#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:21:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180431 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/00/7210066.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_7210066
loop_
_publ_author_name
'Hutin, Marie'
'Yvon, Carine'
'Yan, Jun'
'Macdonell, Andrew'
'Long, De-Liang'
'Cronin, Leroy'
_publ_section_title
;
 Programming the assembly of carboxylic acid-functionalised hybrid
 polyoxometalates
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4422
_journal_paper_doi               10.1039/c3ce26816k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C143 H219 Mn Mo6 N10 O37'
_chemical_formula_weight         3300.86
_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                100.967(2)
_cell_angle_beta                 103.918(2)
_cell_angle_gamma                93.897(2)
_cell_formula_units_Z            4
_cell_length_a                   23.5808(3)
_cell_length_b                   24.7645(3)
_cell_length_c                   29.9716(4)
_cell_measurement_reflns_used    36757
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.82
_cell_volume                     16559.1(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Gemini Ultra A CCD'
_diffrn_measurement_method       'ω & π 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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            262887
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.8488
_exptl_absorpt_correction_T_min  0.7169
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6880
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.61
_refine_diff_density_min         -0.77
_refine_diff_density_rms         0.09
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3214
_refine_ls_number_reflns         64939
_refine_ls_number_restraints     1248
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0918P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                26110
_reflns_number_total             64939
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce26816k.txt
_cod_data_source_block           mh248
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210066
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.003452(8) 0.865659(8) 0.004970(7) 0.02260(5) Uani 1 1 d . G .
Mo2 Mo -0.070965(9) 0.900892(8) -0.093956(7) 0.02401(6) Uani 1 1 d . G .
Mo3 Mo 0.074443(8) 0.964553(8) 0.098736(6) 0.02251(5) Uani 1 1 d . . .
Mo4 Mo 0.574494(8) 0.464505(8) 0.098738(7) 0.02223(6) Uani 1 1 d . H .
Mo5 Mo 0.571019(9) 0.599183(8) 0.093980(7) 0.02375(6) Uani 1 1 d . H .
Mo6 Mo 0.503406(9) 0.365589(8) 0.004911(7) 0.02310(6) Uani 1 1 d . . .
Mo7 Mo 0.738111(8) 0.881452(8) 0.485964(7) 0.02149(5) Uani 1 1 d . . .
Mo8 Mo 0.672051(8) 0.773599(8) 0.397863(6) 0.02156(5) Uani 1 1 d . . .
Mo9 Mo 0.680452(8) 0.643514(8) 0.413459(6) 0.02131(5) Uani 1 1 d . . .
Mo10 Mo 0.761845(8) 0.618550(8) 0.514023(7) 0.02150(6) Uani 1 1 d . . .
Mo11 Mo 0.827990(8) 0.726351(8) 0.602120(7) 0.02186(6) Uani 1 1 d . . .
Mo12 Mo 0.819482(8) 0.856440(8) 0.586546(7) 0.02115(6) Uani 1 1 d . . .
Mn1 Mn 0.0000 1.0000 0.0000 0.01680(12) Uani 1 2 d S . .
Mn2 Mn 0.5000 0.5000 0.0000 0.01442(12) Uani 1 2 d S . .
Mn3 Mn 0.750089(19) 0.750075(19) 0.500082(15) 0.01503(6) Uani 1 1 d . . .
O1 O -0.02358(7) 0.83058(6) 0.04112(5) 0.0317(5) Uani 1 1 d . . .
O2 O 0.03481(7) 0.81808(6) -0.02827(5) 0.0347(5) Uani 1 1 d . . .
O3 O -0.01695(6) 0.95102(6) 0.04293(5) 0.0215(4) Uani 1 1 d . . .
O4 O -0.06881(6) 0.87128(6) -0.03853(5) 0.0253(4) Uani 1 1 d . . .
O5 O 0.02092(6) 0.93361(6) -0.03853(4) 0.0203(4) Uani 1 1 d . . .
O6 O -0.14468(7) 0.89009(7) -0.11896(5) 0.0381(5) Uani 1 1 d . . .
O7 O -0.07950(6) 0.98218(6) -0.04067(5) 0.0203(4) Uani 1 1 d . . .
O8 O -0.04856(6) 0.96467(6) -0.11703(5) 0.0251(4) Uani 1 1 d . . .
O9 O 0.07520(6) 0.90557(6) 0.04705(5) 0.0225(4) Uani 1 1 d . . .
O10 O 0.14877(7) 0.97780(7) 0.12331(6) 0.0368(5) Uani 1 1 d . . .
O11 O 0.04782(7) 0.93059(6) 0.13478(5) 0.0338(5) Uani 1 1 d . . .
O12 O -0.04053(7) 0.85213(6) -0.12660(6) 0.0386(5) Uani 1 1 d . . .
O13 O -0.22258(7) 1.04467(7) 0.01043(6) 0.0401(5) Uani 1 1 d . . .
O14 O -0.19923(7) 1.11707(7) 0.11035(6) 0.0434(6) Uani 1 1 d . . .
H14A H -0.1885 1.1490 0.1075 0.065 Uiso 1 1 calc R A 1
O15 O -0.28996(6) 1.13601(7) 0.07904(6) 0.0453(6) Uani 1 1 d . . .
O16 O 0.54880(6) 0.53596(6) 0.11687(5) 0.0266(5) Uani 1 1 d . . .
O17 O 0.64485(7) 0.61000(7) 0.11854(6) 0.0369(5) Uani 1 1 d . . .
O18 O 0.57953(6) 0.51784(6) 0.04109(5) 0.0223(4) Uani 1 1 d . . .
O19 O 0.54099(7) 0.64772(7) 0.12704(5) 0.0363(5) Uani 1 1 d . . .
O20 O 0.47896(6) 0.56682(6) 0.03883(5) 0.0230(4) Uani 1 1 d . . .
O21 O 0.56865(6) 0.62835(6) 0.03877(5) 0.0242(5) Uani 1 1 d . . .
O22 O 0.48283(6) 0.45123(6) 0.04286(5) 0.0215(4) Uani 1 1 d . . .
O23 O 0.53497(7) 0.31847(6) -0.02805(5) 0.0330(5) Uani 1 1 d . . .
O24 O 0.47712(7) 0.33055(6) 0.04097(5) 0.0309(5) Uani 1 1 d . . .
O25 O 0.57475(6) 0.40600(6) 0.04677(5) 0.0247(5) Uani 1 1 d . . .
O26 O 0.64806(7) 0.47841(7) 0.12306(6) 0.0389(6) Uani 1 1 d . . .
O27 O 0.54711(7) 0.42999(6) 0.13484(5) 0.0316(5) Uani 1 1 d . . .
O28 O 0.72144(7) 0.45531(7) -0.00999(6) 0.0442(6) Uani 1 1 d . . .
O29 O 0.69867(7) 0.38362(7) -0.11001(7) 0.0467(6) Uani 1 1 d . . .
H29B H 0.6905 0.3490 -0.1173 0.070 Uiso 1 1 calc R B 1
O30 O 0.78920(8) 0.36397(6) -0.07985(7) 0.0488(6) Uani 1 1 d . . .
O31 O 0.70044(6) 0.70290(6) 0.38520(5) 0.0236(4) Uani 1 1 d . . .
O32 O 0.60538(6) 0.63521(6) 0.39402(5) 0.0296(5) Uani 1 1 d . . .
O33 O 0.70321(7) 0.59081(6) 0.37901(5) 0.0327(5) Uani 1 1 d . . .
O34 O 0.68716(6) 0.61857(6) 0.47106(5) 0.0217(4) Uani 1 1 d . . .
O35 O 0.77290(5) 0.67733(6) 0.46333(5) 0.0184(4) Uani 1 1 d . . .
O36 O 0.79431(6) 0.56874(6) 0.48505(5) 0.0293(5) Uani 1 1 d . . .
O37 O 0.73727(6) 0.58873(6) 0.55387(5) 0.0295(5) Uani 1 1 d . . .
O38 O 0.83175(6) 0.66437(6) 0.55379(5) 0.0264(4) Uani 1 1 d . . .
O39 O 0.80285(6) 0.69473(6) 0.64045(5) 0.0321(5) Uani 1 1 d . . .
O40 O 0.90140(6) 0.74459(6) 0.62682(5) 0.0323(5) Uani 1 1 d . . .
O41 O 0.79953(6) 0.79694(6) 0.61510(5) 0.0221(4) Uani 1 1 d . . .
O42 O 0.73717(6) 0.70782(6) 0.54634(5) 0.0211(4) Uani 1 1 d . . .
O43 O 0.67141(5) 0.72914(6) 0.46191(4) 0.0161(4) Uani 1 1 d . . .
O44 O 0.82884(6) 0.77094(6) 0.53769(5) 0.0200(4) Uani 1 1 d . . .
O45 O 0.76326(6) 0.79255(6) 0.45360(5) 0.0191(4) Uani 1 1 d . . .
O46 O 0.72761(6) 0.82257(6) 0.53687(5) 0.0197(4) Uani 1 1 d . . .
O47 O 0.79709(7) 0.90941(6) 0.62152(5) 0.0309(5) Uani 1 1 d . . .
O48 O 0.89422(6) 0.86497(7) 0.60563(5) 0.0297(5) Uani 1 1 d . . .
O49 O 0.70589(7) 0.93133(6) 0.51525(6) 0.0337(5) Uani 1 1 d . . .
O50 O 0.76319(7) 0.91174(7) 0.44641(5) 0.0309(5) Uani 1 1 d . . .
O51 O 0.81288(6) 0.88140(6) 0.52925(5) 0.0261(5) Uani 1 1 d . . .
O52 O 0.66826(6) 0.83604(6) 0.44580(5) 0.0223(4) Uani 1 1 d . . .
O53 O 0.59790(7) 0.75602(7) 0.37313(5) 0.0333(5) Uani 1 1 d . . .
O54 O 0.69753(7) 0.80492(7) 0.35951(5) 0.0306(5) Uani 1 1 d . . .
O55 O 0.52831(6) 0.79209(7) 0.51010(6) 0.0386(5) Uani 1 1 d . . .
O56 O 0.55674(6) 0.86621(7) 0.61265(6) 0.0431(6) Uani 1 1 d . . .
H56B H 0.5684 0.8994 0.6140 0.065 Uiso 1 1 calc R C 1
O57 O 0.46861(7) 0.89326(6) 0.58830(6) 0.0377(5) Uani 1 1 d . . .
O58 O 0.97182(6) 0.70805(6) 0.48984(5) 0.0318(5) Uani 1 1 d . . .
O59 O 0.94302(7) 0.63426(6) 0.38718(6) 0.0354(5) Uani 1 1 d . . .
H59B H 0.9304 0.6011 0.3853 0.053 Uiso 1 1 calc R D 1
O60 O 1.03266(7) 0.60613(7) 0.41149(6) 0.0393(5) Uani 1 1 d . . .
O61 O 0.15725(8) 0.78259(8) 0.88801(8) 0.0750(8) Uani 1 1 d . . .
O62 O 0.60485(8) 0.96463(7) 0.61743(7) 0.0557(6) Uani 1 1 d . . .
O63 O 0.71375(10) 0.96878(10) 0.31560(8) 0.0834(9) Uani 1 1 d . . .
O64 O 0.34229(8) 0.71706(8) 0.11131(9) 0.0774(8) Uani 1 1 d . . .
O65 O 0.89528(8) 0.53537(8) 0.38257(8) 0.0640(7) Uani 1 1 d . . .
O66 O 0.78627(9) 0.53049(9) 0.68452(8) 0.0762(8) Uani 1 1 d . . .
O67 O 0.08763(16) 0.68762(16) 0.64604(13) 0.0565(11) Uiso 0.50 1 d P E 1
O68 O 0.41612(16) 0.81560(16) 0.34780(13) 0.0534(11) Uiso 0.50 1 d P F 1
O69 O 0.89514(11) 0.76923(12) 0.34659(9) 0.1044(9) Uiso 1 1 d D G 1
O70 O 0.84612(12) 0.15015(11) 0.43461(8) 0.1090(10) Uani 1 1 d . H 1
O71 O 0.36611(9) 0.48598(11) 0.21574(10) 0.1056(11) Uani 1 1 d . I 1
O72 O 0.13527(11) 0.01274(12) 0.78289(7) 0.0969(10) Uani 1 1 d . J 1
O73 O 0.6441(2) 0.78195(19) 0.86395(13) 0.0795(17) Uani 0.50 1 d P K 1
O74 O 0.8581(2) 0.7217(2) 0.13305(16) 0.092(2) Uani 0.50 1 d P L 1
O75 O 0.65528(12) 0.35042(13) 0.56347(10) 0.0291(8) Uiso 0.50 1 d P M 1
O76 O 0.60441(10) 0.73025(10) 0.65233(8) 0.0526(7) Uiso 0.80 1 d P N 1
N1 N -0.15840(7) 0.99753(8) 0.05472(6) 0.0256(5) Uani 1 1 d . O 1
H1 H -0.1551 0.9811 0.0786 0.031 Uiso 1 1 calc R O 1
N2 N 0.65874(7) 0.50216(8) -0.05436(6) 0.0250(6) Uani 1 1 d . P 1
H2 H 0.6548 0.5181 -0.0786 0.030 Uiso 1 1 calc R P 1
N3 N 0.59542(7) 0.75180(7) 0.55901(6) 0.0236(5) Uani 1 1 d . Q 1
H3 H 0.6004 0.7376 0.5843 0.028 Uiso 1 1 calc R Q 1
N4 N 0.90492(7) 0.74765(7) 0.44091(6) 0.0209(5) Uani 1 1 d . R 1
H4 H 0.8999 0.7609 0.4152 0.025 Uiso 1 1 calc R R 1
N5 N 0.92659(9) 0.92313(8) 0.74262(7) 0.0393(7) Uani 1 1 d . S 1
N6 N 0.57511(9) 0.57655(9) 0.25724(7) 0.0423(7) Uani 1 1 d . T 1
N7 N 0.64105(9) 0.27525(8) 0.10531(8) 0.0467(7) Uani 1 1 d . U 1
N8 N 0.85858(9) 0.22455(9) 0.89519(9) 0.0517(8) Uani 1 1 d . V 1
N9 N 0.56254(7) 0.94089(7) 0.37810(7) 0.0274(6) Uani 1 1 d . W 1
N10 N 0.93677(8) 0.55919(8) 0.62206(6) 0.0283(6) Uani 1 1 d . X 1
N11 N 0.07188(8) 0.72812(8) 0.87421(8) 0.0418(7) Uani 1 1 d . Y 1
N12 N 0.68273(8) 1.02062(8) 0.61657(7) 0.0335(6) Uani 1 1 d . Z 1
N13 N 0.77456(9) 0.90160(10) 0.31325(8) 0.0551(8) Uani 1 1 d . A 1
N14 N 0.42808(9) 0.77088(9) 0.12510(7) 0.0425(7) Uani 1 1 d . B 1
N15 N 0.81726(9) 0.47814(8) 0.38356(8) 0.0411(7) Uani 1 1 d . C 1
N16 N 0.72637(10) 0.59725(10) 0.68607(8) 0.0505(8) Uani 1 1 d . D 1
N17 N 0.0391(4) 0.7999(4) 0.6268(3) 0.077(3) Uiso 0.30 1 d P E 2
N18 N 0.42689(19) 0.72909(19) 0.35519(15) 0.0270(11) Uiso 0.40 1 d P F 1
N19 N 0.9199(2) 0.7230(2) 0.27631(17) 0.0671(15) Uiso 0.50 1 d PD F 2
C1 C -0.07132(8) 0.95646(8) 0.05657(8) 0.0263(6) Uani 1 1 d U G 1
H1A H -0.0624 0.9667 0.0913 0.032 Uiso 1 1 calc R G 1
H1B H -0.0961 0.9202 0.0461 0.032 Uiso 1 1 calc R G 1
C2 C -0.12718(9) 0.98419(11) -0.01829(8) 0.0334(7) Uani 1 1 d U G 1
H2A H -0.1510 0.9474 -0.0277 0.040 Uiso 1 1 calc R G 1
H2B H -0.1529 1.0114 -0.0296 0.040 Uiso 1 1 calc R G 1
C3 C 0.07450(9) 0.94028(9) -0.05301(8) 0.0267(7) Uani 1 1 d U . 1
H3A H 0.0652 0.9304 -0.0878 0.032 Uiso 1 1 calc R . 1
H3B H 0.1012 0.9144 -0.0406 0.032 Uiso 1 1 calc R . 1
C4 C -0.10630(8) 1.00017(9) 0.03579(7) 0.0220(6) Uani 1 1 d U . 1
