# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tx64
_database_code_depnum_ccdc_archive 'CCDC 2036099'
loop_
_audit_author_name
_audit_author_address
'Hui Liu'
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_audit_creation_date             2018-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
4,4?,4??-Tris[(E)-2-(pyridin-4-yl)vinyl]triphenylamine-Cucurbit(8)uril
_chemical_formula_moiety         
'12(I), 13(O), 33(H2 O), C46 H43 N32 O16, C48 H45 N32 O16, C47 H45 N32 O16, C48 H48 N32 O16, C46 H46 N32 O16, C2 H5 O2, C44 H41 N32 O14, C33 H26 N2, C33 H26 N3, C, C H6 N, C36 H25 N3, C37 H30 N, C5 H7, C5 H9, H, C2 H6'
_chemical_formula_sum            'C434 H476 I12 N202 O142'
_chemical_formula_weight         12316.94
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C45H68N4O10I3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   33.5039(3)
_cell_length_b                   46.8236(4)
_cell_length_c                   85.2422(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     133726(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    58950
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      75.0000
_cell_measurement_theta_min      2.8460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             50128
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.112
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       86
_diffrn_reflns_limit_l_min       -105
_diffrn_reflns_number            247869
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.432
_diffrn_reflns_theta_min         2.246
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  90.08   0.38    2.00    --   47.32-125.00 120.00  166
  2  ω     40.00  96.24   0.38    5.00    --  103.25 -45.00  30.00  148
  3  ω     84.00 114.78   0.38    5.00    --  103.25 -30.00  30.00   81
  4  ω     41.00  66.08   0.38    5.00    --  103.25 -30.00  30.00   66
  5  ω     31.00  81.16   0.38    5.00    --  103.25-113.00  15.00  132
  6  ω   -104.00 -74.36   0.38    2.00    --  -47.32-125.00-120.00   78
  7  ω   -122.00 -79.06   0.38    5.00    --  -99.00 -77.00 -97.00  113
  8  ω   -124.00 -98.92   0.38    5.00    --  -99.00-113.00  15.00   66
  9  ω   -119.00 -39.96   0.38    2.00    --  -47.32 -46.00  92.00  208
 10  ω   -104.00 -73.22   0.38    5.00    --  -99.00  61.00   0.00   81
 11  ω   -164.00 -98.64   0.38    5.00    --  -99.00 -45.00   0.00  172
 12  ω   -165.00-138.78   0.38    5.00    --  -99.00 -77.00 -97.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0256560000
_diffrn_orient_matrix_UB_12      0.0226161000
_diffrn_orient_matrix_UB_13      -0.0084243000
_diffrn_orient_matrix_UB_21      0.0059136000
_diffrn_orient_matrix_UB_22      -0.0159208000
_diffrn_orient_matrix_UB_23      -0.0156430000
_diffrn_orient_matrix_UB_31      -0.0377021000
_diffrn_orient_matrix_UB_32      -0.0178359000
_diffrn_orient_matrix_UB_33      0.0032865000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.729
_reflns_Friedel_fraction_full    0.829
_reflns_Friedel_fraction_max     0.750
_reflns_number_gt                70102
_reflns_number_total             118717
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         9.462
_refine_diff_density_min         -3.902
_refine_diff_density_rms         0.335
_refine_ls_abs_structure_details 
;
 Flack x determined using 19146 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.503(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.870
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7186
_refine_ls_number_reflns         118717
_refine_ls_number_restraints     4675
_refine_ls_R_factor_all          0.2470
_refine_ls_R_factor_gt           0.2014
_refine_ls_restrained_S_all      2.879
_refine_ls_shift/su_max          14.019
_refine_ls_shift/su_mean         0.110
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4591
_refine_ls_wR_factor_ref         0.4993
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H66A,H66B} of C66, {H0BH,H0BJ} of C0BA, {H1BA,H1BB} of
  C1BA, {H91A,H91B} of C91, {H8AA,H8AB} of C8AA, {H9AA,H9AB} of C9AA, {H15A,
  H15B} of C15, {H1AA,HB} of C0JB, {H65A,H65B} of C65, {H07E,H07F} of C07C,
  {H04A,H04B} of C04G, {H27A,H27B} of C27, {H0MC,H0MD} of C0MT, {H0MA,H0MB} of
  C0MJ, {H0CC,H0CD} of C0CR, {H0DH,H0DI} of C0DA, {H0JG,H0JH} of C0J0, {H0JI,
  H0JJ} of C0JX, {H0HM,H0HN} of C0HY, {H0FF,H0FH} of C0FV, {H0IG,H0IH} of C0IP,
  {H0LE,H0LF} of C0LM, {H0IE,H0IF} of C0IM, {H06J,H06K} of C06C, {H0AC,H0AD} of
  C0AL, {H0AE,H0AF} of C0AZ, {H08J,H08K} of C081, {H71A,H71B} of C71, {H0FA,
  H0FB} of C0F0, {H0GC,H0GD} of C0G0, {H0BC,H0BD} of C0BY, {H0JE,H0JF} of C0JK,
  {H0KC,H0KD} of C0KM, {H0KF,H0KG} of C0KQ, {H0HD,H0HE} of C0HQ, {H0FD,H0FE} of
  C0FI, {H0IA,H0IB} of C0IR, {H0DA,H0DB} of C0DU, {H0AA,H0AB} of C0AQ, {H0GA,
  H0GB} of C0GA, {H0HA,H0HB} of C0HU, {H0BA,H0BB} of C0BQ, {H0JA,H0JB} of C0J6,
  {H0JC,H0JD} of C0JQ, {H0EA,H0EB} of C0EM, {H02C,H02D} of C02J, {H55A,H55B} of
  C55, {H07A,H07B} of C073, {H08A,H08B} of C08X, {H0KA,H0KB} of C0K4, {H03A,
  H03B} of C03X, {H12A,H12B} of C12, {H08C,H08E} of C08W, {H06A,H06B} of C067,
  {H0KH,H0KI} of C0K7, {H05A,H05B} of C05R, {H0BF,H0BG} of C0BB, {H0HH,H0HI} of
  C0HZ, {H0DC,H0DD} of C0D1, {H0CA,H0CB} of C0CN, {H0HF,H0HG} of C0HC, {H0IC,
  H0ID} of C0II, {H9A,H9B} of C9, {H6AA,H6AB} of C6AA, {H09B,H09C} of C09G,
  {H02A,H02B} of C02X, {H06E,H06F} of C068, {H06C,H06D} of C06L, {H50A,H50B} of
  C50, {H0AM,H0AN} of C0AF, {H0LG,H0LH} of C0L8, {H0FI,H0FJ} of C0FM, {H0JN,
  H0JP} of C0JG, {H0EE,H0EF} of C0EH, {H0EC,H0ED} of C0EC, {H0EG,H0EH} of C0ER,
  {H0EI,H0EJ} of C0EV, {H0AI,H0AJ} of C0AO, {H0AG,H0AH} of C0A7, {H0DE,H0DF} of
  C0DL, {H0KJ,H0KK} of C0KR, {H0KL,H0KM} of C0KW, {H0LA,H0LB} of C0LH, {H5A,
  H5B} of C5, {H07C,H07D} of C07M, {H0LC,H0LD} of C0LW, {H0GF,H0GG} of C0GF,
  {H06G,H06I} of C06P, {H0HJ,H0HK} of C0HX, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H5AA,HC} of C0JE, {HD,HE} of C0MC, All O(H) groups,
  All O(H,H) groups
2. Restrained distances
 N080-C0NG
 1.47 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4.a Free rotating group:
 O0AS(H0AP,H0AQ), O0B4(H0BL,H0BM), O0BG(H0BO,H0BQ), O0EK(H0EL,H0EM), O0IS(H0IM,
 H0IN), O00K(H00A,H00B), O0K3(H0KV,H0KW), O0KG(H0KX,H0K), O0L5(H0LP,H0LQ),
 O0LF(H0LR,H0LS), O0MY(H0MO,H0MR), O0N1(H0NB,H0NC), O0N4(H0ND,H0NE), O0NB(H0NF,
 H0NG), O0NM(H0NH,H0NI), O00O(H00C,H00D), O00P(H00E,H00F), O00W(H00G,H00H),
 O01F(H01A,H01B), O02S(H02E,H02F), O03K(H03C,H03D), O04N(H04C,H04D), O04V(H04E,
 H04F), O05A(H05C,H05D), O05X(H05E,H05F), O06O(H06M,H06O), O06R(H06P,H06Q),
 O07E(H07H,H07I), O09Q(H09E,H09F), O023(H02G,H02H), O029(H02I,H02J), O044(H04G,
 H04H), O085(H08N,H08O)
4.b Ternary CH refined with riding coordinates:
 C0AD(H0AK), C0B5(H0B5), C0C4(H0C4), C0CK(H0CK), C0F1(H0F1), C0FY(H0FY),
 C0HL(H0HL), C0JM(H0JM), C0KF(H0KN), C0KZ(H0KZ), C09T(H09T), C28(H28),
 C060(H060), C089(H089), C0CH(H0CH), C0DG(H0DG), C0DJ(H0DJ), C0EZ(H0EZ),
 C0FG(H0FG), C0FW(H0FW), C0GB(H0GE), C0HA(H0HC), C0HT(H0HT), C0IJ(H0IJ),
 C0KE(H0KE), C06H(H06H), C08D(H08D), C77(H77), C0BV(H0BV), C0CE(H0CE),
 C0CP(H0CP), C0FL(H0FL), C0IL(H0IL), C0JL(H0JL), C0K2(H0K2), C0MP(H0MP),
 C05U(H05U), C06N(H06N), C08G(H08G), C08I(H08I), C24(H24), C087(H087),
 C0BE(H0BE), C0BW(H0BW), C0CG(H0CG), C0CV(H0CV), C0DW(H0DW), C0EQ(H0EQ),
 C0EW(H0EW), C0FC(H0FC), C0GL(H0GL), C0H5(H0H5), C0LJ(H0LJ), C0LT(H0LT),
 C06W(H06W), C08F(H08F), C09A(H09A), C094(H094), C3BA(H3BA), C0CW(H0CW),
 C0EU(H0EU), C0F8(H0F8), C0FU(H0FU), C0FX(H0FX), C0J1(H0J1), C7(H7), C08E(H08H),
  C35(H35), C41(H41), C75(H75), C0AB(H0AL), C0AW(H0AW), C0BI(H0BI), C0BK(H0BK),
 C0D7(H0D7), C0DZ(H0DZ), C0E9(H0E9), C0GE(H0GH), C0I9(H0I9), C0JF(H0JK),
 C0KY(H0KY), C0L0(H0L0), C0LC(H0LI), C7AA(H7AA), C78(H78), C091(H091),
 C0NK(H0NK), C99(H99)
4.c Secondary CH2 refined with riding coordinates:
 C0CR(H0CC,H0CD), C0DA(H0DH,H0DI), C0FV(H0FF,H0FH), C0HY(H0HM,H0HN), C0IM(H0IE,
 H0IF), C0IP(H0IG,H0IH), C0J0(H0JG,H0JH), C0JX(H0JI,H0JJ), C0LM(H0LE,H0LF),
 C06C(H06J,H06K), C71(H71A,H71B), C081(H08J,H08K), C0AL(H0AC,H0AD), C0AZ(H0AE,
 H0AF), C0BY(H0BC,H0BD), C0DU(H0DA,H0DB), C0F0(H0FA,H0FB), C0FI(H0FD,H0FE),
 C0G0(H0GC,H0GD), C0HQ(H0HD,H0HE), C0IR(H0IA,H0IB), C0JK(H0JE,H0JF), C0KM(H0KC,
 H0KD), C0KQ(H0KF,H0KG), C08W(H08C,H08E), C12(H12A,H12B), C067(H06A,H06B),
 C0BB(H0BF,H0BG), C0CN(H0CA,H0CB), C0D1(H0DC,H0DD), C0HC(H0HF,H0HG), C0HZ(H0HH,
 H0HI), C0II(H0IC,H0ID), C0K7(H0KH,H0KI), C05R(H05A,H05B), C6AA(H6AA,H6AB),
 C06L(H06C,H06D), C9(H9A,H9B), C09G(H09B,H09C), C50(H50A,H50B), C068(H06E,H06F),
  C02X(H02A,H02B), C0AQ(H0AA,H0AB), C0BQ(H0BA,H0BB), C0EM(H0EA,H0EB), C0GA(H0GA,
 H0GB), C0HU(H0HA,H0HB), C0J6(H0JA,H0JB), C0JQ(H0JC,H0JD), C0K4(H0KA,H0KB),
 C02J(H02C,H02D), C03X(H03A,H03B), C08X(H08A,H08B), C55(H55A,H55B), C073(H07A,
 H07B), C0A7(H0AG,H0AH), C0AO(H0AI,H0AJ), C0DL(H0DE,H0DF), C0EC(H0EC,H0ED),
 C0EH(H0EE,H0EF), C0ER(H0EG,H0EH), C0EV(H0EI,H0EJ), C0GF(H0GF,H0GG), C0HX(H0HJ,
 H0HK), C0KR(H0KJ,H0KK), C0KW(H0KL,H0KM), C0LH(H0LA,H0LB), C0LW(H0LC,H0LD),
 C5(H5A,H5B), C06P(H06G,H06I), C07M(H07C,H07D), C0AF(H0AM,H0AN), C0FM(H0FI,
 H0FJ), C0JG(H0JN,H0JP), C0L8(H0LG,H0LH), C0MJ(H0MA,H0MB), C0MT(H0MC,H0MD),
 C04G(H04A,H04B), C07C(H07E,H07F), C65(H65A,H65B), C27(H27A,H27B), C0JB(H1AA,
 HB), C15(H15A,H15B), C9AA(H9AA,H9AB), C66(H66A,H66B), C0BA(H0BH,H0BJ),
 C8AA(H8AA,H8AB), C91(H91A,H91B), C1BA(H1BA,H1BB)
4.d Aromatic/amide H refined with riding coordinates:
 C0BN(H0BN), C11(H11), C57(H57), C0HO(H0HO), C0H3(H0H3), C0IK(H0IK),
 C052(H052), C0AE(H0AO), C0BP(H0BP), C0C2(H0C2), C0C9(H0C9), C0FB(H0FO),
 C0G6(H0G6), C0G9(H0G9), C0H0(H0H0), C0HD(H0HQ), C0IX(H0IX), C0JH(H0JT),
 C0JY(H0JY), C0KD(H0KO), C2AA(H2AA), C07G(H07G), C08M(H08M), C10(H10),
 C045(H045), C0MA(H0ME), C0N0(H0N0), C0D8(H0D8), C0DE(H0DN), C0DX(H0DX),
 C0E4(H0E4), C0E5(H0E5), C0E7(H0E7), C0FS(H0FS), C0GO(H0GO), C0IA(H0II),
 C0JC(H0JU), C0JS(H0JV), C0KO(H0KQ), C0LA(H0LO), C0NA(H0NA), C3AA(H3AA),
 C09K(H09K), C09S(H09S), C40(H40), C67(H67), C74(H74), C079(H079), C088(H088),
 C0A3(H0A3), C0C8(H0C8), C0D9(H0D9), C0DB(H0DK), C0DF(H0DM), C0EF(H0EK),
 C0EY(H0EY), C0GI(H0GI), C0GJ(H0GJ), C0HJ(H0HP), C0I0(H0I0), C0IO(H0IO),
 C0J2(H0J2), C0KP(H0KP), C0L4(H0L4), C0LG(H0LK), C0LO(H0DL), C0MW(H0MW),
 C0N3(H0N3), C08J(H08L), C09N(H09N), C09O(H09O), C42(H42), C53(H53), C0AX(H0AX),
  C0C7(H0C7), C0EP(H0EP), C0F2(H0F2), C0F3(H0F3), C0F4(H0F4), C0GR(H0GR),
 C0GZ(H0GZ), C0HW(H0HW), C0I5(H0I5), C0J3(H0J3), C0K0(H0K0), C0KT(H0KT),
 C0MQ(H0MQ), C02Y(H02Y), C06K(H06L), C08V(H08V), C09C(H09D), C09P(H09P),
 C48(H48), C0CB(H0CF), C0HG(H0HR), C0JA(H0J), C0DH(H0DO), C0HV(H0HV),
 C0JP(H0JW), C0K8(H0K8), C2BA(H2BA), C89(H89)
4.e Idealised Me refined as rotating group:
 C0MH(H0ML,H0MM,H0MN), C0J8(H0JQ,H0JR,H0JS), N0JI(H4AA,H,HA), C0M0(H0MF,H0MG,
 H0MH), C0F5(H0FK,H0FM,H0FN), C37(H37A,H37B,H37C), C0G1(H0GK,H0GM,H0GN),
 C0J5(H37D,H0JX,H0JZ), C0KB(H0KR,H0KS,H0KU), C0M5(H0MI,H0MJ,H0MK), C0LK(H0LL,
 H0LM,H0LN)
4.f Idealised tetrahedral OH refined as rotating group:
 O0FP(H0FP), O0GN(H0GP)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I00A I 0.42395(15) 0.48504(8) 0.49947(6) 0.1783(17) Uani 1 1 d . U . . .
I00B I 0.07797(16) 0.48583(9) 0.50015(7) 0.196(2) Uani 1 1 d . U . . .
I001 I 0.50204(5) 0.58326(3) 0.28145(2) 0.0508(4) Uani 1 1 d . U . . .
I002 I 0.49806(5) 0.92407(3) 0.28128(2) 0.0513(4) Uani 1 1 d . U . . .
I003 I 0.24928(5) 0.67078(3) 0.46868(2) 0.0547(4) Uani 1 1 d . U . . .
I004 I 0.25304(5) 0.67038(3) 0.53143(2) 0.0545(4) Uani 1 1 d . U . . .
I005 I 0.74760(9) 0.70414(7) 0.53272(3) 0.1081(9) Uani 1 1 d . U . . .
I006 I 0.49680(8) 0.45848(6) 0.21756(3) 0.0951(7) Uani 1 1 d . U . . .
I007 I 0.75449(8) 0.70290(7) 0.46770(3) 0.1033(8) Uani 1 1 d . U . . .
I008 I -0.00386(8) 0.55047(5) 0.28268(3) 0.0931(7) Uani 1 1 d . U . . .
I009 I 0.32700(11) 0.74656(13) 0.24996(4) 0.238(3) Uani 1 1 d . U . . .
I012 I 0.54658(15) 0.70427(9) 0.58419(6) 0.2314(18) Uani 1 1 d . U . . .
O0AC O 0.3242(8) 0.5661(5) 0.4826(3) 0.104(8) Uani 1 1 d . U . . .
O0AS O 0.5783(7) 0.8115(4) 0.5609(3) 0.081(6) Uani 1 1 d G U . . .
H0AP H 0.578074 0.801128 0.552769 0.122 Uiso 1 1 d G U . . .
H0AQ H 0.556083 0.820151 0.561784 0.122 Uiso 1 1 d G U . . .
O0B4 O 0.5017(5) 0.6561(4) 0.3148(2) 0.062(4) Uani 1 1 d G U . . .
H0BL H 0.481865 0.659184 0.308781 0.093 Uiso 1 1 d G U . . .
H0BM H 0.495546 0.664381 0.323337 0.093 Uiso 1 1 d G U . . .
O0BC O 0.8698(7) 0.7365(4) 0.3928(3) 0.097(7) Uani 1 1 d . U . . .
O01H O 0.5947(6) 0.6641(3) 0.3397(2) 0.057(5) Uani 1 1 d . U . . .
O02B O 0.5818(6) 0.7522(4) 0.3285(3) 0.071(6) Uani 1 1 d . U . . .
O02O O 0.7548(6) 0.8207(4) 0.3067(2) 0.068(5) Uani 1 1 d . U . . .
O03Q O 0.7570(6) 0.6742(4) 0.3043(3) 0.075(6) Uani 1 1 d . U . . .
O03R O 0.6917(7) 0.8121(4) 0.4120(3) 0.075(6) Uani 1 1 d . U . . .
O03T O 0.6452(6) 0.6254(4) 0.3717(2) 0.064(5) Uani 1 1 d . U . . .
O4X O 0.6448(5) 0.8478(3) 0.3758(2) 0.050(4) Uani 1 1 d . U . . .
O05M O 0.8508(6) 0.6616(4) 0.3745(3) 0.074(6) Uani 1 1 d . U . . .
O05O O 0.8027(7) 0.6362(5) 0.3393(3) 0.087(7) Uani 1 1 d . U . . .
O06F O 0.7053(7) 0.7350(5) 0.4202(3) 0.093(7) Uani 1 1 d . U . . .
O016 O 0.8556(6) 0.8101(4) 0.3802(3) 0.089(7) Uani 1 1 d . U . . .
O022 O 0.5954(5) 0.8279(4) 0.3406(2) 0.063(5) Uani 1 1 d . U . . .
O026 O 0.7347(5) 0.7509(3) 0.2896(2) 0.052(5) Uani 1 1 d . U . . .
O061 O 0.6890(8) 0.6553(5) 0.4051(3) 0.094(7) Uani 1 1 d . U . . .
O084 O 0.8053(6) 0.8465(3) 0.3423(3) 0.078(6) Uani 1 1 d . U . . .
N0AG N 0.6769(7) 0.6103(5) 0.3492(3) 0.064(6) Uani 1 1 d . U . . .
N0BJ N 0.7377(7) 0.6249(5) 0.3954(3) 0.066(6) Uani 1 1 d . U . . .
N0C3 N 0.8042(7) 0.8426(4) 0.3883(3) 0.063(6) Uani 1 1 d . U . . .
N0C5 N 0.6095(6) 0.7749(4) 0.3069(3) 0.057(6) Uani 1 1 d . U . . .
N0D2 N 0.8218(7) 0.6638(4) 0.3989(3) 0.057(5) Uani 1 1 d . U . . .
N0DD N 0.7078(6) 0.6430(4) 0.3155(2) 0.044(4) Uani 1 1 d . U . . .
N0E0 N 0.7710(8) 0.7553(6) 0.4259(3) 0.080(7) Uani 1 1 d . U . . .
N0HR N 0.8330(7) 0.7104(4) 0.4092(3) 0.064(6) Uani 1 1 d . U . . .
N0ID N 0.7078(7) 0.6068(5) 0.3707(3) 0.059(6) Uani 1 1 d . U . . .
N0J7 N 0.6699(7) 0.7271(4) 0.2915(3) 0.056(5) Uani 1 1 d . U . . .
N0JD N 0.8351(7) 0.7591(4) 0.4113(3) 0.062(5) Uani 1 1 d . U . . .
N01K N 0.6727(6) 0.7748(4) 0.2935(2) 0.052(5) Uani 1 1 d . U . . .
N01Q N 0.6268(7) 0.6775(4) 0.3163(3) 0.055(5) Uani 1 1 d . U . . .
N01X N 0.6148(6) 0.7265(3) 0.3085(2) 0.048(5) Uani 1 1 d . U . . .
N02N N 0.6782(6) 0.8688(4) 0.3546(3) 0.052(5) Uani 1 1 d . U . . .
N02U N 0.7735(6) 0.8643(3) 0.3651(3) 0.048(5) Uani 1 1 d . U . . .
N03M N 0.7083(6) 0.8510(3) 0.3205(3) 0.048(5) Uani 1 1 d . U . . .
N04B N 0.6243(7) 0.8213(4) 0.3165(3) 0.058(6) Uani 1 1 d . U . . .
N04X N 0.7116(6) 0.8662(4) 0.3783(3) 0.054(5) Uani 1 1 d . U . . .
N05D N 0.8252(6) 0.8081(4) 0.4036(3) 0.054(5) Uani 1 1 d . U . . .
N05W N 0.7393(8) 0.8431(5) 0.4010(3) 0.075(7) Uani 1 1 d . U . . .
N06G N 0.7803(10) 0.6081(7) 0.3606(4) 0.108(10) Uani 1 1 d . U . . .
N06J N 0.7458(8) 0.8689(5) 0.3423(3) 0.077(7) Uani 1 1 d . U . . .
N07B N 0.7592(8) 0.8073(5) 0.4171(3) 0.072(7) Uani 1 1 d . U . . .
N07F N 0.7418(6) 0.6156(4) 0.3369(2) 0.053(5) Uani 1 1 d . U . . .
N07O N 0.7546(8) 0.6652(5) 0.4100(3) 0.068(6) Uani 1 1 d . U . . .
N07R N 0.6437(7) 0.8572(5) 0.3323(3) 0.059(6) Uani 1 1 d . U . . .
N07W N 0.7666(8) 0.7104(5) 0.4211(3) 0.071(7) Uani 1 1 d . U . . .
N08K N 0.7989(7) 0.6307(5) 0.3821(3) 0.066(6) Uani 1 1 d . U . . .
N09J N 0.6884(6) 0.8210(4) 0.3022(2) 0.048(5) Uani 1 1 d . U . . .
N028 N 0.6426(6) 0.6390(3) 0.3282(2) 0.044(4) Uani 1 1 d . U . . .
N064 N 0.6851(7) 0.6790(4) 0.3001(3) 0.056(6) Uani 1 1 d . U . . .
C0AD C 0.7133(8) 0.5978(5) 0.3450(3) 0.054(6) Uani 1 1 d . U . . .
H0AK H 0.709561 0.579364 0.339756 0.064 Uiso 1 1 calc R U . . .
C0AI C 0.5992(7) 0.7517(4) 0.3150(3) 0.045(6) Uani 1 1 d . U . . .
C0AJ C 0.6936(7) 0.7512(3) 0.2918(3) 0.039(5) Uani 1 1 d . U . . .
