C44 1.319(17) .
C43 H43 0.9300 .
C44 C45 1.339(18) .
C44 H44 0.9300 .
C45 C46 1.397(15) .
C45 C47 1.485(16) .
C46 N10 1.315(12) .
C46 H46 0.9300 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 N11 1.317(10) .
C49 C50 1.362(12) .
C49 H49 0.9300 .
C50 C51 1.353(13) .
C50 C60 1.462(12) .
C51 C52 1.351(13) .
C51 H51 0.9300 .
C52 C53 1.335(12) .
C52 H52 0.9300 .
C53 N11 1.318(10) .
C53 C54 1.459(12) .
C54 N12 1.310(11) .
C54 C55 1.341(13) .
C55 C56 1.324(15) .
C55 H55 0.9300 .
C56 C57 1.344(16) .
C56 H56 0.9300 .
C57 C58 1.347(15) .
C57 C59 1.503(15) .
C58 N12 1.297(12) .
C58 H58 0.9300 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 N13 1.304(12) .
C61 C62 1.352(13) .
C61 H61 0.9300 .
C62 C63 1.357(17) .
C62 C72 1.475(15) .
C63 C64 1.316(16) .
C63 H63 0.9300 .
C64 C65 1.386(13) .
C64 H64 0.9300 .
C65 N13 1.300(11) .
C65 C66 1.440(12) .
C66 N14 1.326(10) .
C66 C67 1.362(12) .
C67 C68 1.325(13) .
C67 H67 0.9300 .
C68 C69 1.353(12) .
C68 H68 0.9300 .
C69 C70 1.379(12) .
C69 C71 1.454(13) .
C70 N14 1.314(11) .
C70 H70 0.9300 .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C73 N15 1.302(11) .
C73 C74 1.385(12) .
C73 H73 0.9300 .
C74 C75 1.349(12) .
C74 C84 1.489(13) .
C75 C76 1.344(14) .
C75 H75 0.9300 .
C76 C77 1.359(13) .
C76 H76 0.9300 .
C77 N15 1.341(10) .
C77 C78 1.444(13) .
C78 N16 1.305(12) .
C78 C79 1.368(13) .
C79 C80 1.306(17) .
C79 H79 0.9300 .
C80 C81 1.355(19) .
C80 H80 0.9300 .
C81 C82 1.389(16) .
C81 C83 1.488(16) .
C82 N16 1.321(12) .
C82 H82 0.9300 .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C85 N17 1.318(10) .
C85 C86 1.349(12) .
C85 H85 0.9300 .
C86 C87 1.336(12) .
C86 C96 1.483(12) .
C87 C88 1.353(13) .
C87 H87 0.9300 .
C88 C89 1.350(12) .
C88 H88 0.9300 .
C89 N17 1.313(10) .
C89 C90 1.440(12) .
C90 N18 1.304(11) .
C90 C91 1.368(13) .
C91 C92 1.325(15) .
C91 H91 0.9300 .
C92 C93 1.345(15) .
C92 H92 0.9300 .
C93 C94 1.358(14) .
C93 C95 1.504(14) .
C94 N18 1.300(12) .
C94 H94 0.9300 .
C95 H95A 0.9600 .
C95 H95B 0.9600 .
C95 H95C 0.9600 .
C96 H96A 0.9600 .
C96 H96B 0.9600 .
C96 H96C 0.9600 .
C97 N19 1.312(12) .
C97 C98 1.361(13) .
C97 H97 0.9300 .
C98 C99 1.349(17) .
C98 C108 1.474(15) .
C99 C100 1.337(17) .
C99 H99 0.9300 .
C100 C101 1.376(13) .
C100 H100 0.9300 .
C101 N19 1.306(11) .
C101 C102 1.425(13) .
C102 N20 1.328(10) .
C102 C103 1.385(13) .
C103 C104 1.332(13) .
C103 H103 0.9300 .
C104 C105 1.357(12) .
C104 H104 0.9300 .
C105 C106 1.380(12) .
C105 C107 1.465(13) .
C106 N20 1.295(11) .
C106 H106 0.9300 .
C107 H10A 0.9600 .
C107 H10B 0.9600 .
C107 H10C 0.9600 .
C108 H10D 0.9600 .
C108 H10E 0.9600 .
C108 H10F 0.9600 .
C109 N4 1.314(10) .
C109 C110 1.360(11) .
C109 H109 0.9300 .
C110 C111 1.346(12) .
C110 C119 1.474(12) .
C111 C112 1.339(12) .
C111 H111 0.9300 .
C112 C113 1.369(10) .
C112 H112 0.9300 .
C113 N4 1.329(9) .
C113 C114 1.462(10) .
C114 N3 1.308(9) .
C114 C115 1.364(10) .
C115 C116 1.355(12) .
C115 H115 0.9300 .
C116 C117 1.344(12) .
C116 H116 0.9300 .
C117 C118 1.364(11) .
C117 C120 1.484(12) .
C118 N3 1.307(10) .
C118 H118 0.9300 .
C119 H11D 0.9600 .
C119 H11E 0.9600 .
C119 H11F 0.9600 .
C120 H12D 0.9600 .
C120 H12E 0.9600 .
C120 H12F 0.9600 .