C5 C -0.21003(9) 1.01671(9) 0.04053(8) 0.0264(5) Uiso 1 1 d . O 1
C6 C -0.25528(9) 1.00247(9) 0.06569(8) 0.0258(7) Uani 1 1 d U O 1
C7 C -0.27530(10) 0.94657(10) 0.06254(8) 0.0302(6) Uiso 1 1 d . O 1
C8 C -0.31706(9) 0.93364(9) 0.08726(7) 0.0271(7) Uani 1 1 d U O 1
C9 C -0.33689(8) 0.97744(9) 0.11457(7) 0.0234(6) Uani 1 1 d U O 1
C10 C -0.31792(8) 1.03347(9) 0.11715(8) 0.0254(6) Uani 1 1 d U O 1
C11 C -0.27744(9) 1.04497(9) 0.09213(8) 0.0250(6) Uani 1 1 d U O 1
C12 C -0.25714(9) 1.10520(10) 0.09252(8) 0.0306(7) Uani 1 1 d U O 1
C13 C -0.25502(9) 0.90186(9) 0.03151(8) 0.0301(7) Uani 1 1 d U O 1
C14 C -0.26587(11) 0.90096(11) -0.01638(9) 0.0416(8) Uani 1 1 d U O 1
H14 H -0.2889 0.9273 -0.0288 0.050 Uiso 1 1 calc R O 1
C15 C -0.24434(11) 0.86305(11) -0.04656(11) 0.0565(10) Uani 1 1 d U O 1
H15 H -0.2517 0.8644 -0.0789 0.068 Uiso 1 1 calc R O 1
C16 C -0.21331(12) 0.82485(12) -0.03022(10) 0.0525(8) Uiso 1 1 d . O 1
H16 H -0.1995 0.7980 -0.0509 0.063 Uiso 1 1 calc R O 1
C17 C -0.20137(12) 0.82447(13) 0.01699(10) 0.0581(8) Uiso 1 1 d . O 1
H17 H -0.1776 0.7981 0.0285 0.070 Uiso 1 1 calc R O 1
C18 C -0.22306(10) 0.86171(10) 0.04896(9) 0.0405(7) Uiso 1 1 d . O 1
H18 H -0.2161 0.8595 0.0811 0.049 Uiso 1 1 calc R O 1
C19 C -0.33913(9) 0.87521(8) 0.08549(8) 0.0272(7) Uani 1 1 d U O 1
C20 C -0.37191(9) 0.84167(9) 0.04295(9) 0.0363(8) Uani 1 1 d U O 1
H20 H -0.3799 0.8549 0.0146 0.044 Uiso 1 1 calc R O 1
C21 C -0.39322(11) 0.78596(11) 0.04399(10) 0.0475(7) Uiso 1 1 d . O 1
H21 H -0.4163 0.7622 0.0158 0.057 Uiso 1 1 calc R O 1
C22 C -0.38078(11) 0.76654(12) 0.08504(9) 0.0485(7) Uiso 1 1 d . O 1
H22 H -0.3939 0.7296 0.0854 0.058 Uiso 1 1 calc R O 1
C23 C -0.34998(12) 0.80111(10) 0.12369(10) 0.0499(9) Uani 1 1 d U O 1
H23 H -0.3424 0.7883 0.1522 0.060 Uiso 1 1 calc R O 1
C24 C -0.32848(10) 0.85383(10) 0.12538(9) 0.0391(6) Uiso 1 1 d . O 1
H24X H -0.3058 0.8762 0.1544 0.047 Uiso 1 1 calc R O 1
C25 C -0.37937(9) 0.96467(9) 0.14162(8) 0.0312(7) Uani 1 1 d U O 1
C26 C -0.36382(11) 0.97306(10) 0.19127(9) 0.0401(8) Uani 1 1 d U O 1
H26 H -0.3247 0.9878 0.2084 0.048 Uiso 1 1 calc R O 1
C27 C -0.40410(12) 0.96036(10) 0.21528(9) 0.0494(8) Uani 1 1 d U O 1
H27 H -0.3920 0.9647 0.2485 0.059 Uiso 1 1 calc R O 1
C28 C -0.46158(12) 0.94144(11) 0.19171(11) 0.0670(10) Uani 1 1 d U O 1
H28 H -0.4897 0.9336 0.2083 0.080 Uiso 1 1 calc R O 1
C29 C -0.47732(12) 0.93415(12) 0.14384(11) 0.0605(11) Uani 1 1 d U O 1
H29 H -0.5171 0.9217 0.1272 0.073 Uiso 1 1 calc R O 1
C30 C -0.43668(10) 0.94452(10) 0.11892(8) 0.0396(8) Uani 1 1 d U O 1
H30 H -0.4488 0.9375 0.0855 0.048 Uiso 1 1 calc R O 1
C31 C -0.29998(12) 1.11273(11) 0.18643(9) 0.0464(7) Uiso 1 1 d . O 1
H31 H -0.2588 1.1106 0.1944 0.056 Uiso 1 1 calc R O 1
C32 C -0.32762(12) 1.15157(12) 0.21463(10) 0.0552(8) Uiso 1 1 d . O 1
H32 H -0.3037 1.1753 0.2425 0.066 Uiso 1 1 calc R O 1
C33 C -0.38623(12) 1.15535(12) 0.20274(10) 0.0568(8) Uiso 1 1 d . O 1
H33 H -0.4025 1.1805 0.2229 0.068 Uiso 1 1 calc R O 1
C34 C -0.42109(13) 1.12456(12) 0.16347(10) 0.0551(8) Uiso 1 1 d . O 1
H34 H -0.4616 1.1293 0.1541 0.066 Uiso 1 1 calc R O 1
C35 C -0.39744(11) 1.08569(12) 0.13668(10) 0.0474(7) Uiso 1 1 d . O 1
H35 H -0.4230 1.0621 0.1095 0.057 Uiso 1 1 calc R O 1
C36 C -0.33820(10) 1.07905(10) 0.14715(8) 0.0296(5) Uiso 1 1 d . O 1
C37 C 0.62812(9) 0.51590(9) 0.01896(7) 0.0232(5) Uiso 1 1 d . H 1
H37A H 0.6540 0.4890 0.0307 0.028 Uiso 1 1 calc R H 1
H37B H 0.6516 0.5528 0.0281 0.028 Uiso 1 1 calc R H 1
C38 C 0.42925(9) 0.45745(9) 0.05616(7) 0.0240(7) Uani 1 1 d U . 1
H38A H 0.4384 0.4687 0.0909 0.029 Uiso 1 1 calc R . 1
H38B H 0.4048 0.4210 0.0466 0.029 Uiso 1 1 calc R . 1
C39 C 0.57504(8) 0.44046(9) -0.05271(7) 0.0222(6) Uani 1 1 d U . 1
H39A H 0.5661 0.4316 -0.0875 0.027 Uiso 1 1 calc R . 1
H39B H 0.6014 0.4140 -0.0408 0.027 Uiso 1 1 calc R . 1
C40 C 0.60728(9) 0.49941(9) -0.03431(8) 0.0227(6) Uani 1 1 d U . 1
C41 C 0.71087(9) 0.48322(9) -0.03993(8) 0.0262(6) Uani 1 1 d U P 1
C42 C 0.75536(9) 0.49846(9) -0.06563(8) 0.0242(6) Uani 1 1 d U P 1
C43 C 0.77696(9) 0.55372(9) -0.06200(8) 0.0226(6) Uani 1 1 d U P 1
C44 C 0.81729(9) 0.56486(9) -0.08763(8) 0.0225(6) Uani 1 1 d U P 1
C45 C 0.83781(10) 0.52218(9) -0.11553(8) 0.0287(7) Uani 1 1 d U P 1
C46 C 0.81714(10) 0.46639(9) -0.11694(8) 0.0253(7) Uani 1 1 d U P 1
C47 C 0.77627(9) 0.45444(9) -0.09215(7) 0.0234(5) Uiso 1 1 d . P 1
C48 C 0.75610(10) 0.39637(9) -0.09242(9) 0.0325(7) Uani 1 1 d U P 1
C49 C 0.75567(10) 0.59843(10) -0.03131(9) 0.0344(8) Uani 1 1 d U P 1
C50 C 0.72382(11) 0.63718(11) -0.04969(10) 0.0451(7) Uiso 1 1 d . P 1
H50 H 0.7180 0.6362 -0.0823 0.054 Uiso 1 1 calc R P 1
C51 C 0.69981(13) 0.67718(14) -0.02424(11) 0.0668(10) Uiso 1 1 d . P 1
H51 H 0.6777 0.7030 -0.0384 0.080 Uiso 1 1 calc R P 1
C52 C 0.70945(14) 0.67770(14) 0.02217(12) 0.0677(10) Uiso 1 1 d . P 1
H52 H 0.6936 0.7053 0.0406 0.081 Uiso 1 1 calc R P 1
C53 C 0.74039(12) 0.64134(15) 0.04471(10) 0.0745(12) Uani 1 1 d U P 1
H53 H 0.7454 0.6435 0.0774 0.089 Uiso 1 1 calc R P 1
C54 C 0.76537(10) 0.59909(11) 0.01656(9) 0.0420(8) Uani 1 1 d U P 1
H54 H 0.7874 0.5730 0.0304 0.050 Uiso 1 1 calc R P 1
C55 C 0.82899(10) 0.64665(10) -0.12481(9) 0.0371(7) Uani 1 1 d U P 1
H55 H 0.8074 0.6246 -0.1543 0.044 Uiso 1 1 calc R P 1
C56 C 0.85061(11) 0.70266(11) -0.12195(10) 0.0576(9) Uani 1 1 d U P 1
H56 H 0.8421 0.7188 -0.1488 0.069 Uiso 1 1 calc R P 1
C57 C 0.88483(11) 0.73332(12) -0.07824(9) 0.0440(7) Uiso 1 1 d . P 1
H57 H 0.9021 0.7699 -0.0760 0.053 Uiso 1 1 calc R P 1
C58 C 0.89365(10) 0.71133(11) -0.03879(9) 0.0384(7) Uiso 1 1 d . P 1
H58 H 0.9149 0.7331 -0.0090 0.046 Uiso 1 1 calc R P 1
C59 C 0.87155(10) 0.65782(10) -0.04290(9) 0.0390(8) Uani 1 1 d U P 1
H59 H 0.8786 0.6427 -0.0155 0.047 Uiso 1 1 calc R P 1
C60 C 0.83887(9) 0.62406(10) -0.08562(8) 0.0305(7) Uani 1 1 d U P 1
C61 C 0.88127(10) 0.53574(10) -0.14146(8) 0.0318(7) Uani 1 1 d U P 1
C62 C 0.86289(10) 0.52608(10) -0.19041(8) 0.0364(7) Uani 1 1 d U P 1
H62 H 0.8234 0.5109 -0.2061 0.044 Uiso 1 1 calc R P 1
C63 C 0.90093(12) 0.53816(11) -0.21641(10) 0.0504(10) Uani 1 1 d U P 1
H63 H 0.8875 0.5334 -0.2496 0.060 Uiso 1 1 calc R P 1
C64 C 0.95879(13) 0.55730(12) -0.19350(9) 0.0567(9) Uani 1 1 d U P 1
H64 H 0.9854 0.5652 -0.2113 0.068 Uiso 1 1 calc R P 1
C65 C 0.97917(11) 0.56540(12) -0.14498(11) 0.0578(10) Uani 1 1 d U P 1
H65 H 1.0195 0.5776 -0.1299 0.069 Uiso 1 1 calc R P 1
C66 C 0.93996(10) 0.55548(11) -0.11880(10) 0.0433(9) Uani 1 1 d U P 1
H66 H 0.9531 0.5621 -0.0855 0.052 Uiso 1 1 calc R P 1
C67 C 0.83967(10) 0.42089(10) -0.14600(8) 0.0318(6) Uiso 1 1 d . P 1
C68 C 0.89841(9) 0.41264(9) -0.13767(9) 0.0401(7) Uani 1 1 d U P 1
H68 H 0.9266 0.4336 -0.1106 0.048 Uiso 1 1 calc R P 1
C69 C 0.91541(12) 0.37191(12) -0.17078(10) 0.0491(8) Uiso 1 1 d . P 1
H69 H 0.9555 0.3658 -0.1662 0.059 Uiso 1 1 calc R P 1
C70 C 0.87319(11) 0.34110(12) -0.20985(10) 0.0476(7) Uiso 1 1 d . P 1
H70 H 0.8853 0.3146 -0.2319 0.057 Uiso 1 1 calc R P 1
C71 C 0.81479(11) 0.34792(11) -0.21741(9) 0.0461(7) Uiso 1 1 d . P 1
H71 H 0.7857 0.3260 -0.2434 0.055 Uiso 1 1 calc R P 1
C72 C 0.80115(13) 0.38824(10) -0.18517(9) 0.0469(8) Uani 1 1 d U P 1
H72 H 0.7610 0.3943 -0.1904 0.056 Uiso 1 1 calc R P 1
C73 C 0.87642(8) 0.76555(9) 0.51512(7) 0.0238(6) Uani 1 1 d U R 1
H73A H 0.9017 0.7389 0.5280 0.029 Uiso 1 1 calc R R 1
H73B H 0.9008 0.8018 0.5224 0.029 Uiso 1 1 calc R R 1
C74 C 0.81685(9) 0.78693(9) 0.43968(7) 0.0240(6) Uani 1 1 d U R 1
H74A H 0.8405 0.8237 0.4483 0.029 Uiso 1 1 calc R R 1
H74B H 0.8072 0.7748 0.4050 0.029 Uiso 1 1 calc R R 1
C75 C 0.85449(8) 0.74579(9) 0.46172(7) 0.0198(5) Uiso 1 1 d . R 1
C76 C 0.82441(8) 0.68530(8) 0.44650(7) 0.0204(6) Uani 1 1 d U R 1
H76A H 0.8132 0.6745 0.4117 0.025 Uiso 1 1 calc R R 1
H76B H 0.8530 0.6606 0.4585 0.025 Uiso 1 1 calc R R 1
C77 C 0.95790(9) 0.73120(8) 0.45702(7) 0.0218(6) Uani 1 1 d U R 1
C78 C 1.02497(9) 0.79941(9) 0.43453(7) 0.0271(6) Uani 1 1 d U R 1
C79 C 1.07011(9) 0.81118(9) 0.41362(7) 0.0251(5) Uiso 1 1 d . R 1
C80 C 1.09393(9) 0.76707(9) 0.38943(7) 0.0206(6) Uani 1 1 d U R 1
C81 C 1.07092(9) 0.71194(9) 0.38521(7) 0.0260(6) Uani 1 1 d U R 1
C82 C 1.02559(9) 0.70081(9) 0.40608(7) 0.0239(5) Uiso 1 1 d . R 1
C83 C 1.00247(9) 0.74378(8) 0.43087(8) 0.0242(6) Uani 1 1 d U R 1
C84 C 1.00313(9) 0.64156(10) 0.40308(8) 0.0297(7) Uani 1 1 d U R 1
C85 C 1.00031(9) 0.84475(9) 0.46111(9) 0.0306(7) Uani 1 1 d U R 1
C86 C 0.96960(11) 0.88036(11) 0.43819(10) 0.0534(9) Uani 1 1 d U R 1
H86 H 0.9651 0.8754 0.4052 0.064 Uiso 1 1 calc R R 1
C87 C 0.94428(13) 0.92394(13) 0.46019(11) 0.0621(9) Uiso 1 1 d . R 1
H87 H 0.9231 0.9478 0.4428 0.075 Uiso 1 1 calc R R 1
C88 C 0.95125(13) 0.93071(13) 0.50763(11) 0.0621(9) Uiso 1 1 d . R 1
H88 H 0.9354 0.9603 0.5238 0.075 Uiso 1 1 calc R R 1
C89 C 0.97989(12) 0.89648(12) 0.53117(10) 0.0517(8) Uiso 1 1 d . R 1
H89 H 0.9825 0.9009 0.5638 0.062 Uiso 1 1 calc R R 1
C90 C 1.00723(11) 0.85283(9) 0.50866(9) 0.0366(8) Uani 1 1 d U R 1
H90 H 1.0297 0.8300 0.5265 0.044 Uiso 1 1 calc R R 1
C91 C 1.09428(9) 0.86997(9) 0.41807(8) 0.0247(6) Uani 1 1 d U R 1
C92 C 1.09010(10) 0.89299(10) 0.37915(9) 0.0375(8) Uani 1 1 d U R 1
H92 H 1.0714 0.8714 0.3487 0.045 Uiso 1 1 calc R R 1
C93 C 1.11333(10) 0.94821(9) 0.38426(9) 0.0421(7) Uani 1 1 d U R 1
H93 H 1.1113 0.9633 0.3571 0.051 Uiso 1 1 calc R R 1
C94 C 1.13884(10) 0.98053(10) 0.42779(9) 0.0424(8) Uani 1 1 d U R 1
H94 H 1.1533 1.0182 0.4312 0.051 Uiso 1 1 calc R R 1
C95 C 1.14332(10) 0.95746(11) 0.46679(9) 0.0434(8) Uani 1 1 d U R 1
H95 H 1.1618 0.9793 0.4972 0.052 Uiso 1 1 calc R R 1
C96 C 1.12137(9) 0.90324(9) 0.46219(9) 0.0302(7) Uani 1 1 d U R 1
H96 H 1.1247 0.8882 0.4895 0.036 Uiso 1 1 calc R R 1
C97 C 1.14390(8) 0.77923(8) 0.36801(8) 0.0257(7) Uani 1 1 d U R 1
C98 C 1.13838(10) 0.77136(9) 0.32094(7) 0.0307(7) Uani 1 1 d U R 1
H98 H 1.1010 0.7585 0.2996 0.037 Uiso 1 1 calc R R 1
C99 C 1.18594(11) 0.78172(10) 0.30396(8) 0.0453(8) Uani 1 1 d U R 1
H99 H 1.1812 0.7767 0.2710 0.054 Uiso 1 1 calc R R 1
C100 C 1.24215(10) 0.79987(10) 0.33524(10) 0.0494(8) Uani 1 1 d U R 1
H100 H 1.2756 0.8062 0.3236 0.059 Uiso 1 1 calc R R 1
C101 C 1.24721(10) 0.80784(10) 0.38113(9) 0.0391(8) Uani 1 1 d U R 1
H101 H 1.2847 0.8208 0.4023 0.047 Uiso 1 1 calc R R 1
C102 C 1.19980(10) 0.79789(9) 0.39924(8) 0.0322(7) Uani 1 1 d U R 1
H102 H 1.2048 0.8036 0.4323 0.039 Uiso 1 1 calc R R 1
C103 C 1.09752(9) 0.66593(9) 0.35989(7) 0.0268(6) Uani 1 1 d U R 1
C104 C 1.06677(11) 0.63669(10) 0.31640(9) 0.0406(8) Uani 1 1 d U R 1
H104 H 1.0288 0.6449 0.3021 0.049 Uiso 1 1 calc R R 1
C105 C 1.09235(13) 0.59452(12) 0.29345(11) 0.0631(10) Uani 1 1 d U R 1
H105 H 1.0698 0.5724 0.2642 0.076 Uiso 1 1 calc R R 1
C106 C 1.14696(12) 0.58380(11) 0.31062(10) 0.0637(9) Uani 1 1 d U R 1