C0AK C 0.7751(9) 0.8601(5) 0.3516(4) 0.062(7) Uani 1 1 d . U . . .
C0B5 C 0.7180(7) 0.8835(4) 0.3533(3) 0.046(5) Uani 1 1 d . U . . .
H0B5 H 0.714641 0.903642 0.350520 0.055 Uiso 1 1 calc R U . . .
C0BN C 0.6274(6) 0.7670(4) 0.2929(2) 0.036(4) Uani 1 1 d . U . . .
H0BN H 0.614537 0.758355 0.284469 0.043 Uiso 1 1 calc R U . . .
C0BZ C 0.7180(7) 0.6658(4) 0.3059(3) 0.047(6) Uani 1 1 d . U . . .
C0C1 C 0.6739(9) 0.8586(5) 0.3709(3) 0.060(7) Uani 1 1 d . U . . .
C0C4 C 0.6486(9) 0.8385(6) 0.3067(3) 0.061(7) Uani 1 1 d . U . . .
H0C4 H 0.634780 0.847393 0.297789 0.074 Uiso 1 1 calc R U . . .
C0CK C 0.7401(7) 0.8803(4) 0.3700(3) 0.044(5) Uani 1 1 d . U . . .
H0CK H 0.747402 0.898708 0.374694 0.053 Uiso 1 1 calc R U . . .
C0CR C 0.6908(9) 0.8031(5) 0.2882(3) 0.066(7) Uani 1 1 d . U . . .
H0CC H 0.718232 0.800555 0.284927 0.079 Uiso 1 1 calc R U . . .
H0CD H 0.675593 0.811274 0.279660 0.079 Uiso 1 1 calc R U . . .
C0D5 C 0.7220(10) 0.8280(6) 0.3094(4) 0.070(8) Uani 1 1 d . U . . .
C0DA C 0.7372(7) 0.6214(5) 0.3196(3) 0.052(6) Uani 1 1 d . U . . .
H0DH H 0.762868 0.627332 0.315418 0.062 Uiso 1 1 calc R U . . .
H0DI H 0.729971 0.603705 0.314372 0.062 Uiso 1 1 calc R U . . .
C0F1 C 0.7968(9) 0.8237(6) 0.4128(4) 0.072(8) Uani 1 1 d . U . . .
H0F1 H 0.809481 0.831282 0.422275 0.086 Uiso 1 1 calc R U . . .
C0FN C 0.8271(8) 0.6529(5) 0.3846(3) 0.054(6) Uani 1 1 d . U . . .
C0FV C 0.6862(8) 0.6999(4) 0.2876(3) 0.054(6) Uani 1 1 d . U . . .
H0FF H 0.713742 0.702485 0.284398 0.065 Uiso 1 1 calc R U . . .
H0FH H 0.671701 0.692320 0.278677 0.065 Uiso 1 1 calc R U . . .
C0FY C 0.7819(8) 0.6233(5) 0.3969(3) 0.055(6) Uani 1 1 d . U . . .
H0FY H 0.791357 0.604939 0.400963 0.066 Uiso 1 1 calc R U . . .
C0G3 C 0.8486(9) 0.7355(6) 0.4037(4) 0.066(7) Uani 1 1 d . U . . .
C0GT C 0.6179(8) 0.8348(4) 0.3307(3) 0.047(6) Uani 1 1 d . U . . .
C0H4 C 0.6752(8) 0.6150(5) 0.3649(3) 0.052(6) Uani 1 1 d . U . . .
C0HE C 0.7307(9) 0.8196(6) 0.4100(4) 0.065(7) Uani 1 1 d . U . . .
C0HL C 0.7364(7) 0.5949(4) 0.3608(3) 0.042(5) Uani 1 1 d . U . . .
H0HL H 0.738637 0.574497 0.363295 0.050 Uiso 1 1 calc R U . . .
C0HS C 0.7763(10) 0.6225(7) 0.3449(4) 0.077(9) Uani 1 1 d . U . . .
C0HY C 0.8079(7) 0.8630(5) 0.3773(3) 0.055(6) Uani 1 1 d . U . . .
H0HM H 0.832762 0.860046 0.371733 0.065 Uiso 1 1 calc R U . . .
H0HN H 0.809589 0.881370 0.382533 0.065 Uiso 1 1 calc R U . . .
C0IM C 0.7112(10) 0.8635(6) 0.3961(4) 0.072(8) Uani 1 1 d . U . . .
H0IE H 0.717408 0.881832 0.400779 0.087 Uiso 1 1 calc R U . . .
H0IF H 0.684774 0.857854 0.399549 0.087 Uiso 1 1 calc R U . . .
C0IP C 0.6476(8) 0.8734(5) 0.3457(3) 0.057(6) Uani 1 1 d . U . . .
H0IG H 0.648177 0.893295 0.342572 0.068 Uiso 1 1 calc R U . . .
H0IH H 0.623784 0.870571 0.351924 0.068 Uiso 1 1 calc R U . . .
C0IV C 0.8285(7) 0.8190(4) 0.3891(3) 0.051(6) Uani 1 1 d . U . . .
C0J0 C 0.7408(7) 0.8704(4) 0.3260(3) 0.047(5) Uani 1 1 d . U . . .
H0JG H 0.765573 0.865217 0.320831 0.057 Uiso 1 1 calc R U . . .
H0JH H 0.734353 0.889875 0.323013 0.057 Uiso 1 1 calc R U . . .
C0JM C 0.7851(10) 0.8446(7) 0.4038(4) 0.079(9) Uani 1 1 d . U . . .
H0JM H 0.791953 0.862878 0.408674 0.095 Uiso 1 1 calc R U . . .
C0JX C 0.5939(8) 0.8013(5) 0.3093(3) 0.062(7) Uani 1 1 d . U . . .
H0JI H 0.570918 0.799865 0.316158 0.074 Uiso 1 1 calc R U . . .
H0JJ H 0.584844 0.809080 0.299322 0.074 Uiso 1 1 calc R U . . .
C0KF C 0.7917(9) 0.6479(6) 0.4074(4) 0.066(8) Uani 1 1 d . U . . .
H0KN H 0.802421 0.641024 0.417391 0.079 Uiso 1 1 calc R U . . .
C0KZ C 0.8115(10) 0.7163(7) 0.4241(4) 0.083(9) Uani 1 1 d . U . . .
H0KZ H 0.822539 0.706596 0.433278 0.100 Uiso 1 1 calc R U . . .
C0LM C 0.7521(10) 0.7833(6) 0.4294(3) 0.070(8) Uani 1 1 d . U . . .
H0LE H 0.762028 0.789877 0.439504 0.084 Uiso 1 1 calc R U . . .
H0LF H 0.723544 0.780403 0.430514 0.084 Uiso 1 1 calc R U . . .
C06C C 0.6383(7) 0.6154(5) 0.3393(3) 0.053(6) Uani 1 1 d . U . . .
H06J H 0.631854 0.598091 0.333591 0.064 Uiso 1 1 calc R U . . .
H06K H 0.616242 0.619474 0.346347 0.064 Uiso 1 1 calc R U . . .
C07I C 0.6168(8) 0.6598(5) 0.3293(3) 0.048(6) Uani 1 1 d . U . . .
C09T C 0.6685(8) 0.8591(5) 0.3179(3) 0.053(6) Uani 1 1 d . U . . .
H09T H 0.667463 0.878479 0.313592 0.064 Uiso 1 1 calc R U . . .
C11 C 0.7127(9) 0.6054(6) 0.3887(3) 0.065(7) Uani 1 1 d . U . . .
H11 H 0.699317 0.591858 0.394679 0.078 Uiso 1 1 calc R U . . .
C13 C 0.7243(11) 0.6490(7) 0.4041(4) 0.077(9) Uani 1 1 d . U . . .
C21 C 0.7436(10) 0.7321(6) 0.4225(3) 0.062(7) Uani 1 1 d . U . . .
C28 C 0.8075(11) 0.7491(7) 0.4258(4) 0.087(10) Uani 1 1 d . U . . .
H28 H 0.819697 0.755157 0.435710 0.104 Uiso 1 1 calc R U . . .
C57 C 0.7519(10) 0.6814(6) 0.4237(4) 0.078(9) Uani 1 1 d . U . . .
H57 H 0.742050 0.674690 0.433226 0.094 Uiso 1 1 calc R U . . .
C060 C 0.6486(7) 0.6637(4) 0.3040(3) 0.039(5) Uani 1 1 d . U . . .
H060 H 0.632340 0.658550 0.294869 0.046 Uiso 1 1 calc R U . . .
C71 C 0.8493(11) 0.7851(7) 0.4136(5) 0.099(12) Uani 1 1 d . U . . .
H71A H 0.877204 0.785598 0.410536 0.119 Uiso 1 1 calc R U . . .
H71B H 0.847598 0.789898 0.424605 0.119 Uiso 1 1 calc R U . . .
C081 C 0.5935(8) 0.6995(5) 0.3125(3) 0.059(7) Uani 1 1 d . U . . .
H08J H 0.577469 0.693099 0.303690 0.071 Uiso 1 1 calc R U . . .
H08K H 0.576167 0.702288 0.321483 0.071 Uiso 1 1 calc R U . . .
C089 C 0.6656(8) 0.6360(6) 0.3139(3) 0.060(7) Uani 1 1 d . U . . .
H089 H 0.661017 0.617794 0.308519 0.072 Uiso 1 1 calc R U . . .
O0BD O 0.0649(7) 0.5985(6) 0.3450(3) 0.097(7) Uani 1 1 d . U . . .
O00G O 0.1062(5) 0.6271(3) 0.3790(2) 0.057(5) Uani 1 1 d . U . . .
O00H O 0.1592(4) 0.5894(3) 0.41060(19) 0.044(4) Uani 1 1 d . U . . .
O00L O 0.1042(6) 0.4052(4) 0.3726(2) 0.070(5) Uani 1 1 d . U . . .
O02P O 0.0205(6) 0.5003(4) 0.4608(2) 0.068(5) Uani 1 1 d . U . . .
O03E O 0.1605(5) 0.4259(4) 0.4096(2) 0.062(5) Uani 1 1 d . U . . .
O03W O 0.0001(5) 0.5777(3) 0.4466(2) 0.058(4) Uani 1 1 d . U . . .
O04F O -0.0981(6) 0.5922(4) 0.3760(3) 0.074(6) Uani 1 1 d . U . . .
O04Q O -0.1224(7) 0.5172(4) 0.3564(3) 0.083(6) Uani 1 1 d . U . . .
O5X O 0.1701(5) 0.5023(3) 0.4213(2) 0.060(5) Uani 1 1 d . U . . .
O09Y O -0.0552(6) 0.4070(4) 0.4046(3) 0.083(6) Uani 1 1 d . U . . .
O17 O -0.0967(9) 0.4411(5) 0.3681(4) 0.114(9) Uani 1 1 d . U . . .
O036 O 0.0581(7) 0.4431(4) 0.3374(2) 0.070(5) Uani 1 1 d . U . . .
O050 O -0.0511(5) 0.6168(4) 0.4116(2) 0.068(5) Uani 1 1 d . U . . .
O072 O 0.0439(8) 0.5197(5) 0.3277(3) 0.089(7) Uani 1 1 d . U . . .
O078 O 0.0016(5) 0.4331(3) 0.4423(2) 0.063(5) Uani 1 1 d . U . . .
N0A6 N -0.0227(7) 0.6417(5) 0.3927(3) 0.068(6) Uani 1 1 d . U . . .
N0AR N -0.0174(7) 0.4973(5) 0.3249(3) 0.073(7) Uani 1 1 d . U . . .
N0DI N -0.0821(7) 0.4981(5) 0.3370(3) 0.071(6) Uani 1 1 d . U . . .
N0E8 N 0.1393(6) 0.5257(4) 0.4408(2) 0.050(5) Uani 1 1 d . U . . .
N0EB N 0.0420(6) 0.4023(4) 0.4301(3) 0.055(5) Uani 1 1 d . U . . .
N0F9 N 0.0130(6) 0.4130(4) 0.3468(3) 0.057(5) Uani 1 1 d . U . . .
N0FA N 0.0798(7) 0.4771(4) 0.4581(3) 0.060(6) Uani 1 1 d . U . . .
N0JV N -0.0233(6) 0.3919(4) 0.3823(3) 0.061(6) Uani 1 1 d . U . . .
N00N N 0.0439(7) 0.6082(4) 0.4354(3) 0.057(5) Uani 1 1 d . U . . .
N00U N 0.0439(7) 0.6450(5) 0.3776(3) 0.066(6) Uani 1 1 d . U . . .
N01D N 0.0740(6) 0.6412(4) 0.4017(2) 0.041(4) Uani 1 1 d . U . . .
N02E N 0.1432(7) 0.4782(4) 0.4424(3) 0.056(5) Uani 1 1 d . U . . .
N02Q N 0.1052(7) 0.3969(4) 0.4171(3) 0.063(6) Uani 1 1 d . U . . .
N02W N -0.0125(7) 0.5452(4) 0.3293(3) 0.066(6) Uani 1 1 d . U . . .
N04J N 0.1058(6) 0.6152(4) 0.4210(2) 0.045(5) Uani 1 1 d . U . . .
N04O N 0.0691(6) 0.4294(4) 0.4484(3) 0.058(5) Uani 1 1 d . U . . .
N04Y N 0.0700(5) 0.3854(4) 0.3923(3) 0.046(5) Uani 1 1 d . U . . .
N05B N 0.0413(6) 0.3888(4) 0.3690(3) 0.054(5) Uani 1 1 d . U . . .
N05K N -0.0711(7) 0.4487(4) 0.3422(3) 0.068(6) Uani 1 1 d . U . . .
N05L N 0.1292(6) 0.4312(4) 0.4333(3) 0.051(5) Uani 1 1 d . U . . .
N06X N 0.1268(6) 0.5742(3) 0.4334(2) 0.041(4) Uani 1 1 d . U . . .
N07K N 0.0116(5) 0.6370(4) 0.4152(2) 0.046(4) Uani 1 1 d . U . . .
N07Q N 0.0123(7) 0.6253(6) 0.3553(3) 0.071(7) Uani 1 1 d . U . . .
N08H N -0.0694(7) 0.5895(4) 0.3520(3) 0.065(6) Uani 1 1 d . U . . .
N08N N 0.0642(6) 0.5731(4) 0.4494(2) 0.049(5) Uani 1 1 d . U . . .
N08U N 0.0077(5) 0.3840(4) 0.4073(2) 0.045(4) Uani 1 1 d . U . . .
N09H N -0.0049(8) 0.5921(4) 0.3408(3) 0.064(6) Uani 1 1 d . U . . .
N09M N -0.0099(8) 0.4483(5) 0.3328(3) 0.073(7) Uani 1 1 d . U . . .
N024 N 0.0775(7) 0.5260(4) 0.4567(3) 0.066(6) Uani 1 1 d . U . . .
N27 N -0.0488(6) 0.6231(4) 0.3683(2) 0.049(5) Uani 1 1 d . U . . .
N030 N -0.0812(7) 0.5441(4) 0.3396(3) 0.064(6) Uani 1 1 d . U . . .
N062 N -0.0522(6) 0.4136(4) 0.3601(3) 0.060(5) Uani 1 1 d . U . . .
C0AL C -0.0057(12) 0.4694(6) 0.3214(4) 0.088(9) Uani 1 1 d . U . . .
H0AC H -0.020540 0.463297 0.312259 0.106 Uiso 1 1 calc R U . . .
H0AD H 0.022268 0.469963 0.318439 0.106 Uiso 1 1 calc R U . . .
C0AZ C 0.0097(8) 0.3848(6) 0.4232(4) 0.068(7) Uani 1 1 d . U . . .
H0AE H 0.012702 0.365421 0.426960 0.082 Uiso 1 1 calc R U . . .
H0AF H -0.015535 0.391973 0.427108 0.082 Uiso 1 1 calc R U . . .
C0BY C 0.0137(8) 0.6314(6) 0.4315(3) 0.061(7) Uani 1 1 d . U . . .
H0BC H -0.012426 0.625567 0.435182 0.073 Uiso 1 1 calc R U . . .
H0BD H 0.020987 0.648807 0.436933 0.073 Uiso 1 1 calc R U . . .
C0CH C 0.1218(5) 0.5186(3) 0.4566(2) 0.025(4) Uani 1 1 d . U . . .
H0CH H 0.136681 0.526517 0.465508 0.031 Uiso 1 1 calc R U . . .
C0CI C 0.1308(8) 0.5918(5) 0.4210(3) 0.054(6) Uani 1 1 d . U . . .
C0CL C -0.0230(9) 0.6297(6) 0.4074(3) 0.062(7) Uani 1 1 d . U . . .
C0D4 C 0.0401(8) 0.3908(5) 0.3532(3) 0.059(7) Uani 1 1 d . U . . .
C0DG C 0.0877(7) 0.6150(5) 0.4365(3) 0.041(5) Uani 1 1 d . U . . .
H0DG H 0.093651 0.632067 0.442683 0.050 Uiso 1 1 calc R U . . .
C0DJ C -0.0304(8) 0.4073(5) 0.3460(4) 0.061(7) Uani 1 1 d . U . . .
H0DJ H -0.036799 0.388538 0.341589 0.073 Uiso 1 1 calc R U . . .
C0DR C 0.0254(11) 0.4347(7) 0.3388(4) 0.073(9) Uani 1 1 d . U . . .
C0DU C 0.0639(9) 0.5543(5) 0.4618(3) 0.062(7) Uani 1 1 d . U . . .
H0DA H 0.037055 0.552858 0.465980 0.074 Uiso 1 1 calc R U . . .
H0DB H 0.081240 0.561295 0.470036 0.074 Uiso 1 1 calc R U . . .
C0EZ C -0.0415(9) 0.6075(5) 0.3422(3) 0.060(7) Uani 1 1 d . U . . .
H0EZ H -0.052583 0.615242 0.332442 0.072 Uiso 1 1 calc R U . . .
C0F0 C -0.1007(9) 0.5697(5) 0.3434(4) 0.072(8) Uani 1 1 d . U . . .
H0FA H -0.123109 0.565859 0.350312 0.086 Uiso 1 1 calc R U . . .
H0FB H -0.110546 0.578925 0.334026 0.086 Uiso 1 1 calc R U . . .
C0FG C 0.1003(9) 0.4156(5) 0.4418(3) 0.062(7) Uani 1 1 d . U . . .
H0FG H 0.114369 0.405856 0.450367 0.074 Uiso 1 1 calc R U . . .
C0FI C -0.0606(9) 0.3922(6) 0.3745(4) 0.071(8) Uani 1 1 d . U . . .
H0FD H -0.081623 0.399426 0.381220 0.085 Uiso 1 1 calc R U . . .
H0FE H -0.067852 0.373301 0.370777 0.085 Uiso 1 1 calc R U . . .
C0FW C 0.0376(7) 0.6550(5) 0.4064(3) 0.047(5) Uani 1 1 d . U . . .
H0FW H 0.042531 0.673306 0.411650 0.057 Uiso 1 1 calc R U . . .
C0G0 C 0.1063(6) 0.6384(4) 0.4115(2) 0.031(4) Uani 1 1 d . U . . .
H0GC H 0.130335 0.637762 0.405198 0.037 Uiso 1 1 calc R U . . .
H0GD H 0.107853 0.655405 0.418033 0.037 Uiso 1 1 calc R U . . .
C0G8 C -0.0933(11) 0.5187(7) 0.3454(4) 0.083(9) Uani 1 1 d . U . . .
C0GB C 0.0337(8) 0.3708(5) 0.3955(3) 0.057(6) Uani 1 1 d . U . . .
H0GE H 0.038259 0.350506 0.397720 0.068 Uiso 1 1 calc R U . . .
C0GW C 0.0094(12) 0.5208(7) 0.3274(4) 0.084(10) Uani 1 1 d . U . . .
C0GY C 0.0354(8) 0.4212(5) 0.4413(3) 0.053(6) Uani 1 1 d . U . . .
C0HA C 0.0126(7) 0.3752(4) 0.3793(3) 0.054(6) Uani 1 1 d . U . . .
H0HC H 0.005125 0.356609 0.374972 0.065 Uiso 1 1 calc R U . . .
C0HQ C 0.1535(7) 0.5533(4) 0.4382(3) 0.050(6) Uani 1 1 d . U . . .
H0HD H 0.165755 0.559850 0.447866 0.060 Uiso 1 1 calc R U . . .
H0HE H 0.174411 0.552195 0.430383 0.060 Uiso 1 1 calc R U . . .
C0HT C 0.0992(8) 0.5896(5) 0.4436(3) 0.057(6) Uani 1 1 d . U . . .
H0HT H 0.114526 0.594983 0.452967 0.068 Uiso 1 1 calc R U . . .
C0IJ C 0.0845(7) 0.3926(5) 0.4310(3) 0.050(6) Uani 1 1 d . U . . .
H0IJ H 0.087558 0.373221 0.435256 0.060 Uiso 1 1 calc R U . . .
C0IN C -0.0254(7) 0.3954(4) 0.3995(3) 0.050(6) Uani 1 1 d . U . . .
C0IR C 0.0692(7) 0.4502(5) 0.4615(3) 0.050(6) Uani 1 1 d . U . . .
H0IA H 0.042675 0.450637 0.466017 0.060 Uiso 1 1 calc R U . . .
H0IB H 0.087227 0.443178 0.469526 0.060 Uiso 1 1 calc R U . . .
C0JK C -0.1019(9) 0.4672(6) 0.3397(4) 0.077(8) Uani 1 1 d . U . . .
H0JE H -0.119556 0.467603 0.348716 0.092 Uiso 1 1 calc R U . . .
H0JF H -0.117236 0.461547 0.330551 0.092 Uiso 1 1 calc R U . . .
C0JO C -0.0430(9) 0.4319(6) 0.3355(4) 0.068(8) Uani 1 1 d . U . . .
H0JO H -0.053088 0.424349 0.325558 0.082 Uiso 1 1 calc R U . . .
C0KE C -0.0610(10) 0.5047(6) 0.3242(4) 0.077(8) Uani 1 1 d . U . . .
H0KE H -0.073886 0.498986 0.314347 0.092 Uiso 1 1 calc R U . . .
C0KM C 0.0052(11) 0.5707(6) 0.3273(3) 0.076(8) Uani 1 1 d . U . . .
H0KC H -0.003215 0.578867 0.317414 0.091 Uiso 1 1 calc R U . . .
H0KD H 0.033916 0.568026 0.326894 0.091 Uiso 1 1 calc R U . . .
C0KQ C -0.0527(7) 0.6442(5) 0.3811(3) 0.053(6) Uani 1 1 d . U . . .
H0KF H -0.051625 0.663234 0.376608 0.064 Uiso 1 1 calc R U . . .
H0KG H -0.078622 0.641887 0.385975 0.064 Uiso 1 1 calc R U . . .
C0L6 C 0.0278(10) 0.6047(7) 0.3469(4) 0.071(8) Uani 1 1 d . U . . .
C02K C 0.0787(9) 0.6356(5) 0.3858(3) 0.055(6) Uani 1 1 d . U . . .
C5AA C -0.0768(8) 0.4377(6) 0.3550(4) 0.059(6) Uani 1 1 d . U . . .
C06H C -0.0548(8) 0.5387(4) 0.3258(3) 0.048(6) Uani 1 1 d . U . . .
H06H H -0.064120 0.548825 0.316481 0.058 Uiso 1 1 calc R U . . .
C06M C 0.1502(8) 0.5026(6) 0.4332(3) 0.056(6) Uani 1 1 d . U . . .
C08D C 0.0150(7) 0.6586(5) 0.3912(3) 0.052(6) Uani 1 1 d . U . . .
H08D H 0.009241 0.678775 0.389086 0.063 Uiso 1 1 calc R U . . .
C08L C -0.0741(8) 0.6019(5) 0.3664(3) 0.055(6) Uani 1 1 d . U . . .
C08P C 0.0293(9) 0.5874(6) 0.4429(3) 0.062(7) Uani 1 1 d . U . . .
C08W C 0.1060(8) 0.3786(5) 0.4026(3) 0.057(6) Uani 1 1 d . U . . .
H08C H 0.105447 0.358571 0.405558 0.068 Uiso 1 1 calc R U . . .
H08E H 0.130358 0.382123 0.396810 0.068 Uiso 1 1 calc R U . . .
C09U C 0.0503(9) 0.5021(5) 0.4585(3) 0.057(6) Uani 1 1 d . U . . .
C12 C 0.0393(10) 0.6488(6) 0.3620(3) 0.074(8) Uani 1 1 d . U . . .
H12A H 0.065180 0.648142 0.356905 0.088 Uiso 1 1 calc R U . . .
H12B H 0.027570 0.667358 0.360027 0.088 Uiso 1 1 calc R U . . .
C027 C 0.0761(8) 0.3930(4) 0.3786(3) 0.049(6) Uani 1 1 d . U . . .
C067 C 0.1585(8) 0.4491(5) 0.4396(3) 0.058(7) Uani 1 1 d . U . . .
H06A H 0.180928 0.450035 0.432440 0.069 Uiso 1 1 calc R U . . .
H06B H 0.168000 0.441087 0.449431 0.069 Uiso 1 1 calc R U . . .
C77 C -0.0288(9) 0.6305(5) 0.3553(3) 0.060(7) Uani 1 1 d . U . . .
H77 H -0.035072 0.650100 0.351994 0.072 Uiso 1 1 calc R U . . .
C097 C 0.1350(9) 0.4204(6) 0.4188(4) 0.062(7) Uani 1 1 d . U . . .
O0BG O 0.4994(6) 0.8497(4) 0.31540(19) 0.072(5) Uani 1 1 d G U . . .
H0BO H 0.491238 0.862809 0.309319 0.107 Uiso 1 1 d G U . . .
H0BQ H 0.513930 0.839151 0.309632 0.107 Uiso 1 1 d G U . . .
O0C0 O 0.2953(7) 0.7668(5) 0.4209(3) 0.092(7) Uani 1 1 d . U . . .
O0GD O 0.1300(6) 0.7648(3) 0.3949(3) 0.075(6) Uani 1 1 d . U . . .
O01E O 0.3574(5) 0.6548(3) 0.3776(2) 0.049(4) Uani 1 1 d . U . . .
O01I O 0.4072(5) 0.8400(3) 0.3397(2) 0.052(4) Uani 1 1 d . U . . .
O1X O 0.2678(6) 0.7560(3) 0.2900(2) 0.071(6) Uani 1 1 d . U . . .
O01Z O 0.1484(6) 0.6935(3) 0.3818(3) 0.079(6) Uani 1 1 d . U . . .
O02F O 0.4188(6) 0.7537(3) 0.3287(2) 0.065(5) Uani 1 1 d . U . . .
O02V O 0.2459(6) 0.6851(4) 0.3076(3) 0.075(6) Uani 1 1 d . U . . .
O04P O 0.1985(5) 0.8680(4) 0.3390(2) 0.062(5) Uani 1 1 d . U . . .
O06V O 0.1948(6) 0.6584(4) 0.3453(3) 0.079(6) Uani 1 1 d . U . . .
O015 O 0.4073(6) 0.6778(4) 0.3420(2) 0.069(5) Uani 1 1 d . U . . .
O020 O 0.3564(4) 0.8785(3) 0.37190(18) 0.041(3) Uani 1 1 d . U . . .
O031 O 0.2473(6) 0.8314(4) 0.3038(3) 0.072(6) Uani 1 1 d . U . . .
O035 O 0.3123(5) 0.6916(3) 0.4129(2) 0.062(5) Uani 1 1 d . U . . .
O042 O 0.1518(6) 0.8407(4) 0.3751(3) 0.076(6) Uani 1 1 d . U . . .
O049 O 0.3161(5) 0.8491(5) 0.4061(3) 0.082(6) Uani 1 1 d . U . . .
N0AA N 0.2347(8) 0.7463(5) 0.4252(3) 0.068(6) Uani 1 1 d . U . . .
N0AU N 0.2494(8) 0.8400(4) 0.4105(3) 0.061(6) Uani 1 1 d . U . . .
N0BF N 0.2666(7) 0.8797(4) 0.3952(3) 0.056(5) Uani 1 1 d . U . . .
N0BR N 0.1989(7) 0.6621(5) 0.3912(3) 0.073(7) Uani 1 1 d . U . . .
N0CJ N 0.1821(7) 0.8391(4) 0.3994(3) 0.065(6) Uani 1 1 d . U . . .
N0E1 N 0.2930(5) 0.8617(3) 0.3157(2) 0.041(4) Uani 1 1 d . U . . .
N0F7 N 0.1666(7) 0.7932(4) 0.4102(3) 0.061(6) Uani 1 1 d . U . . .
N0H2 N 0.3300(7) 0.7785(4) 0.2910(3) 0.058(5) Uani 1 1 d . U . . .
N0IF N 0.2941(6) 0.8957(5) 0.3715(3) 0.055(5) Uani 1 1 d . U . . .
N01A N 0.3748(6) 0.8277(4) 0.3165(2) 0.046(5) Uani 1 1 d . U . . .
N01R N 0.3835(6) 0.7792(4) 0.3083(3) 0.054(5) Uani 1 1 d . U . . .
N01S N 0.3550(6) 0.8654(4) 0.3284(2) 0.048(5) Uani 1 1 d . U . . .
N01T N 0.2257(7) 0.6387(4) 0.3673(3) 0.058(5) Uani 1 1 d . U . . .
N02L N 0.2904(6) 0.6382(4) 0.3800(3) 0.051(5) Uani 1 1 d . U . . .
N02R N 0.2903(6) 0.6549(4) 0.3215(2) 0.050(5) Uani 1 1 d . U . . .
N03J N 0.3228(6) 0.6359(4) 0.3564(3) 0.053(5) Uani 1 1 d . U . . .
N03S N 0.3758(6) 0.6840(3) 0.3174(2) 0.044(5) Uani 1 1 d . U . . .
N03V N 0.2630(6) 0.6599(4) 0.4041(3) 0.055(5) Uani 1 1 d . U . . .
N04A N 0.2305(6) 0.8923(4) 0.3587(3) 0.056(5) Uani 1 1 d . U . . .
N04E N 0.1757(7) 0.6935(4) 0.4055(3) 0.068(6) Uani 1 1 d . U . . .
N05J N 0.2480(7) 0.6968(5) 0.4188(3) 0.063(6) Uani 1 1 d . U . . .
N07H N 0.2367(8) 0.7933(5) 0.4212(3) 0.077(7) Uani 1 1 d . U . . .
N07S N 0.3126(6) 0.6836(3) 0.3031(2) 0.044(4) Uani 1 1 d . U . . .
N07Y N 0.2636(6) 0.8874(5) 0.3365(3) 0.060(6) Uani 1 1 d . U . . .
N08T N 0.2022(8) 0.8699(6) 0.3835(3) 0.083(8) Uani 1 1 d . U . . .
N09D N 0.3937(6) 0.7316(4) 0.3075(2) 0.049(5) Uani 1 1 d . U . . .
N09V N 0.3567(6) 0.6504(4) 0.3339(2) 0.051(5) Uani 1 1 d . U . . .
N017 N 0.3260(5) 0.7314(3) 0.2941(2) 0.039(4) Uani 1 1 d . U . . .
N047 N 0.2539(6) 0.6366(4) 0.3457(2) 0.047(4) Uani 1 1 d . U . . .
N058 N 0.3179(6) 0.8267(4) 0.2996(3) 0.050(5) Uani 1 1 d . U . . .
N66 N 0.1695(8) 0.7450(5) 0.4144(3) 0.073(7) Uani 1 1 d . U . . .
N095 N 0.3260(7) 0.8931(4) 0.3498(3) 0.056(5) Uani 1 1 d . U . . .
C0AH C 0.3826(7) 0.6701(5) 0.3317(3) 0.044(5) Uani 1 1 d . U . . .
C0AN C 0.2801(7) 0.6760(4) 0.3108(3) 0.045(5) Uani 1 1 d . U . . .
C0B6 C 0.3704(5) 0.7376(3) 0.2929(2) 0.029(4) Uani 1 1 d . U . . .
C0BB C 0.1970(11) 0.8911(8) 0.3691(4) 0.097(11) Uani 1 1 d . U . . .
H0BF H 0.173642 0.885414 0.363131 0.116 Uiso 1 1 calc R U . . .
H0BG H 0.192042 0.910189 0.373114 0.116 Uiso 1 1 calc R U . . .
C0BV C 0.2882(8) 0.9054(6) 0.3461(3) 0.056(6) Uani 1 1 d . U . . .
H0BV H 0.291624 0.924091 0.341155 0.067 Uiso 1 1 calc R U . . .
C0CE C 0.2087(9) 0.6820(6) 0.4164(4) 0.073(8) Uani 1 1 d . U . . .
H0CE H 0.197647 0.675058 0.426310 0.087 Uiso 1 1 calc R U . . .
C0CN C 0.3182(9) 0.8054(4) 0.2867(3) 0.057(6) Uani 1 1 d . U . . .
H0CA H 0.291537 0.804233 0.282323 0.069 Uiso 1 1 calc R U . . .
H0CB H 0.335835 0.812172 0.278499 0.069 Uiso 1 1 calc R U . . .
C0CP C 0.2637(7) 0.6232(4) 0.3712(3) 0.047(5) Uani 1 1 d . U . . .
H0CP H 0.258745 0.604040 0.375374 0.056 Uiso 1 1 calc R U . . .
C0CS C 0.1728(9) 0.8491(5) 0.3843(3) 0.059(7) Uani 1 1 d . U . . .
C0CX C 0.4030(8) 0.7533(5) 0.3156(3) 0.051(6) Uani 1 1 d . U . . .
C0D1 C 0.2895(8) 0.6397(5) 0.3981(3) 0.053(6) Uani 1 1 d . U . . .
H0DC H 0.282264 0.621035 0.402157 0.064 Uiso 1 1 calc R U . . .
H0DD H 0.316132 0.644065 0.401829 0.064 Uiso 1 1 calc R U . . .
C0DO C 0.2843(8) 0.8380(5) 0.3055(3) 0.050(6) Uani 1 1 d . U . . .
C0DY C 0.2766(8) 0.6849(5) 0.4118(3) 0.052(6) Uani 1 1 d . U . . .
C0FH C 0.3080(8) 0.7555(5) 0.2917(3) 0.046(5) Uani 1 1 d . U . . .
C0FL C 0.2230(7) 0.8793(5) 0.3975(3) 0.047(5) Uani 1 1 d . U . . .
H0FL H 0.212793 0.897527 0.401536 0.056 Uiso 1 1 calc R U . . .
C0FR C 0.2281(8) 0.8813(6) 0.3436(3) 0.057(6) Uani 1 1 d . U . . .
C0GV C 0.3282(7) 0.8887(4) 0.3649(3) 0.042(5) Uani 1 1 d . U . . .
C0HC C 0.1950(7) 0.6417(4) 0.3805(3) 0.046(5) Uani 1 1 d . U . . .
H0HF H 0.169102 0.644182 0.375577 0.055 Uiso 1 1 calc R U . . .
H0HG H 0.194183 0.623598 0.386021 0.055 Uiso 1 1 calc R U . . .
C0HO C 0.3516(8) 0.6311(5) 0.3472(3) 0.054(6) Uani 1 1 d . U . . .
H0HO H 0.368846 0.615817 0.348818 0.065 Uiso 1 1 calc R U . . .
C0HZ C 0.2600(9) 0.6358(5) 0.3282(3) 0.063(7) Uani 1 1 d . U . . .
H0HH H 0.266898 0.616428 0.325300 0.076 Uiso 1 1 calc R U . . .
H0HI H 0.234696 0.640239 0.323248 0.076 Uiso 1 1 calc R U . . .
C0II C 0.4038(7) 0.7034(4) 0.3099(3) 0.043(5) Uani 1 1 d . U . . .
H0IC H 0.428084 0.703184 0.316110 0.051 Uiso 1 1 calc R U . . .
H0ID H 0.410460 0.695298 0.299759 0.051 Uiso 1 1 calc R U . . .
C0IL C 0.2217(8) 0.6578(6) 0.4062(4) 0.065(7) Uani 1 1 d . U . . .
H0IL H 0.214644 0.639510 0.411008 0.077 Uiso 1 1 calc R U . . .
C0JL C 0.2112(10) 0.8544(6) 0.4076(4) 0.069(8) Uani 1 1 d . U . . .
H0JL H 0.200124 0.861364 0.417521 0.082 Uiso 1 1 calc R U . . .
C0JZ C 0.1716(8) 0.6846(5) 0.3900(4) 0.059(6) Uani 1 1 d . U . . .
C0K2 C 0.2658(6) 0.9083(4) 0.3618(3) 0.042(5) Uani 1 1 d . U . . .
H0K2 H 0.260316 0.928258 0.364537 0.050 Uiso 1 1 calc R U . . .
C0K7 C 0.2532(9) 0.7184(5) 0.4311(3) 0.061(6) Uani 1 1 d . U . . .
H0KH H 0.281311 0.721189 0.433331 0.074 Uiso 1 1 calc R U . . .
H0KI H 0.240062 0.712336 0.440709 0.074 Uiso 1 1 calc R U . . .
C0MP C 0.1902(10) 0.7890(6) 0.4239(4) 0.077(8) Uani 1 1 d . U . . .
H0MP H 0.180110 0.799337 0.433073 0.093 Uiso 1 1 calc R U . . .
C05G C 0.3820(7) 0.8446(4) 0.3292(3) 0.039(5) Uani 1 1 d . U . . .
C05R C 0.3095(9) 0.7035(5) 0.2901(3) 0.061(7) Uani 1 1 d . U . . .
H05A H 0.281650 0.705617 0.287235 0.073 Uiso 1 1 calc R U . . .
H05B H 0.323657 0.695809 0.281150 0.073 Uiso 1 1 calc R U . . .
C05U C 0.3335(6) 0.8678(4) 0.3141(2) 0.036(5) Uani 1 1 d . U . . .
H05U H 0.337899 0.886384 0.309124 0.044 Uiso 1 1 calc R U . . .
C6AA C 0.1543(9) 0.7180(6) 0.4151(4) 0.075(8) Uani 1 1 d . U . . .
H6AA H 0.126806 0.718876 0.411609 0.090 Uiso 1 1 calc R U . . .
H6AB H 0.153914 0.712331 0.426046 0.090 Uiso 1 1 calc R U . . .
C06L C 0.4098(8) 0.8062(4) 0.3122(3) 0.056(6) Uani 1 1 d . U . . .
H06C H 0.425038 0.812547 0.303170 0.067 Uiso 1 1 calc R U . . .
H06D H 0.427525 0.802799 0.320969 0.067 Uiso 1 1 calc R U . . .
C06N C 0.3283(7) 0.6465(4) 0.3199(3) 0.042(5) Uani 1 1 d . U . . .
H06N H 0.329580 0.626878 0.315979 0.050 Uiso 1 1 calc R U . . .
C07L C 0.3268(7) 0.6452(4) 0.3727(3) 0.040(5) Uani 1 1 d . U . . .
C08G C 0.2838(7) 0.6224(4) 0.3549(3) 0.042(5) Uani 1 1 d . U . . .
H08G H 0.286903 0.602607 0.351419 0.050 Uiso 1 1 calc R U . . .
C08I C 0.3486(7) 0.6680(4) 0.3077(3) 0.044(5) Uani 1 1 d . U . . .
H08I H 0.361710 0.658305 0.298872 0.053 Uiso 1 1 calc R U . . .
C9 C 0.2927(8) 0.8997(5) 0.3890(3) 0.056(6) Uani 1 1 d . U . . .
H9A H 0.319087 0.897090 0.393478 0.067 Uiso 1 1 calc R U . . .
H9B H 0.283597 0.918823 0.391571 0.067 Uiso 1 1 calc R U . . .
C09B C 0.2216(7) 0.6451(4) 0.3548(3) 0.049(5) Uani 1 1 d . U . . .
C09G C 0.2657(7) 0.8837(5) 0.3197(3) 0.048(6) Uani 1 1 d . U . . .
H09B H 0.239495 0.878974 0.315662 0.058 Uiso 1 1 calc R U . . .
H09C H 0.274195 0.901459 0.314880 0.058 Uiso 1 1 calc R U . . .
C09W C 0.1526(9) 0.7695(6) 0.4051(4) 0.065(7) Uani 1 1 d . U . . .
C14 C 0.2834(10) 0.8530(6) 0.4049(3) 0.066(7) Uani 1 1 d . U . . .
C24 C 0.1970(9) 0.7563(6) 0.4270(4) 0.067(7) Uani 1 1 d . U . . .
H24 H 0.186692 0.751137 0.437405 0.080 Uiso 1 1 calc R U . . .
C36 C 0.2580(11) 0.7694(6) 0.4216(4) 0.068(8) Uani 1 1 d . U . . .
C50 C 0.2562(10) 0.8216(6) 0.4233(4) 0.071(8) Uani 1 1 d . U . . .
H50A H 0.246055 0.830433 0.432803 0.085 Uiso 1 1 calc R U . . .
H50B H 0.284723 0.818828 0.424622 0.085 Uiso 1 1 calc R U . . .
C068 C 0.3594(9) 0.8904(6) 0.3386(3) 0.064(7) Uani 1 1 d . U . . .
H06E H 0.360632 0.907457 0.332135 0.077 Uiso 1 1 calc R U . . .
H06F H 0.384259 0.888936 0.344332 0.077 Uiso 1 1 calc R U . . .
C087 C 0.3540(7) 0.8416(4) 0.3040(3) 0.045(5) Uani 1 1 d . U . . .
H087 H 0.370833 0.847700 0.295248 0.054 Uiso 1 1 calc R U . . .
O0CF O 0.3100(7) 0.4068(5) 0.2155(3) 0.086(7) Uani 1 1 d . U . . .
O00R O 0.1954(7) 0.6029(3) 0.2878(2) 0.067(5) Uani 1 1 d . U . . .
O00S O 0.1268(6) 0.5295(3) 0.28653(19) 0.055(5) Uani 1 1 d . U . . .
O00V O 0.3747(5) 0.5640(4) 0.28736(19) 0.055(4) Uani 1 1 d . U . . .
O00Z O 0.1970(5) 0.3885(3) 0.28705(19) 0.050(4) Uani 1 1 d . U . . .
O01O O 0.3003(8) 0.4029(4) 0.2874(3) 0.085(7) Uani 1 1 d . U . . .
C02X C 0.2379(6) 0.6440(4) 0.2306(2) 0.040(5) Uani 1 1 d . U . . .
H02A H 0.239628 0.637454 0.219789 0.048 Uiso 1 1 calc R U . . .
H02B H 0.232327 0.664378 0.230318 0.048 Uiso 1 1 calc R U . . .
O2X O 0.1935(5) 0.6014(4) 0.2158(2) 0.056(4) Uani 1 1 d . U . . .
O03D O 0.3019(6) 0.6138(4) 0.2167(2) 0.065(5) Uani 1 1 d . U . . .
O05S O 0.1195(5) 0.4474(4) 0.2149(2) 0.067(5) Uani 1 1 d . U . . .
O06T O 0.3785(7) 0.4757(5) 0.2159(2) 0.081(6) Uani 1 1 d . U . . .
O011 O 0.1250(6) 0.4450(4) 0.2871(2) 0.056(4) Uani 1 1 d . U . . .
O014 O 0.1980(6) 0.3934(4) 0.2163(2) 0.066(5) Uani 1 1 d . U . . .
O018 O 0.3027(5) 0.6185(3) 0.2879(2) 0.055(4) Uani 1 1 d . U . . .
O019 O 0.3726(5) 0.4775(3) 0.28667(18) 0.046(4) Uani 1 1 d . U . . .
O032 O 0.1202(6) 0.5346(4) 0.2164(2) 0.067(5) Uani 1 1 d . U . . .
O096 O 0.3792(6) 0.5613(4) 0.2151(2) 0.064(5) Uani 1 1 d . U . . .
N0BT N 0.0910(6) 0.4627(4) 0.2650(2) 0.043(4) Uani 1 1 d . U . . .
N0DS N 0.1082(7) 0.4179(5) 0.2658(3) 0.063(6) Uani 1 1 d . U . . .
N00Y N 0.1120(7) 0.5595(5) 0.2655(3) 0.054(5) Uani 1 1 d . U . . .
N01G N 0.3896(8) 0.4495(5) 0.2653(3) 0.070(7) Uani 1 1 d . U . . .
N01N N 0.0862(6) 0.4646(4) 0.2369(3) 0.050(5) Uani 1 1 d . U . . .
N01U N 0.4120(7) 0.5459(4) 0.2372(3) 0.055(5) Uani 1 1 d . U . . .
N01Y N 0.3896(7) 0.5903(5) 0.2362(3) 0.057(5) Uani 1 1 d . U . . .
N02G N 0.2051(6) 0.6296(4) 0.2382(2) 0.044(4) Uani 1 1 d . U . . .
N03H N 0.1072(7) 0.4194(4) 0.2366(3) 0.052(5) Uani 1 1 d . U . . .
N03Z N 0.3385(7) 0.6266(5) 0.2656(3) 0.064(6) Uani 1 1 d . U . . .
N04C N 0.2744(5) 0.6396(4) 0.2379(2) 0.043(4) Uani 1 1 d . U . . .
N04M N 0.1530(7) 0.6013(5) 0.2382(3) 0.060(6) Uani 1 1 d . U . . .
N05H N 0.2926(6) 0.3795(4) 0.2371(2) 0.045(5) Uani 1 1 d . U . . .
N05I N 0.2939(7) 0.3775(4) 0.2652(3) 0.055(5) Uani 1 1 d . U . . .
N05Q N 0.3436(8) 0.6265(5) 0.2373(3) 0.068(6) Uani 1 1 d . U . . .
N05V N 0.2069(6) 0.6296(4) 0.2661(2) 0.046(5) Uani 1 1 d . U . . .
N05Y N 0.0903(6) 0.5149(4) 0.2379(2) 0.052(5) Uani 1 1 d . U . . .
N05Z N 0.4096(6) 0.4938(4) 0.2653(2) 0.052(5) Uani 1 1 d . U . . .
N06B N 0.1571(6) 0.3812(4) 0.2372(3) 0.053(5) Uani 1 1 d . U . . .
N06Q N 0.2793(6) 0.6423(4) 0.2668(3) 0.052(5) Uani 1 1 d . U . . .
N06S N 0.3481(7) 0.4073(5) 0.2376(3) 0.066(6) Uani 1 1 d . U . . .
N07A N 0.3444(7) 0.4062(5) 0.2656(3) 0.062(6) Uani 1 1 d . U . . .
N07P N 0.1577(7) 0.3823(4) 0.2647(3) 0.055(5) Uani 1 1 d . U . . .
N08B N 0.3894(6) 0.5916(4) 0.2657(3) 0.048(5) Uani 1 1 d . U . . .
N08C N 0.3922(7) 0.4487(4) 0.2369(3) 0.053(5) Uani 1 1 d . U . . .
N08R N 0.2249(8) 0.3647(5) 0.2659(3) 0.069(7) Uani 1 1 d . U . . .
N09Z N 0.1524(6) 0.6021(4) 0.2658(2) 0.050(5) Uani 1 1 d . U . . .
N034 N 0.2244(6) 0.3702(4) 0.2364(2) 0.046(5) Uani 1 1 d . U . . .
N039 N 0.0908(6) 0.5154(4) 0.2661(2) 0.048(5) Uani 1 1 d . U . . .
N043 N 0.4112(6) 0.4947(4) 0.2371(2) 0.048(5) Uani 1 1 d . U . . .
N059 N 0.1106(6) 0.5616(4) 0.2375(2) 0.046(5) Uani 1 1 d . U . . .
N092 N 0.4097(6) 0.5457(4) 0.2653(2) 0.046(5) Uani 1 1 d . U . . .
C0AQ C 0.0732(7) 0.4905(5) 0.2308(3) 0.043(5) Uani 1 1 d . U . . .
H0AA H 0.044419 0.491584 0.231822 0.052 Uiso 1 1 calc R U . . .
H0AB H 0.079360 0.490867 0.219635 0.052 Uiso 1 1 calc R U . . .
C0BE C 0.0720(6) 0.5269(4) 0.2520(3) 0.041(5) Uani 1 1 d . U . . .
H0BE H 0.042793 0.526577 0.252137 0.050 Uiso 1 1 calc R U . . .
C0BQ C 0.3815(8) 0.4229(6) 0.2294(3) 0.059(7) Uani 1 1 d . U . . .
H0BA H 0.404745 0.410522 0.228959 0.071 Uiso 1 1 calc R U . . .
H0BB H 0.373466 0.426972 0.218702 0.071 Uiso 1 1 calc R U . . .
C0BW C 0.2056(7) 0.3560(4) 0.2503(4) 0.053(6) Uani 1 1 d . U . . .
H0BW H 0.208813 0.335367 0.249066 0.064 Uiso 1 1 calc R U . . .
C0CG C 0.3360(8) 0.6450(5) 0.2524(3) 0.057(6) Uani 1 1 d . U . . .
H0CG H 0.353564 0.661671 0.253127 0.068 Uiso 1 1 calc R U . . .
C0CV C 0.1605(8) 0.3624(6) 0.2515(4) 0.068(7) Uani 1 1 d . U . . .
H0CV H 0.142741 0.345770 0.251903 0.082 Uiso 1 1 calc R U . . .
C0D6 C 0.3124(10) 0.3976(6) 0.2736(4) 0.064(7) Uani 1 1 d . U . . .
C0DN C 0.1830(8) 0.6091(6) 0.2279(4) 0.060(7) Uani 1 1 d . U . . .
C0DW C 0.4240(8) 0.4823(5) 0.2512(3) 0.055(6) Uani 1 1 d . U . . .
H0DW H 0.453242 0.483289 0.251462 0.066 Uiso 1 1 calc R U . . .
C0E3 C 0.1063(9) 0.4443(6) 0.2280(3) 0.064(7) Uani 1 1 d . U . . .
C0EI C 0.3896(8) 0.5669(5) 0.2749(3) 0.047(6) Uani 1 1 d . U . . .
C0EM C 0.0749(7) 0.4880(4) 0.2732(3) 0.041(5) Uani 1 1 d . U . . .
H0EA H 0.082117 0.487076 0.284200 0.049 Uiso 1 1 calc R U . . .
H0EB H 0.045957 0.487812 0.272500 0.049 Uiso 1 1 calc R U . . .
C0EQ C 0.2896(8) 0.6530(5) 0.2522(3) 0.058(6) Uani 1 1 d . U . . .
H0EQ H 0.285942 0.673709 0.251844 0.070 Uiso 1 1 calc R U . . .
C0ES C 0.1075(8) 0.4423(5) 0.2742(3) 0.054(6) Uani 1 1 d . U . . .
C0ET C 0.1936(6) 0.3827(4) 0.2282(2) 0.035(4) Uani 1 1 d . U . . .
C0EW C 0.1857(7) 0.6354(5) 0.2516(3) 0.053(6) Uani 1 1 d . U . . .
H0EW H 0.178728 0.655759 0.251554 0.063 Uiso 1 1 calc R U . . .