H106 H 1.1647 0.5571 0.2930 0.076 Uiso 1 1 calc R R 1
C107 C 1.17544(14) 0.61180(13) 0.35314(11) 0.0654(9) Uiso 1 1 d . R 1
H107 H 1.2131 0.6022 0.3666 0.078 Uiso 1 1 calc R R 1
C108 C 1.15398(10) 0.65498(10) 0.38001(9) 0.0383(6) Uiso 1 1 d . R 1
H108 H 1.1766 0.6753 0.4099 0.046 Uiso 1 1 calc R R 1
C109 C 0.68310(9) 0.71226(9) 0.56003(8) 0.0226(6) Uani 1 1 d U Q 1
H10A H 0.6922 0.7233 0.5947 0.027 Uiso 1 1 calc R Q 1
H10B H 0.6595 0.6754 0.5503 0.027 Uiso 1 1 calc R Q 1
C110 C 0.67604(9) 0.81391(9) 0.55315(8) 0.0245(5) Uiso 1 1 d . Q 1
H11C H 0.6476 0.8387 0.5412 0.029 Uiso 1 1 calc R Q 1
H11D H 0.6871 0.8247 0.5879 0.029 Uiso 1 1 calc R Q 1
C111 C 0.62356(9) 0.73484(9) 0.48451(7) 0.0218(6) Uani 1 1 d U Q 1
H11E H 0.5990 0.6987 0.4772 0.026 Uiso 1 1 calc R Q 1
H11F H 0.5985 0.7617 0.4716 0.026 Uiso 1 1 calc R Q 1
C112 C 0.64576(9) 0.75469(9) 0.53834(7) 0.0223(6) Uani 1 1 d U Q 1
C113 C 0.54253(10) 0.76853(10) 0.54337(8) 0.0302(6) Uiso 1 1 d . Q 1
C114 C 0.49707(9) 0.75474(10) 0.56931(7) 0.0244(7) Uani 1 1 d U Q 1
C115 C 0.47361(9) 0.79891(9) 0.59404(8) 0.0240(6) Uani 1 1 d U Q 1
C116 C 0.42776(9) 0.78704(9) 0.61400(8) 0.0223(6) Uani 1 1 d U Q 1
C117 C 0.40518(9) 0.73164(9) 0.60990(8) 0.0246(7) Uani 1 1 d U Q 1
C118 C 0.42898(9) 0.68831(8) 0.58612(7) 0.0193(6) Uani 1 1 d U Q 1
C119 C 0.47519(9) 0.69927(8) 0.56506(8) 0.0242(6) Uani 1 1 d U Q 1
C120 C 0.50170(9) 0.65312(9) 0.54010(8) 0.0286(7) Uani 1 1 d U Q 1
C121 C 0.49319(10) 0.64773(11) 0.49160(9) 0.0405(8) Uani 1 1 d U Q 1
H1A1 H 0.4713 0.6727 0.4761 0.049 Uiso 1 1 calc R Q 1
C122 C 0.51597(11) 0.60683(11) 0.46621(10) 0.0480(8) Uiso 1 1 d . Q 1
H122 H 0.5107 0.6040 0.4334 0.058 Uiso 1 1 calc R Q 1
C123 C 0.54546(13) 0.57121(14) 0.48758(11) 0.0644(9) Uiso 1 1 d . Q 1
H123 H 0.5605 0.5425 0.4696 0.077 Uiso 1 1 calc R Q 1
C124 C 0.55470(13) 0.57505(14) 0.53551(11) 0.0627(9) Uiso 1 1 d . Q 1
H124 H 0.5763 0.5492 0.5501 0.075 Uiso 1 1 calc R Q 1
C125 C 0.53216(10) 0.61723(9) 0.56315(10) 0.0399(8) Uani 1 1 d U Q 1
H125 H 0.5380 0.6203 0.5961 0.048 Uiso 1 1 calc R Q 1
C126 C 0.40520(9) 0.62951(9) 0.58147(9) 0.0290(7) Uani 1 1 d U Q 1
C127 C 0.40918(9) 0.60789(9) 0.62150(8) 0.0298(7) Uani 1 1 d U Q 1
H127 H 0.4266 0.6305 0.6518 0.036 Uiso 1 1 calc R Q 1
C128 C 0.38781(11) 0.55362(11) 0.61708(10) 0.0438(9) Uani 1 1 d U Q 1
H128 H 0.3909 0.5391 0.6446 0.053 Uiso 1 1 calc R Q 1
C129 C 0.36272(11) 0.52072(11) 0.57497(10) 0.0470(9) Uani 1 1 d U Q 1
H129 H 0.3487 0.4832 0.5728 0.056 Uiso 1 1 calc R Q 1
C130 C 0.35728(10) 0.54108(9) 0.53486(10) 0.0373(8) Uani 1 1 d U Q 1
H130 H 0.3392 0.5179 0.5049 0.045 Uiso 1 1 calc R Q 1
C131 C 0.37834(10) 0.59580(10) 0.53843(9) 0.0344(8) Uani 1 1 d U Q 1
H131 H 0.3741 0.6102 0.5107 0.041 Uiso 1 1 calc R Q 1
C132 C 0.35471(9) 0.71991(9) 0.62900(7) 0.0227(6) Uani 1 1 d U Q 1
C133 C 0.36212(9) 0.72828(10) 0.67794(9) 0.0326(8) Uani 1 1 d U Q 1
H133 H 0.4000 0.7410 0.6987 0.039 Uiso 1 1 calc R Q 1
C134 C 0.31488(11) 0.71819(11) 0.69594(10) 0.0425(7) Uiso 1 1 d . Q 1
H134 H 0.3204 0.7233 0.7290 0.051 Uiso 1 1 calc R Q 1
C135 C 0.25936(11) 0.70069(11) 0.66602(9) 0.0411(7) Uiso 1 1 d . Q 1
H135 H 0.2268 0.6941 0.6786 0.049 Uiso 1 1 calc R Q 1
C136 C 0.25108(10) 0.69267(11) 0.61752(9) 0.0403(9) Uani 1 1 d U Q 1
H136 H 0.2129 0.6814 0.5969 0.048 Uiso 1 1 calc R Q 1
C137 C 0.29842(9) 0.70115(10) 0.59983(9) 0.0335(8) Uani 1 1 d U Q 1
H137 H 0.2928 0.6941 0.5667 0.040 Uiso 1 1 calc R Q 1
C138 C 0.43169(11) 0.86439(11) 0.68344(9) 0.0447(9) Uani 1 1 d U Q 1
H138 H 0.4704 0.8583 0.6982 0.054 Uiso 1 1 calc R Q 1
C139 C 0.40302(13) 0.90579(11) 0.70619(10) 0.0654(10) Uani 1 1 d U Q 1
H139 H 0.4223 0.9271 0.7366 0.078 Uiso 1 1 calc R Q 1
C140 C 0.34881(12) 0.91461(11) 0.68456(12) 0.0682(10) Uani 1 1 d U Q 1
H140 H 0.3305 0.9425 0.7003 0.082 Uiso 1 1 calc R Q 1
C141 C 0.31882(13) 0.88540(12) 0.64105(10) 0.0540(8) Uiso 1 1 d . Q 1
H141 H 0.2809 0.8930 0.6259 0.065 Uiso 1 1 calc R Q 1
C142 C 0.34654(12) 0.84403(12) 0.61999(10) 0.0515(8) Uiso 1 1 d . Q 1
H142 H 0.3258 0.8218 0.5903 0.062 Uiso 1 1 calc R Q 1
C143 C 0.40266(10) 0.83350(10) 0.63993(8) 0.0299(7) Uani 1 1 d U Q 1
C144 C 0.49867(10) 0.85776(9) 0.59740(7) 0.0260(6) Uani 1 1 d U Q 1
C145 C 0.94418(11) 0.93728(10) 0.70040(8) 0.0387(8) Uani 1 1 d U S 1
H14B H 0.9587 0.9044 0.6843 0.046 Uiso 1 1 calc R S 1
H14C H 0.9085 0.9446 0.6782 0.046 Uiso 1 1 calc R S 1
C146 C 0.99033(11) 0.98610(11) 0.71075(9) 0.0436(8) Uani 1 1 d U S 1
H14D H 1.0235 0.9833 0.7373 0.052 Uiso 1 1 calc R S 1
H14E H 0.9735 1.0209 0.7196 0.052 Uiso 1 1 calc R S 1
C147 C 1.01236(11) 0.98653(12) 0.66625(8) 0.0479(9) Uani 1 1 d U S 1
H14F H 1.0346 0.9546 0.6604 0.058 Uiso 1 1 calc R S 1
H14G H 0.9783 0.9830 0.6387 0.058 Uiso 1 1 calc R S 1
C148 C 1.05179(13) 1.04017(13) 0.67242(11) 0.0675(11) Uani 1 1 d U S 1
H14H H 1.0307 1.0718 0.6805 0.101 Uiso 1 1 calc R S 1
H14I H 1.0626 1.0414 0.6430 0.101 Uiso 1 1 calc R S 1
H14J H 1.0875 1.0418 0.6977 0.101 Uiso 1 1 calc R S 1
C149 C 0.97738(11) 0.90850(11) 0.77835(8) 0.0418(8) Uani 1 1 d U S 1
H14K H 1.0059 0.9421 0.7928 0.050 Uiso 1 1 calc R S 1
H14L H 0.9621 0.8972 0.8036 0.050 Uiso 1 1 calc R S 1
C150 C 1.00916(14) 0.86320(12) 0.75868(10) 0.0683(11) Uani 1 1 d U S 1
H15A H 1.0255 0.8746 0.7339 0.082 Uiso 1 1 calc R S 1
H15B H 0.9809 0.8295 0.7439 0.082 Uiso 1 1 calc R S 1
C151 C 1.05929(14) 0.84963(15) 0.79654(11) 0.0795(13) Uani 1 1 d U S 1
H15C H 1.0866 0.8837 0.8123 0.095 Uiso 1 1 calc R S 1
H15D H 1.0428 0.8365 0.8205 0.095 Uiso 1 1 calc R S 1
C152 C 1.0918(2) 0.8073(2) 0.77686(17) 0.0397(13) Uiso 0.50 1 d P S 1
H15E H 1.0644 0.7746 0.7588 0.060 Uiso 1 1 calc R S 1
H15F H 1.1205 0.7969 0.8024 0.060 Uiso 1 1 calc R S 1
H15G H 1.1125 0.8219 0.7561 0.060 Uiso 1 1 calc R S 1
C153 C 0.87783(11) 0.87416(10) 0.72317(8) 0.0395(8) Uani 1 1 d U S 1
H15H H 0.8442 0.8861 0.7020 0.047 Uiso 1 1 calc R S 1
H15I H 0.8927 0.8441 0.7039 0.047 Uiso 1 1 calc R S 1
C154 C 0.85564(13) 0.85089(12) 0.75944(9) 0.0554(10) Uani 1 1 d U S 1
H15J H 0.8449 0.8811 0.7815 0.066 Uiso 1 1 calc R S 1
H15K H 0.8869 0.8331 0.7777 0.066 Uiso 1 1 calc R S 1
C155 C 0.80186(13) 0.80825(14) 0.73495(11) 0.0699(10) Uiso 1 1 d . S 1
H15L H 0.7742 0.8243 0.7120 0.084 Uiso 1 1 calc R S 1
H15M H 0.8145 0.7753 0.7172 0.084 Uiso 1 1 calc R S 1
C156 C 0.7728(3) 0.7917(3) 0.7660(2) 0.089(2) Uiso 0.50 1 d P S 1
H15N H 0.7473 0.7570 0.7506 0.134 Uiso 1 1 calc R S 1
H15O H 0.7490 0.8204 0.7757 0.134 Uiso 1 1 calc R S 1
H15P H 0.8017 0.7860 0.7938 0.134 Uiso 1 1 calc R S 1
C856 C 0.7472(3) 0.8285(3) 0.7135(3) 0.0295(18) Uiso 0.30 1 d P I 2
C157 C 0.90142(11) 0.97155(11) 0.76739(8) 0.0424(9) Uani 1 1 d U S 1
H15Q H 0.9341 1.0015 0.7832 0.051 Uiso 1 1 calc R S 1
H15R H 0.8860 0.9593 0.7922 0.051 Uiso 1 1 calc R S 1
C158 C 0.85241(12) 0.99607(13) 0.73658(10) 0.0598(11) Uani 1 1 d U S 1
H15S H 0.8702 1.0186 0.7183 0.072 Uiso 1 1 calc R S 1
H15T H 0.8253 0.9653 0.7138 0.072 Uiso 1 1 calc R S 1
C159 C 0.81704(13) 1.03185(14) 0.76362(11) 0.0774(13) Uani 1 1 d DU S 1
H15U H 0.8063 1.0117 0.7865 0.093 Uiso 1 1 calc R S 1
H15V H 0.8431 1.0659 0.7820 0.093 Uiso 1 1 calc R S 1
C160 C 0.7673(2) 1.0474(3) 0.7388(2) 0.0405(16) Uiso 0.40 1 d PD S 1
H16A H 0.7775 1.0779 0.7245 0.061 Uiso 0.40 1 calc PR S 1
H16B H 0.7425 1.0595 0.7598 0.061 Uiso 0.40 1 calc PR S 1
H16C H 0.7459 1.0159 0.7140 0.061 Uiso 0.40 1 calc PR S 1
C860 C 0.7643(4) 0.9895(4) 0.7685(3) 0.045(2) Uiso 0.30 1 d P J 2
C161 C 0.59909(11) 0.52752(11) 0.23199(9) 0.0402(8) Uani 1 1 d U T 1
H16D H 0.5662 0.4978 0.2165 0.048 Uiso 1 1 calc R T 1
H16E H 0.6147 0.5392 0.2070 0.048 Uiso 1 1 calc R T 1
C162 C 0.64646(13) 0.50434(13) 0.26289(10) 0.0647(11) Uani 1 1 d U T 1
H16F H 0.6284 0.4813 0.2807 0.078 Uiso 1 1 calc R T 1
H16G H 0.6730 0.5352 0.2859 0.078 Uiso 1 1 calc R T 1
C163 C 0.68170(13) 0.46999(15) 0.23586(11) 0.0737(13) Uani 1 1 d DU T 1
H16H H 0.6545 0.4394 0.2130 0.088 Uiso 1 1 calc R T 1
H16I H 0.6984 0.4933 0.2176 0.088 Uiso 1 1 calc R T 1
C164 C 0.7271(3) 0.4472(3) 0.2614(2) 0.0483(19) Uiso 0.40 1 d PD T 1
H16J H 0.7504 0.4756 0.2881 0.072 Uiso 0.40 1 calc PR T 1
H16K H 0.7522 0.4330 0.2412 0.072 Uiso 0.40 1 calc PR T 1
H16L H 0.7108 0.4168 0.2730 0.072 Uiso 0.40 1 calc PR T 1
C864 C 0.7360(4) 0.4978(4) 0.2341(3) 0.041(2) Uiso 0.30 1 d P K 2
C165 C 0.55631(11) 0.56383(11) 0.29959(8) 0.0389(8) Uani 1 1 d U T 1
H16M H 0.5404 0.5967 0.3142 0.047 Uiso 1 1 calc R T 1
H16N H 0.5917 0.5581 0.3230 0.047 Uiso 1 1 calc R T 1
C166 C 0.51039(11) 0.51338(12) 0.28942(9) 0.0491(10) Uani 1 1 d U T 1
H16O H 0.4768 0.5156 0.2629 0.059 Uiso 1 1 calc R T 1
H16P H 0.5280 0.4790 0.2806 0.059 Uiso 1 1 calc R T 1
C167 C 0.48927(13) 0.51224(12) 0.33301(11) 0.0586(11) Uani 1 1 d U T 1
H16Q H 0.4674 0.5444 0.3393 0.070 Uiso 1 1 calc R T 1
H16R H 0.5236 0.5155 0.3603 0.070 Uiso 1 1 calc R T 1
C168 C 0.44915(14) 0.45846(14) 0.32731(12) 0.0796(14) Uani 1 1 d U T 1
H16S H 0.4132 0.4570 0.3023 0.119 Uiso 1 1 calc R T 1
H16T H 0.4388 0.4576 0.3569 0.119 Uiso 1 1 calc R T 1
H16U H 0.4699 0.4265 0.3191 0.119 Uiso 1 1 calc R T 1
C169 C 0.62209(12) 0.62740(12) 0.27668(9) 0.0497(10) Uani 1 1 d U T 1
H16V H 0.6047 0.6578 0.2933 0.060 Uiso 1 1 calc R T 1
H16W H 0.6551 0.6178 0.3001 0.060 Uiso 1 1 calc R T 1
C170 C 0.64676(13) 0.64868(13) 0.23991(10) 0.0559(10) Uani 1 1 d U T 1
H17A H 0.6164 0.6660 0.2203 0.067 Uiso 1 1 calc R T 1
H17B H 0.6579 0.6174 0.2191 0.067 Uiso 1 1 calc R T 1
C171 C 0.70282(17) 0.69285(14) 0.26532(10) 0.1042(14) Uani 1 1 d U T 1
H17C H 0.6910 0.7251 0.2846 0.125 Uiso 1 1 calc R T 1
H17D H 0.7319 0.6761 0.2866 0.125 Uiso 1 1 calc R T 1
C172 C 0.7294(2) 0.7113(3) 0.2312(2) 0.0353(15) Uiso 0.40 1 d P T 1
H17E H 0.7212 0.6821 0.2027 0.053 Uiso 0.40 1 calc PR T 1
H17F H 0.7721 0.7197 0.2445 0.053 Uiso 0.40 1 calc PR T 1
H17G H 0.7131 0.7447 0.2235 0.053 Uiso 0.40 1 calc PR T 1
C872 C 0.7560(4) 0.6727(4) 0.2923(3) 0.086(3) Uiso 0.40 1 d P L 2
C173 C 0.52514(12) 0.58996(12) 0.22234(9) 0.0518(10) Uani 1 1 d U T 1
H17H H 0.4966 0.5562 0.2088 0.062 Uiso 1 1 calc R T 1
H17I H 0.5400 0.6001 0.1965 0.062 Uiso 1 1 calc R T 1
C174 C 0.49289(13) 0.63649(13) 0.24125(10) 0.0629(11) Uani 1 1 d U T 1
H17J H 0.4767 0.6262 0.2665 0.075 Uiso 1 1 calc R T 1
H17K H 0.5211 0.6704 0.2552 0.075 Uiso 1 1 calc R T 1
C175 C 0.44397(13) 0.64855(14) 0.20395(12) 0.0762(13) Uani 1 1 d DU T 1
H17L H 0.4178 0.6138 0.1879 0.091 Uiso 1 1 calc R T 1
H17M H 0.4606 0.6622 0.1803 0.091 Uiso 1 1 calc R T 1
C176 C 0.40714(14) 0.69228(15) 0.22390(14) 0.1105(15) Uani 1 1 d DU T 1
H17N H 0.4032 0.6866 0.2545 0.166 Uiso 1 1 calc R T 1
H17O H 0.3680 0.6883 0.2021 0.166 Uiso 1 1 calc R T 1
H17P H 0.4270 0.7296 0.2276 0.166 Uiso 1 1 calc R T 1
C177 C 0.61218(12) 0.21864(11) 0.07483(10) 0.0513(10) Uani 1 1 d U U 1
H17Q H 0.6418 0.2002 0.0610 0.062 Uiso 1 1 calc R U 1
H17R H 0.6000 0.1955 0.0953 0.062 Uiso 1 1 calc R U 1
C178 C 0.55858(13) 0.22121(12) 0.03509(12) 0.0630(11) Uani 1 1 d U U 1
H17S H 0.5264 0.2350 0.0484 0.076 Uiso 1 1 calc R U 1
H17T H 0.5690 0.2471 0.0161 0.076 Uiso 1 1 calc R U 1
C179 C 0.53838(14) 0.16379(15) 0.00432(12) 0.0856(15) Uani 1 1 d DU U 1
H17U H 0.5011 0.1644 -0.0193 0.103 Uiso 1 1 calc R U 1
H17V H 0.5308 0.1376 0.0240 0.103 Uiso 1 1 calc R U 1
C180 C 0.5847(2) 0.1440(2) -0.02082(16) 0.160(3) Uani 1 1 d DU U 1
H18A H 0.5919 0.1697 -0.0405 0.241 Uiso 1 1 calc R U 1
H18B H 0.5705 0.1069 -0.0406 0.241 Uiso 1 1 calc R U 1
H18C H 0.6213 0.1425 0.0025 0.241 Uiso 1 1 calc R U 1
C181 C 0.66335(12) 0.31145(11) 0.07566(11) 0.0608(11) Uani 1 1 d U U 1
H18D H 0.6287 0.3207 0.0536 0.073 Uiso 1 1 calc R U 1
H18E H 0.6837 0.3466 0.0969 0.073 Uiso 1 1 calc R U 1
C182 C 0.70475(16) 0.28770(16) 0.04729(15) 0.1241(17) Uani 1 1 d U U 1
H18F H 0.6858 0.2517 0.0266 0.149 Uiso 1 1 calc R U 1
H18G H 0.7411 0.2809 0.0690 0.149 Uiso 1 1 calc R U 1
C183 C 0.72094(18) 0.32696(18) 0.01701(15) 0.0759(13) Uiso 0.80 1 d P U 1
H18H H 0.7321 0.3064 -0.0107 0.091 Uiso 0.80 1 calc PR U 1
H18I H 0.6880 0.3481 0.0062 0.091 Uiso 0.80 1 calc PR U 1
C184 C 0.7635(3) 0.3579(3) 0.0448(3) 0.060(2) Uiso 0.40 1 d P U 1
H18J H 0.7494 0.3897 0.0620 0.091 Uiso 0.40 1 calc PR U 1
H18K H 0.7898 0.3710 0.0272 0.091 Uiso 0.40 1 calc PR U 1
H18L H 0.7850 0.3375 0.0671 0.091 Uiso 0.40 1 calc PR U 1
C185 C 0.59879(11) 0.30704(11) 0.12757(11) 0.0536(10) Uani 1 1 d U U 1
H18M H 0.5674 0.3155 0.1022 0.064 Uiso 1 1 calc R U 1
H18N H 0.6202 0.3428 0.1471 0.064 Uiso 1 1 calc R U 1
C186 C 0.57020(13) 0.27767(12) 0.15802(11) 0.0644(11) Uani 1 1 d U U 1
H18O H 0.6018 0.2706 0.1839 0.077 Uiso 1 1 calc R U 1
H18P H 0.5506 0.2412 0.1388 0.077 Uiso 1 1 calc R U 1
C187 C 0.52262(16) 0.30858(15) 0.18094(18) 0.149(2) Uani 1 1 d U U 1
H18Q H 0.4944 0.3230 0.1572 0.179 Uiso 1 1 calc R U 1
H18R H 0.5006 0.2830 0.1942 0.179 Uiso 1 1 calc R U 1
C188 C 0.5573(2) 0.35308(19) 0.21734(19) 0.173(2) Uani 1 1 d U U 1
H18S H 0.5863 0.3380 0.2395 0.260 Uiso 1 1 calc R U 1
H18T H 0.5315 0.3732 0.2341 0.260 Uiso 1 1 calc R U 1
H18U H 0.5776 0.3785 0.2033 0.260 Uiso 1 1 calc R U 1
C189 C 0.69111(12) 0.26216(11) 0.14154(11) 0.0536(10) Uani 1 1 d U U 1
H18V H 0.7165 0.2405 0.1249 0.064 Uiso 1 1 calc R U 1
H18W H 0.6746 0.2379 0.1592 0.064 Uiso 1 1 calc R U 1
C190 C 0.72945(13) 0.31023(13) 0.17655(12) 0.0689(12) Uani 1 1 d U U 1
H19A H 0.7059 0.3305 0.1959 0.083 Uiso 1 1 calc R U 1
H19B H 0.7451 0.3361 0.1597 0.083 Uiso 1 1 calc R U 1
C191 C 0.78003(13) 0.28964(13) 0.20808(10) 0.0595(11) Uani 1 1 d U U 1
H19C H 0.8013 0.2667 0.1882 0.071 Uiso 1 1 calc R U 1
H19D H 0.7640 0.2658 0.2263 0.071 Uiso 1 1 calc R U 1
C192 C 0.82320(14) 0.33639(15) 0.24206(11) 0.0826(14) Uani 1 1 d U U 1
H19E H 0.8414 0.3586 0.2243 0.124 Uiso 1 1 calc R U 1
H19F H 0.8538 0.3208 0.2626 0.124 Uiso 1 1 calc R U 1
H19G H 0.8023 0.3599 0.2613 0.124 Uiso 1 1 calc R U 1
C193 C 0.90101(11) 0.19241(10) 0.87285(9) 0.0445(9) Uani 1 1 d U V 1
H19H H 0.8794 0.1569 0.8530 0.053 Uiso 1 1 calc R V 1
H19I H 0.9322 0.1835 0.8981 0.053 Uiso 1 1 calc R V 1
C194 C 0.92996(13) 0.22270(12) 0.84289(11) 0.0633(11) Uani 1 1 d U V 1
H19J H 0.9519 0.2583 0.8623 0.076 Uiso 1 1 calc R V 1
H19K H 0.8993 0.2310 0.8169 0.076 Uiso 1 1 calc R V 1
C195 C 0.97268(11) 0.18671(12) 0.82239(9) 0.0506(8) Uani 1 1 d U V 1
H19L H 1.0025 0.2112 0.8149 0.061 Uiso 1 1 calc R V 1
H19M H 0.9936 0.1677 0.8466 0.061 Uiso 1 1 calc R V 1
C196 C 0.94262(15) 0.14428(15) 0.77908(12) 0.0401(9) Uiso 0.70 1 d P V 1
H19N H 0.9181 0.1161 0.7873 0.060 Uiso 1 1 calc R V 1
H19O H 0.9722 0.1267 0.7652 0.060 Uiso 1 1 calc R V 1
H19P H 0.9179 0.1622 0.7563 0.060 Uiso 1 1 calc R V 1
C197 C 0.80712(11) 0.23786(11) 0.85808(11) 0.0520(10) Uani 1 1 d U V 1
H19Q H 0.7818 0.2597 0.8747 0.062 Uiso 1 1 calc R V 1
H19R H 0.8234 0.2618 0.8401 0.062 Uiso 1 1 calc R V 1
C198 C 0.76881(12) 0.18920(11) 0.82353(12) 0.0600(11) Uani 1 1 d U V 1
H19S H 0.7521 0.1645 0.8407 0.072 Uiso 1 1 calc R V 1
H19T H 0.7928 0.1678 0.8053 0.072 Uiso 1 1 calc R V 1
C199 C 0.71920(11) 0.20904(13) 0.79017(10) 0.0545(10) Uani 1 1 d U V 1
H19U H 0.6976 0.2331 0.8088 0.065 Uiso 1 1 calc R V 1
H19V H 0.7362 0.2315 0.7715 0.065 Uiso 1 1 calc R V 1
C200 C 0.67653(15) 0.16183(16) 0.75703(12) 0.0926(16) Uani 1 1 d U V 1
H20A H 0.6979 0.1371 0.7393 0.139 Uiso 1 1 calc R V 1
H20B H 0.6469 0.1766 0.7351 0.139 Uiso 1 1 calc R V 1
H20C H 0.6572 0.1411 0.7752 0.139 Uiso 1 1 calc R V 1
C201 C 0.88748(12) 0.27961(10) 0.92454(11) 0.0500(10) Uani 1 1 d U V 1
H20D H 0.8576 0.2988 0.9375 0.060 Uiso 1 1 calc R V 1
H20E H 0.8999 0.3018 0.9036 0.060 Uiso 1 1 calc R V 1
C202 C 0.94058(13) 0.27978(12) 0.96526(11) 0.0652(11) Uani 1 1 d U V 1
H20F H 0.9735 0.2663 0.9528 0.078 Uiso 1 1 calc R V 1
H20G H 0.9305 0.2543 0.9847 0.078 Uiso 1 1 calc R V 1
C203 C 0.96012(13) 0.33879(12) 0.99618(11) 0.0643(11) Uani 1 1 d U V 1
H20H H 0.9981 0.3389 1.0192 0.077 Uiso 1 1 calc R V 1
H20I H 0.9664 0.3647 0.9760 0.077 Uiso 1 1 calc R V 1
C204 C 0.91650(17) 0.35870(18) 1.02191(14) 0.0591(12) Uiso 0.70 1 d P V 1
H20J H 0.8806 0.3637 0.9994 0.089 Uiso 1 1 calc R V 1
H20K H 0.9330 0.3941 1.0437 0.089 Uiso 1 1 calc R V 1
H20L H 0.9072 0.3314 1.0397 0.089 Uiso 1 1 calc R V 1
C205 C 0.83762(11) 0.18700(11) 0.92487(11) 0.0561(10) Uani 1 1 d U V 1
H20M H 0.8725 0.1731 0.9428 0.067 Uiso 1 1 calc R V 1
H20N H 0.8121 0.1545 0.9031 0.067 Uiso 1 1 calc R V 1
C206 C 0.80317(17) 0.21341(18) 0.96042(14) 0.0427(12) Uiso 0.60 1 d P V 1
H20O H 0.8310 0.2360 0.9891 0.051 Uiso 1 1 calc R V 1
H20P H 0.7760 0.2378 0.9461 0.051 Uiso 1 1 calc R V 1
C906 C 0.7756(3) 0.2049(3) 0.9328(2) 0.071(2) Uiso 0.50 1 d P M 2
C207 C 0.76874(15) 0.16704(15) 0.97288(12) 0.0410(9) Uiso 0.70 1 d PD V 1
H20Q H 0.7988 0.1468 0.9897 0.049 Uiso 1 1 calc R V 1
H20R H 0.7497 0.1856 0.9967 0.049 Uiso 1 1 calc R V 1
C208 C 0.7266(2) 0.1268(2) 0.9434(2) 0.0382(16) Uiso 0.40 1 d PD V 1
H20S H 0.6937 0.1442 0.9273 0.057 Uiso 0.40 1 calc PR V 1
H20T H 0.7124 0.1025 0.9616 0.057 Uiso 0.40 1 calc PR V 1
H20U H 0.7434 0.1050 0.9200 0.057 Uiso 0.40 1 calc PR V 1
C209 C 0.53769(9) 0.98046(9) 0.34668(8) 0.0268(6) Uani 1 1 d U W 1
H20V H 0.5350 1.0161 0.3671 0.032 Uiso 1 1 calc R W 1
H20W H 0.5659 0.9878 0.3282 0.032 Uiso 1 1 calc R W 1
C210 C 0.47810(10) 0.96006(11) 0.31303(8) 0.0370(8) Uani 1 1 d U W 1
H21A H 0.4499 0.9504 0.3308 0.044 Uiso 1 1 calc R W 1
H21B H 0.4809 0.9262 0.2904 0.044 Uiso 1 1 calc R W 1
C211 C 0.45576(10) 1.00424(11) 0.28630(10) 0.0461(9) Uani 1 1 d U W 1
H21C H 0.4543 1.0383 0.3092 0.055 Uiso 1 1 calc R W 1
H21D H 0.4839 1.0132 0.2683 0.055 Uiso 1 1 calc R W 1
C212 C 0.39631(12) 0.98679(14) 0.25325(12) 0.0818(13) Uani 1 1 d U W 1
H21E H 0.3975 0.9535 0.2301 0.123 Uiso 1 1 calc R W 1
H21F H 0.3844 1.0166 0.2371 0.123 Uiso 1 1 calc R W 1
H21G H 0.3679 0.9788 0.2709 0.123 Uiso 1 1 calc R W 1
C213 C 0.52654(9) 0.93996(9) 0.41409(7) 0.0277(6) Uani 1 1 d U W 1
H21H H 0.4857 0.9237 0.3973 0.033 Uiso 1 1 calc R W 1
H21I H 0.5252 0.9786 0.4300 0.033 Uiso 1 1 calc R W 1
C214 C 0.55079(10) 0.90688(10) 0.45184(8) 0.0337(7) Uani 1 1 d U W 1
H21J H 0.5437 0.8668 0.4375 0.040 Uiso 1 1 calc R W 1
H21K H 0.5938 0.9174 0.4645 0.040 Uiso 1 1 calc R W 1
C215 C 0.52053(11) 0.91886(12) 0.49172(10) 0.0511(8) Uiso 1 1 d . W 1
H21L H 0.5374 0.8979 0.5158 0.061 Uiso 1 1 calc R W 1
H21M H 0.5299 0.9588 0.5066 0.061 Uiso 1 1 calc R W 1
C216 C 0.45574(14) 0.90495(14) 0.47787(10) 0.0789(12) Uani 1 1 d U W 1
H21N H 0.4376 0.9314 0.4600 0.118 Uiso 1 1 calc R W 1
H21O H 0.4414 0.9068 0.5061 0.118 Uiso 1 1 calc R W 1
H21P H 0.4453 0.8674 0.4583 0.118 Uiso 1 1 calc R W 1
C217 C 0.55824(10) 0.88190(10) 0.35009(8) 0.0336(6) Uiso 1 1 d . W 1
H21Q H 0.5741 0.8583 0.3722 0.040 Uiso 1 1 calc R W 1
H21R H 0.5161 0.8681 0.3357 0.040 Uiso 1 1 calc R W 1
C218 C 0.59020(11) 0.87500(10) 0.31158(9) 0.0408(8) Uani 1 1 d U W 1
H21S H 0.6332 0.8795 0.3258 0.049 Uiso 1 1 calc R W 1
H21T H 0.5814 0.9041 0.2932 0.049 Uiso 1 1 calc R W 1
C219 C 0.57154(12) 0.81823(11) 0.27893(9) 0.0464(9) Uani 1 1 d U W 1
H21U H 0.5292 0.8150 0.2629 0.056 Uiso 1 1 calc R W 1
H21V H 0.5772 0.7893 0.2978 0.056 Uiso 1 1 calc R W 1
C220 C 0.60676(14) 0.80851(13) 0.24204(10) 0.0659(12) Uani 1 1 d U W 1
H22A H 0.6042 0.8390 0.2253 0.099 Uiso 1 1 calc R W 1
H22B H 0.5906 0.7735 0.2196 0.099 Uiso 1 1 calc R W 1
H22C H 0.6480 0.8069 0.2576 0.099 Uiso 1 1 calc R W 1
C221 C 0.62663(10) 0.96256(10) 0.40148(8) 0.0345(7) Uani 1 1 d U W 1
H22D H 0.6464 0.9681 0.3768 0.041 Uiso 1 1 calc R W 1
H22E H 0.6455 0.9339 0.4168 0.041 Uiso 1 1 calc R W 1
C222 C 0.63717(10) 1.01700(10) 0.43837(9) 0.0365(8) Uani 1 1 d U W 1
H22F H 0.6153 1.0452 0.4245 0.044 Uiso 1 1 calc R W 1
H22G H 0.6223 1.0109 0.4654 0.044 Uiso 1 1 calc R W 1
C223 C 0.70193(11) 1.03779(10) 0.45506(11) 0.0486(10) Uani 1 1 d U W 1
H22H H 0.7171 1.0426 0.4278 0.058 Uiso 1 1 calc R W 1
H22I H 0.7236 1.0102 0.4699 0.058 Uiso 1 1 calc R W 1
C224 C 0.71224(13) 1.09261(11) 0.49028(10) 0.0578(11) Uani 1 1 d U W 1
H22J H 0.6922 1.1203 0.4751 0.087 Uiso 1 1 calc R W 1
H22K H 0.7546 1.1050 0.5015 0.087 Uiso 1 1 calc R W 1
H22L H 0.6966 1.0879 0.5170 0.087 Uiso 1 1 calc R W 1
C225 C 0.94173(10) 0.61792(9) 0.65006(8) 0.0291(7) Uani 1 1 d U X 1
H22M H 0.9253 0.6417 0.6282 0.035 Uiso 1 1 calc R X 1
H22N H 0.9839 0.6317 0.6639 0.035 Uiso 1 1 calc R X 1
C226 C 0.91040(10) 0.62405(10) 0.68947(8) 0.0328(8) Uani 1 1 d U X 1
H22O H 0.8673 0.6185 0.6757 0.039 Uiso 1 1 calc R X 1
H22P H 0.9206 0.5954 0.7080 0.039 Uiso 1 1 calc R X 1
C227 C 0.92784(11) 0.68006(10) 0.72094(8) 0.0382(8) Uani 1 1 d U X 1
H22Q H 0.9230 0.7083 0.7014 0.046 Uiso 1 1 calc R X 1
H22R H 0.9700 0.6834 0.7376 0.046 Uiso 1 1 calc R X 1
C228 C 0.89176(14) 0.69236(14) 0.75771(10) 0.0743(12) Uani 1 1 d U X 1
H22S H 0.8497 0.6855 0.7418 0.111 Uiso 1 1 calc R X 1
H22T H 0.9018 0.7312 0.7745 0.111 Uiso 1 1 calc R X 1
H22U H 0.9009 0.6682 0.7802 0.111 Uiso 1 1 calc R X 1
C229 C 0.97212(10) 0.56070(11) 0.58558(8) 0.0358(7) Uiso 1 1 d . X 1
H22V H 1.0129 0.5773 0.6024 0.043 Uiso 1 1 calc R X 1
H22W H 0.9740 0.5221 0.5701 0.043 Uiso 1 1 calc R X 1
C230 C 0.94929(11) 0.59197(11) 0.54791(9) 0.0403(8) Uani 1 1 d U X 1
H23A H 0.9549 0.6321 0.5619 0.048 Uiso 1 1 calc R X 1
H23B H 0.9066 0.5805 0.5343 0.048 Uiso 1 1 calc R X 1
C231 C 0.98135(11) 0.58106(11) 0.50870(8) 0.0484(8) Uani 1 1 d U X 1
H23C H 0.9731 0.5411 0.4938 0.058 Uiso 1 1 calc R X 1
H23D H 0.9643 0.6017 0.4844 0.058 Uiso 1 1 calc R X 1
C232 C 1.04658(12) 0.59639(18) 0.52316(12) 0.1048(16) Uani 1 1 d U X 1