C0FC C 0.0860(7) 0.4201(4) 0.2521(3) 0.044(5) Uani 1 1 d . U . . .
H0FC H 0.063227 0.406962 0.252216 0.052 Uiso 1 1 calc R U . . .
C0FE C 0.3055(6) 0.6238(4) 0.2290(2) 0.031(4) Uani 1 1 d . U . . .
C0GA C 0.1203(9) 0.5852(6) 0.2738(4) 0.070(8) Uani 1 1 d . U . . .
H0GA H 0.128564 0.580686 0.284424 0.084 Uiso 1 1 calc R U . . .
H0GB H 0.096170 0.596662 0.274427 0.084 Uiso 1 1 calc R U . . .
C0GL C 0.4125(9) 0.5884(6) 0.2521(3) 0.066(7) Uani 1 1 d . U . . .
H0GL H 0.434712 0.601973 0.252128 0.080 Uiso 1 1 calc R U . . .
C0H5 C 0.3165(7) 0.3714(4) 0.2511(3) 0.047(5) Uani 1 1 d . U . . .
H0H5 H 0.323861 0.351137 0.250690 0.057 Uiso 1 1 calc R U . . .
C0H8 C 0.3178(8) 0.3987(5) 0.2275(3) 0.053(6) Uani 1 1 d . U . . .
C0HN C 0.3934(10) 0.5618(6) 0.2285(4) 0.068(8) Uani 1 1 d . U . . .
C0HU C 0.3803(8) 0.4223(5) 0.2726(3) 0.057(7) Uani 1 1 d . U . . .
H0HA H 0.375198 0.425531 0.283639 0.068 Uiso 1 1 calc R U . . .
H0HB H 0.403645 0.410082 0.271822 0.068 Uiso 1 1 calc R U . . .
C0I1 C 0.1110(9) 0.5355(6) 0.2292(4) 0.062(7) Uani 1 1 d . U . . .
C0IW C 0.3897(7) 0.4749(5) 0.2286(3) 0.046(5) Uani 1 1 d . U . . .
C0J6 C 0.4262(7) 0.5194(5) 0.2733(3) 0.049(6) Uani 1 1 d . U . . .
H0JA H 0.455105 0.519300 0.272679 0.059 Uiso 1 1 calc R U . . .
H0JB H 0.418640 0.519302 0.284314 0.059 Uiso 1 1 calc R U . . .
C0JQ C 0.1235(8) 0.3920(6) 0.2301(3) 0.062(7) Uani 1 1 d . U . . .
H0JC H 0.102648 0.377674 0.230638 0.075 Uiso 1 1 calc R U . . .
H0JD H 0.129468 0.395025 0.219055 0.075 Uiso 1 1 calc R U . . .
C0K4 C 0.3752(8) 0.6183(5) 0.2304(3) 0.054(6) Uani 1 1 d . U . . .
H0KA H 0.395918 0.632414 0.231968 0.065 Uiso 1 1 calc R U . . .
H0KB H 0.369997 0.616902 0.219253 0.065 Uiso 1 1 calc R U . . .
C0LJ C 0.1497(7) 0.6195(5) 0.2521(3) 0.055(6) Uani 1 1 d . U . . .
H0LJ H 0.125834 0.631632 0.251937 0.066 Uiso 1 1 calc R U . . .
C0LT C 0.3503(8) 0.3886(5) 0.2506(4) 0.058(6) Uani 1 1 d . U . . .
H0LT H 0.375144 0.377544 0.250711 0.070 Uiso 1 1 calc R U . . .
C01W C 0.1125(8) 0.5337(5) 0.2737(3) 0.052(6) Uani 1 1 d . U . . .
C02J C 0.2618(6) 0.3615(4) 0.2303(2) 0.041(5) Uani 1 1 d . U . . .
H02C H 0.261914 0.363333 0.218994 0.050 Uiso 1 1 calc R U . . .
H02D H 0.266781 0.341706 0.232986 0.050 Uiso 1 1 calc R U . . .
C03X C 0.1219(8) 0.3905(6) 0.2712(3) 0.056(7) Uani 1 1 d . U . . .
H03A H 0.124767 0.391193 0.282556 0.068 Uiso 1 1 calc R U . . .
H03B H 0.101787 0.376254 0.268810 0.068 Uiso 1 1 calc R U . . .
C06W C 0.0895(8) 0.5548(5) 0.2520(3) 0.058(7) Uani 1 1 d . U . . .
H06W H 0.067088 0.568253 0.252580 0.070 Uiso 1 1 calc R U . . .
C07D C 0.1871(9) 0.6105(5) 0.2743(3) 0.056(6) Uani 1 1 d . U . . .
C08F C 0.4125(7) 0.4517(4) 0.2509(3) 0.043(5) Uani 1 1 d . U . . .
H08F H 0.436108 0.439326 0.251244 0.052 Uiso 1 1 calc R U . . .
C08X C 0.1213(7) 0.5866(5) 0.2300(3) 0.053(6) Uani 1 1 d . U . . .
H08A H 0.098244 0.599060 0.229314 0.064 Uiso 1 1 calc R U . . .
H08B H 0.130000 0.582282 0.219413 0.064 Uiso 1 1 calc R U . . .
C09A C 0.4278(6) 0.5592(4) 0.2518(3) 0.037(4) Uani 1 1 d . U . . .
H09A H 0.457014 0.558625 0.252198 0.045 Uiso 1 1 calc R U . . .
C037 C 0.3922(7) 0.4734(5) 0.2734(3) 0.048(6) Uani 1 1 d . U . . .
C55 C 0.3773(10) 0.6178(6) 0.2715(4) 0.077(9) Uani 1 1 d . U . . .
H55A H 0.396867 0.632187 0.268591 0.092 Uiso 1 1 calc R U . . .
H55B H 0.376341 0.616896 0.282819 0.092 Uiso 1 1 calc R U . . .
C61 C 0.3057(10) 0.6287(6) 0.2757(4) 0.064(8) Uani 1 1 d . U . . .
C70 C 0.1933(10) 0.3799(6) 0.2732(4) 0.070(8) Uani 1 1 d . U . . .
C073 C 0.4265(7) 0.5195(5) 0.2305(3) 0.049(6) Uani 1 1 d . U . . .
H07A H 0.420288 0.519503 0.219366 0.059 Uiso 1 1 calc R U . . .
H07B H 0.455339 0.519087 0.231484 0.059 Uiso 1 1 calc R U . . .
C094 C 0.0727(7) 0.4505(4) 0.2517(3) 0.047(5) Uani 1 1 d . U . . .
H094 H 0.043541 0.451663 0.252630 0.057 Uiso 1 1 calc R U . . .
O00D O 0.4542(4) 0.7931(2) 0.58371(13) 0.021(2) Uiso 1 1 d . . . . .
O00E O -0.2054(4) 0.5460(3) 0.33374(14) 0.034(3) Uani 1 1 d . U . . .
O0EK O 0.4202(10) 0.6879(5) 0.5626(3) 0.101(8) Uani 1 1 d G U . . .
H0EL H 0.414386 0.702419 0.568205 0.152 Uiso 1 1 d G U . . .
H0EM H 0.440085 0.691894 0.556820 0.152 Uiso 1 1 d G U . . .
O00F O 0.3959(5) 0.5978(3) 0.3726(2) 0.047(4) Uani 1 1 d . U . . .
O00I O 0.3926(6) 0.3758(3) 0.3781(2) 0.061(5) Uani 1 1 d . U . . .
O00Q O 0.3446(5) 0.4138(3) 0.4104(2) 0.054(4) Uani 1 1 d . U . . .
O01P O 0.3334(6) 0.4992(4) 0.4214(2) 0.069(5) Uani 1 1 d . U . . .
O2AA O 0.6015(5) 0.5609(3) 0.3675(3) 0.078(6) Uani 1 1 d . U . . .
O02I O 0.3413(5) 0.5766(4) 0.4109(2) 0.066(5) Uani 1 1 d . U . . .
O03B O 0.4396(7) 0.5621(4) 0.3373(2) 0.074(6) Uani 1 1 d . U . . .
O04T O 0.5988(7) 0.4114(5) 0.3749(3) 0.086(7) Uani 1 1 d . U . . .
O05F O 0.5539(6) 0.3860(4) 0.4106(2) 0.076(6) Uani 1 1 d . U . . .
O6X O 0.5038(6) 0.4236(3) 0.4462(2) 0.062(5) Uani 1 1 d . U . . .
O08S O 0.5064(6) 0.5674(3) 0.4420(3) 0.072(5) Uani 1 1 d . U . . .
O08Z O 0.4567(7) 0.4863(4) 0.3275(3) 0.089(7) Uani 1 1 d . U . . .
O021 O 0.4847(6) 0.4993(4) 0.4601(2) 0.068(5) Uani 1 1 d . U . . .
O31 O 0.4339(7) 0.4064(5) 0.3444(3) 0.098(8) Uani 1 1 d . U . . .
O054 O 0.6223(6) 0.4893(4) 0.3560(3) 0.086(6) Uani 1 1 d . U . . .
O063 O 0.5560(6) 0.5945(4) 0.4044(3) 0.077(6) Uani 1 1 d . U . . .
N0A1 N 0.4946(8) 0.6181(4) 0.4072(3) 0.063(6) Uani 1 1 d . U . . .
N0BA N 0.4637(6) 0.5976(4) 0.4292(3) 0.053(5) Uani 1 1 d . U . . .
N0CU N 0.5211(7) 0.3598(5) 0.3905(3) 0.065(6) Uani 1 1 d . U . . .
N0CZ N 0.3616(7) 0.4764(4) 0.4414(3) 0.061(6) Uani 1 1 d . U . . .
N0DP N 0.5789(9) 0.5067(5) 0.3347(4) 0.084(8) Uani 1 1 d . U . . .
N0G4 N 0.4874(7) 0.5930(4) 0.3473(3) 0.061(6) Uani 1 1 d . U . . .
N0GG N 0.5711(9) 0.5563(6) 0.3415(4) 0.091(8) Uani 1 1 d . U . . .
N0I3 N 0.4214(7) 0.5225(4) 0.4583(3) 0.058(5) Uani 1 1 d . U . . .
N0IE N 0.5240(7) 0.6117(4) 0.3817(3) 0.062(6) Uani 1 1 d . U . . .
N00J N 0.4607(7) 0.3915(5) 0.4347(3) 0.061(6) Uani 1 1 d . U . . .
N01J N 0.3621(6) 0.5215(3) 0.4428(3) 0.049(5) Uani 1 1 d . U . . .
N01L N 0.4262(6) 0.3605(4) 0.4003(2) 0.048(5) Uani 1 1 d . U . . .
N02H N 0.4262(6) 0.4751(4) 0.4564(3) 0.057(5) Uani 1 1 d . U . . .
N04K N 0.3760(6) 0.5701(4) 0.4341(3) 0.052(5) Uani 1 1 d . U . . .
N04R N 0.5512(7) 0.5915(5) 0.3593(3) 0.071(6) Uani 1 1 d . U . . .
N04W N 0.3951(6) 0.3865(4) 0.4204(2) 0.047(5) Uani 1 1 d . U . . .
N05E N 0.4588(5) 0.6149(4) 0.3694(2) 0.043(4) Uani 1 1 d . U . . .
N05P N 0.5087(7) 0.5555(4) 0.3327(3) 0.067(6) Uani 1 1 d . U . . .
N07V N 0.4390(6) 0.4266(4) 0.4490(3) 0.056(5) Uani 1 1 d . U . . .
N08O N 0.5688(7) 0.4162(5) 0.3504(3) 0.066(6) Uani 1 1 d . U . . .
N08Y N 0.4906(7) 0.3667(5) 0.4134(3) 0.070(6) Uani 1 1 d . U . . .
N09R N 0.3768(6) 0.4267(4) 0.4335(2) 0.050(5) Uani 1 1 d . U . . .
N35 N 0.5008(9) 0.4119(5) 0.3389(3) 0.074(6) Uani 1 1 d . U . . .
N040 N 0.5793(7) 0.4613(4) 0.3393(3) 0.060(6) Uani 1 1 d . U . . .
N041 N 0.4319(6) 0.6169(4) 0.3928(3) 0.049(5) Uani 1 1 d . U . . .
N046 N 0.3974(6) 0.6035(4) 0.4178(3) 0.055(5) Uani 1 1 d . U . . .
N056 N 0.4362(7) 0.5717(4) 0.4486(3) 0.064(6) Uani 1 1 d . U . . .
N62 N 0.5522(7) 0.3801(4) 0.3675(2) 0.054(5) Uani 1 1 d . U . . .
N071 N 0.5130(7) 0.4601(4) 0.3287(3) 0.061(6) Uani 1 1 d . U . . .
N082 N 0.5157(7) 0.5072(5) 0.3247(3) 0.069(7) Uani 1 1 d . U . . .
N090 N 0.4848(8) 0.3780(5) 0.3536(3) 0.069(6) Uani 1 1 d . U . . .
C0A7 C 0.4963(11) 0.4327(6) 0.3263(3) 0.075(8) Uani 1 1 d . U . . .
H0AG H 0.508189 0.424643 0.316916 0.090 Uiso 1 1 calc R U . . .
H0AH H 0.467982 0.434985 0.324251 0.090 Uiso 1 1 calc R U . . .
C0AO C 0.4608(8) 0.6137(5) 0.3540(3) 0.057(6) Uani 1 1 d . U . . .
H0AI H 0.468724 0.632377 0.350218 0.068 Uiso 1 1 calc R U . . .
H0AJ H 0.434210 0.609954 0.350041 0.068 Uiso 1 1 calc R U . . .
C0B3 C 0.4523(10) 0.4991(5) 0.4590(3) 0.065(7) Uani 1 1 d . U . . .
C3BA C 0.5528(8) 0.4668(5) 0.3255(3) 0.059(7) Uani 1 1 d . U . . .
H3BA H 0.562113 0.455693 0.316478 0.071 Uiso 1 1 calc R U . . .
N0BM N 0.4603(6) 0.3583(4) 0.3770(3) 0.056(5) Uani 1 1 d . U . . .
C0CA C 0.4739(9) 0.4143(6) 0.4430(3) 0.060(7) Uani 1 1 d . U . . .
C0CC C 0.5266(9) 0.3719(6) 0.4059(4) 0.062(7) Uani 1 1 d . U . . .
C0CQ C 0.3829(6) 0.4819(4) 0.4564(2) 0.031(4) Uani 1 1 d . U . . .
H0CQ H 0.368(6) 0.490(5) 0.457(3) 0.037 Uiso 1 1 d . U . . .
C0CW C 0.4193(7) 0.3864(5) 0.4359(3) 0.045(5) Uani 1 1 d . U . . .
H0CW H 0.414277 0.368785 0.441825 0.054 Uiso 1 1 calc R U . . .
C0DL C 0.5602(10) 0.6120(6) 0.3738(4) 0.078(9) Uani 1 1 d . U . . .
H0DE H 0.581536 0.604527 0.380342 0.094 Uiso 1 1 calc R U . . .
H0DF H 0.567136 0.631150 0.370418 0.094 Uiso 1 1 calc R U . . .
C0EC C 0.5963(8) 0.4340(5) 0.3432(3) 0.060(6) Uani 1 1 d . U . . .
H0EC H 0.605993 0.424931 0.333666 0.071 Uiso 1 1 calc R U . . .
H0ED H 0.618927 0.436780 0.350113 0.071 Uiso 1 1 calc R U . . .
C0EH C 0.4383(11) 0.4457(6) 0.4621(4) 0.086(10) Uani 1 1 d . U . . .
H0EE H 0.464495 0.446571 0.466910 0.103 Uiso 1 1 calc R U . . .
H0EF H 0.419415 0.438951 0.469889 0.103 Uiso 1 1 calc R U . . .
C0EL C 0.3702(9) 0.4090(5) 0.4210(3) 0.061(7) Uani 1 1 d . U . . .
C0ER C 0.4970(11) 0.6173(7) 0.4231(4) 0.088(9) Uani 1 1 d . U . . .
H0EG H 0.493683 0.636353 0.427339 0.105 Uiso 1 1 calc R U . . .
H0EH H 0.522852 0.610088 0.426268 0.105 Uiso 1 1 calc R U . . .
C0EU C 0.4699(8) 0.6326(5) 0.3967(3) 0.058(7) Uani 1 1 d . U . . .
H0EU H 0.465110 0.652470 0.399742 0.069 Uiso 1 1 calc R U . . .
C0EV C 0.5094(12) 0.5366(7) 0.3209(4) 0.094(10) Uani 1 1 d . U . . .
H0EI H 0.530244 0.542319 0.313639 0.113 Uiso 1 1 calc R U . . .
H0EJ H 0.484223 0.538004 0.315291 0.113 Uiso 1 1 calc R U . . .
C0F8 C 0.4859(8) 0.6299(6) 0.3801(4) 0.066(7) Uani 1 1 d . U . . .
H0F8 H 0.492526 0.648793 0.375847 0.079 Uiso 1 1 calc R U . . .
C0FK C 0.5963(8) 0.4868(5) 0.3447(3) 0.057(6) Uani 1 1 d . U . . .
C0FT C 0.4722(8) 0.5785(5) 0.4409(4) 0.058(7) Uani 1 1 d . U . . .
C0FU C 0.4032(7) 0.5860(4) 0.4434(3) 0.047(5) Uani 1 1 d . U . . .
H0FU H 0.389362 0.595430 0.452109 0.057 Uiso 1 1 calc R U . . .
C0FX C 0.5298(8) 0.5976(5) 0.3464(4) 0.061(7) Uani 1 1 d . U . . .
H0FX H 0.536141 0.616576 0.342284 0.073 Uiso 1 1 calc R U . . .
C0FZ C 0.4715(8) 0.5693(5) 0.3383(3) 0.054(6) Uani 1 1 d . U . . .
C0GF C 0.4890(10) 0.3694(6) 0.4304(3) 0.073(8) Uani 1 1 d . U . . .
H0GF H 0.515239 0.374141 0.434394 0.087 Uiso 1 1 calc R U . . .
H0GG H 0.480869 0.351332 0.434974 0.087 Uiso 1 1 calc R U . . .
C0H1 C 0.4921(11) 0.4849(6) 0.3270(4) 0.075(8) Uani 1 1 d . U . . .
C0HX C 0.4345(8) 0.5497(4) 0.4610(3) 0.050(6) Uani 1 1 d . U . . .
H0HJ H 0.461191 0.548110 0.465312 0.060 Uiso 1 1 calc R U . . .
H0HK H 0.417832 0.557430 0.469337 0.060 Uiso 1 1 calc R U . . .
C0J1 C 0.5423(7) 0.5733(5) 0.3346(3) 0.053(6) Uani 1 1 d . U . . .
H0J1 H 0.551352 0.581149 0.324504 0.063 Uiso 1 1 calc R U . . .
C0JU C 0.5293(8) 0.6076(5) 0.3997(4) 0.058(7) Uani 1 1 d . U . . .
C0KR C 0.3489(8) 0.4471(5) 0.4387(3) 0.060(7) Uani 1 1 d . U . . .
H0KJ H 0.337467 0.440043 0.448373 0.072 Uiso 1 1 calc R U . . .
H0KK H 0.327511 0.447705 0.431014 0.072 Uiso 1 1 calc R U . . .
C0KW C 0.3937(7) 0.3621(4) 0.4109(3) 0.049(6) Uani 1 1 d . U . . .
H0KL H 0.368920 0.362092 0.405033 0.059 Uiso 1 1 calc R U . . .
H0KM H 0.393783 0.345210 0.417553 0.059 Uiso 1 1 calc R U . . .
C0LH C 0.6004(9) 0.5369(5) 0.3378(4) 0.074(8) Uani 1 1 d . U . . .
H0LA H 0.619393 0.535302 0.346344 0.088 Uiso 1 1 calc R U . . .
H0LB H 0.614672 0.542996 0.328458 0.088 Uiso 1 1 calc R U . . .
C0LW C 0.5532(7) 0.3595(5) 0.3792(3) 0.045(5) Uani 1 1 d . U . . .
H0LC H 0.578167 0.361470 0.384821 0.054 Uiso 1 1 calc R U . . .
H0LD H 0.553399 0.340921 0.374165 0.054 Uiso 1 1 calc R U . . .
C02D C 0.4212(8) 0.3659(4) 0.3845(3) 0.046(5) Uani 1 1 d . U . . .
C5 C 0.4615(9) 0.3557(6) 0.3606(3) 0.073(8) Uani 1 1 d . U . . .
H5A H 0.434568 0.356392 0.356516 0.087 Uiso 1 1 calc R U . . .
H5B H 0.472935 0.337337 0.357856 0.087 Uiso 1 1 calc R U . . .
C6 C 0.4720(11) 0.3967(7) 0.3465(4) 0.078(9) Uani 1 1 d . U . . .
C06P C 0.3448(8) 0.5516(5) 0.4408(4) 0.061(7) Uani 1 1 d . U . . .
H06G H 0.321889 0.551000 0.433852 0.073 Uiso 1 1 calc R U . . .
H06I H 0.336226 0.559008 0.450866 0.073 Uiso 1 1 calc R U . . .
C06Z C 0.3685(8) 0.5812(5) 0.4200(3) 0.056(7) Uani 1 1 d . U . . .
C7 C 0.5591(11) 0.4988(7) 0.3224(4) 0.092(10) Uani 1 1 d . U . . .
H7 H 0.570972 0.503825 0.312285 0.110 Uiso 1 1 calc R U . . .
C07M C 0.3964(7) 0.6227(5) 0.4039(3) 0.053(6) Uani 1 1 d . U . . .
H07C H 0.397380 0.642416 0.407411 0.064 Uiso 1 1 calc R U . . .
H07D H 0.371601 0.619896 0.398291 0.064 Uiso 1 1 calc R U . . .
C07U C 0.3511(9) 0.4988(6) 0.4341(3) 0.066(7) Uani 1 1 d . U . . .
C08E C 0.5400(8) 0.3990(5) 0.3414(3) 0.055(6) Uani 1 1 d . U . . .
H08H H 0.551473 0.391161 0.331748 0.066 Uiso 1 1 calc R U . . .
C09X C 0.5719(10) 0.4006(7) 0.3650(4) 0.074(9) Uani 1 1 d . U . . .
C35 C 0.4198(9) 0.6088(6) 0.4314(3) 0.065(7) Uani 1 1 d . U . . .
H35 H 0.418240 0.628495 0.435211 0.079 Uiso 1 1 calc R U . . .
C41 C 0.4005(8) 0.4119(5) 0.4442(3) 0.050(6) Uani 1 1 d . U . . .
H41 H 0.385028 0.405916 0.453422 0.060 Uiso 1 1 calc R U . . .
C43 C 0.5796(8) 0.5683(6) 0.3557(4) 0.062(7) Uani 1 1 d . U . . .
C62 C 0.4664(7) 0.3468(5) 0.4039(3) 0.055(6) Uani 1 1 d . U . . .
H62 H 0.457(7) 0.326(5) 0.407(3) 0.066 Uiso 1 1 d . U . . .
C065 C 0.4260(6) 0.6095(3) 0.3787(3) 0.036(5) Uani 1 1 d . U . . .
C75 C 0.5223(11) 0.3738(7) 0.3533(4) 0.076(9) Uani 1 1 d . U . . .
H75 H 0.527921 0.354958 0.348825 0.092 Uiso 1 1 calc R U . . .
O0FP O 0.5083(8) 0.7731(5) 0.3363(3) 0.103(7) Uani 1 1 d . U . . .
H0FP H 0.515768 0.758240 0.332099 0.155 Uiso 1 1 calc R U . . .
C0MH C 0.5270(7) 0.7764(6) 0.3499(3) 0.063(7) Uani 1 1 d . U . . .
H0ML H 0.554152 0.770100 0.348876 0.094 Uiso 1 1 calc R U . . .
H0MM H 0.513765 0.765318 0.357784 0.094 Uiso 1 1 calc R U . . .
H0MN H 0.526612 0.796207 0.352801 0.094 Uiso 1 1 calc R U . . .
O0GK O 0.5862(10) 0.8215(5) 0.2695(4) 0.142(11) Uani 1 1 d . U . . .
O0GN O 0.4761(7) 0.7255(5) 0.3498(3) 0.089(6) Uani 1 1 d . U . . .
H0GP H 0.476536 0.708295 0.351617 0.133 Uiso 1 1 calc R U . . .
C0M9 C 0.4903(9) 0.7303(6) 0.3355(4) 0.079(8) Uani 1 1 d . U . . .
O0IS O 0.6390(6) 0.6008(5) 0.5928(3) 0.104(7) Uani 1 1 d G U . . .
H0IM H 0.627616 0.607692 0.600893 0.156 Uiso 1 1 d G U . . .
H0IN H 0.638558 0.582816 0.594317 0.156 Uiso 1 1 d G U . . .
O00K O 0.3834(5) 0.5864(5) 0.3170(2) 0.064(5) Uani 1 1 d G U . . .
H00A H 0.408132 0.586109 0.319137 0.096 Uiso 1 1 d G U . . .
H00B H 0.382053 0.594508 0.308068 0.096 Uiso 1 1 d G U . . .
O0K3 O 0.6799(6) 0.5416(6) 0.3727(4) 0.108(8) Uani 1 1 d G U . . .
H0KV H 0.680375 0.536226 0.382253 0.162 Uiso 1 1 d G U . . .
H0KW H 0.659520 0.552016 0.371176 0.162 Uiso 1 1 d G U . . .
O0KG O 0.3797(7) 0.4652(7) 0.3196(3) 0.103(7) Uani 1 1 d G U . . .
H0KX H 0.387260 0.480157 0.324440 0.155 Uiso 1 1 d G U . . .