H23E H 1.0559 0.6352 0.5401 0.157 Uiso 1 1 calc R X 1
H23F H 1.0618 0.5915 0.4951 0.157 Uiso 1 1 calc R X 1
H23G H 1.0649 0.5726 0.5437 0.157 Uiso 1 1 calc R X 1
C233 C 0.87227(9) 0.53780(9) 0.59821(8) 0.0295(7) Uani 1 1 d U X 1
H23H H 0.8520 0.5324 0.6227 0.035 Uiso 1 1 calc R X 1
H23I H 0.8538 0.5664 0.5826 0.035 Uiso 1 1 calc R X 1
C234 C 0.86273(10) 0.48406(11) 0.56213(9) 0.0388(8) Uani 1 1 d U X 1
H23J H 0.8851 0.4565 0.5764 0.047 Uiso 1 1 calc R X 1
H23K H 0.8779 0.4904 0.5353 0.047 Uiso 1 1 calc R X 1
C235 C 0.79782(11) 0.46118(11) 0.54430(10) 0.0430(9) Uani 1 1 d U X 1
H23L H 0.7756 0.4883 0.5292 0.052 Uiso 1 1 calc R X 1
H23M H 0.7823 0.4559 0.5713 0.052 Uiso 1 1 calc R X 1
C236 C 0.78828(13) 0.40530(12) 0.50843(11) 0.0622(12) Uani 1 1 d U X 1
H23N H 0.8021 0.4108 0.4811 0.093 Uiso 1 1 calc R X 1
H23O H 0.7463 0.3914 0.4983 0.093 Uiso 1 1 calc R X 1
H23P H 0.8104 0.3784 0.5232 0.093 Uiso 1 1 calc R X 1
C237 C 0.96213(10) 0.52104(10) 0.65306(8) 0.0336(6) Uiso 1 1 d . X 1
H23Q H 0.9647 0.4853 0.6326 0.040 Uiso 1 1 calc R X 1
H23R H 0.9341 0.5136 0.6717 0.040 Uiso 1 1 calc R X 1
C238 C 1.02226(10) 0.54098(10) 0.68689(9) 0.0352(8) Uani 1 1 d U X 1
H23S H 1.0199 0.5745 0.7100 0.042 Uiso 1 1 calc R X 1
H23T H 1.0506 0.5508 0.6693 0.042 Uiso 1 1 calc R X 1
C239 C 1.04352(12) 0.49548(11) 0.71257(9) 0.0433(9) Uani 1 1 d U X 1
H23U H 1.0148 0.4858 0.7299 0.052 Uiso 1 1 calc R X 1
H23V H 1.0452 0.4620 0.6891 0.052 Uiso 1 1 calc R X 1
C240 C 1.10320(15) 0.51237(15) 0.74662(13) 0.0925(15) Uani 1 1 d U X 1
H24A H 1.1325 0.5189 0.7293 0.139 Uiso 1 1 calc R X 1
H24B H 1.1137 0.4828 0.7636 0.139 Uiso 1 1 calc R X 1
H24C H 1.1023 0.5464 0.7692 0.139 Uiso 1 1 calc R X 1
C241 C 0.1719(3) -0.0524(2) 0.73130(17) 0.212(3) Uani 1 1 d U J 1
H24D H 0.1300 -0.0653 0.7171 0.319 Uiso 1 1 calc R J 1
H24E H 0.1946 -0.0841 0.7291 0.319 Uiso 1 1 calc R J 1
H24F H 0.1852 -0.0257 0.7146 0.319 Uiso 1 1 calc R J 1
C242 C 0.18075(16) -0.02497(19) 0.7823(2) 0.172(3) Uani 1 1 d U J 1
H24G H 0.1761 -0.0529 0.8012 0.206 Uiso 1 1 calc R J 1
H24H H 0.2205 -0.0041 0.7953 0.206 Uiso 1 1 calc R J 1
C243 C 0.13594(15) 0.0392(2) 0.82833(12) 0.1192(18) Uani 1 1 d U J 1
H24I H 0.1760 0.0577 0.8451 0.143 Uiso 1 1 calc R J 1
H24J H 0.1254 0.0115 0.8458 0.143 Uiso 1 1 calc R J 1
C244 C 0.09194(16) 0.08221(16) 0.82673(11) 0.0949(16) Uani 1 1 d U J 1
H24K H 0.0885 0.0967 0.7981 0.142 Uiso 1 1 calc R J 1
H24L H 0.1059 0.1127 0.8544 0.142 Uiso 1 1 calc R J 1
H24M H 0.0534 0.0647 0.8268 0.142 Uiso 1 1 calc R J 1
C245 C 0.5801(3) 0.8186(3) 0.9050(2) 0.0644(18) Uiso 0.50 1 d P K 1
H24N H 0.6035 0.8548 0.9188 0.097 Uiso 0.50 1 calc PR K 1
H24O H 0.5572 0.8093 0.9264 0.097 Uiso 0.50 1 calc PR K 1
H24P H 0.5534 0.8199 0.8747 0.097 Uiso 0.50 1 calc PR K 1
C246 C 0.6186(2) 0.7773(2) 0.8980(2) 0.0520(15) Uiso 0.50 1 d P K 1
H24Q H 0.6494 0.7802 0.9276 0.062 Uiso 0.50 1 calc PR K 1
H24R H 0.5958 0.7402 0.8903 0.062 Uiso 0.50 1 calc PR K 1
C247 C 0.6798(3) 0.7379(3) 0.8567(2) 0.081(2) Uiso 0.50 1 d P K 1
H24S H 0.6555 0.7022 0.8405 0.097 Uiso 0.50 1 calc PR K 1
H24T H 0.7060 0.7336 0.8867 0.097 Uiso 0.50 1 calc PR K 1
C248 C 0.7180(3) 0.7613(3) 0.8224(2) 0.0515(19) Uiso 0.40 1 d P K 1
H24U H 0.6955 0.7498 0.7894 0.077 Uiso 0.40 1 calc PR K 1
H24V H 0.7557 0.7460 0.8265 0.077 Uiso 0.40 1 calc PR K 1
H24W H 0.7252 0.8018 0.8312 0.077 Uiso 0.40 1 calc PR K 1
C249 C 0.84891(19) 0.10819(18) 0.39634(15) 0.0625(13) Uiso 0.70 1 d P H 1
H2A9 H 0.8111 0.1039 0.3722 0.075 Uiso 0.70 1 calc PR H 1
H24 H 0.8799 0.1219 0.3826 0.075 Uiso 0.70 1 calc PR H 1
C250 C 0.85979(19) 0.05593(19) 0.40361(16) 0.0696(14) Uiso 0.70 1 d P H 1
H25A H 0.9023 0.0538 0.4109 0.104 Uiso 0.70 1 calc PR H 1
H25B H 0.8402 0.0281 0.3751 0.104 Uiso 0.70 1 calc PR H 1
H25C H 0.8446 0.0488 0.4299 0.104 Uiso 0.70 1 calc PR H 1
C251 C 0.8445(2) 0.2428(2) 0.47816(17) 0.0842(17) Uiso 0.70 1 d P H 1
H25D H 0.8667 0.2311 0.5061 0.126 Uiso 0.70 1 calc PR H 1
H25E H 0.8090 0.2575 0.4844 0.126 Uiso 0.70 1 calc PR H 1
H25F H 0.8689 0.2716 0.4706 0.126 Uiso 0.70 1 calc PR H 1
C252 C 0.8287(2) 0.1982(2) 0.44091(19) 0.0930(18) Uiso 0.70 1 d P H 1
H25G H 0.7855 0.1905 0.4351 0.112 Uiso 0.70 1 calc PR H 1
H25H H 0.8351 0.2132 0.4139 0.112 Uiso 0.70 1 calc PR H 1
C253 C 0.41089(17) 0.41558(18) 0.17306(15) 0.1183(19) Uani 1 1 d U I 1
H25I H 0.4500 0.4337 0.1751 0.177 Uiso 1 1 calc R I 1
H25J H 0.3987 0.3858 0.1448 0.177 Uiso 1 1 calc R I 1
H25K H 0.4123 0.4000 0.2010 0.177 Uiso 1 1 calc R I 1
C254 C 0.36628(16) 0.4584(2) 0.17033(13) 0.148(2) Uani 1 1 d U I 1
H25L H 0.3769 0.4856 0.1525 0.178 Uiso 1 1 calc R I 1
H25M H 0.3264 0.4394 0.1535 0.178 Uiso 1 1 calc R I 1
C255 C 0.32351(14) 0.52337(16) 0.21859(11) 0.0861(12) Uani 1 1 d U I 1
H25N H 0.2839 0.5030 0.2031 0.103 Uiso 1 1 calc R I 1
H25O H 0.3301 0.5523 0.2011 0.103 Uiso 1 1 calc R I 1
C256 C 0.32490(19) 0.5510(2) 0.26830(14) 0.135(2) Uani 1 1 d U I 1
H25P H 0.3133 0.5232 0.2847 0.202 Uiso 1 1 calc R I 1
H25Q H 0.2975 0.5790 0.2677 0.202 Uiso 1 1 calc R I 1
H25R H 0.3648 0.5687 0.2848 0.202 Uiso 1 1 calc R I 1
C257 C 0.10482(11) 0.77547(11) 0.88955(10) 0.0503(9) Uani 1 1 d U Y 1
H257 H 0.0881 0.8065 0.9027 0.060 Uiso 1 1 calc R Y 1
C258 C 0.09332(12) 0.67960(12) 0.85289(12) 0.0784(12) Uani 1 1 d U Y 1
H25S H 0.1355 0.6876 0.8560 0.118 Uiso 1 1 calc R Y 1
H25T H 0.0724 0.6687 0.8195 0.118 Uiso 1 1 calc R Y 1
H25U H 0.0867 0.6494 0.8686 0.118 Uiso 1 1 calc R Y 1
C259 C 0.01088(10) 0.72307(11) 0.87751(10) 0.0470(9) Uani 1 1 d U Y 1
H25V H 0.0020 0.7589 0.8929 0.071 Uiso 1 1 calc R Y 1
H25W H 0.0054 0.6954 0.8960 0.071 Uiso 1 1 calc R Y 1
H25$ H -0.0157 0.7115 0.8459 0.071 Uiso 1 1 calc R Y 1
C260 C 0.65732(12) 1.07037(13) 0.62933(12) 0.0784(12) Uani 1 1 d U Z 1
H26A H 0.6182 1.0608 0.6336 0.118 Uiso 1 1 calc R Z 1
H26B H 0.6537 1.0913 0.6043 0.118 Uiso 1 1 calc R Z 1
H26C H 0.6826 1.0930 0.6588 0.118 Uiso 1 1 calc R Z 1
C261 C 0.74129(11) 1.02852(11) 0.60981(10) 0.0527(9) Uani 1 1 d U Z 1
H26D H 0.7559 0.9925 0.6034 0.079 Uiso 1 1 calc R Z 1
H26E H 0.7676 1.0520 0.6383 0.079 Uiso 1 1 calc R Z 1
H26F H 0.7399 1.0464 0.5831 0.079 Uiso 1 1 calc R Z 1
C262 C 0.65348(11) 0.97234(9) 0.61051(9) 0.0454(8) Uani 1 1 d U Z 1
H262 H 0.6711 0.9407 0.5999 0.055 Uiso 1 1 calc R Z 1
C263 C 0.74628(12) 0.93775(14) 0.33402(11) 0.0635(11) Uani 1 1 d U A 1
H263 H 0.7513 0.9405 0.3668 0.076 Uiso 1 1 calc R A 1
C264 C 0.76657(15) 0.89357(15) 0.26313(10) 0.0774(13) Uani 1 1 d U A 1
H26G H 0.7307 0.8682 0.2469 0.116 Uiso 1 1 calc R A 1
H26H H 0.8005 0.8778 0.2546 0.116 Uiso 1 1 calc R A 1
H26I H 0.7631 0.9293 0.2538 0.116 Uiso 1 1 calc R A 1
C265 C 0.81111(13) 0.86697(12) 0.33917(11) 0.0731(11) Uani 1 1 d U A 1
H26J H 0.8081 0.8742 0.3718 0.110 Uiso 1 1 calc R A 1
H26K H 0.8521 0.8755 0.3388 0.110 Uiso 1 1 calc R A 1
H26L H 0.7977 0.8279 0.3245 0.110 Uiso 1 1 calc R A 1
C266 C 0.48894(11) 0.77701(11) 0.12249(10) 0.0519(10) Uani 1 1 d U B 1
H26M H 0.4984 0.7416 0.1068 0.078 Uiso 1 1 calc R B 1
H26N H 0.5150 0.7882 0.1543 0.078 Uiso 1 1 calc R B 1
H26O H 0.4944 0.8053 0.1046 0.078 Uiso 1 1 calc R B 1
C267 C 0.40615(12) 0.82095(12) 0.14690(14) 0.0874(14) Uani 1 1 d U B 1
H26P H 0.3698 0.8103 0.1552 0.131 Uiso 1 1 calc R B 1
H26Q H 0.3981 0.8455 0.1246 0.131 Uiso 1 1 calc R B 1
H26R H 0.4359 0.8403 0.1754 0.131 Uiso 1 1 calc R B 1
C268 C 0.39339(12) 0.72394(11) 0.10965(10) 0.0524(10) Uani 1 1 d U B 1
H268 H 0.4094 0.6927 0.0960 0.063 Uiso 1 1 calc R B 1
C269 C 0.84665(13) 0.52597(13) 0.38924(10) 0.0549(9) Uiso 1 1 d . C 1
H269 H 0.8286 0.5574 0.3998 0.066 Uiso 1 1 calc R C 1
C270 C 0.84297(12) 0.42887(11) 0.36915(14) 0.0840(14) Uani 1 1 d U C 1
H27A H 0.8375 0.4214 0.3350 0.126 Uiso 1 1 calc R C 1
H27B H 0.8238 0.3975 0.3777 0.126 Uiso 1 1 calc R C 1
H27C H 0.8851 0.4342 0.3849 0.126 Uiso 1 1 calc R C 1
C271 C 0.75854(11) 0.47084(11) 0.39031(10) 0.0492(9) Uani 1 1 d U C 1
H27D H 0.7508 0.5051 0.4091 0.074 Uiso 1 1 calc R C 1
H27E H 0.7556 0.4405 0.4067 0.074 Uiso 1 1 calc R C 1
H27F H 0.7296 0.4619 0.3596 0.074 Uiso 1 1 calc R C 1
C272 C 0.75402(12) 0.56089(12) 0.66532(11) 0.0591(11) Uani 1 1 d U D 1
H272 H 0.7489 0.5575 0.6324 0.071 Uiso 1 1 calc R D 1
C273 C 0.69086(12) 0.63213(13) 0.66135(11) 0.0651(11) Uani 1 1 d U D 1
H27G H 0.7076 0.6709 0.6741 0.098 Uiso 1 1 calc R D 1
H27H H 0.6508 0.6271 0.6651 0.098 Uiso 1 1 calc R D 1
H27I H 0.6898 0.6223 0.6279 0.098 Uiso 1 1 calc R D 1
C274 C 0.73327(15) 0.60691(15) 0.73622(11) 0.0806(14) Uani 1 1 d U D 1
H27J H 0.7634 0.5853 0.7502 0.121 Uiso 1 1 calc R D 1
H27K H 0.6958 0.5955 0.7425 0.121 Uiso 1 1 calc R D 1
H27L H 0.7453 0.6464 0.7501 0.121 Uiso 1 1 calc R D 1
C275 C 0.05903(15) 0.7255(2) 0.63595(16) 0.156(2) Uani 1 1 d U E 1
C276 C 0.0248(3) 0.7592(3) 0.6101(2) 0.0172(15) Uiso 0.30 1 d P E 1
C278 C 0.43892(15) 0.78167(15) 0.36576(12) 0.0772(11) Uiso 1 1 d . F 1
H278 H 0.4714 0.7955 0.3923 0.093 Uiso 1 1 calc R F 1
C279 C 0.3654(3) 0.7195(3) 0.3369(3) 0.035(2) Uiso 0.30 1 d P F 1
H27M H 0.3466 0.7178 0.3625 0.053 Uiso 0.30 1 calc PR F 1
H27N H 0.3549 0.6843 0.3137 0.053 Uiso 0.30 1 calc PR F 1
H27O H 0.3518 0.7497 0.3217 0.053 Uiso 0.30 1 calc PR F 1
C280 C 0.4641(3) 0.6909(3) 0.3723(3) 0.091(3) Uiso 0.50 1 d P F 1
H28A H 0.5052 0.7052 0.3764 0.136 Uiso 0.50 1 calc PR F 1
H28B H 0.4545 0.6553 0.3496 0.136 Uiso 0.50 1 calc PR F 1
H28C H 0.4582 0.6857 0.4025 0.136 Uiso 0.50 1 calc PR F 1
C281 C 0.8822(3) 0.7172(3) 0.3246(2) 0.0691(19) Uiso 0.50 1 d P G 1
C282 C 0.9386(3) 0.7879(3) 0.2751(2) 0.0674(19) Uiso 0.50 1 d P N 1
C293 C 0.8130(3) 0.7571(3) 0.1498(2) 0.069(2) Uiso 0.50 1 d P L 1
C294 C 0.8928(3) 0.7161(3) 0.0946(2) 0.088(2) Uiso 0.60 1 d P L 1
C295 C 0.9241(3) 0.6713(3) 0.0982(2) 0.069(2) Uiso 0.50 1 d P L 1
C297 C 0.6411(2) 0.43932(19) 0.59805(17) 0.0739(15) Uiso 0.70 1 d P M 1
H29A H 0.6495 0.4505 0.5704 0.111 Uiso 0.70 1 calc PR M 1
H29C H 0.6644 0.4651 0.6266 0.111 Uiso 0.70 1 calc PR M 1
H29D H 0.5991 0.4400 0.5963 0.111 Uiso 0.70 1 calc PR M 1
C298 C 0.6557(3) 0.3862(2) 0.5991(2) 0.0766(18) Uiso 0.60 1 d P M 1
H29E H 0.6959 0.3905 0.6201 0.092 Uiso 0.60 1 calc PR M 1
H29F H 0.6291 0.3695 0.6152 0.092 Uiso 0.60 1 calc PR M 1
C299 C 0.66557(19) 0.30207(18) 0.56495(15) 0.0571(12) Uiso 0.70 1 d P M 1
H29G H 0.6334 0.2840 0.5749 0.069 Uiso 0.70 1 calc PR M 1
H29H H 0.7022 0.3040 0.5900 0.069 Uiso 0.70 1 calc PR M 1
C300 C 0.67196(17) 0.26655(17) 0.52357(14) 0.0372(10) Uiso 0.60 1 d P M 1
H30A H 0.6591 0.2838 0.4965 0.056 Uiso 0.60 1 calc PR M 1
H30B H 0.6478 0.2310 0.5182 0.056 Uiso 0.60 1 calc PR M 1
H30C H 0.7133 0.2605 0.5275 0.056 Uiso 0.60 1 calc PR M 1
C080 C 0.4748(2) 0.7415(2) 0.3952(2) 0.0479(15) Uiso 0.50 1 d P O 2
C301 C 0.59777(18) 0.77096(19) 0.68260(15) 0.0427(11) Uiso 0.60 1 d P . .