H0K H 0.386954 0.450527 0.324673 0.155 Uiso 1 1 d G U . . .
O0KL O 0.4169(10) 0.6884(6) 0.2695(4) 0.145(11) Uani 1 1 d . U . . .
O0L5 O 0.3636(7) 0.8979(6) 0.5930(4) 0.107(8) Uani 1 1 d G U . . .
H0LP H 0.340989 0.905888 0.594235 0.161 Uiso 1 1 d G U . . .
H0LQ H 0.363608 0.892636 0.583434 0.161 Uiso 1 1 d G U . . .
O0LF O -0.1778(8) 0.4624(6) 0.3735(4) 0.111(8) Uani 1 1 d G U . . .
H0LR H -0.164466 0.448328 0.377051 0.166 Uiso 1 1 d G U . . .
H0LS H -0.174838 0.463456 0.363670 0.166 Uiso 1 1 d G U . . .
O00M O 0.2925(6) 0.4599(4) 0.1658(2) 0.068(6) Uani 1 1 d . U . . .
O0MY O 0.1280(13) 0.7884(10) 0.3638(5) 0.164(13) Uani 1 1 d G U . . .
H0MO H 0.127913 0.786887 0.373704 0.246 Uiso 1 1 d G U . . .
H0MR H 0.104339 0.786875 0.360307 0.246 Uiso 1 1 d G U . . .
O0N1 O 0.1210(7) 0.5387(8) 0.3196(3) 0.112(8) Uani 1 1 d G U . . .
H0NB H 0.107520 0.523398 0.318981 0.169 Uiso 1 1 d G U . . .
H0NC H 0.105980 0.552927 0.317677 0.169 Uiso 1 1 d G U . . .
O0N4 O 0.2696(12) 0.5244(10) 0.4079(6) 0.177(14) Uani 1 1 d G U . . .
H0ND H 0.260598 0.526122 0.417168 0.265 Uiso 1 1 d G U . . .
H0NE H 0.248887 0.523051 0.402183 0.265 Uiso 1 1 d G U . . .
O0NB O 0.2344(13) 0.4759(8) 0.4070(5) 0.163(13) Uani 1 1 d G U . . .
H0NF H 0.232609 0.471207 0.416576 0.245 Uiso 1 1 d G U . . .
H0NG H 0.248376 0.491066 0.407029 0.245 Uiso 1 1 d G U . . .
O0NM O 0.8753(15) 0.7124(10) 0.3625(4) 0.171(14) Uani 1 1 d G U . . .
H0NH H 0.856795 0.713659 0.369299 0.257 Uiso 1 1 d G U . . .
H0NI H 0.895352 0.706344 0.367610 0.257 Uiso 1 1 d G U . . .
O00O O 0.1175(6) 0.4227(4) 0.3170(3) 0.065(5) Uani 1 1 d G U . . .
H00C H 0.114421 0.437801 0.322414 0.097 Uiso 1 1 d G U . . .
H00D H 0.094041 0.418105 0.314205 0.097 Uiso 1 1 d G U . . .
O00P O 0.4884(6) 0.8295(4) 0.3453(2) 0.063(5) Uani 1 1 d G U . . .
H00E H 0.496650 0.825210 0.336137 0.094 Uiso 1 1 d G U . . .
H00F H 0.463080 0.828521 0.344583 0.094 Uiso 1 1 d G U . . .
O00W O 0.5123(5) 0.6754(3) 0.3455(2) 0.051(4) Uani 1 1 d G U . . .
H00G H 0.507418 0.689512 0.339498 0.077 Uiso 1 1 d G U . . .
H00H H 0.526208 0.664162 0.339929 0.077 Uiso 1 1 d G U . . .
O00X O 0.5013(5) 0.7533(3) 0.29480(18) 0.052(4) Uani 1 1 d . U . . .
O01F O 0.4381(6) 0.6256(4) 0.3062(2) 0.068(5) Uani 1 1 d G U . . .
H01A H 0.445252 0.622142 0.315567 0.102 Uiso 1 1 d G U . . .
H01B H 0.421678 0.612344 0.303996 0.102 Uiso 1 1 d G U . . .
O01M O 0.6247(6) 0.7220(4) 0.4626(2) 0.068(5) Uani 1 1 d . U . . .
O02T O 0.6283(5) 0.8080(3) 0.4626(2) 0.058(5) Uani 1 1 d . U . . .
O03A O 0.3727(6) 0.6930(4) 0.4628(2) 0.070(5) Uani 1 1 d . U . . .
O03C O 0.4513(6) 0.6345(4) 0.4624(2) 0.070(5) Uani 1 1 d . U . . .
O03F O 0.5522(5) 0.8659(4) 0.4615(2) 0.066(5) Uani 1 1 d . U . . .
O03I O 0.5570(7) 0.6552(5) 0.5349(3) 0.093(7) Uani 1 1 d . U . . .
O03N O 0.4446(8) 0.8441(6) 0.5341(3) 0.102(8) Uani 1 1 d . U . . .
O03P O 0.6272(6) 0.7235(4) 0.5353(2) 0.064(5) Uani 1 1 d . U . . .
O3X O 0.6292(8) 0.8076(5) 0.5341(2) 0.092(7) Uani 1 1 d . U . . .
O04D O 0.5565(5) 0.6512(4) 0.4632(2) 0.065(5) Uani 1 1 d . U . . .
O04U O 0.4446(6) 0.8489(4) 0.4620(2) 0.066(5) Uani 1 1 d . U . . .
O23 O 0.3746(7) 0.6913(5) 0.5348(3) 0.091(7) Uani 1 1 d . U . . .
O025 O 0.3774(7) 0.7789(4) 0.4625(2) 0.080(6) Uani 1 1 d . U . . .
O048 O 0.3744(7) 0.7778(5) 0.5348(2) 0.081(6) Uani 1 1 d . U . . .
N0A0 N 0.4011(7) 0.8481(5) 0.5138(3) 0.061(6) Uani 1 1 d . U . . .
N0AM N 0.6617(7) 0.7908(4) 0.5128(2) 0.053(5) Uani 1 1 d . U . . .
N0AT N 0.3607(7) 0.6641(5) 0.5120(3) 0.062(6) Uani 1 1 d . U . . .
N0AV N 0.6416(6) 0.8357(5) 0.5122(3) 0.055(5) Uani 1 1 d . U . . .
N0B8 N 0.4696(8) 0.6170(6) 0.5141(3) 0.092(9) Uani 1 1 d . U . . .
N0B9 N 0.4577(7) 0.8766(4) 0.4849(3) 0.058(6) Uani 1 1 d . U . . .
N0BO N 0.5304(9) 0.8836(6) 0.5134(3) 0.103(10) Uani 1 1 d . U . . .
N0CT N 0.6007(7) 0.6523(5) 0.5142(3) 0.062(6) Uani 1 1 d . U . . .
N0EA N 0.4118(7) 0.6275(5) 0.5138(3) 0.062(6) Uani 1 1 d . U . . .
N0FO N 0.5913(7) 0.8740(5) 0.5125(3) 0.069(6) Uani 1 1 d . U . . .
N0GX N 0.6373(6) 0.6953(4) 0.4846(2) 0.045(5) Uani 1 1 d . U . . .
N0IG N 0.3634(7) 0.8063(4) 0.4841(3) 0.059(6) Uani 1 1 d . U . . .
N01V N 0.3383(7) 0.7102(5) 0.4837(3) 0.063(6) Uani 1 1 d . U . . .
N02M N 0.3610(7) 0.6638(4) 0.4847(3) 0.055(5) Uani 1 1 d . U . . .
N02Z N 0.6400(7) 0.8362(4) 0.4847(3) 0.053(5) Uani 1 1 d . U . . .
N03Y N 0.5291(6) 0.8868(4) 0.4842(3) 0.054(5) Uani 1 1 d . U . . .
N04H N 0.6607(5) 0.7396(4) 0.4839(2) 0.048(5) Uani 1 1 d . U . . .
N04I N 0.3413(7) 0.7603(5) 0.4837(3) 0.056(5) Uani 1 1 d . U . . .
N05T N 0.4101(8) 0.6256(5) 0.4846(3) 0.070(7) Uani 1 1 d . U . . .
N06E N 0.5965(7) 0.6534(5) 0.4847(3) 0.062(6) Uani 1 1 d . U . . .
N06U N 0.4060(8) 0.8463(5) 0.4839(3) 0.075(7) Uani 1 1 d . U . . .
N09F N 0.5442(8) 0.6253(5) 0.5142(3) 0.072(7) Uani 1 1 d . U . . .
N09I N 0.3396(7) 0.7092(5) 0.5127(3) 0.056(5) Uani 1 1 d . U . . .
N013 N 0.6600(6) 0.7908(4) 0.4837(2) 0.052(5) Uani 1 1 d . U . . .
N051 N 0.4740(7) 0.6119(4) 0.4852(3) 0.056(5) Uani 1 1 d . U . . .
N053 N 0.6400(6) 0.6945(4) 0.5127(3) 0.056(5) Uani 1 1 d . U . . .
N057 N 0.5924(7) 0.8749(5) 0.4837(3) 0.058(5) Uani 1 1 d . U . . .
N069 N 0.6617(7) 0.7389(5) 0.5128(3) 0.059(6) Uani 1 1 d . U . . .
N074 N 0.3621(8) 0.8073(5) 0.5124(3) 0.073(7) Uani 1 1 d . U . . .
N076 N 0.5438(7) 0.6233(4) 0.4856(3) 0.059(6) Uani 1 1 d . U . . .
N077 N 0.3408(7) 0.7613(5) 0.5124(3) 0.062(6) Uani 1 1 d . U . . .
N083 N 0.4572(8) 0.8747(5) 0.5129(3) 0.077(7) Uani 1 1 d . U . . .
C0AB C 0.3369(8) 0.6667(5) 0.4990(3) 0.056(6) Uani 1 1 d . U . . .
H0AL H 0.314117 0.653566 0.499199 0.067 Uiso 1 1 calc R U . . .
C0AF C 0.5116(6) 0.6064(4) 0.4787(2) 0.039(5) Uani 1 1 d . U . . .
H0AM H 0.510533 0.610192 0.467485 0.047 Uiso 1 1 calc R U . . .
H0AN H 0.517748 0.586260 0.480004 0.047 Uiso 1 1 calc R U . . .
C0AW C 0.4384(8) 0.8848(6) 0.4985(4) 0.069(7) Uani 1 1 d . U . . .
H0AW H 0.432044 0.905220 0.498747 0.083 Uiso 1 1 calc R U . . .
C0B2 C 0.3576(9) 0.7832(6) 0.5216(3) 0.059(7) Uani 1 1 d . U . . .
C0BI C 0.6798(9) 0.7288(5) 0.4985(3) 0.062(7) Uani 1 1 d . U . . .
H0BI H 0.708922 0.730837 0.498405 0.075 Uiso 1 1 calc R U . . .
C0BK C 0.3231(8) 0.7721(5) 0.4975(3) 0.058(7) Uani 1 1 d . U . . .
H0BK H 0.293994 0.769807 0.497353 0.070 Uiso 1 1 calc R U . . .
C0D3 C 0.5643(8) 0.6430(5) 0.4759(3) 0.053(6) Uani 1 1 d . U . . .
C0D7 C 0.6050(9) 0.6367(5) 0.4988(4) 0.064(7) Uani 1 1 d . U . . .
H0D7 H 0.629870 0.625847 0.498005 0.077 Uiso 1 1 calc R U . . .
C0DZ C 0.5628(8) 0.6150(5) 0.4996(4) 0.060(6) Uani 1 1 d . U . . .
H0DZ H 0.569245 0.594637 0.499855 0.072 Uiso 1 1 calc R U . . .
C0E9 C 0.6792(7) 0.8023(5) 0.4989(3) 0.047(6) Uani 1 1 d . U . . .
H0E9 H 0.708299 0.800399 0.498892 0.057 Uiso 1 1 calc R U . . .
C0FM C 0.6282(9) 0.6665(5) 0.4771(3) 0.065(7) Uani 1 1 d . U . . .
H0FI H 0.621619 0.669224 0.466117 0.078 Uiso 1 1 calc R U . . .
H0FJ H 0.651561 0.654349 0.477700 0.078 Uiso 1 1 calc R U . . .
C0G2 C 0.4349(9) 0.8560(5) 0.4748(3) 0.058(6) Uani 1 1 d . U . . .
C0G5 C 0.5649(10) 0.6446(7) 0.5214(4) 0.071(8) Uani 1 1 d . U . . .
C0GE C 0.3239(7) 0.6987(5) 0.4988(3) 0.049(5) Uani 1 1 d . U . . .
H0GH H 0.294739 0.699879 0.499122 0.059 Uiso 1 1 calc R U . . .
C0GM C 0.4360(10) 0.8583(7) 0.5200(4) 0.067(8) Uani 1 1 d . U . . .
C0H3 C 0.3716(10) 0.8338(6) 0.4776(4) 0.072(8) Uani 1 1 d . U . . .
H0H3 H 0.355879 0.842414 0.469925 0.086 Uiso 1 1 calc R U . . .
C0I9 C 0.4589(8) 0.6003(5) 0.4994(4) 0.061(6) Uani 1 1 d . U . . .
H0I9 H 0.461001 0.579520 0.500422 0.073 Uiso 1 1 calc R U . . .
C0IK C 0.3681(9) 0.8333(6) 0.5194(4) 0.067(8) Uani 1 1 d . U . . .
H0IK H 0.351395 0.840509 0.527131 0.080 Uiso 1 1 calc R U . . .
C0JF C 0.5415(8) 0.8993(6) 0.4989(4) 0.064(7) Uani 1 1 d . U . . .
H0JK H 0.538708 0.920128 0.499558 0.076 Uiso 1 1 calc R U . . .
C0JG C 0.3247(8) 0.7344(5) 0.5202(3) 0.055(6) Uani 1 1 d . U . . .
H0JN H 0.332499 0.734271 0.531113 0.066 Uiso 1 1 calc R U . . .
H0JP H 0.295814 0.734503 0.519666 0.066 Uiso 1 1 calc R U . . .
C0K9 C 0.5569(7) 0.8736(5) 0.4751(3) 0.045(5) Uani 1 1 d . U . . .
C0KA C 0.4455(10) 0.6243(6) 0.4755(4) 0.068(8) Uani 1 1 d . U . . .
C0KY C 0.6649(10) 0.6951(7) 0.4986(4) 0.077(8) Uani 1 1 d . U . . .
H0KY H 0.686302 0.680839 0.498241 0.092 Uiso 1 1 calc R U . . .
C0L0 C 0.5877(8) 0.8875(5) 0.4996(4) 0.059(6) Uani 1 1 d . U . . .
H0L0 H 0.605227 0.904223 0.500133 0.070 Uiso 1 1 calc R U . . .
C0L8 C 0.6359(10) 0.6663(6) 0.5197(4) 0.071(8) Uani 1 1 d . U . . .
H0LG H 0.659058 0.654767 0.517192 0.085 Uiso 1 1 calc R U . . .
H0LH H 0.634505 0.668131 0.531059 0.085 Uiso 1 1 calc R U . . .
C0LC C 0.3361(7) 0.8056(5) 0.4978(3) 0.045(5) Uani 1 1 d . U . . .
H0LI H 0.314012 0.819277 0.497437 0.054 Uiso 1 1 calc R U . . .
C0LS C 0.6392(8) 0.7188(5) 0.4758(3) 0.053(6) Uani 1 1 d . U . . .
C0M8 C 0.3622(9) 0.7801(6) 0.4756(3) 0.060(7) Uani 1 1 d . U . . .
C0MJ C 0.3723(9) 0.6368(6) 0.4785(4) 0.068(8) Uani 1 1 d . U . . .
H0MA H 0.374183 0.638258 0.467221 0.081 Uiso 1 1 calc R U . . .
H0MB H 0.351381 0.623099 0.480911 0.081 Uiso 1 1 calc R U . . .
C0MT C 0.6292(9) 0.8635(6) 0.4770(4) 0.065(7) Uani 1 1 d . U . . .
H0MC H 0.625541 0.860418 0.465793 0.079 Uiso 1 1 calc R U . . .
H0MD H 0.650592 0.877234 0.478333 0.079 Uiso 1 1 calc R U . . .
C1AA C 0.6432(9) 0.8108(5) 0.4760(3) 0.057(7) Uani 1 1 d . U . . .
C01B C 0.6433(8) 0.8150(6) 0.5212(3) 0.057(7) Uani 1 1 d . U . . .
C4AA C 0.6470(9) 0.7164(6) 0.5212(4) 0.066(7) Uani 1 1 d . U . . .
C04G C 0.6754(8) 0.7652(5) 0.4767(3) 0.057(6) Uani 1 1 d . U . . .
H04A H 0.704265 0.765458 0.477476 0.068 Uiso 1 1 calc R U . . .
H04B H 0.668411 0.765029 0.465682 0.068 Uiso 1 1 calc R U . . .
C7AA C 0.4162(9) 0.6122(6) 0.4997(4) 0.075(8) Uani 1 1 d . U . . .
H7AA H 0.398088 0.595764 0.500236 0.091 Uiso 1 1 calc R U . . .
C07C C 0.4891(6) 0.8934(4) 0.4777(3) 0.044(5) Uani 1 1 d . U . . .
H07E H 0.483470 0.913484 0.479327 0.052 Uiso 1 1 calc R U . . .
H07F H 0.489338 0.889807 0.466533 0.052 Uiso 1 1 calc R U . . .
C19 C 0.3590(9) 0.6868(6) 0.5217(3) 0.063(7) Uani 1 1 d . U . . .
C33 C 0.3603(8) 0.6886(6) 0.4759(3) 0.053(6) Uani 1 1 d . U . . .
C052 C 0.3278(7) 0.7348(5) 0.4766(3) 0.048(6) Uani 1 1 d . U . . .
H052 H 0.312494 0.734898 0.467457 0.058 Uiso 1 1 calc R U . . .
C65 C 0.6757(9) 0.7657(6) 0.5207(3) 0.066(7) Uani 1 1 d . U . . .
H65A H 0.666242 0.765825 0.531456 0.079 Uiso 1 1 calc R U . . .
H65B H 0.704691 0.765833 0.520950 0.079 Uiso 1 1 calc R U . . .
C78 C 0.3968(9) 0.8633(6) 0.4981(4) 0.066(7) Uani 1 1 d . U . . .
H78 H 0.371829 0.874131 0.497252 0.079 Uiso 1 1 calc R U . . .
C091 C 0.6652(9) 0.8346(6) 0.4984(3) 0.063(7) Uani 1 1 d . U . . .
H091 H 0.687266 0.848350 0.498374 0.076 Uiso 1 1 calc R U . . .
O02S O 0.1814(7) 0.6315(6) 0.4433(3) 0.089(7) Uani 1 1 d G U . . .
H02E H 0.199988 0.620695 0.439880 0.134 Uiso 1 1 d G U . . .
H02F H 0.193294 0.643565 0.449045 0.134 Uiso 1 1 d G U . . .
O03K O 0.3207(6) 0.6303(6) 0.5571(3) 0.090(7) Uani 1 1 d G U . . .
H03C H 0.325026 0.623793 0.566204 0.135 Uiso 1 1 d G U . . .
H03D H 0.341652 0.628685 0.551534 0.135 Uiso 1 1 d G U . . .
O04N O 0.2358(7) 0.5776(4) 0.4045(2) 0.073(6) Uani 1 1 d G U . . .
H04C H 0.228587 0.578134 0.414092 0.109 Uiso 1 1 d G U . . .
H04D H 0.257367 0.587086 0.404264 0.109 Uiso 1 1 d G U . . .
O04S O 0.4502(7) 0.6424(5) 0.5345(2) 0.086(7) Uani 1 1 d . U . . .
O04V O 0.2639(6) 0.4239(4) 0.4044(2) 0.061(5) Uani 1 1 d G U . . .
H04E H 0.282255 0.435333 0.401623 0.092 Uiso 1 1 d G U . . .
H04F H 0.246284 0.434544 0.408598 0.092 Uiso 1 1 d G U . . .
O05A O 0.3692(6) 0.6676(4) 0.4323(2) 0.059(5) Uani 1 1 d G U . . .
H05C H 0.366884 0.673227 0.422816 0.089 Uiso 1 1 d G U . . .
H05D H 0.359832 0.681286 0.437691 0.089 Uiso 1 1 d G U . . .
O05N O 0.5861(7) 0.8256(4) 0.2292(3) 0.089(7) Uani 1 1 d . U . . .
O05X O 0.1861(6) 0.6259(4) 0.5561(3) 0.071(5) Uani 1 1 d G U . . .
H05E H 0.183942 0.630925 0.565635 0.107 Uiso 1 1 d G U . . .
H05F H 0.163390 0.618949 0.553804 0.107 Uiso 1 1 d G U . . .
O06O O 0.6308(7) 0.8320(4) 0.4318(2) 0.069(5) Uani 1 1 d G U . . .
H06M H 0.632995 0.818913 0.438625 0.103 Uiso 1 1 d G U . . .
H06O H 0.643936 0.825899 0.423942 0.103 Uiso 1 1 d G U . . .
O06R O 0.2534(15) 0.5965(14) 0.5657(7) 0.225(19) Uani 1 1 d G U . . .
H06P H 0.258504 0.580533 0.561378 0.338 Uiso 1 1 d G U . . .
H06Q H 0.270970 0.600158 0.572560 0.338 Uiso 1 1 d G U . . .
O06Y O 0.4116(7) 0.6809(4) 0.2294(3) 0.097(7) Uani 1 1 d . U . . .
O07E O 0.3172(8) 0.6266(6) 0.4441(3) 0.090(7) Uani 1 1 d G U . . .
H07H H 0.318143 0.609766 0.440414 0.135 Uiso 1 1 d G U . . .
H07I H 0.294825 0.634156 0.441762 0.135 Uiso 1 1 d G U . . .
O07J O 0.1770(7) 0.5675(4) 0.5180(2) 0.092(7) Uani 1 1 d . U . . .
O09Q O 0.5721(8) 0.6244(5) 0.3061(3) 0.085(7) Uani 1 1 d G U . . .
H09E H 0.553441 0.628014 0.312551 0.127 Uiso 1 1 d G U . . .
H09F H 0.592816 0.622674 0.311750 0.127 Uiso 1 1 d G U . . .
O023 O 0.3350(7) 0.5659(4) 0.1881(2) 0.075(6) Uani 1 1 d G U . . .
H02G H 0.319858 0.560339 0.180689 0.112 Uiso 1 1 d G U . . .
H02H H 0.359217 0.564836 0.185148 0.112 Uiso 1 1 d G U . . .
O029 O 0.5648(7) 0.8814(3) 0.3059(3) 0.072(6) Uani 1 1 d G U . . .
H02I H 0.551106 0.869078 0.310880 0.108 Uiso 1 1 d G U . . .
H02J H 0.559342 0.897167 0.310371 0.108 Uiso 1 1 d G U . . .
O033 O 0.2503(5) 0.5005(2) 0.45520(17) 0.051(4) Uani 1 1 d . U . . .
O044 O 0.1638(7) 0.4399(4) 0.1878(3) 0.082(6) Uani 1 1 d G U . . .
H04G H 0.187649 0.442065 0.184611 0.123 Uiso 1 1 d G U . . .
H04H H 0.156687 0.422660 0.186522 0.123 Uiso 1 1 d G U . . .
O085 O 0.4313(8) 0.8813(5) 0.3068(3) 0.095(8) Uani 1 1 d G U . . .
H08N H 0.440081 0.892602 0.299817 0.142 Uiso 1 1 d G U . . .
H08O H 0.441445 0.864869 0.305544 0.142 Uiso 1 1 d G U . . .
O086 O 0.5526(7) 0.8590(5) 0.5335(2) 0.083(6) Uani 1 1 d . U . . .
N0A2 N 0.2501(8) 0.4621(5) 0.2205(3) 0.066(6) Uani 1 1 d . U . . .
N1X N 0.2387(7) 0.4569(4) 0.3467(3) 0.058(5) Uani 1 1 d . U . . .
C0AE C 0.1737(7) 0.4797(4) 0.3461(3) 0.050(6) Uani 1 1 d . U . . .
H0AO H 0.179269 0.488048 0.336409 0.060 Uiso 1 1 calc R U . . .
C0BP C 0.2150(8) 0.4483(5) 0.3202(3) 0.057(6) Uani 1 1 d . U . . .
H0BP H 0.191665 0.440967 0.324522 0.068 Uiso 1 1 calc R U . . .
C0C2 C 0.2849(10) 0.4682(5) 0.3702(4) 0.068(7) Uani 1 1 d . U . . .
H0C2 H 0.265960 0.481010 0.373968 0.082 Uiso 1 1 calc R U . . .
C0C9 C 0.2784(9) 0.4693(6) 0.3227(4) 0.068(8) Uani 1 1 d . U . . .
H0C9 H 0.299908 0.474480 0.329003 0.082 Uiso 1 1 calc R U . . .
C0DK C 0.2427(8) 0.4586(4) 0.3302(3) 0.057(6) Uani 1 1 d . U . . .
C0EE C 0.3458(8) 0.4465(5) 0.3724(3) 0.057(6) Uani 1 1 d . U . . .
C0EX C 0.2542(14) 0.4602(9) 0.2995(5) 0.114(13) Uani 1 1 d . U . . .
C0FB C 0.2818(8) 0.4649(6) 0.2314(3) 0.062(7) Uani 1 1 d . U . . .
H0FO H 0.307937 0.467609 0.228153 0.075 Uiso 1 1 calc R U . . .
C0G6 C 0.1942(8) 0.4525(5) 0.3682(3) 0.054(6) Uani 1 1 d . U . . .
H0G6 H 0.213140 0.441078 0.373079 0.065 Uiso 1 1 calc R U . . .
C0G9 C 0.3012(8) 0.4324(5) 0.3505(3) 0.058(6) Uani 1 1 d . U . . .
H0G9 H 0.296099 0.420673 0.341917 0.070 Uiso 1 1 calc R U . . .
C0H0 C 0.2300(9) 0.4585(6) 0.2677(4) 0.069(8) Uani 1 1 d . U . . .
H0H0 H 0.207112 0.452024 0.272769 0.083 Uiso 1 1 calc R U . . .
C0H6 C 0.1270(9) 0.4710(5) 0.3666(4) 0.067(7) Uani 1 1 d . U . . .
C0HB C 0.2191(12) 0.4577(8) 0.2454(5) 0.102(11) Uani 1 1 d . U . . .
C0HD C 0.2721(10) 0.4633(6) 0.2473(4) 0.089(10) Uani 1 1 d . U . . .
H0HQ H 0.288149 0.464721 0.256179 0.106 Uiso 1 1 calc R U . . .
C0I2 C 0.2748(9) 0.4528(5) 0.3556(3) 0.059(7) Uani 1 1 d . U . . .
C0IX C 0.1365(10) 0.4822(6) 0.3531(4) 0.072(8) Uani 1 1 d . U . . .
H0IX H 0.116940 0.492609 0.347877 0.087 Uiso 1 1 calc R U . . .
C0IY C 0.0797(11) 0.4754(6) 0.3723(4) 0.088(10) Uani 1 1 d . U . . .
C0J8 C 0.2563(8) 0.4604(6) 0.2039(3) 0.063(7) Uani 1 1 d . U . . .
H0JQ H 0.277637 0.472954 0.200978 0.095 Uiso 1 1 calc R U . . .
H0JR H 0.232315 0.465873 0.198576 0.095 Uiso 1 1 calc R U . . .
H0JS H 0.263141 0.441123 0.201142 0.095 Uiso 1 1 calc R U . . .
C0JH C 0.3399(8) 0.4307(5) 0.3601(3) 0.057(6) Uani 1 1 d . U . . .
H0JT H 0.359744 0.417933 0.357025 0.069 Uiso 1 1 calc R U . . .
C0JY C 0.2819(8) 0.4720(5) 0.3082(3) 0.061(7) Uani 1 1 d . U . . .
H0JY H 0.303120 0.481962 0.303815 0.073 Uiso 1 1 calc R U . . .
C0KD C 0.3872(8) 0.4432(5) 0.3781(3) 0.060(7) Uani 1 1 d . U . . .
H0KO H 0.404397 0.431188 0.372646 0.072 Uiso 1 1 calc R U . . .
C2AA C 0.1576(9) 0.4571(5) 0.3759(4) 0.066(7) Uani 1 1 d . U . . .
H2AA H 0.153341 0.451590 0.386197 0.079 Uiso 1 1 calc R U . . .
C07G C 0.2177(10) 0.4477(6) 0.3059(4) 0.071(8) Uani 1 1 d . U . . .
H07G H 0.198024 0.439882 0.299496 0.086 Uiso 1 1 calc R U . . .
C08M C 0.2578(8) 0.4646(5) 0.2790(3) 0.060(7) Uani 1 1 d . U . . .
H08M H 0.281735 0.472146 0.275364 0.072 Uiso 1 1 calc R U . . .
C10 C 0.2160(10) 0.4593(6) 0.2259(4) 0.078(9) Uani 1 1 d . U . . .
H10 H 0.192626 0.458254 0.220112 0.093 Uiso 1 1 calc R U . . .
C045 C 0.3170(11) 0.4659(6) 0.3781(4) 0.080(9) Uani 1 1 d . U . . .
H045 H 0.321164 0.476370 0.387225 0.096 Uiso 1 1 calc R U . . .
C075 C 0.2030(8) 0.4634(5) 0.3545(3) 0.054(6) Uani 1 1 d . U . . .
N0HM N -0.0012(14) 0.5449(9) 0.4138(5) 0.151(14) Uani 1 1 d . U . . .
C0M3 C -0.0146(10) 0.5621(6) 0.3963(4) 0.084(9) Uani 1 1 d . U . . .
C0MA C 0.0564(12) 0.5429(9) 0.4043(5) 0.105(11) Uani 1 1 d . U . . .
H0ME H 0.055266 0.527213 0.410953 0.126 Uiso 1 1 calc R U . . .
C0MN C -0.0598(10) 0.5482(7) 0.4181(5) 0.101(10) Uani 1 1 d . U . . .
C0N0 C 0.1018(11) 0.5470(6) 0.3909(4) 0.082(9) Uani 1 1 d . U . . .
H0N0 H 0.121637 0.534958 0.394704 0.098 Uiso 1 1 calc R U . . .
C0NK C 0.035(3) 0.556(3) 0.4043(15) 0.45(8) Uani 1 1 d . U . . .
H0NK H 0.043814 0.573987 0.409170 0.542 Uiso 1 1 calc R U . . .
N0JI N 0.2001(11) 0.7278(7) 0.3575(5) 0.143(13) Uani 1 1 d . U . . .
H4AA H 0.219111 0.733888 0.350997 0.172 Uiso 1 1 calc R U . . .
H H 0.207471 0.711190 0.361690 0.172 Uiso 1 1 calc R U . . .
HA H 0.196495 0.740580 0.365074 0.172 Uiso 1 1 calc R U . . .
C0M0 C 0.1563(8) 0.7233(6) 0.3473(4) 0.079(8) Uani 1 1 d . U . . .
H0MF H 0.161949 0.722603 0.336219 0.119 Uiso 1 1 calc R U . . .
H0MG H 0.138751 0.739031 0.349397 0.119 Uiso 1 1 calc R U . . .
H0MH H 0.143803 0.705800 0.350437 0.119 Uiso 1 1 calc R U . . .
N4X N 0.5078(7) 0.7978(4) 0.4021(3) 0.059(5) Uani 1 1 d . U . . .
N080 N 0.2326(7) 0.8001(4) 0.3398(3) 0.062(5) Uani 1 1 d D U . . .
C0AA C 0.6736(12) 0.7821(6) 0.3699(5) 0.109(12) Uani 1 1 d . U . . .
C0D8 C 0.4686(8) 0.7843(5) 0.4432(3) 0.060(7) Uani 1 1 d . U . . .
H0D8 H 0.445213 0.777816 0.447894 0.072 Uiso 1 1 calc R U . . .
C0DE C 0.4683(8) 0.7847(5) 0.3804(3) 0.056(6) Uani 1 1 d . U . . .
H0DN H 0.487819 0.771822 0.377178 0.068 Uiso 1 1 calc R U . . .
C0DX C 0.4717(9) 0.7851(5) 0.4262(3) 0.062(7) Uani 1 1 d . U . . .
H0DX H 0.450748 0.777916 0.420235 0.074 Uiso 1 1 calc R U . . .
C0E4 C 0.3492(9) 0.7960(6) 0.3577(4) 0.071(8) Uani 1 1 d . U . . .
H0E4 H 0.367113 0.785841 0.351551 0.086 Uiso 1 1 calc R U . . .
C0E5 C 0.5782(8) 0.7756(5) 0.4027(3) 0.061(7) Uani 1 1 d . U . . .
H0E5 H 0.573476 0.768479 0.412748 0.073 Uiso 1 1 calc R U . . .
C0E7 C 0.6150(9) 0.7703(6) 0.3961(4) 0.070(8) Uani 1 1 d . U . . .
H0E7 H 0.631869 0.759919 0.402681 0.084 Uiso 1 1 calc R U . . .
C0FD C 0.5469(8) 0.7913(5) 0.3954(3) 0.056(6) Uani 1 1 d . U . . .
C0FJ C 0.5010(9) 0.7932(5) 0.4527(3) 0.062(6) Uani 1 1 d . U . . .
C0FS C 0.5943(10) 0.7947(7) 0.3754(4) 0.082(9) Uani 1 1 d . U . . .
H0FS H 0.599772 0.802715 0.365619 0.098 Uiso 1 1 calc R U . . .
C0GH C 0.6323(12) 0.7771(7) 0.3817(4) 0.091(10) Uani 1 1 d . U . . .
C0GO C 0.5355(8) 0.8079(5) 0.4278(3) 0.060(7) Uani 1 1 d . U . . .
H0GO H 0.556627 0.817807 0.423319 0.072 Uiso 1 1 calc R U . . .
C0H7 C 0.5053(7) 0.7965(4) 0.4185(3) 0.043(5) Uani 1 1 d . U . . .
C0IA C 0.2778(8) 0.8131(5) 0.3597(4) 0.067(7) Uani 1 1 d . U . . .
H0II H 0.280477 0.822544 0.369239 0.081 Uiso 1 1 calc R U . . .
C0JC C 0.4748(15) 0.7879(10) 0.5197(6) 0.128(16) Uani 1 1 d . U . . .
H0JU H 0.449985 0.782982 0.523805 0.153 Uiso 1 1 calc R U . . .
C0JS C 0.3602(9) 0.8060(6) 0.3688(4) 0.068(8) Uani 1 1 d . U . . .
H0JV H 0.340349 0.815696 0.374271 0.082 Uiso 1 1 calc R U . . .
C0JW C 0.5115(7) 0.7953(5) 0.4959(3) 0.056(6) Uani 1 1 d . U . . .
C0K1 C 0.4009(10) 0.8073(6) 0.3771(4) 0.070(8) Uani 1 1 d . U . . .
C0KO C 0.5165(9) 0.7972(7) 0.4782(4) 0.074(8) Uani 1 1 d . U . . .
H0KQ H 0.542388 0.801927 0.475245 0.089 Uiso 1 1 calc R U . . .
C0LA C 0.3015(9) 0.7832(6) 0.3371(4) 0.073(8) Uani 1 1 d . U . . .
H0LO H 0.320680 0.773064 0.331565 0.087 Uiso 1 1 calc R U . . .
C0N5 C 0.2627(9) 0.7858(5) 0.3319(3) 0.065(7) Uani 1 1 d . U . . .
C0NA C 0.4315(9) 0.7875(6) 0.3722(3) 0.064(7) Uani 1 1 d . U . . .
H0NA H 0.427081 0.776188 0.363366 0.077 Uiso 1 1 calc R U . . .
C0NG C 0.1934(9) 0.8011(10) 0.3330(6) 0.134(17) Uani 1 1 d D U . . .
C3AA C 0.4935(11) 0.7937(6) 0.4668(4) 0.079(8) Uani 1 1 d . U . . .
H3AA H 0.466713 0.791249 0.469325 0.095 Uiso 1 1 calc R U . . .
N08A N 0.4984(10) 0.7911(6) 0.5289(3) 0.091(8) Uani 1 1 d . U . . .
C09K C 0.4428(9) 0.8223(6) 0.3969(4) 0.068(8) Uani 1 1 d . U . . .
H09K H 0.449256 0.835863 0.404462 0.082 Uiso 1 1 calc R U . . .
C09L C 0.4735(7) 0.8009(5) 0.3925(3) 0.046(5) Uani 1 1 d . U . . .
C09S C 0.5422(9) 0.7979(7) 0.5093(4) 0.075(8) Uani 1 1 d . U . . .
H09S H 0.568442 0.800000 0.505926 0.090 Uiso 1 1 calc R U . . .
C30 C 0.3111(9) 0.7981(5) 0.3529(3) 0.061(7) Uani 1 1 d . U . . .
C32 C 0.2405(12) 0.8132(8) 0.3514(5) 0.096(11) Uani 1 1 d . U . . .
C40 C 0.5390(9) 0.7978(6) 0.5222(4) 0.070(7) Uani 1 1 d . U . . .
H40 H 0.560603 0.801714 0.528679 0.084 Uiso 1 1 calc R U . . .
C67 C 0.5330(9) 0.8037(6) 0.4453(4) 0.070(8) Uani 1 1 d . U . . .
H67 H 0.555044 0.808845 0.451299 0.084 Uiso 1 1 calc R U . . .
C74 C 0.4750(10) 0.7897(7) 0.5040(4) 0.082(9) Uani 1 1 d . U . . .
H74 H 0.451429 0.787395 0.498438 0.098 Uiso 1 1 calc R U . . .
C079 C 0.4090(10) 0.8231(6) 0.3910(4) 0.077(8) Uani 1 1 d . U . . .
H079 H 0.389054 0.834001 0.395589 0.093 Uiso 1 1 calc R U . . .
C088 C 0.5585(9) 0.8010(5) 0.3797(3) 0.061(7) Uani 1 1 d . U . . .
H088 H 0.541158 0.811231 0.373296 0.073 Uiso 1 1 calc R U . . .
N3X N 0.4915(7) 0.7051(4) 0.4040(3) 0.062(6) Uani 1 1 d . U . . .
C0A3 C 0.5030(10) 0.7102(6) 0.5304(4) 0.067(7) Uani 1 1 d . U . . .
H0A3 H 0.504984 0.712723 0.541212 0.081 Uiso 1 1 calc R U . . .
C0AY C 0.4515(7) 0.7119(4) 0.3971(3) 0.049(6) Uani 1 1 d . U . . .
C0BS C 0.3769(7) 0.7232(4) 0.3847(3) 0.049(5) Uani 1 1 d . U . . .
C0C8 C 0.5354(9) 0.7167(6) 0.4432(3) 0.067(7) Uani 1 1 d . U . . .
H0C8 H 0.559730 0.722384 0.447434 0.080 Uiso 1 1 calc R U . . .
C0D9 C 0.4579(9) 0.7016(6) 0.5089(3) 0.069(7) Uani 1 1 d . U . . .
H0D9 H 0.431652 0.699287 0.505604 0.082 Uiso 1 1 calc R U . . .
C0DB C 0.5292(7) 0.7168(5) 0.3813(3) 0.048(6) Uani 1 1 d . U . . .
H0DK H 0.508941 0.728504 0.377532 0.058 Uiso 1 1 calc R U . . .
C0DC C 0.7665(11) 0.6961(8) 0.3476(5) 0.084(10) Uani 1 1 d . U . . .
C0DF C 0.4058(8) 0.7080(4) 0.3769(3) 0.056(6) Uani 1 1 d . U . . .
H0DM H 0.399002 0.700275 0.367241 0.067 Uiso 1 1 calc R U . . .
C0EF C 0.4225(9) 0.7264(5) 0.4053(4) 0.069(7) Uani 1 1 d . U . . .
H0EK H 0.429402 0.732939 0.415193 0.083 Uiso 1 1 calc R U . . .
C0EY C 0.3860(9) 0.7320(6) 0.4005(4) 0.071(8) Uani 1 1 d . U . . .
H0EY H 0.367387 0.740939 0.406923 0.085 Uiso 1 1 calc R U . . .
C0FF C 0.4978(9) 0.7053(5) 0.4200(3) 0.059(6) Uani 1 1 d . U . . .
C0GC C 0.5053(8) 0.7082(5) 0.4533(3) 0.054(6) Uani 1 1 d . U . . .
C0GI C 0.6514(10) 0.7051(7) 0.3587(4) 0.077(9) Uani 1 1 d . U . . .
H0GI H 0.634246 0.715407 0.352271 0.093 Uiso 1 1 calc R U . . .
C0GJ C 0.5303(8) 0.7169(5) 0.4269(3) 0.057(6) Uani 1 1 d . U . . .
H0GJ H 0.549882 0.725220 0.420598 0.068 Uiso 1 1 calc R U . . .
C0HJ C 0.7228(8) 0.6904(5) 0.3596(3) 0.064(7) Uani 1 1 d . U . . .
H0HP H 0.722483 0.679617 0.368777 0.076 Uiso 1 1 calc R U . . .
C0I0 C 0.4696(9) 0.6969(5) 0.4468(3) 0.066(7) Uani 1 1 d . U . . .
H0I0 H 0.448865 0.691310 0.453360 0.080 Uiso 1 1 calc R U . . .
C0IO C 0.4653(8) 0.6942(5) 0.4303(3) 0.064(7) Uani 1 1 d . U . . .
H0IO H 0.442794 0.685676 0.425949 0.076 Uiso 1 1 calc R U . . .
C0J2 C 0.4811(11) 0.7041(7) 0.4805(4) 0.092(10) Uani 1 1 d . U . . .
H0J2 H 0.454993 0.700149 0.477578 0.110 Uiso 1 1 calc R U . . .
C0KH C 0.7369(7) 0.7161(5) 0.3331(3) 0.056(6) Uani 1 1 d . U . . .
C0KP C 0.5289(12) 0.7142(8) 0.5217(5) 0.099(11) Uani 1 1 d . U . . .
H0KP H 0.553729 0.718363 0.525963 0.119 Uiso 1 1 calc R U . . .
C0KX C 0.4884(7) 0.7066(5) 0.4971(3) 0.058(6) Uani 1 1 d . U . . .
C0L4 C 0.3368(8) 0.7282(5) 0.3788(3) 0.064(7) Uani 1 1 d . U . . .
H0L4 H 0.320944 0.739937 0.384999 0.076 Uiso 1 1 calc R U . . .
C0LG C 0.6394(11) 0.6959(7) 0.3689(4) 0.082(9) Uani 1 1 d . U . . .
H0LK H 0.658347 0.684105 0.373582 0.099 Uiso 1 1 calc R U . . .
C0LN C 0.5985(8) 0.6956(5) 0.3793(4) 0.061(7) Uani 1 1 d . U . . .
C0LO C 0.7703(7) 0.7035(5) 0.3390(3) 0.049(6) Uani 1 1 d . U . . .
H0DL H 0.794837 0.703359 0.333934 0.059 Uiso 1 1 calc R U . . .
C0MW C 0.7015(8) 0.7170(5) 0.3388(3) 0.066(7) Uani 1 1 d . U . . .
H0MW H 0.681218 0.726543 0.333528 0.079 Uiso 1 1 calc R U . . .
C0N3 C 0.5680(8) 0.7149(5) 0.3734(3) 0.061(7) Uani 1 1 d . U . . .
H0N3 H 0.573080 0.725922 0.364507 0.073 Uiso 1 1 calc R U . . .
C08J C 0.5879(11) 0.6798(7) 0.3922(4) 0.089(10) Uani 1 1 d . U . . .
H08L H 0.605661 0.666381 0.396261 0.106 Uiso 1 1 calc R U . . .
C09E C 0.5245(8) 0.7014(5) 0.3940(3) 0.053(6) Uani 1 1 d . U . . .
C09N C 0.5580(9) 0.6829(6) 0.3981(4) 0.068(8) Uani 1 1 d . U . . .
H09N H 0.553972 0.671714 0.406943 0.082 Uiso 1 1 calc R U . . .
C09O C 0.4441(9) 0.7034(5) 0.3822(3) 0.061(7) Uani 1 1 d . U . . .
H09O H 0.463631 0.694931 0.375969 0.074 Uiso 1 1 calc R U . . .
C27 C 0.5264(8) 0.7133(7) 0.5057(4) 0.077(8) Uani 1 1 d . U . . .
H27A H 0.546006 0.699366 0.502242 0.092 Uiso 1 1 calc R U . . .
H27B H 0.535439 0.731695 0.501930 0.092 Uiso 1 1 calc R U . . .
C42 C 0.5076(10) 0.7068(7) 0.4688(4) 0.084(9) Uani 1 1 d . U . . .
H42 H 0.533715 0.708103 0.472437 0.101 Uiso 1 1 calc R U . . .
C49 C 0.6936(8) 0.7027(5) 0.3540(3) 0.057(6) Uani 1 1 d . U . . .
C53 C 0.4648(9) 0.7004(6) 0.5219(4) 0.070(8) Uani 1 1 d . U . . .
H53 H 0.444929 0.692509 0.528219 0.084 Uiso 1 1 calc R U . . .
N2X N 0.2589(6) 0.5487(4) 0.3470(3) 0.052(5) Uani 1 1 d . U . . .
N099 N 0.2482(6) 0.5475(4) 0.2215(3) 0.054(5) Uani 1 1 d . U . . .
C0AX C 0.2195(7) 0.5385(5) 0.3251(3) 0.048(6) Uani 1 1 d . U . . .
H0AX H 0.198582 0.534484 0.331961 0.058 Uiso 1 1 calc R U . . .
C0BL C 0.2240(8) 0.5512(5) 0.3563(3) 0.052(6) Uani 1 1 d . U . . .
C0C7 C 0.2163(9) 0.5360(5) 0.3707(3) 0.061(7) Uani 1 1 d . U . . .
H0C7 H 0.236345 0.524157 0.374593 0.073 Uiso 1 1 calc R U . . .
C0DV C 0.2464(7) 0.5472(5) 0.2994(3) 0.051(6) Uani 1 1 d . U . . .
C0EJ C 0.3707(7) 0.5329(5) 0.3672(3) 0.054(6) Uani 1 1 d . U . . .
C0EP C 0.1159(10) 0.5602(6) 0.3787(4) 0.074(8) Uani 1 1 d . U . . .
H0EP H 0.099319 0.573088 0.373591 0.089 Uiso 1 1 calc R U . . .
C0F2 C 0.2162(9) 0.5422(6) 0.2311(3) 0.064(7) Uani 1 1 d . U . . .
H0F2 H 0.192586 0.536112 0.226488 0.076 Uiso 1 1 calc R U . . .
C0F3 C 0.2678(7) 0.5514(5) 0.2705(3) 0.053(6) Uani 1 1 d . U . . .
H0F3 H 0.292239 0.557921 0.274202 0.064 Uiso 1 1 calc R U . . .
C0F4 C 0.3061(8) 0.5517(5) 0.3682(3) 0.054(6) Uani 1 1 d . U . . .
H0F4 H 0.287851 0.563265 0.373396 0.065 Uiso 1 1 calc R U . . .
C0F5 C 0.2399(8) 0.5469(6) 0.2042(3) 0.063(7) Uani 1 1 d . U . . .
H0FK H 0.232010 0.527990 0.201213 0.095 Uiso 1 1 calc R U . . .
H0FM H 0.263506 0.552290 0.198605 0.095 Uiso 1 1 calc R U . . .
H0FN H 0.218753 0.560077 0.201850 0.095 Uiso 1 1 calc R U . . .
C0F6 C 0.2593(12) 0.5492(7) 0.2517(5) 0.101(11) Uani 1 1 d . U . . .
C0GR C 0.1970(7) 0.5718(4) 0.3510(3) 0.053(6) Uani 1 1 d . U . . .
H0GR H 0.200939 0.582994 0.342079 0.063 Uiso 1 1 calc R U . . .
C0GZ C 0.2171(8) 0.5359(5) 0.3090(3) 0.061(7) Uani 1 1 d . U . . .
H0GZ H 0.195487 0.526512 0.304486 0.074 Uiso 1 1 calc R U . . .
C0HW C 0.1622(8) 0.5736(5) 0.3609(3) 0.060(7) Uani 1 1 d . U . . .
H0HW H 0.144336 0.588335 0.358791 0.072 Uiso 1 1 calc R U . . .
C0I5 C 0.2167(10) 0.5454(6) 0.2475(4) 0.077(8) Uani 1 1 d . U . . .
H0I5 H 0.194944 0.545235 0.254319 0.092 Uiso 1 1 calc R U . . .
C0J3 C 0.3612(8) 0.5205(5) 0.3529(3) 0.054(6) Uani 1 1 d . U . . .
H0J3 H 0.379220 0.508326 0.347909 0.065 Uiso 1 1 calc R U . . .
C0K0 C 0.2814(12) 0.5502(8) 0.2259(5) 0.094(11) Uani 1 1 d . U . . .
H0K0 H 0.301154 0.550983 0.218199 0.113 Uiso 1 1 calc R U . . .
C0KT C 0.4101(9) 0.5287(5) 0.3741(4) 0.073(7) Uani 1 1 d . U . . .
H0KT H 0.409647 0.532220 0.384801 0.088 Uiso 1 1 calc R U . . .
C0MQ C 0.2958(11) 0.5526(7) 0.2437(4) 0.084(9) Uani 1 1 d . U . . .
H0MQ H 0.321292 0.555527 0.247641 0.101 Uiso 1 1 calc R U . . .
C02Y C 0.1848(9) 0.5376(5) 0.3784(4) 0.065(7) Uani 1 1 d . U . . .
H02Y H 0.181510 0.526955 0.387506 0.078 Uiso 1 1 calc R U . . .
C06K C 0.2389(9) 0.5436(5) 0.2806(4) 0.065(7) Uani 1 1 d . U . . .
H06L H 0.214819 0.536348 0.276958 0.078 Uiso 1 1 calc R U . . .
C07T C 0.1532(10) 0.5564(6) 0.3728(4) 0.073(8) Uani 1 1 d . U . . .
C08Q C 0.2958(9) 0.5422(5) 0.3548(3) 0.058(7) Uani 1 1 d . U . . .
C08V C 0.2850(8) 0.5590(5) 0.3210(4) 0.061(7) Uani 1 1 d . U . . .
H08V H 0.307558 0.567427 0.325384 0.074 Uiso 1 1 calc R U . . .
C09C C 0.3246(9) 0.5264(5) 0.3461(4) 0.067(7) Uani 1 1 d . U . . .
H09D H 0.318890 0.520284 0.335932 0.080 Uiso 1 1 calc R U . . .
C09P C 0.2819(7) 0.5588(4) 0.3066(3) 0.049(5) Uani 1 1 d . U . . .
H09P H 0.302346 0.566066 0.300406 0.059 Uiso 1 1 calc R U . . .
C48 C 0.3434(9) 0.5462(5) 0.3760(4) 0.060(7) Uani 1 1 d . U . . .