C302 C 0.5727(2) 0.7596(2) 0.72144(17) 0.0508(13) Uiso 0.60 1 d P N .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O1 Mo1 O2 105.76(8) . .
O1 Mo1 O4 99.50(7) . .
O2 Mo1 O4 102.49(7) . .
O1 Mo1 O9 101.71(6) . .
O2 Mo1 O9 97.53(6) . .
O4 Mo1 O9 145.51(6) . .
O1 Mo1 O3 92.59(6) . .
O2 Mo1 O3 160.24(7) . .
O4 Mo1 O3 81.14(5) . .
O9 Mo1 O3 71.07(5) . .
O1 Mo1 O5 162.43(6) . .
O2 Mo1 O5 91.03(7) . .
O4 Mo1 O5 71.21(6) . .
O9 Mo1 O5 80.71(5) . .
O3 Mo1 O5 71.56(5) . .
O6 Mo2 O12 106.40(8) . .
O6 Mo2 O4 99.46(7) . .
O12 Mo2 O4 102.09(7) . .
O6 Mo2 O8 101.07(7) . .
O12 Mo2 O8 98.80(7) . .
O4 Mo2 O8 145.09(5) . .
O6 Mo2 O5 160.79(7) . .
O12 Mo2 O5 92.18(6) . .
O4 Mo2 O5 71.28(5) . .
O8 Mo2 O5 80.32(5) . .
O6 Mo2 O7 92.16(6) . .
O12 Mo2 O7 160.55(6) . .
O4 Mo2 O7 79.98(6) . .
O8 Mo2 O7 71.34(6) . .
O5 Mo2 O7 69.97(5) . .
O11 Mo3 O10 105.20(8) . .
O11 Mo3 O8 98.67(7) . 2_575
O10 Mo3 O8 102.10(7) . 2_575
O11 Mo3 O9 102.49(7) . .
O10 Mo3 O9 98.11(7) . .
O8 Mo3 O9 145.63(6) 2_575 .
O11 Mo3 O3 92.90(6) . .
O10 Mo3 O3 160.72(7) . .
O8 Mo3 O3 81.25(5) 2_575 .
O9 Mo3 O3 70.98(5) . .
O11 Mo3 O7 161.42(6) . 2_575
O10 Mo3 O7 92.28(7) . 2_575
O8 Mo3 O7 71.00(6) 2_575 2_575
O9 Mo3 O7 80.76(6) . 2_575
O3 Mo3 O7 70.65(5) . 2_575
O26 Mo4 O27 106.01(8) . .
O26 Mo4 O25 98.88(7) . .
O27 Mo4 O25 102.54(7) . .
O26 Mo4 O16 101.30(7) . .
O27 Mo4 O16 99.13(7) . .
O25 Mo4 O16 144.88(6) . .
O26 Mo4 O22 160.52(7) . .
O27 Mo4 O22 92.53(6) . .
O25 Mo4 O22 70.67(5) . .
O16 Mo4 O22 81.14(5) . .
O26 Mo4 O18 91.80(7) . .
O27 Mo4 O18 161.04(6) . .
O25 Mo4 O18 80.54(6) . .
O16 Mo4 O18 70.42(6) . .
O22 Mo4 O18 70.63(5) . .
O17 Mo5 O19 106.36(7) . .
O17 Mo5 O16 101.37(7) . .
O19 Mo5 O16 98.49(8) . .
O17 Mo5 O21 99.18(8) . .
O19 Mo5 O21 102.65(7) . .
O16 Mo5 O21 144.87(6) . .
O17 Mo5 O18 91.86(6) . .
O19 Mo5 O18 160.70(6) . .
O16 Mo5 O18 71.10(6) . .
O21 Mo5 O18 80.09(6) . .
O17 Mo5 O20 160.70(7) . .
O19 Mo5 O20 92.26(6) . .
O16 Mo5 O20 80.35(6) . .
O21 Mo5 O20 71.15(6) . .
O18 Mo5 O20 70.33(5) . .
O24 Mo6 O23 105.62(8) . .
O24 Mo6 O21 100.34(7) . 2_665
O23 Mo6 O21 102.72(7) . 2_665
O24 Mo6 O25 101.68(7) . .
O23 Mo6 O25 97.54(7) . .
O21 Mo6 O25 144.67(6) 2_665 .
O24 Mo6 O22 92.89(7) . .
O23 Mo6 O22 159.97(7) . .
O21 Mo6 O22 80.89(5) 2_665 .
O25 Mo6 O22 70.74(5) . .
O24 Mo6 O20 163.10(7) . 2_665
O23 Mo6 O20 90.61(7) . 2_665
O21 Mo6 O20 70.84(6) 2_665 2_665
O25 Mo6 O20 80.39(6) . 2_665
O22 Mo6 O20 71.78(5) . 2_665
O49 Mo7 O50 105.13(8) . .
O49 Mo7 O51 103.95(7) . .
O50 Mo7 O51 97.92(7) . .
O49 Mo7 O52 99.03(7) . .
O50 Mo7 O52 101.22(7) . .
O51 Mo7 O52 144.94(6) . .
O49 Mo7 O46 91.61(7) . .
O50 Mo7 O46 161.72(7) . .
O51 Mo7 O46 70.41(6) . .
O52 Mo7 O46 82.94(6) . .
O49 Mo7 O45 161.61(7) . .
O50 Mo7 O45 92.00(7) . .
O51 Mo7 O45 79.74(5) . .
O52 Mo7 O45 70.55(5) . .
O46 Mo7 O45 72.45(5) . .
O54 Mo8 O53 105.67(8) . .
O54 Mo8 O31 100.06(7) . .
O53 Mo8 O31 101.09(7) . .
O54 Mo8 O52 101.83(7) . .
O53 Mo8 O52 98.28(7) . .
O31 Mo8 O52 145.49(6) . .
O54 Mo8 O45 92.70(6) . .
O53 Mo8 O45 160.84(7) . .
O31 Mo8 O45 80.57(5) . .
O52 Mo8 O45 72.09(5) . .
O54 Mo8 O43 160.41(6) . .
O53 Mo8 O43 93.35(7) . .
O31 Mo8 O43 71.09(6) . .
O52 Mo8 O43 79.54(6) . .
O45 Mo8 O43 68.93(5) . .
O33 Mo9 O32 105.50(7) . .
O33 Mo9 O31 98.79(7) . .
O32 Mo9 O31 100.98(7) . .
O33 Mo9 O34 102.92(7) . .
O32 Mo9 O34 98.33(7) . .
O31 Mo9 O34 145.77(5) . .
O33 Mo9 O35 96.08(6) . .
O32 Mo9 O35 157.80(6) . .
O31 Mo9 O35 80.43(5) . .
O34 Mo9 O35 71.28(5) . .
O33 Mo9 O43 165.73(6) . .
O32 Mo9 O43 86.80(6) . .
O31 Mo9 O43 71.26(5) . .
O34 Mo9 O43 81.96(5) . .
O35 Mo9 O43 72.56(4) . .
O36 Mo10 O37 105.19(8) . .
O36 Mo10 O34 104.39(6) . .
O37 Mo10 O34 98.10(7) . .
O36 Mo10 O38 98.79(6) . .
O37 Mo10 O38 101.21(7) . .
O34 Mo10 O38 144.61(6) . .
O36 Mo10 O35 91.62(7) . .
O37 Mo10 O35 161.98(6) . .
O34 Mo10 O35 70.91(5) . .
O38 Mo10 O35 82.19(6) . .
O36 Mo10 O42 161.30(7) . .
O37 Mo10 O42 92.02(6) . .
O34 Mo10 O42 79.82(5) . .
O38 Mo10 O42 70.17(5) . .
O35 Mo10 O42 72.32(5) . .
O39 Mo11 O40 105.64(8) . .
O39 Mo11 O41 100.10(7) . .
O40 Mo11 O41 100.43(7) . .
O39 Mo11 O38 102.06(7) . .
O40 Mo11 O38 98.90(7) . .
O41 Mo11 O38 145.30(6) . .
O39 Mo11 O42 93.17(6) . .
O40 Mo11 O42 160.59(7) . .
O41 Mo11 O42 80.51(5) . .
O38 Mo11 O42 71.94(5) . .
O39 Mo11 O44 160.81(6) . .
O40 Mo11 O44 93.02(7) . .
O41 Mo11 O44 71.54(6) . .
O38 Mo11 O44 78.93(6) . .
O42 Mo11 O44 68.71(5) . .
O48 Mo12 O47 105.11(7) . .
O48 Mo12 O51 97.91(7) . .
O47 Mo12 O51 103.16(7) . .
O48 Mo12 O41 101.26(7) . .
O47 Mo12 O41 98.55(7) . .
O51 Mo12 O41 146.05(5) . .
O48 Mo12 O46 157.56(6) . .
O47 Mo12 O46 96.65(6) . .
O51 Mo12 O46 71.38(6) . .
O41 Mo12 O46 80.50(5) . .
O48 Mo12 O44 86.70(6) . .
O47 Mo12 O44 166.24(6) . .
O51 Mo12 O44 81.73(6) . .
O41 Mo12 O44 71.76(6) . .
O46 Mo12 O44 72.50(5) . .
O7 Mn1 O7 180.000(1) . 2_575
O7 Mn1 O5 87.63(5) . .
O7 Mn1 O5 92.37(5) 2_575 .
O7 Mn1 O5 92.37(5) . 2_575
O7 Mn1 O5 87.63(5) 2_575 2_575
O5 Mn1 O5 180.00(7) . 2_575
O7 Mn1 O3 87.65(6) . 2_575
O7 Mn1 O3 92.35(6) 2_575 2_575
O5 Mn1 O3 92.57(6) . 2_575
O5 Mn1 O3 87.43(6) 2_575 2_575
O7 Mn1 O3 92.35(6) . .
O7 Mn1 O3 87.65(6) 2_575 .
O5 Mn1 O3 87.43(6) . .
O5 Mn1 O3 92.57(6) 2_575 .
O3 Mn1 O3 180.00(5) 2_575 .
O18 Mn2 O18 180.00(10) . 2_665
O18 Mn2 O20 92.56(6) . 2_665
O18 Mn2 O20 87.44(6) 2_665 2_665
O18 Mn2 O20 87.44(6) . .
O18 Mn2 O20 92.56(6) 2_665 .
O20 Mn2 O20 180.00(12) 2_665 .
O18 Mn2 O22 92.49(6) . 2_665
O18 Mn2 O22 87.51(6) 2_665 2_665
O20 Mn2 O22 92.40(6) 2_665 2_665
O20 Mn2 O22 87.60(6) . 2_665
O18 Mn2 O22 87.51(6) . .
O18 Mn2 O22 92.49(6) 2_665 .
O20 Mn2 O22 87.60(6) 2_665 .
O20 Mn2 O22 92.40(6) . .
O22 Mn2 O22 180.00(8) 2_665 .
O44 Mn3 O43 179.50(8) . .
O44 Mn3 O42 87.69(6) . .
O43 Mn3 O42 92.72(6) . .
O44 Mn3 O45 92.21(6) . .
O43 Mn3 O45 87.39(6) . .
O42 Mn3 O45 179.88(7) . .
O44 Mn3 O46 88.04(6) . .
O43 Mn3 O46 92.23(6) . .
O42 Mn3 O46 92.60(6) . .
O45 Mn3 O46 87.45(6) . .
O44 Mn3 O35 91.78(6) . .
O43 Mn3 O35 87.95(5) . .
O42 Mn3 O35 87.34(6) . .
O45 Mn3 O35 92.61(6) . .
O46 Mn3 O35 179.81(7) . .
C1 O3 Mn1 115.89(12) . .
C1 O3 Mo1 121.39(11) . .
Mn1 O3 Mo1 100.83(6) . .
C1 O3 Mo3 121.89(11) . .
Mn1 O3 Mo3 100.58(6) . .
Mo1 O3 Mo3 91.40(5) . .
Mo1 O4 Mo2 122.23(8) . .
C3 O5 Mn1 116.84(11) . .
C3 O5 Mo2 121.64(11) . .
Mn1 O5 Mo2 100.58(6) . .
C3 O5 Mo1 122.23(12) . .
Mn1 O5 Mo1 100.17(6) . .
Mo2 O5 Mo1 89.97(5) . .
C2 O7 Mn1 117.24(11) . .
C2 O7 Mo2 120.70(12) . .
Mn1 O7 Mo2 101.83(6) . .
C2 O7 Mo3 121.02(13) . 2_575
Mn1 O7 Mo3 101.12(6) . 2_575
Mo2 O7 Mo3 89.89(5) . 2_575
Mo3 O8 Mo2 121.98(8) 2_575 .
Mo3 O9 Mo1 121.55(7) . .
Mo5 O16 Mo4 122.41(8) . .
C37 O18 Mn2 117.51(11) . .
C37 O18 Mo5 120.27(11) . .
Mn2 O18 Mo5 101.94(6) . .
C37 O18 Mo4 120.52(12) . .
Mn2 O18 Mo4 101.33(6) . .
Mo5 O18 Mo4 90.35(5) . .
C39 O20 Mn2 116.14(11) 2_665 .
C39 O20 Mo5 122.63(11) 2_665 .
Mn2 O20 Mo5 100.30(6) . .
C39 O20 Mo6 122.47(12) 2_665 2_665
Mn2 O20 Mo6 99.85(6) . 2_665
Mo5 O20 Mo6 90.00(5) . 2_665
Mo6 O21 Mo5 122.77(8) 2_665 .
C38 O22 Mn2 115.25(13) . .
C38 O22 Mo6 122.16(12) . .
Mn2 O22 Mo6 100.76(6) . .
C38 O22 Mo4 122.10(11) . .
Mn2 O22 Mo4 100.53(6) . .
Mo6 O22 Mo4 91.14(5) . .
Mo4 O25 Mo6 122.16(8) . .
Mo9 O31 Mo8 121.91(8) . .
Mo10 O34 Mo9 122.03(8) . .
C76 O35 Mn3 114.47(11) . .
C76 O35 Mo9 122.86(10) . .
Mn3 O35 Mo9 97.94(5) . .
C76 O35 Mo10 124.76(12) . .
Mn3 O35 Mo10 99.13(6) . .
Mo9 O35 Mo10 91.93(5) . .
Mo11 O38 Mo10 121.72(8) . .
Mo11 O41 Mo12 121.52(8) . .
C109 O42 Mn3 116.72(13) . .
C109 O42 Mo11 121.30(11) . .
Mn3 O42 Mo11 102.24(6) . .
C109 O42 Mo10 120.25(11) . .
Mn3 O42 Mo10 101.20(6) . .
Mo11 O42 Mo10 90.32(5) . .
C111 O43 Mn3 118.30(10) . .
C111 O43 Mo9 121.44(11) . .
Mn3 O43 Mo9 101.55(6) . .
C111 O43 Mo8 119.19(12) . .
Mn3 O43 Mo8 101.82(6) . .
Mo9 O43 Mo8 89.24(4) . .
C73 O44 Mn3 118.74(11) . .
C73 O44 Mo12 121.54(11) . .
Mn3 O44 Mo12 101.19(6) . .
C73 O44 Mo11 119.61(12) . .
Mn3 O44 Mo11 101.32(6) . .
Mo12 O44 Mo11 88.81(5) . .
C74 O45 Mn3 116.19(13) . .
C74 O45 Mo8 121.04(11) . .
Mn3 O45 Mo8 101.84(6) . .
C74 O45 Mo7 121.74(12) . .
Mn3 O45 Mo7 100.91(6) . .
Mo8 O45 Mo7 90.26(5) . .
C110 O46 Mn3 113.63(12) . .
C110 O46 Mo12 123.41(11) . .
Mn3 O46 Mo12 98.28(6) . .
C110 O46 Mo7 124.60(12) . .
Mn3 O46 Mo7 99.17(6) . .
Mo12 O46 Mo7 92.16(5) . .
Mo12 O51 Mo7 122.18(8) . .
Mo8 O52 Mo7 121.78(8) . .
C252 O70 C249 137.6(4) . .
C254 O71 C255 116.2(3) . .
C243 O72 C242 112.2(3) . .
C246 O73 C247 110.7(5) . .
C293 O74 C294 139.4(5) . .
C299 O75 C298 123.2(4) . .
C5 N1 C4 128.9(2) . .
C41 N2 C40 127.8(2) . .
C113 N3 C112 126.8(2) . .
C77 N4 C75 126.94(19) . .
C145 N5 C149 113.2(2) . .
C145 N5 C157 110.3(2) . .
C149 N5 C157 108.11(17) . .
C145 N5 C153 106.16(17) . .
C149 N5 C153 110.65(19) . .
C157 N5 C153 108.34(19) . .
C173 N6 C165 111.4(2) . .
C173 N6 C161 106.90(18) . .
C165 N6 C161 111.8(2) . .
C173 N6 C169 109.6(2) . .
C165 N6 C169 105.65(17) . .
C161 N6 C169 111.6(2) . .
C189 N7 C185 111.8(2) . .
C189 N7 C181 111.0(2) . .
C185 N7 C181 106.5(2) . .
C189 N7 C177 104.46(19) . .
C185 N7 C177 112.55(19) . .
C181 N7 C177 110.6(2) . .
C201 N8 C193 111.8(2) . .
C201 N8 C197 104.8(2) . .
C193 N8 C197 112.0(2) . .
C201 N8 C205 111.7(2) . .
C193 N8 C205 104.6(2) . .
C197 N8 C205 112.0(2) . .
C221 N9 C217 109.44(17) . .
C221 N9 C213 111.85(16) . .
C217 N9 C213 107.99(17) . .
C221 N9 C209 107.31(17) . .
C217 N9 C209 112.11(16) . .
C213 N9 C209 108.18(16) . .
C237 N10 C225 111.35(16) . .
C237 N10 C233 108.88(18) . .
C225 N10 C233 109.80(17) . .
C237 N10 C229 108.60(18) . .
C225 N10 C229 107.28(18) . .
C233 N10 C229 110.92(16) . .
C257 N11 C258 121.6(2) . .
C257 N11 C259 120.6(2) . .
C258 N11 C259 117.8(2) . .
C262 N12 C260 120.8(2) . .
C262 N12 C261 123.6(2) . .
C260 N12 C261 115.5(2) . .
C263 N13 C264 119.2(3) . .
C263 N13 C265 121.3(3) . .
C264 N13 C265 119.4(3) . .
C268 N14 C266 123.5(2) . .
C268 N14 C267 120.1(2) . .
C266 N14 C267 116.5(2) . .
C269 N15 C270 119.2(2) . .
C269 N15 C271 123.6(2) . .
C270 N15 C271 117.2(2) . .
C272 N16 C273 122.1(3) . .
C272 N16 C274 121.2(3) . .
C273 N16 C274 116.5(3) . .
C278 N18 C279 105.0(5) . .
C278 N18 C280 125.6(4) . .
C279 N18 C280 126.5(6) . .
O3 C1 C4 113.09(18) . .
O7 C2 C4 113.23(15) . .
O5 C3 C4 112.75(17) . 2_575
N1 C4 C2 108.31(15) . .
N1 C4 C1 102.19(18) . .
C2 C4 C1 112.11(18) . .
N1 C4 C3 107.96(17) . 2_575
C2 C4 C3 111.6(2) . 2_575
C1 C4 C3 114.03(15) . 2_575
O13 C5 N1 126.5(2) . .
O13 C5 C6 119.1(2) . .
N1 C5 C6 114.3(2) . .
C11 C6 C7 120.2(2) . .
C11 C6 C5 119.8(2) . .
C7 C6 C5 120.0(2) . .
C6 C7 C8 119.5(2) . .
C6 C7 C13 119.9(2) . .
C8 C7 C13 120.6(2) . .
C9 C8 C7 118.6(2) . .
C9 C8 C19 119.9(2) . .
C7 C8 C19 121.6(2) . .
C8 C9 C10 122.3(2) . .
C8 C9 C25 119.3(2) . .
C10 C9 C25 118.44(19) . .
C11 C10 C9 118.0(2) . .
C11 C10 C36 120.6(2) . .
C9 C10 C36 121.4(2) . .
C10 C11 C6 121.5(2) . .
C10 C11 C12 119.8(2) . .
C6 C11 C12 118.7(2) . .
O15 C12 O14 126.2(2) . .
O15 C12 C11 122.77(18) . .
O14 C12 C11 111.0(2) . .
C14 C13 C18 118.2(2) . .
C14 C13 C7 119.5(2) . .
C18 C13 C7 122.3(2) . .
C15 C14 C13 122.4(3) . .
C16 C15 C14 120.0(3) . .
C15 C16 C17 119.4(3) . .
C16 C17 C18 122.6(3) . .
C13 C18 C17 117.3(3) . .
C24 C19 C20 119.1(2) . .
C24 C19 C8 120.99(19) . .
C20 C19 C8 119.9(2) . .
C19 C20 C21 117.0(2) . .
C22 C21 C20 121.4(2) . .
C23 C22 C21 117.6(3) . .
C22 C23 C24 124.2(3) . .
C23 C24 C19 120.6(2) . .
C30 C25 C26 116.6(2) . .
C30 C25 C9 120.5(2) . .
C26 C25 C9 122.86(19) . .
C27 C26 C25 121.4(2) . .
C28 C27 C26 120.6(2) . .
C29 C28 C27 118.3(3) . .
C28 C29 C30 121.7(2) . .
C25 C30 C29 121.1(2) . .
C36 C31 C32 114.8(2) . .
C33 C32 C31 122.6(2) . .
C34 C33 C32 121.0(3) . .
C33 C34 C35 118.4(3) . .
C34 C35 C36 123.4(2) . .
C31 C36 C35 119.6(2) . .
C31 C36 C10 121.5(2) . .
C35 C36 C10 118.77(19) . .
O18 C37 C40 112.39(15) . .
O22 C38 C40 114.34(19) . 2_665
O20 C39 C40 113.16(17) 2_665 .
N2 C40 C37 109.22(16) . .
N2 C40 C39 107.29(17) . .
C37 C40 C39 113.72(19) . .
N2 C40 C38 101.64(18) . 2_665
C37 C40 C38 112.59(17) . 2_665
C39 C40 C38 111.52(16) . 2_665
O28 C41 N2 124.3(2) . .
O28 C41 C42 122.5(2) . .
N2 C41 C42 113.1(2) . .
C43 C42 C47 121.0(2) . .
C43 C42 C41 121.8(2) . .
C47 C42 C41 117.1(2) . .
C42 C43 C44 118.7(2) . .
C42 C43 C49 118.7(2) . .
C44 C43 C49 122.6(2) . .
C43 C44 C45 121.8(2) . .
C43 C44 C60 119.2(2) . .
C45 C44 C60 119.0(2) . .
C44 C45 C46 118.3(2) . .
C44 C45 C61 120.1(2) . .
C46 C45 C61 121.6(2) . .
C47 C46 C45 120.7(2) . .
C47 C46 C67 120.9(2) . .
C45 C46 C67 118.4(2) . .
C46 C47 C42 119.3(2) . .
C46 C47 C48 120.8(2) . .
C42 C47 C48 119.9(2) . .
O30 C48 O29 124.2(2) . .
O30 C48 C47 123.1(2) . .
O29 C48 C47 112.6(2) . .
C50 C49 C54 119.1(2) . .
C50 C49 C43 121.4(2) . .
C54 C49 C43 119.4(2) . .
C51 C50 C49 124.6(3) . .
C52 C51 C50 116.1(3) . .
C51 C52 C53 124.9(3) . .
C52 C53 C54 117.7(3) . .
C49 C54 C53 117.6(3) . .
C60 C55 C56 121.1(2) . .
C57 C56 C55 118.0(3) . .
C58 C57 C56 121.0(3) . .
C59 C58 C57 119.1(2) . .
C58 C59 C60 123.1(3) . .
C55 C60 C59 117.6(2) . .
C55 C60 C44 122.31(19) . .
C59 C60 C44 120.0(2) . .
C62 C61 C66 119.2(2) . .
C62 C61 C45 118.31(19) . .
C66 C61 C45 122.4(2) . .
C63 C62 C61 121.1(2) . .
C62 C63 C64 118.8(3) . .
C63 C64 C65 121.6(3) . .
C66 C65 C64 119.2(2) . .
C65 C66 C61 119.9(3) . .
C72 C67 C68 117.8(2) . .
C72 C67 C46 118.6(2) . .
C68 C67 C46 123.39(19) . .
C67 C68 C69 118.2(2) . .
C70 C69 C68 120.0(3) . .
C71 C70 C69 122.0(3) . .
C72 C71 C70 115.5(2) . .
C71 C72 C67 126.5(3) . .
O44 C73 C75 112.49(15) . .
O45 C74 C75 114.43(18) . .
N4 C75 C73 109.15(15) . .
N4 C75 C74 102.61(18) . .
C73 C75 C74 111.19(17) . .
N4 C75 C76 106.69(16) . .
C73 C75 C76 113.03(18) . .
C74 C75 C76 113.46(15) . .
O35 C76 C75 113.09(16) . .
O58 C77 N4 126.3(2) . .
O58 C77 C83 119.41(19) . .
N4 C77 C83 114.32(19) . .
C79 C78 C83 120.2(2) . .
C79 C78 C85 120.7(2) . .
C83 C78 C85 119.1(2) . .
C78 C79 C80 119.7(2) . .
C78 C79 C91 120.0(2) . .
C80 C79 C91 120.3(2) . .
C81 C80 C79 120.0(2) . .
C81 C80 C97 119.86(19) . .
C79 C80 C97 120.11(19) . .
C82 C81 C80 119.7(2) . .
C82 C81 C103 121.4(2) . .
C80 C81 C103 118.9(2) . .
C83 C82 C81 121.0(2) . .
C83 C82 C84 119.9(2) . .
C81 C82 C84 119.1(2) . .
C82 C83 C78 119.5(2) . .
C82 C83 C77 120.41(19) . .
C78 C83 C77 119.93(19) . .
O60 C84 O59 125.0(2) . .
O60 C84 C82 125.59(19) . .
O59 C84 C82 109.38(19) . .
C86 C85 C90 117.4(2) . .
C86 C85 C78 120.0(2) . .
C90 C85 C78 122.6(2) . .
C85 C86 C87 124.0(3) . .
C88 C87 C86 117.4(3) . .
C89 C88 C87 120.7(3) . .
C88 C89 C90 121.7(3) . .
C85 C90 C89 118.7(2) . .
C92 C91 C96 118.1(2) . .
C92 C91 C79 121.49(18) . .
C96 C91 C79 120.4(2) . .
C91 C92 C93 120.4(2) . .
C94 C93 C92 120.8(3) . .
C93 C94 C95 118.9(2) . .
C96 C95 C94 120.9(2) . .
C95 C96 C91 121.0(2) . .
C98 C97 C102 118.9(2) . .
C98 C97 C80 124.02(18) . .
C102 C97 C80 117.1(2) . .
C97 C98 C99 120.9(2) . .
C98 C99 C100 120.3(2) . .
C101 C100 C99 118.6(2) . .
C100 C101 C102 122.3(2) . .
C101 C102 C97 119.1(2) . .
C104 C103 C108 120.5(2) . .
C104 C103 C81 119.5(2) . .
C108 C103 C81 119.95(18) . .
C103 C104 C105 118.6(2) . .
C106 C105 C104 122.9(2) . .
C107 C106 C105 117.3(3) . .
C106 C107 C108 124.8(3) . .
C103 C108 C107 115.7(2) . .
O42 C109 C112 113.49(19) . .
O46 C110 C112 114.58(18) . .
O43 C111 C112 112.33(15) . .
N3 C112 C110 108.31(17) . .
N3 C112 C111 108.85(15) . .
C110 C112 C111 112.84(19) . .
N3 C112 C109 101.66(18) . .
C110 C112 C109 113.93(16) . .
C111 C112 C109 110.54(18) . .
O55 C113 N3 126.0(2) . .
O55 C113 C114 119.4(2) . .
N3 C113 C114 114.6(2) . .
C119 C114 C115 121.0(2) . .
C119 C114 C113 120.0(2) . .
C115 C114 C113 118.8(2) . .
C116 C115 C114 119.5(2) . .
C116 C115 C144 121.7(2) . .
C114 C115 C144 118.8(2) . .
C115 C116 C117 120.2(2) . .
C115 C116 C143 119.7(2) . .
C117 C116 C143 120.1(2) . .
C118 C117 C116 120.1(2) . .
C118 C117 C132 120.4(2) . .
C116 C117 C132 119.4(2) . .
C117 C118 C119 120.86(19) . .
C117 C118 C126 120.5(2) . .
C119 C118 C126 118.67(19) . .
C114 C119 C118 118.3(2) . .
C114 C119 C120 120.3(2) . .
C118 C119 C120 121.35(19) . .
C125 C120 C121 120.9(2) . .
C125 C120 C119 122.1(2) . .
C121 C120 C119 117.0(2) . .
C122 C121 C120 120.7(3) . .
C123 C122 C121 119.8(3) . .
C122 C123 C124 121.3(3) . .
C123 C124 C125 120.6(3) . .
C120 C125 C124 116.7(3) . .
C131 C126 C127 118.3(2) . .
C131 C126 C118 121.8(2) . .
C127 C126 C118 119.83(19) . .
C128 C127 C126 119.7(2) . .
C129 C128 C127 121.6(3) . .
C128 C129 C130 120.1(3) . .
C129 C130 C131 119.4(2) . .
C126 C131 C130 120.9(3) . .
C137 C132 C133 117.9(2) . .
C137 C132 C117 121.9(2) . .
C133 C132 C117 120.28(18) . .
C134 C133 C132 120.5(2) . .
C133 C134 C135 120.2(3) . .
C134 C135 C136 120.2(3) . .
C137 C136 C135 119.4(2) . .
C136 C137 C132 121.9(2) . .
C143 C138 C139 119.0(2) . .
C140 C139 C138 119.8(2) . .
C139 C140 C141 123.0(3) . .
C140 C141 C142 116.5(3) . .
C143 C142 C141 123.4(2) . .
C138 C143 C142 118.2(2) . .
C138 C143 C116 123.2(2) . .
C142 C143 C116 118.5(2) . .
O57 C144 O56 123.8(2) . .
O57 C144 C115 123.0(2) . .
O56 C144 C115 113.19(19) . .
C146 C145 N5 115.84(18) . .
C145 C146 C147 108.52(19) . .
C148 C147 C146 110.3(2) . .
C150 C149 N5 114.6(2) . .
C149 C150 C151 112.2(2) . .
C152 C151 C150 112.0(3) . .
C154 C153 N5 115.51(19) . .
C153 C154 C155 109.4(2) . .
C156 C155 C154 112.9(3) . .
N5 C157 C158 116.68(19) . .
C159 C158 C157 114.4(2) . .
C160 C159 C158 117.8(4) . .
C162 C161 N6 114.7(2) . .
C161 C162 C163 112.6(2) . .
C164 C163 C162 117.0(4) . .
N6 C165 C166 115.68(19) . .
C167 C166 C165 108.8(2) . .
C166 C167 C168 111.4(2) . .
C170 C169 N6 115.1(2) . .
C169 C170 C171 109.6(2) . .
C172 C171 C170 110.9(3) . .
N6 C173 C174 115.3(2) . .
C175 C174 C173 112.3(2) . .
C174 C175 C176 112.5(3) . .
C178 C177 N7 114.3(2) . .
C179 C178 C177 109.2(2) . .
C178 C179 C180 111.0(3) . .
C182 C181 N7 117.3(3) . .
C181 C182 C183 111.9(3) . .
C184 C183 C182 102.3(5) . .
N7 C185 C186 115.2(2) . .
C185 C186 C187 117.4(3) . .
C188 C187 C186 104.4(3) . .
N7 C189 C190 117.2(2) . .
C189 C190 C191 110.0(3) . .
C190 C191 C192 112.9(3) . .
N8 C193 C194 114.5(2) . .
C193 C194 C195 110.2(2) . .
C196 C195 C194 113.3(2) . .
C198 C197 N8 116.6(2) . .
C197 C198 C199 110.3(2) . .