H48 H 0.348074 0.551416 0.386392 0.072 Uiso 1 1 calc R U . . .
C093 C 0.2593(7) 0.5484(4) 0.3302(3) 0.051(6) Uani 1 1 d . U . . .
C0CB C -0.0496(9) 0.4749(5) 0.3978(3) 0.062(6) Uani 1 1 d . U . . .
H0CF H -0.075675 0.475671 0.401448 0.074 Uiso 1 1 calc R U . . .
C0HG C -0.0399(14) 0.4836(8) 0.3848(5) 0.117(13) Uani 1 1 d . U . . .
H0HR H -0.062394 0.489844 0.379449 0.140 Uiso 1 1 calc R U . . .
C0JA C -0.0208(8) 0.4645(6) 0.4059(4) 0.073(8) Uani 1 1 d . U . . .
H0J H -0.020516 0.456399 0.415837 0.088 Uiso 1 1 calc R U . . .
C0JB C 0.0229(9) 0.4708(6) 0.3906(4) 0.085(9) Uani 1 1 d . U . . .
H1AA H 0.043349 0.482900 0.395123 0.102 Uiso 1 1 calc R U . . .
HB H 0.034900 0.452770 0.387608 0.102 Uiso 1 1 calc R U . . .
C15 C 0.0007(12) 0.4882(7) 0.3735(5) 0.105(11) Uani 1 1 d . U . . .
H15A H 0.008739 0.507823 0.371759 0.126 Uiso 1 1 calc R U . . .
H15B H 0.001161 0.477012 0.363862 0.126 Uiso 1 1 calc R U . . .
C0DH C 0.5519(8) 0.5273(4) 0.3967(3) 0.056(6) Uani 1 1 d . U . . .
H0DO H 0.578455 0.527121 0.399938 0.067 Uiso 1 1 calc R U . . .
C0HV C 0.5251(8) 0.5374(6) 0.4058(4) 0.071(7) Uani 1 1 d . U . . .
H0HV H 0.527464 0.544773 0.415873 0.086 Uiso 1 1 calc R U . . .
C0JP C 0.5428(9) 0.5179(6) 0.3838(4) 0.070(7) Uani 1 1 d . U . . .
H0JW H 0.566243 0.511665 0.379097 0.084 Uiso 1 1 calc R U . . .
C37 C 0.5105(9) 0.5125(6) 0.3728(4) 0.094(10) Uani 1 1 d . U . . .
H37A H 0.521232 0.510866 0.362403 0.141 Uiso 1 1 calc R U . . .
H37B H 0.491834 0.528038 0.373161 0.141 Uiso 1 1 calc R U . . .
H37C H 0.497256 0.495082 0.375603 0.141 Uiso 1 1 calc R U . . .
C0G1 C 0.2635(11) 0.7291(6) 0.3697(4) 0.109(11) Uani 1 1 d . U . . .
H0GK H 0.249333 0.730433 0.359977 0.163 Uiso 1 1 calc R U . . .
H0GM H 0.262727 0.747236 0.374988 0.163 Uiso 1 1 calc R U . . .
H0GN H 0.251273 0.714854 0.376238 0.163 Uiso 1 1 calc R U . . .
C0J5 C 0.4788(8) 0.5333(6) 0.3929(4) 0.098(10) Uani 1 1 d . U . . .
H37D H 0.485996 0.535968 0.382086 0.147 Uiso 1 1 calc R U . . .
H0JX H 0.459302 0.547410 0.395820 0.147 Uiso 1 1 calc R U . . .
H0JZ H 0.467724 0.514596 0.394285 0.147 Uiso 1 1 calc R U . . .
C0JE C 0.7379(13) 0.7720(7) 0.3698(5) 0.101(11) Uani 1 1 d . U . . .
H5AA H 0.703(11) 0.758(8) 0.375(5) 0.151 Uiso 1 1 d . U . . .
HC H 0.758(10) 0.792(8) 0.382(4) 0.151 Uiso 1 1 d . U . . .
C0MC C 0.7286(10) 0.7891(5) 0.3484(5) 0.094(10) Uani 1 1 d . U . . .
HD H 0.785(9) 0.793(8) 0.332(4) 0.140 Uiso 1 1 d . U . . .
HE H 0.672(10) 0.790(8) 0.357(4) 0.140 Uiso 1 1 d . U . . .
C0K8 C 0.4569(17) 0.4610(11) 0.4090(7) 0.146(18) Uani 1 1 d . U . . .
H0K8 H 0.441872 0.470505 0.416552 0.175 Uiso 1 1 calc R U . . .
C34 C 0.4421(13) 0.4539(8) 0.3996(5) 0.100(12) Uani 1 1 d . U . . .
C0KB C 0.8018(9) 0.7739(6) 0.3559(5) 0.094(10) Uani 1 1 d . U . . .
H0KR H 0.782798 0.765791 0.348717 0.141 Uiso 1 1 calc R U . . .
H0KS H 0.792240 0.792178 0.359411 0.141 Uiso 1 1 calc R U . . .
H0KU H 0.805108 0.761466 0.364707 0.141 Uiso 1 1 calc R U . . .
C0M5 C 0.8452(7) 0.7781(6) 0.3468(4) 0.075(8) Uani 1 1 d . U . . .
H0MI H 0.841830 0.775048 0.335785 0.113 Uiso 1 1 calc R U . . .
H0MJ H 0.864112 0.764568 0.350898 0.113 Uiso 1 1 calc R U . . .
H0MK H 0.854942 0.797134 0.348610 0.113 Uiso 1 1 calc R U . . .
C0L9 C 0.5065(14) 0.4574(8) 0.4128(5) 0.114(12) Uani 1 1 d . U . . .
C0LK C 0.5594(8) 0.4514(5) 0.4173(4) 0.081(8) Uani 1 1 d . U . . .
H0LL H 0.564891 0.457595 0.427788 0.121 Uiso 1 1 calc R U . . .
H0LM H 0.575596 0.461930 0.410044 0.121 Uiso 1 1 calc R U . . .
H0LN H 0.565303 0.431362 0.416362 0.121 Uiso 1 1 calc R U . . .
C0NS C 0.5099(11) 0.4411(7) 0.3970(5) 0.095(10) Uani 1 1 d . U . . .
C2BA C 0.3191(9) 0.7185(6) 0.3656(4) 0.079(8) Uiso 1 1 d . . . . .
H2BA H 0.330219 0.709324 0.357018 0.095 Uiso 1 1 calc R U . . .
C9AA C 0.2357(10) 0.6509(7) 0.2741(4) 0.085(10) Uiso 1 1 d . . . . .
H9AA H 0.235342 0.648611 0.285393 0.102 Uiso 1 1 calc R U . . .
H9AB H 0.228707 0.670476 0.271518 0.102 Uiso 1 1 calc R U . . .
C66 C 0.6299(10) 0.8617(7) 0.5186(4) 0.078(9) Uiso 1 1 d . . . . .
H66A H 0.651003 0.875472 0.516712 0.094 Uiso 1 1 calc R U . . .
H66B H 0.627551 0.859326 0.529854 0.094 Uiso 1 1 calc R U . . .
C0BA C 0.3696(9) 0.6369(6) 0.5195(3) 0.063(7) Uiso 1 1 d . . . . .
H0BH H 0.349881 0.622669 0.516516 0.075 Uiso 1 1 calc R U . . .
H0BJ H 0.369221 0.638903 0.530799 0.075 Uiso 1 1 calc R U . . .
C8AA C 0.1532(8) 0.8211(5) 0.4057(3) 0.059(7) Uiso 1 1 d . . . . .
H8AA H 0.131995 0.818900 0.398009 0.071 Uiso 1 1 calc R U . . .
H8AB H 0.141722 0.830347 0.414811 0.071 Uiso 1 1 calc R U . . .
C82 C 0.4458(14) 0.5215(9) 0.3694(5) 0.122(13) Uiso 1 1 d . . . . .
C89 C 0.3998(11) 0.4558(8) 0.3899(4) 0.091(10) Uiso 1 1 d . . . . .
H89 H 0.381874 0.468968 0.393989 0.110 Uiso 1 1 calc R U . . .
C91 C 0.8498(10) 0.6805(7) 0.4059(4) 0.081(9) Uiso 1 1 d . . . . .
H91A H 0.872984 0.682091 0.399155 0.097 Uiso 1 1 calc R U . . .
H91B H 0.858162 0.671783 0.415689 0.097 Uiso 1 1 calc R U . . .
C1BA C 0.2627(9) 0.3608(6) 0.2716(4) 0.080(8) Uiso 1 1 d . . . . .
H1BA H 0.269685 0.340895 0.270114 0.096 Uiso 1 1 calc R U . . .
H1BB H 0.262047 0.364287 0.282803 0.096 Uiso 1 1 calc R U . . .
C99 C 0.1201(9) 0.4873(6) 0.4565(4) 0.080(8) Uiso 1 1 d . . . . .
H99 H 0.134873 0.480684 0.465667 0.096 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I00A I00A 1.404(8) 4_566 ?
I00B I00B 1.327(8) 4_566 ?
O0BC C0G3 1.17(4) . ?
O01H C07I 1.18(3) . ?
O02B C0AI 1.29(3) . ?
O02O C0D5 1.17(3) . ?
O03Q C0BZ 1.37(3) . ?
O03R C0HE 1.36(3) . ?
O03T C0H4 1.26(3) . ?
O4X C0C1 1.17(3) . ?
O05M C0FN 1.24(3) . ?
O05O C0HS 1.19(4) . ?
O06F C21 1.30(4) . ?
O016 C0IV 1.25(3) . ?
O022 C0GT 1.17(3) . ?
O026 C0AJ 1.39(3) . ?
O061 C13 1.22(4) . ?
O084 C0AK 1.43(3) . ?
N0AG C0AD 1.40(3) . ?
N0AG C0H4 1.36(3) . ?
N0AG C06C 1.56(3) . ?
N0BJ C0FY 1.49(3) . ?
N0BJ C11 1.36(3) . ?
N0BJ C13 1.42(4) . ?
N0C3 C0HY 1.34(3) . ?
N0C3 C0IV 1.37(3) . ?
N0C3 C0JM 1.47(4) . ?
N0C5 C0AI 1.34(3) . ?
N0C5 C0BN 1.39(3) . ?
N0C5 C0JX 1.36(3) . ?
N0D2 C0FN 1.33(3) . ?
N0D2 C0KF 1.45(4) . ?
N0D2 C91 1.36(4) . ?
N0DD C0BZ 1.39(3) . ?
N0DD C0DA 1.45(3) . ?
N0DD C089 1.46(3) . ?
N0E0 C0LM 1.49(4) . ?
N0E0 C21 1.45(4) . ?
N0E0 C28 1.26(4) . ?
N0HR C0G3 1.37(4) . ?
N0HR C0KZ 1.48(4) . ?
N0HR C91 1.53(4) . ?
N0ID C0H4 1.26(3) . ?
N0ID C0HL 1.39(3) . ?
N0ID C11 1.54(3) . ?
N0J7 C0AJ 1.38(3) . ?
N0J7 C0FV 1.42(3) . ?
N0JD C0G3 1.36(4) . ?
N0JD C28 1.61(4) . ?
N0JD C71 1.32(4) . ?
N01K C0AJ 1.31(3) . ?
N01K C0BN 1.56(3) . ?
N01K C0CR 1.52(3) . ?
N01Q C07I 1.42(3) . ?
N01Q C060 1.43(3) . ?
N01Q C081 1.55(3) . ?
N01X C0AI 1.41(3) . ?
N01X C081 1.49(3) . ?
N02N C0B5 1.50(3) . ?
N02N C0C1 1.47(4) . ?
N02N C0IP 1.29(3) . ?
N02U C0AK 1.17(3) . ?
N02U C0CK 1.41(3) . ?
N02U C0HY 1.55(3) . ?
N03M C0D5 1.50(3) . ?
N03M C0J0 1.49(3) . ?
N03M C09T 1.40(3) . ?
N04B C0C4 1.42(3) . ?
N04B C0GT 1.39(3) . ?
N04B C0JX 1.51(3) . ?
N04X C0C1 1.46(3) . ?
N04X C0CK 1.36(3) . ?
N04X C0IM 1.52(4) . ?
N05D C0F1 1.43(4) . ?
N05D C0IV 1.34(3) . ?
N05D C71 1.59(4) . ?
N05W C0HE 1.38(4) . ?
N05W C0IM 1.40(4) . ?
N05W C0JM 1.56(4) . ?
N06G C0HL 1.59(4) . ?
N06G C0HS 1.51(5) . ?
N06J C0AK 1.33(4) . ?
N06J C0B5 1.49(3) . ?
N06J C0J0 1.40(3) . ?
N07B C0F1 1.52(4) . ?
N07B C0HE 1.27(4) . ?
N07B C0LM 1.56(4) . ?
N07F C0AD 1.44(3) . ?
N07F C0DA 1.51(3) . ?
N07F C0HS 1.38(4) . ?
N07O C0KF 1.50(4) . ?
N07O C13 1.36(4) . ?
N07O C57 1.40(4) . ?
N07R C0GT 1.37(3) . ?
N07R C0IP 1.38(3) . ?
N07R C09T 1.48(3) . ?
N07W C0KZ 1.55(4) . ?
N07W C21 1.28(3) . ?
N07W C57 1.46(4) . ?
N08K C0FN 1.42(3) . ?
N08K C0FY 1.43(4) . ?
N09J C0C4 1.61(3) . ?
N09J C0CR 1.46(3) . ?
N09J C0D5 1.33(4) . ?
N028 C06C 1.46(3) . ?
N028 C07I 1.30(3) . ?
N028 C089 1.45(3) . ?
N064 C0BZ 1.36(3) . ?
N064 C0FV 1.45(3) . ?
N064 C060 1.45(3) . ?
C0AD C0HL 1.56(3) . ?
C0B5 C0CK 1.61(3) . ?
C0C4 C09T 1.51(4) . ?
C0F1 C0JM 1.30(4) . ?
C0FY C0KF 1.49(4) . ?
C0KZ C28 1.55(5) . ?
C060 C089 1.65(4) . ?
O0BD C0L6 1.29(4) . ?
O00G C02K 1.16(3) . ?
O00H C0CI 1.30(3) . ?
O00L C027 1.21(3) . ?
O02P C09U 1.02(3) . ?
O03E C097 1.19(3) . ?
O03W C08P 1.12(3) . ?
O04F C08L 1.23(3) . ?
O04Q C0G8 1.36(4) . ?
O5X C06M 1.21(3) . ?
O09Y C0IN 1.22(3) . ?
O17 C5AA 1.31(4) . ?
O036 C0DR 1.17(4) . ?
O050 C0CL 1.17(3) . ?
O072 C0GW 1.16(4) . ?
O078 C0GY 1.27(3) . ?
N0A6 C0CL 1.38(4) . ?
N0A6 C0KQ 1.42(3) . ?
N0A6 C08D 1.50(3) . ?
N0AR C0AL 1.40(4) . ?
N0AR C0GW 1.43(4) . ?
N0AR C0KE 1.50(4) . ?
N0DI C0G8 1.26(4) . ?
N0DI C0JK 1.61(4) . ?
N0DI C0KE 1.34(4) . ?
N0E8 C0CH 1.51(3) . ?
N0E8 C0HQ 1.39(3) . ?
N0E8 C06M 1.31(3) . ?
N0EB C0AZ 1.48(3) . ?
N0EB C0GY 1.32(3) . ?
N0EB C0IJ 1.50(3) . ?
N0F9 C0D4 1.49(3) . ?
N0F9 C0DJ 1.48(3) . ?
N0F9 C0DR 1.29(4) . ?
N0FA C0IR 1.34(3) . ?
N0FA C09U 1.53(3) . ?
N0FA C99 1.44(4) . ?
N0JV C0FI 1.42(3) . ?
N0JV C0HA 1.46(3) . ?
N0JV C0IN 1.48(3) . ?
N00N C0BY 1.52(3) . ?
N00N C0DG 1.51(3) . ?
N00N C08P 1.27(3) . ?
N00U C02K 1.43(3) . ?
N00U C08D 1.64(3) . ?
N00U C12 1.35(4) . ?
N01D C0FW 1.44(3) . ?
N01D C0G0 1.38(3) . ?
N01D C02K 1.38(3) . ?
N02E C06M 1.41(3) . ?
N02E C067 1.48(3) . ?
N02E C99 1.48(4) . ?
N02Q C0IJ 1.39(3) . ?
N02Q C08W 1.50(3) . ?
N02Q C097 1.50(3) . ?
N02W C0GW 1.37(4) . ?
N02W C0KM 1.34(4) . ?
N02W C06H 1.48(3) . ?
N04J C0CI 1.38(3) . ?
N04J C0DG 1.45(3) . ?
N04J C0G0 1.36(3) . ?
N04O C0FG 1.35(3) . ?
N04O C0GY 1.34(3) . ?
N04O C0IR 1.49(3) . ?
N04Y C0GB 1.42(3) . ?
N04Y C08W 1.52(3) . ?
N04Y C027 1.24(3) . ?
N05B C0D4 1.35(3) . ?
N05B C0HA 1.45(3) . ?
N05B C027 1.44(3) . ?
N05K C0JK 1.37(3) . ?
N05K C0JO 1.35(4) . ?
N05K C5AA 1.22(4) . ?
N05L C0FG 1.41(3) . ?
N05L C067 1.40(3) . ?
N05L C097 1.35(4) . ?
N06X C0CI 1.35(3) . ?
N06X C0HQ 1.39(3) . ?
N06X C0HT 1.46(3) . ?
N07K C0BY 1.42(3) . ?
N07K C0CL 1.38(3) . ?
N07K C0FW 1.42(3) . ?
N07Q C0L6 1.31(4) . ?
N07Q C12 1.54(4) . ?
N07Q C77 1.40(4) . ?
N08H C0EZ 1.51(3) . ?
N08H C0F0 1.58(3) . ?
N08H C08L 1.37(3) . ?
N08N C0DU 1.38(3) . ?
N08N C0HT 1.48(3) . ?
N08N C08P 1.45(4) . ?
N08U C0AZ 1.36(3) . ?
N08U C0GB 1.47(3) . ?
N08U C0IN 1.40(3) . ?
N09H C0EZ 1.43(4) . ?
N09H C0KM 1.56(3) . ?
N09H C0L6 1.35(4) . ?
N09M C0AL 1.39(4) . ?
N09M C0DR 1.44(4) . ?
N09M C0JO 1.37(4) . ?
N024 C0CH 1.53(3) . ?
N024 C0DU 1.47(3) . ?
N024 C09U 1.45(3) . ?
N27 C0KQ 1.48(3) . ?
N27 C08L 1.31(3) . ?
N27 C77 1.34(3) . ?
N030 C0F0 1.40(3) . ?
N030 C0G8 1.35(4) . ?
N030 C06H 1.49(3) . ?
N062 C0DJ 1.43(4) . ?
N062 C0FI 1.61(4) . ?
N062 C5AA 1.47(3) . ?
C0CH C99 1.46(3) . ?
C0DG C0HT 1.39(3) . ?
C0DJ C0JO 1.52(4) . ?
C0EZ C77 1.61(3) . ?
C0FG C0IJ 1.51(3) . ?
C0FW C08D 1.51(3) . ?
C0GB C0HA 1.56(4) . ?
C0KE C06H 1.61(4) . ?
O0C0 C36 1.26(4) . ?
O0GD C09W 1.17(3) . ?
O01E C07L 1.20(2) . ?
O01I C05G 1.25(3) . ?
O1X C0FH 1.35(3) . ?
O01Z C0JZ 1.13(3) . ?
O02F C0CX 1.23(3) . ?
O02V C0AN 1.25(3) . ?
O04P C0FR 1.23(3) . ?
O06V C09B 1.36(3) . ?
O015 C0AH 1.26(3) . ?
O020 C0GV 1.21(3) . ?
O031 C0DO 1.28(3) . ?
O035 C0DY 1.24(3) . ?
O042 C0CS 1.13(3) . ?
O049 C14 1.12(3) . ?
N0AA C0K7 1.53(3) . ?
N0AA C24 1.35(4) . ?
N0AA C36 1.37(4) . ?
N0AU C0JL 1.47(4) . ?
N0AU C14 1.38(4) . ?
N0AU C50 1.41(3) . ?
N0BF C0FL 1.47(3) . ?
N0BF C9 1.38(3) . ?
N0BF C14 1.60(4) . ?
N0BR C0HC 1.33(3) . ?
N0BR C0IL 1.50(4) . ?
N0BR C0JZ 1.40(3) . ?
N0CJ C0CS 1.40(4) . ?
N0CJ C0JL 1.40(4) . ?
N0CJ C8AA 1.39(3) . ?
N0E1 C0DO 1.44(3) . ?
N0E1 C05U 1.39(3) . ?
N0E1 C09G 1.42(3) . ?
N0F7 C0MP 1.42(4) . ?
N0F7 C09W 1.28(4) . ?
N0F7 C8AA 1.43(3) . ?
N0H2 C0CN 1.37(3) . ?
N0H2 C0FH 1.30(3) . ?
N0IF C0GV 1.31(3) . ?
N0IF C0K2 1.39(3) . ?
N0IF C9 1.51(3) . ?
N01A C05G 1.37(3) . ?
N01A C06L 1.59(3) . ?
N01A C087 1.43(3) . ?
N01R C0CX 1.51(3) . ?
N01R C06L 1.57(3) . ?
N01S C05G 1.33(3) . ?
N01S C05U 1.42(3) . ?
N01S C068 1.46(3) . ?
N01T C0CP 1.50(3) . ?
N01T C0HC 1.53(3) . ?
N01T C09B 1.12(3) . ?
N02L C0CP 1.36(3) . ?
N02L C0D1 1.54(3) . ?
N02L C07L 1.41(3) . ?
N02R C0AN 1.39(3) . ?
N02R C0HZ 1.47(3) . ?
N02R C06N 1.34(3) . ?
N03J C0HO 1.26(3) . ?
N03J C07L 1.46(3) . ?
N03J C08G 1.46(3) . ?
N03S C0AH 1.40(3) . ?
N03S C0II 1.45(3) . ?
N03S C08I 1.44(3) . ?
N03V C0D1 1.40(3) . ?
N03V C0DY 1.42(3) . ?
N03V C0IL 1.40(3) . ?
N04A C0BB 1.43(4) . ?
N04A C0FR 1.39(3) . ?
N04A C0K2 1.43(3) . ?
N04E C0CE 1.54(4) . ?
N04E C0JZ 1.39(4) . ?
N04E C6AA 1.58(3) . ?
N05J C0CE 1.50(4) . ?
N05J C0DY 1.26(3) . ?
N05J C0K7 1.47(3) . ?
N07H C0MP 1.59(4) . ?
N07H C36 1.33(4) . ?
N07H C50 1.49(4) . ?
N07S C0AN 1.32(3) . ?
N07S C05R 1.45(3) . ?
N07S C08I 1.46(3) . ?
N07Y C0BV 1.43(3) . ?
N07Y C0FR 1.36(3) . ?
N07Y C09G 1.44(3) . ?
N08T C0BB 1.59(4) . ?
N08T C0CS 1.39(4) . ?
N08T C0FL 1.45(4) . ?
N09D C0B6 1.50(3) . ?
N09D C0CX 1.27(3) . ?
N09D C0II 1.38(3) . ?
N09V C0AH 1.28(3) . ?
N09V C0HO 1.46(3) . ?
N09V C06N 1.53(3) . ?
N017 C0B6 1.52(2) . ?
N017 C0FH 1.29(3) . ?
N017 C05R 1.46(3) . ?
N047 C0HZ 1.50(3) . ?
N047 C08G 1.44(3) . ?
N047 C09B 1.39(3) . ?
N058 C0CN 1.48(3) . ?
N058 C0DO 1.34(3) . ?
N058 C087 1.45(3) . ?
N66 C6AA 1.36(4) . ?
N66 C09W 1.51(4) . ?
N66 C24 1.51(4) . ?
N095 C0BV 1.43(3) . ?
N095 C0GV 1.31(3) . ?
N095 C068 1.48(3) . ?
C0BV C0K2 1.54(3) . ?
C0CE C0IL 1.49(4) . ?
C0CP C08G 1.54(3) . ?
C0FL C0JL 1.50(4) . ?
C0MP C24 1.57(4) . ?
C05U C087 1.65(3) . ?
C06N C08I 1.60(3) . ?
O0CF C0H8 1.12(3) . ?
O00R C07D 1.24(3) . ?
O00S C01W 1.21(3) . ?
O00V C0EI 1.18(3) . ?
O00Z C70 1.25(3) . ?
O01O C0D6 1.27(3) . ?
C02X N02G 1.45(3) . ?
C02X N04C 1.39(3) . ?
O2X C0DN 1.15(3) . ?
O03D C0FE 1.16(3) . ?
O05S C0E3 1.22(3) . ?
O06T C0IW 1.14(3) . ?
O011 C0ES 1.25(3) . ?
O014 C0ET 1.14(3) . ?
O018 C61 1.15(3) . ?
O019 C037 1.33(3) . ?
O032 C0I1 1.13(3) . ?
O096 C0HN 1.23(3) . ?
N0BT C0EM 1.48(3) . ?
N0BT C0ES 1.36(3) . ?
N0BT C094 1.41(3) . ?
N0DS C0ES 1.35(3) . ?
N0DS C0FC 1.39(3) . ?
N0DS C03X 1.44(3) . ?
N00Y C0GA 1.42(4) . ?
N00Y C01W 1.39(3) . ?
N00Y C06W 1.40(3) . ?
N01G C0HU 1.45(3) . ?