C200 C199 C198 112.7(3) . .
N8 C201 C202 117.1(2) . .
C201 C202 C203 110.7(2) . .
C204 C203 C202 112.8(3) . .
N8 C205 C206 116.9(3) . .
C207 C206 C205 108.3(3) . .
C208 C207 C206 128.2(4) . .
C210 C209 N9 115.30(18) . .
C209 C210 C211 110.8(2) . .
C212 C211 C210 113.1(2) . .
N9 C213 C214 114.13(18) . .
C215 C214 C213 109.9(2) . .
C216 C215 C214 115.6(2) . .
C218 C217 N9 115.5(2) . .
C217 C218 C219 110.9(2) . .
C218 C219 C220 111.8(2) . .
N9 C221 C222 115.17(19) . .
C223 C222 C221 110.4(2) . .
C222 C223 C224 110.5(2) . .
N10 C225 C226 114.56(19) . .
C227 C226 C225 110.5(2) . .
C226 C227 C228 113.6(2) . .
C230 C229 N10 116.5(2) . .
C229 C230 C231 111.0(2) . .
C232 C231 C230 116.5(2) . .
C234 C233 N10 114.32(19) . .
C233 C234 C235 111.7(2) . .
C234 C235 C236 111.6(2) . .
N10 C237 C238 116.8(2) . .
C237 C238 C239 109.8(2) . .
C240 C239 C238 112.7(2) . .
O72 C242 C241 105.5(4) . .
O72 C243 C244 110.0(3) . .
O73 C246 C245 113.0(6) . .
O73 C247 C248 100.8(6) . .
C250 C249 O70 119.6(4) . .
O70 C252 C251 132.0(5) . .
O71 C254 C253 110.2(3) . .
O71 C255 C256 113.7(3) . .
O61 C257 N11 123.9(3) . .
O62 C262 N12 124.8(2) . .
O63 C263 N13 126.9(3) . .
O64 C268 N14 125.5(3) . .
O65 C269 N15 127.2(3) . .
O66 C272 N16 125.6(3) . .
O67 C275 C276 161.9(5) . .
O68 C278 N18 130.0(4) . .
C295 C294 O74 107.4(6) . .
O75 C298 C297 124.2(5) . .
O75 C299 C300 118.9(4) . .
O76 C301 C302 118.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 1.7176(17) .
Mo1 O2 1.7188(16) .
Mo1 O4 1.9120(14) .
Mo1 O9 1.9241(12) .
Mo1 O3 2.3412(14) .
Mo1 O5 2.3875(15) .
Mo2 O6 1.6997(15) .
Mo2 O12 1.7135(17) .
Mo2 O4 1.9307(16) .
Mo2 O8 1.9313(15) .
Mo2 O5 2.3723(12) .
Mo2 O7 2.3728(13) .
Mo3 O11 1.6938(17) .
Mo3 O10 1.7119(15) .
Mo3 O8 1.9200(15) 2_575
Mo3 O9 1.9207(13) .
Mo3 O3 2.3471(12) .
Mo3 O7 2.3948(15) 2_575
Mo4 O26 1.6954(16) .
Mo4 O27 1.7121(17) .
Mo4 O25 1.9163(14) .
Mo4 O16 1.9319(15) .
Mo4 O22 2.3532(13) .
Mo4 O18 2.3854(16) .
Mo5 O17 1.6998(15) .
Mo5 O19 1.7112(17) .
Mo5 O16 1.9147(16) .
Mo5 O21 1.9181(16) .
Mo5 O18 2.3673(14) .
Mo5 O20 2.3707(13) .
Mo6 O24 1.7061(17) .
Mo6 O23 1.7102(16) .
Mo6 O21 1.9139(14) 2_665
Mo6 O25 1.9193(13) .
Mo6 O22 2.3481(14) .
Mo6 O20 2.3866(16) 2_665
Mo7 O49 1.7057(16) .
Mo7 O50 1.7127(17) .
Mo7 O51 1.9214(14) .
Mo7 O52 1.9251(13) .
Mo7 O46 2.3442(15) .
Mo7 O45 2.4044(14) .
Mo8 O54 1.7008(17) .
Mo8 O53 1.7165(15) .
Mo8 O31 1.9200(15) .
Mo8 O52 1.9233(14) .
Mo8 O45 2.3393(12) .
Mo8 O43 2.3903(14) .
Mo9 O33 1.7048(16) .
Mo9 O32 1.7100(14) .
Mo9 O31 1.9167(16) .
Mo9 O34 1.9168(15) .
Mo9 O35 2.3230(12) .
Mo9 O43 2.3852(13) .
Mo10 O36 1.7037(15) .
Mo10 O37 1.7082(17) .
Mo10 O34 1.9155(13) .
Mo10 O38 1.9265(13) .
Mo10 O35 2.3401(15) .
Mo10 O42 2.4072(14) .
Mo11 O39 1.7005(17) .
Mo11 O40 1.7026(14) .
Mo11 O41 1.9194(15) .
Mo11 O38 1.9225(14) .
Mo11 O42 2.3333(12) .
Mo11 O44 2.4033(15) .
Mo12 O48 1.7019(14) .
Mo12 O47 1.7134(16) .
Mo12 O51 1.9088(16) .
Mo12 O41 1.9247(16) .
Mo12 O46 2.3108(12) .
Mo12 O44 2.3906(14) .
Mn1 O7 1.9438(12) .
Mn1 O7 1.9438(12) 2_575
Mn1 O5 1.9855(14) .
Mn1 O5 1.9855(14) 2_575
Mn1 O3 2.0155(15) 2_575
Mn1 O3 2.0155(15) .
Mn2 O18 1.9489(13) .
Mn2 O18 1.9489(12) 2_665
Mn2 O20 1.9990(14) 2_665
Mn2 O20 1.9990(14) .
Mn2 O22 2.0116(16) 2_665
Mn2 O22 2.0116(16) .
Mn3 O44 1.9044(13) .
Mn3 O43 1.9085(12) .
Mn3 O42 1.9550(16) .
Mn3 O45 1.9660(16) .
Mn3 O46 2.0921(15) .
Mn3 O35 2.0999(14) .
O3 C1 1.443(3) .
O5 C3 1.440(3) .
O7 C2 1.440(3) .
O7 Mo3 2.3948(15) 2_575
O8 Mo3 1.9200(15) 2_575
O13 C5 1.232(3) .
O14 C12 1.331(2) .
O15 C12 1.180(3) .
O18 C37 1.455(3) .
O20 C39 1.442(3) 2_665
O20 Mo6 2.3866(16) 2_665
O21 Mo6 1.9139(14) 2_665
O22 C38 1.423(3) .
O28 C41 1.223(3) .
O29 C48 1.322(3) .
O30 C48 1.206(3) .
O35 C76 1.438(2) .
O42 C109 1.435(3) .
O43 C111 1.451(3) .
O44 C73 1.444(3) .
O45 C74 1.430(3) .
O46 C110 1.433(3) .
O55 C113 1.239(3) .
O56 C144 1.323(3) .
O57 C144 1.197(3) .
O58 C77 1.220(3) .
O59 C84 1.370(2) .
O60 C84 1.184(3) .
O61 C257 1.250(3) .
O62 C262 1.222(3) .
O63 C263 1.233(4) .
O64 C268 1.219(3) .
O65 C269 1.225(4) .
O66 C272 1.228(4) .
O67 C275 1.234(7) .
O68 C278 1.174(5) .
O69 C281 1.309(7) .
O70 C252 1.279(6) .
O70 C249 1.411(5) .
O71 C254 1.403(5) .
O71 C255 1.418(4) .
O72 C243 1.390(4) .
O72 C242 1.470(5) .
O73 C246 1.321(8) .
O73 C247 1.438(9) .
O74 C293 1.538(8) .
O74 C294 1.558(9) .
O75 C299 1.245(5) .
O75 C298 1.249(6) .
O76 C301 1.267(5) .
N1 C5 1.340(3) .
N1 C4 1.475(3) .
N2 C41 1.348(3) .
N2 C40 1.481(3) .
N3 C113 1.345(3) .
N3 C112 1.469(3) .
N4 C77 1.347(3) .
N4 C75 1.472(3) .
N5 C145 1.516(3) .
N5 C149 1.517(3) .
N5 C157 1.520(3) .
N5 C153 1.534(3) .
N6 C173 1.478(3) .
N6 C165 1.520(3) .
N6 C161 1.522(3) .
N6 C169 1.541(3) .
N7 C189 1.499(3) .
N7 C185 1.512(4) .
N7 C181 1.528(4) .
N7 C177 1.532(3) .
N8 C201 1.492(3) .
N8 C193 1.520(4) .
N8 C197 1.537(3) .
N8 C205 1.538(4) .
N9 C221 1.517(3) .
N9 C217 1.524(3) .
N9 C213 1.527(3) .
N9 C209 1.534(3) .
N10 C237 1.502(3) .
N10 C225 1.516(3) .
N10 C233 1.526(3) .
N10 C229 1.530(3) .
N11 C257 1.300(3) .
N11 C258 1.433(4) .
N11 C259 1.464(3) .
N12 C262 1.297(3) .
N12 C260 1.433(4) .
N12 C261 1.449(3) .
N13 C263 1.305(4) .
N13 C264 1.441(4) .
N13 C265 1.454(4) .
N14 C268 1.311(3) .
N14 C266 1.455(3) .
N14 C267 1.474(4) .
N15 C269 1.291(4) .
N15 C270 1.438(4) .
N15 C271 1.451(3) .
N16 C272 1.298(4) .
N16 C273 1.428(4) .
N16 C274 1.443(4) .
N18 C278 1.275(6) .
N18 C279 1.408(8) .
N18 C280 1.417(9) .
C1 C4 1.540(3) .
C2 C4 1.540(3) .
C3 C4 1.542(3) 2_575
C4 C3 1.542(3) 2_575
C5 C6 1.506(3) .
C6 C11 1.402(3) .
C6 C7 1.410(3) .
C7 C8 1.421(3) .
C7 C13 1.488(3) .
C8 C9 1.407(3) .
C8 C19 1.491(3) .
C9 C10 1.410(3) .
C9 C25 1.485(3) .
C10 C11 1.394(3) .
C10 C36 1.485(3) .
C11 C12 1.532(3) .
C13 C14 1.391(4) .
C13 C18 1.393(4) .
C14 C15 1.386(4) .
C15 C16 1.330(4) .
C16 C17 1.377(4) .
C17 C18 1.412(4) .
C19 C24 1.374(4) .
C19 C20 1.396(3) .
C20 C21 1.444(4) .
C21 C22 1.379(4) .
C22 C23 1.317(3) .
C23 C24 1.355(4) .
C25 C30 1.369(3) .
C25 C26 1.415(3) .
C26 C27 1.376(4) .
C27 C28 1.372(3) .
C28 C29 1.366(4) .
C29 C30 1.388(4) .
C31 C36 1.381(3) .
C31 C32 1.451(4) .
C32 C33 1.356(4) .
C33 C34 1.323(4) .
C34 C35 1.370(4) .
C35 C36 1.384(3) .
C37 C40 1.518(3) .
C38 C40 1.560(3) 2_665
C39 O20 1.442(3) 2_665
C39 C40 1.534(3) .
C40 C38 1.560(3) 2_665
C41 C42 1.511(3) .
C42 C43 1.402(3) .
C42 C47 1.413(3) .
C43 C44 1.402(3) .
C43 C49 1.495(3) .
C44 C45 1.407(3) .
C44 C60 1.504(3) .
C45 C46 1.423(3) .
C45 C61 1.484(4) .
C46 C47 1.399(3) .
C46 C67 1.497(3) .
C47 C48 1.482(3) .
C49 C50 1.374(4) .
C49 C54 1.394(4) .
C50 C51 1.371(4) .
C51 C52 1.352(5) .
C52 C53 1.372(5) .
C53 C54 1.463(4) .
C55 C60 1.372(4) .
C55 C56 1.424(4) .
C56 C57 1.405(3) .
C57 C58 1.371(4) .
C58 C59 1.362(4) .
C59 C60 1.401(3) .
C61 C62 1.394(3) .
C61 C66 1.395(3) .
C62 C63 1.375(4) .
C63 C64 1.377(4) .
C64 C65 1.388(4) .
C65 C66 1.386(4) .
C67 C72 1.372(3) .
C67 C68 1.384(3) .
C68 C69 1.424(4) .
C69 C70 1.393(3) .
C70 C71 1.368(4) .
C71 C72 1.364(4) .
C73 C75 1.529(3) .
C74 C75 1.536(3) .
C75 C76 1.548(3) .
C77 C83 1.504(3) .
C78 C79 1.400(3) .
C78 C83 1.416(3) .
C78 C85 1.485(3) .
C79 C80 1.419(3) .
C79 C91 1.497(3) .
C80 C81 1.405(3) .
C80 C97 1.510(3) .
C81 C82 1.399(3) .
C81 C103 1.505(3) .
C82 C83 1.398(3) .
C82 C84 1.504(3) .
C85 C86 1.361(4) .
C85 C90 1.369(4) .
C86 C87 1.401(4) .
C87 C88 1.367(4) .
C88 C89 1.322(4) .
C89 C90 1.437(4) .
C91 C92 1.379(4) .
C91 C96 1.394(3) .
C92 C93 1.404(3) .
C93 C94 1.365(3) .
C94 C95 1.381(4) .
C95 C96 1.375(3) .
C97 C98 1.360(3) .
C97 C102 1.409(3) .
C98 C99 1.367(4) .
C99 C100 1.414(3) .
C100 C101 1.327(4) .
C101 C102 1.382(4) .
C103 C104 1.365(3) .
C103 C108 1.391(3) .
C104 C105 1.392(4) .
C105 C106 1.332(4) .
C106 C107 1.321(4) .
C107 C108 1.411(4) .
C109 C112 1.553(3) .
C110 C112 1.522(3) .
C111 C112 1.541(3) .
C113 C114 1.524(3) .
C114 C119 1.405(3) .
C114 C115 1.422(3) .
C115 C116 1.396(3) .
C115 C144 1.510(3) .
C116 C117 1.409(3) .
C116 C143 1.501(3) .
C117 C118 1.399(3) .
C117 C132 1.474(3) .
C118 C119 1.419(3) .
C118 C126 1.493(3) .
C119 C120 1.501(3) .
C120 C125 1.366(3) .
C120 C121 1.398(3) .
C121 C122 1.368(4) .
C122 C123 1.325(4) .
C123 C124 1.384(4) .
C124 C125 1.421(4) .
C126 C131 1.374(3) .
C126 C127 1.390(4) .
C127 C128 1.373(3) .
C128 C129 1.338(3) .
C129 C130 1.371(4) .
C130 C131 1.386(3) .
C132 C137 1.395(3) .
C132 C133 1.408(3) .
C133 C134 1.377(4) .
C134 C135 1.384(3) .
C135 C136 1.392(4) .
C136 C137 1.366(4) .
C138 C143 1.369(3) .
C138 C139 1.422(4) .
C139 C140 1.340(4) .
C140 C141 1.361(4) .
C141 C142 1.385(4) .
C142 C143 1.379(4) .
C145 C146 1.503(3) .
C146 C147 1.545(4) .
C147 C148 1.523(4) .
C149 C150 1.498(4) .
C150 C151 1.534(4) .
C151 C152 1.459(6) .
C153 C154 1.503(4) .
C154 C155 1.529(4) .
C155 C156 1.385(8) .
C157 C158 1.534(4) .
C158 C159 1.513(4) .
C159 C160 1.352(6) .
C161 C162 1.492(4) .
C162 C163 1.493(4) .
C163 C164 1.378(7) .
C165 C166 1.529(4) .
C166 C167 1.510(4) .
C167 C168 1.537(4) .
C169 C170 1.523(4) .
C170 C171 1.589(4) .
C171 C172 1.447(7) .
C173 C174 1.518(4) .
C174 C175 1.491(4) .
C175 C176 1.555(5) .
C177 C178 1.528(4) .
C178 C179 1.516(4) .
C179 C180 1.526(6) .
C181 C182 1.519(5) .
C182 C183 1.538(6) .
C183 C184 1.241(7) .
C185 C186 1.516(5) .
C186 C187 1.614(5) .
C187 C188 1.436(6) .
C189 C190 1.503(4) .
C190 C191 1.516(4) .
C191 C192 1.519(4) .
C193 C194 1.522(4) .
C194 C195 1.549(4) .
C195 C196 1.493(4) .
C197 C198 1.506(3) .
C198 C199 1.520(4) .
C199 C200 1.511(4) .
C201 C202 1.523(4) .
C202 C203 1.547(4) .
C203 C204 1.484(5) .
C205 C206 1.564(5) .
C206 C207 1.516(6) .
C207 C208 1.367(6) .
C209 C210 1.508(3) .
C210 C211 1.525(4) .
C211 C212 1.490(3) .
C213 C214 1.544(3) .
C214 C215 1.526(4) .
C215 C216 1.481(4) .
C217 C218 1.514(4) .
C218 C219 1.521(3) .
C219 C220 1.529(4) .
C221 C222 1.535(3) .
C222 C223 1.508(3) .
C223 C224 1.517(4) .
C225 C226 1.527(3) .
C226 C227 1.490(3) .
C227 C228 1.546(4) .
C229 C230 1.504(4) .
C230 C231 1.536(4) .
C231 C232 1.495(4) .
C233 C234 1.512(3) .
C234 C235 1.524(3) .
C235 C236 1.548(4) .
C237 C238 1.518(3) .
C238 C239 1.528(4) .
C239 C240 1.505(4) .
C241 C242 1.508(7) .
C243 C244 1.537(6) .
C245 C246 1.431(8) .
C247 C248 1.674(11) .
C249 C250 1.383(6) .
C251 C252 1.371(7) .
C253 C254 1.543(6) .
C255 C256 1.508(5) .
C275 C276 1.409(9) .
C294 C295 1.380(10) .
C297 C298 1.387(7) .
C299 C300 1.424(6) .
C301 C302 1.489(7) .