N01G C08F 1.45(3) . ?
N01G C037 1.32(3) . ?
N01N C0AQ 1.39(3) . ?
N01N C0E3 1.39(3) . ?
N01N C094 1.49(3) . ?
N01U C0HN 1.22(3) . ?
N01U C09A 1.48(3) . ?
N01U C073 1.45(3) . ?
N01Y C0GL 1.56(4) . ?
N01Y C0HN 1.49(4) . ?
N01Y C0K4 1.48(3) . ?
N02G C0DN 1.50(3) . ?
N02G C0EW 1.34(3) . ?
N03H C0E3 1.38(4) . ?
N03H C0FC 1.50(3) . ?
N03H C0JQ 1.50(3) . ?
N03Z C0CG 1.42(3) . ?
N03Z C55 1.45(4) . ?
N03Z C61 1.40(4) . ?
N04C C0EQ 1.46(3) . ?
N04C C0FE 1.49(3) . ?
N04M C0DN 1.38(3) . ?
N04M C0LJ 1.46(3) . ?
N04M C08X 1.44(3) . ?
N05H C0H5 1.49(3) . ?
N05H C0H8 1.48(3) . ?
N05H C02J 1.45(2) . ?
N05I C0D6 1.33(3) . ?
N05I C0H5 1.45(3) . ?
N05I C1BA 1.41(4) . ?
N05Q C0CG 1.57(4) . ?
N05Q C0FE 1.47(3) . ?
N05Q C0K4 1.27(3) . ?
N05V C0EW 1.45(3) . ?
N05V C07D 1.31(3) . ?
N05V C9AA 1.55(4) . ?
N05Y C0AQ 1.42(3) . ?
N05Y C0BE 1.46(3) . ?
N05Y C0I1 1.40(3) . ?
N05Z C0DW 1.40(3) . ?
N05Z C0J6 1.49(3) . ?
N05Z C037 1.31(3) . ?
N06B C0CV 1.51(4) . ?
N06B C0ET 1.45(3) . ?
N06B C0JQ 1.38(3) . ?
N06Q C0EQ 1.38(3) . ?
N06Q C61 1.33(4) . ?
N06Q C9AA 1.64(4) . ?
N06S C0BQ 1.51(3) . ?
N06S C0H8 1.39(3) . ?
N06S C0LT 1.41(4) . ?
N07A C0D6 1.33(4) . ?
N07A C0HU 1.54(3) . ?
N07A C0LT 1.53(3) . ?
N07P C0CV 1.46(3) . ?
N07P C03X 1.38(3) . ?
N07P C70 1.40(4) . ?
N08B C0EI 1.40(3) . ?
N08B C0GL 1.40(4) . ?
N08B C55 1.38(4) . ?
N08C C0BQ 1.41(3) . ?
N08C C0IW 1.42(3) . ?
N08C C08F 1.39(3) . ?
N08R C0BW 1.54(4) . ?
N08R C70 1.42(4) . ?
N08R C1BA 1.37(4) . ?
N09Z C0GA 1.50(3) . ?
N09Z C0LJ 1.43(3) . ?
N09Z C07D 1.42(3) . ?
N034 C0BW 1.50(3) . ?
N034 C0ET 1.38(3) . ?
N034 C02J 1.41(3) . ?
N039 C0BE 1.46(3) . ?
N039 C0EM 1.52(3) . ?
N039 C01W 1.30(3) . ?
N043 C0DW 1.40(3) . ?
N043 C0IW 1.38(3) . ?
N043 C073 1.39(3) . ?
N059 C0I1 1.42(4) . ?
N059 C06W 1.46(3) . ?
N059 C08X 1.38(3) . ?
N092 C0EI 1.45(3) . ?
N092 C0J6 1.51(3) . ?
N092 C09A 1.45(3) . ?
C0BE C06W 1.43(3) . ?
C0BW C0CV 1.54(4) . ?
C0CG C0EQ 1.60(3) . ?
C0DW C08F 1.48(3) . ?
C0EW C0LJ 1.42(3) . ?
C0FC C094 1.50(3) . ?
C0GL C09A 1.46(3) . ?
C0H5 C0LT 1.39(3) . ?
O00F C065 1.26(3) . ?
O00I C02D 1.19(3) . ?
O00Q C0EL 1.27(3) . ?
O01P C07U 1.24(3) . ?
O2AA C43 1.29(3) . ?
O02I C06Z 1.22(3) . ?
O03B C0FZ 1.12(3) . ?
O04T C09X 1.34(4) . ?
O05F C0CC 1.20(3) . ?
O6X C0CA 1.12(3) . ?
O08S C0FT 1.26(3) . ?
O08Z C0H1 1.19(4) . ?
O021 C0B3 1.09(3) . ?
O31 C6 1.37(4) . ?
O054 C0FK 1.30(3) . ?
O063 C0JU 1.16(3) . ?
N0A1 C0ER 1.35(4) . ?
N0A1 C0EU 1.40(3) . ?
N0A1 C0JU 1.41(4) . ?
N0BA C0ER 1.54(4) . ?
N0BA C0FT 1.37(3) . ?
N0BA C35 1.57(4) . ?
N0CU C0CC 1.44(4) . ?
N0CU C0LW 1.45(3) . ?
N0CZ C0CQ 1.49(3) . ?
N0CZ C0KR 1.45(3) . ?
N0CZ C07U 1.27(4) . ?
N0DP C0FK 1.39(4) . ?
N0DP C0LH 1.61(4) . ?
N0DP C7 1.29(4) . ?
N0G4 C0AO 1.43(3) . ?
N0G4 C0FX 1.44(3) . ?
N0G4 C0FZ 1.45(4) . ?
N0GG C0J1 1.38(4) . ?
N0GG C0LH 1.38(4) . ?
N0GG C43 1.36(4) . ?
N0I3 C0B3 1.51(4) . ?
N0I3 C0HX 1.37(3) . ?
N0IE C0DL 1.39(4) . ?
N0IE C0F8 1.54(3) . ?
N0IE C0JU 1.56(4) . ?
N00J C0CA 1.36(4) . ?
N00J C0CW 1.41(3) . ?
N00J C0GF 1.45(4) . ?
N01J C06P 1.53(3) . ?
N01J C07U 1.35(3) . ?
N01L C0KW 1.42(3) . ?
N01L C02D 1.38(3) . ?
N01L C62 1.52(3) . ?
N02H C0B3 1.44(3) . ?
N02H C0CQ 1.48(3) . ?
N02H C0EH 1.51(4) . ?
N04K C0FU 1.42(3) . ?
N04K C06P 1.47(3) . ?
N04K C06Z 1.33(3) . ?
N04R C0DL 1.60(4) . ?
N04R C0FX 1.34(4) . ?
N04R C43 1.48(4) . ?
N04W C0CW 1.55(3) . ?
N04W C0EL 1.35(3) . ?
N04W C0KW 1.40(3) . ?
N05E C0AO 1.32(3) . ?
N05E C0F8 1.46(3) . ?
N05E C065 1.38(3) . ?
N05P C0EV 1.34(4) . ?
N05P C0FZ 1.48(3) . ?
N05P C0J1 1.41(3) . ?
N07V C0CA 1.40(3) . ?
N07V C0EH 1.43(4) . ?
N07V C41 1.52(3) . ?
N08O C0EC 1.39(3) . ?
N08O C08E 1.47(3) . ?
N08O C09X 1.45(4) . ?
N08Y C0CC 1.39(3) . ?
N08Y C0GF 1.45(4) . ?
N08Y C62 1.48(3) . ?
N09R C0EL 1.37(3) . ?
N09R C0KR 1.41(3) . ?
N09R C41 1.40(3) . ?
N35 C0A7 1.46(4) . ?
N35 C6 1.36(4) . ?
N35 C08E 1.46(4) . ?
N040 C3BA 1.49(3) . ?
N040 C0EC 1.44(3) . ?
N040 C0FK 1.40(3) . ?
N041 C0EU 1.51(3) . ?
N041 C07M 1.55(3) . ?
N041 C065 1.26(3) . ?
N046 C06Z 1.44(3) . ?
N046 C07M 1.49(3) . ?
N046 C35 1.41(3) . ?
N056 C0FT 1.41(4) . ?
N056 C0FU 1.37(3) . ?
N056 C0HX 1.47(3) . ?
N62 C0LW 1.38(3) . ?
N62 C09X 1.18(4) . ?
N62 C75 1.60(4) . ?
N071 C0A7 1.42(4) . ?
N071 C3BA 1.40(3) . ?
N071 C0H1 1.36(4) . ?
N082 C0EV 1.43(4) . ?
N082 C0H1 1.32(4) . ?
N082 C7 1.52(4) . ?
N090 C5 1.44(3) . ?
N090 C6 1.15(4) . ?
N090 C75 1.27(4) . ?
C3BA C7 1.54(4) . ?
N0BM C02D 1.50(3) . ?
N0BM C5 1.40(3) . ?
C0CW C41 1.53(3) . ?
C0EU C0F8 1.52(4) . ?
C0FU C35 1.57(3) . ?
C0FX C0J1 1.58(4) . ?
C08E C75 1.66(4) . ?
O0FP C0MH 1.33(3) . ?
O0GN C0M9 1.33(4) . ?
O01M C0LS 1.23(3) . ?
O02T C1AA 1.26(3) . ?
O03A C33 1.21(3) . ?
O03C C0KA 1.23(3) . ?
O03F C0K9 1.23(3) . ?
O03I C0G5 1.28(4) . ?
O03N C0GM 1.40(4) . ?
O03P C4AA 1.41(3) . ?
O3X C01B 1.24(3) . ?
O04D C0D3 1.18(3) . ?
O04U C0G2 1.18(3) . ?
O23 C19 1.25(3) . ?
O025 C0M8 1.22(3) . ?
O048 C0B2 1.28(3) . ?
N0A0 C0GM 1.37(4) . ?
N0A0 C0IK 1.39(4) . ?
N0A0 C78 1.52(4) . ?
N0AM C0E9 1.42(3) . ?
N0AM C01B 1.47(3) . ?
N0AM C65 1.44(3) . ?
N0AT C0AB 1.37(3) . ?
N0AT C19 1.35(4) . ?
N0AT C0BA 1.46(3) . ?
N0AV C01B 1.24(4) . ?
N0AV C091 1.41(3) . ?
N0AV C66 1.39(4) . ?
N0B8 C0I9 1.51(4) . ?
N0B9 C0AW 1.38(4) . ?
N0B9 C0G2 1.50(3) . ?
N0B9 C07C 1.45(3) . ?
N0BO C0JF 1.48(4) . ?
N0CT C0D7 1.51(4) . ?
N0CT C0G5 1.40(4) . ?
N0CT C0L8 1.43(4) . ?
N0EA C7AA 1.41(4) . ?
N0EA C0BA 1.56(4) . ?
N0FO C0L0 1.28(4) . ?
N0FO C66 1.51(4) . ?
N0GX C0FM 1.52(3) . ?
N0GX C0KY 1.51(4) . ?
N0GX C0LS 1.33(3) . ?
N0IG C0H3 1.43(4) . ?
N0IG C0LC 1.48(3) . ?
N0IG C0M8 1.43(3) . ?
N01V C0GE 1.47(3) . ?
N01V C33 1.42(3) . ?
N01V C052 1.35(3) . ?
N02M C0AB 1.47(3) . ?
N02M C0MJ 1.42(3) . ?
N02M C33 1.38(3) . ?
N02Z C0MT 1.49(3) . ?
N02Z C1AA 1.40(3) . ?
N02Z C091 1.45(3) . ?
N03Y C0JF 1.44(3) . ?
N03Y C0K9 1.36(3) . ?
N03Y C07C 1.48(3) . ?
N04H C0BI 1.49(3) . ?
N04H C0LS 1.40(3) . ?
N04H C04G 1.43(3) . ?
N04I C0BK 1.44(3) . ?
N04I C0M8 1.35(3) . ?
N04I C052 1.42(3) . ?
N05T C0KA 1.42(4) . ?
N05T C0MJ 1.46(4) . ?
N05T C7AA 1.45(4) . ?
N06E C0D3 1.40(3) . ?
N06E C0D7 1.46(4) . ?
N06E C0FM 1.39(3) . ?
N06U C0G2 1.32(4) . ?
N06U C0H3 1.40(4) . ?
N06U C78 1.49(4) . ?
N09F C0DZ 1.48(4) . ?
N09F C0G5 1.29(4) . ?
N09I C0GE 1.38(3) . ?
N09I C0JG 1.43(3) . ?
N09I C19 1.45(4) . ?
N013 C0E9 1.55(3) . ?
N013 C1AA 1.27(3) . ?
N013 C04G 1.43(3) . ?
N051 C0AF 1.40(3) . ?
N051 C0I9 1.42(3) . ?
N051 C0KA 1.39(3) . ?
N053 C0KY 1.46(4) . ?
N053 C0L8 1.46(4) . ?
N053 C4AA 1.28(3) . ?
N057 C0K9 1.39(3) . ?
N057 C0L0 1.48(4) . ?
N057 C0MT 1.46(3) . ?
N069 C0BI 1.44(3) . ?
N069 C4AA 1.37(3) . ?
N069 C65 1.50(3) . ?
N074 C0B2 1.38(4) . ?
N074 C0IK 1.37(4) . ?
N074 C0LC 1.52(3) . ?
N076 C0AF 1.46(3) . ?
N076 C0D3 1.41(3) . ?
N076 C0DZ 1.41(3) . ?
N077 C0B2 1.41(3) . ?
N077 C0BK 1.49(3) . ?
N077 C0JG 1.52(3) . ?
N083 C0AW 1.46(4) . ?
N083 C0GM 1.21(4) . ?
C0AB C0GE 1.56(4) . ?
C0AW C78 1.72(4) . ?
C0BI C0KY 1.66(4) . ?
C0BK C0LC 1.63(3) . ?
C0D7 C0DZ 1.74(3) . ?
C0E9 C091 1.59(4) . ?
C0I9 C7AA 1.53(4) . ?
C0JF C0L0 1.64(4) . ?
N0A2 C0FB 1.42(3) . ?
N0A2 C0J8 1.43(3) . ?
N0A2 C10 1.24(4) . ?
N1X C0DK 1.42(3) . ?
N1X C0I2 1.44(3) . ?
N1X C075 1.40(3) . ?
C0AE C0IX 1.39(4) . ?
C0AE C075 1.44(4) . ?
C0BP C0DK 1.35(4) . ?
C0BP C07G 1.22(4) . ?
C0C2 C0I2 1.48(4) . ?
C0C2 C045 1.27(4) . ?
C0C9 C0DK 1.45(4) . ?
C0C9 C0JY 1.24(4) . ?
C0EE C0JH 1.30(4) . ?
C0EE C0KD 1.48(4) . ?
C0EE C045 1.41(4) . ?
C0EX C0JY 1.31(5) . ?
C0EX C07G 1.46(5) . ?
C0EX C08M 1.76(5) . ?
C0FB C0HD 1.39(5) . ?
C0G6 C2AA 1.41(3) . ?
C0G6 C075 1.30(4) . ?
C0G9 C0I2 1.37(3) . ?
C0G9 C0JH 1.54(4) . ?
C0H0 C0HB 1.93(5) . ?
C0H0 C08M 1.37(4) . ?
C0H6 C0IX 1.30(4) . ?
C0H6 C0IY 1.67(4) . ?
C0H6 C2AA 1.44(4) . ?
C0HB C0HD 1.80(5) . ?
C0HB C10 1.67(5) . ?
C0KD C89 1.24(4) . ?
N0HM C0M3 1.75(6) . ?
N0HM C0NK 1.54(12) . ?
C0M3 C0NK 1.81(11) . ?
C0MA C0N0 1.91(6) . ?
C0MA C0NK 0.96(12) . ?
C0N0 C0EP 1.30(4) . ?
N0JI C0M0 1.72(4) . ?
N4X C0FD 1.46(3) . ?
N4X C0H7 1.40(3) . ?
N4X C09L 1.42(3) . ?
N080 C0N5 1.39(3) . ?
N080 C0NG 1.438(14) . ?
N080 C32 1.19(4) . ?
C0AA C0GH 1.72(5) . ?
C0D8 C0DX 1.45(4) . ?
C0D8 C0FJ 1.41(4) . ?
C0DE C0NA 1.42(4) . ?
C0DE C09L 1.29(3) . ?
C0DX C0H7 1.41(3) . ?
C0E4 C0JS 1.12(4) . ?
C0E4 C30 1.34(4) . ?
C0E5 C0E7 1.38(4) . ?
C0E5 C0FD 1.43(4) . ?
C0E7 C0GH 1.40(4) . ?
C0FD C088 1.46(4) . ?
C0FJ C3AA 1.23(4) . ?
C0FJ C67 1.34(4) . ?
C0FS C0GH 1.61(5) . ?
C0FS C088 1.29(4) . ?
C0GO C0H7 1.39(3) . ?
C0GO C67 1.51(4) . ?
C0IA C30 1.44(4) . ?
C0IA C32 1.44(5) . ?
C0JC N08A 1.12(5) . ?
C0JC C74 1.34(5) . ?
C0JS C0K1 1.53(4) . ?
C0JW C0KO 1.52(4) . ?
C0JW C09S 1.54(4) . ?
C0JW C74 1.43(4) . ?
C0K1 C0NA 1.45(4) . ?
C0K1 C079 1.42(4) . ?
C0KO C3AA 1.26(4) . ?
C0LA C0N5 1.38(4) . ?
C0LA C30 1.55(4) . ?
N08A C40 1.51(4) . ?
C09K C09L 1.48(4) . ?
C09K C079 1.24(4) . ?
C09S C40 1.10(4) . ?
N3X C0AY 1.50(3) . ?
N3X C0FF 1.38(3) . ?
N3X C09E 1.41(3) . ?
C0A3 C0KP 1.16(4) . ?
C0A3 C53 1.54(4) . ?
C0AY C0EF 1.37(4) . ?
C0AY C09O 1.35(4) . ?
C0BS C0DF 1.37(3) . ?
C0BS C0EY 1.44(4) . ?
C0BS C0L4 1.46(3) . ?
C0C8 C0GC 1.38(4) . ?
C0C8 C0GJ 1.41(4) . ?
C0D9 C0KX 1.45(3) . ?
C0D9 C53 1.14(4) . ?
C0DB C0N3 1.47(3) . ?
C0DB C09E 1.31(3) . ?
C0DC C0HJ 1.81(5) . ?
C0DC C0KH 1.84(5) . ?
C0DC C0LO 0.81(4) . ?
C0DF C09O 1.38(4) . ?
C0EF C0EY 1.31(4) . ?
C0FF C0GJ 1.35(3) . ?
C0FF C0IO 1.49(4) . ?
C0GC C0I0 1.42(3) . ?
C0GC C42 1.32(4) . ?
C0GI C0LG 1.05(4) . ?
C0GI C49 1.48(4) . ?
C0HJ C49 1.23(3) . ?
C0I0 C0IO 1.42(4) . ?
C0J2 C0KX 1.44(4) . ?
C0J2 C42 1.34(4) . ?
C0KH C0LO 1.36(3) . ?
C0KH C0MW 1.28(3) . ?
C0KP C27 1.36(5) . ?
C0KX C27 1.50(3) . ?
C0L4 C2BA 1.34(4) . ?
C0LG C0LN 1.63(4) . ?
C0LN C0N3 1.46(4) . ?
C0LN C08J 1.37(4) . ?
C0MW C49 1.48(4) . ?
C08J C09N 1.13(4) . ?
C09E C09N 1.46(4) . ?
N2X C0BL 1.42(3) . ?
N2X C08Q 1.44(3) . ?
N2X C093 1.43(3) . ?
N099 C0F2 1.37(3) . ?
N099 C0F5 1.49(3) . ?
N099 C0K0 1.18(4) . ?
C0AX C0GZ 1.39(4) . ?
C0AX C093 1.48(3) . ?
C0BL C0C7 1.45(4) . ?
C0BL C0GR 1.40(3) . ?
C0C7 C02Y 1.24(4) . ?
C0DV C0GZ 1.38(3) . ?
C0DV C06K 1.63(4) . ?
C0DV C09P 1.44(3) . ?
C0EJ C0J3 1.39(4) . ?
C0EJ C0KT 1.46(3) . ?
C0EJ C48 1.34(4) . ?
C0EP C07T 1.36(4) . ?
C0F2 C0I5 1.41(4) . ?
C0F3 C0F6 1.63(5) . ?
C0F3 C06K 1.35(3) . ?
C0F4 C08Q 1.27(4) . ?
C0F4 C48 1.44(3) . ?
C0F6 C0I5 1.48(5) . ?
C0F6 C0MQ 1.41(5) . ?
C0GR C0HW 1.44(4) . ?
C0HW C07T 1.33(4) . ?
C0J3 C09C 1.39(4) . ?
C0K0 C0MQ 1.60(5) . ?
C0KT C82 1.31(5) . ?
C02Y C07T 1.46(4) . ?
C08Q C09C 1.42(4) . ?
C08V C09P 1.23(4) . ?
C08V C093 1.27(3) . ?
C0CB C0HG 1.22(5) . ?
C0CB C0JA 1.28(4) . ?
C0HG C15 1.68(5) . ?
C0JA C0JB 1.98(4) . ?
C0JB C15 1.83(5) . ?
C0DH C0HV 1.27(4) . ?
C0DH C0JP 1.22(4) . ?
C0HV C0J5 1.91(4) . ?
C0JP C37 1.45(4) . ?
C0G1 C2BA 1.96(5) . ?
C0JE C0MC 2.01(5) . ?
C0K8 C34 1.00(6) . ?
C0K8 C0L9 1.70(7) . ?
C34 C89 1.65(5) . ?
C0KB C0M5 1.66(4) . ?
C0L9 C0LK 1.83(5) . ?
C0L9 C0NS 1.55(6) . ?

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
_geom_angle_publ_flag
C0AD N0AG C06C 130(2) . . ?
C0H4 N0AG C0AD 111(2) . . ?
C0H4 N0AG C06C 118(2) . . ?
C11 N0BJ C0FY 128(2) . . ?
C11 N0BJ C13 124(3) . . ?
C13 N0BJ C0FY 108(2) . . ?
C0HY N0C3 C0IV 124(2) . . ?
C0HY N0C3 C0JM 128(2) . . ?
C0IV N0C3 C0JM 105(2) . . ?
C0AI N0C5 C0BN 110.0(19) . . ?
C0AI N0C5 C0JX 124(2) . . ?
C0BN N0C5 C0JX 123(2) . . ?
C0FN N0D2 C0KF 111(2) . . ?
C0FN N0D2 C91 122(3) . . ?
C91 N0D2 C0KF 124(3) . . ?
C0BZ N0DD C0DA 120.5(19) . . ?
C0BZ N0DD C089 111(2) . . ?
C089 N0DD C0DA 121.7(19) . . ?
C21 N0E0 C0LM 116(3) . . ?
C28 N0E0 C0LM 128(3) . . ?
C28 N0E0 C21 116(3) . . ?
C0G3 N0HR C0KZ 109(2) . . ?
C0G3 N0HR C91 125(3) . . ?
C0KZ N0HR C91 120(2) . . ?
C0H4 N0ID C0HL 119(2) . . ?
C0H4 N0ID C11 120(2) . . ?
C0HL N0ID C11 121(2) . . ?
C0AJ N0J7 C0FV 121(2) . . ?
C0G3 N0JD C28 109(2) . . ?
C71 N0JD C0G3 134(3) . . ?
C71 N0JD C28 112(3) . . ?
C0AJ N01K C0BN 108.3(17) . . ?
C0AJ N01K C0CR 119(2) . . ?
C0CR N01K C0BN 126(2) . . ?
C07I N01Q C060 115.3(19) . . ?
C07I N01Q C081 112(2) . . ?
C060 N01Q C081 121(2) . . ?
C0AI N01X C081 116(2) . . ?
C0C1 N02N C0B5 108(2) . . ?
C0IP N02N C0B5 126(2) . . ?
C0IP N02N C0C1 122(2) . . ?
C0AK N02U C0CK 115(2) . . ?
C0AK N02U C0HY 128(2) . . ?
C0CK N02U C0HY 114(2) . . ?
C0J0 N03M C0D5 114(2) . . ?
C09T N03M C0D5 113(2) . . ?
C09T N03M C0J0 125.2(17) . . ?
C0C4 N04B C0JX 120(2) . . ?
C0GT N04B C0C4 110(2) . . ?
C0GT N04B C0JX 122(2) . . ?
C0C1 N04X C0IM 114(2) . . ?
C0CK N04X C0C1 120(2) . . ?
C0CK N04X C0IM 124(2) . . ?
C0F1 N05D C71 113(3) . . ?
C0IV N05D C0F1 111(2) . . ?
C0IV N05D C71 135(2) . . ?
C0HE N05W C0IM 125(3) . . ?
C0HE N05W C0JM 99(2) . . ?
C0IM N05W C0JM 133(3) . . ?
C0HS N06G C0HL 96(3) . . ?
C0AK N06J C0B5 103(2) . . ?
C0AK N06J C0J0 134(3) . . ?
C0J0 N06J C0B5 122(2) . . ?
C0F1 N07B C0LM 131(3) . . ?
C0HE N07B C0F1 106(2) . . ?
C0HE N07B C0LM 122(3) . . ?
C0AD N07F C0DA 120(2) . . ?
C0HS N07F C0AD 117(2) . . ?
C0HS N07F C0DA 122(2) . . ?
C13 N07O C0KF 105(2) . . ?
C13 N07O C57 124(3) . . ?
C57 N07O C0KF 118(3) . . ?
C0GT N07R C0IP 124(2) . . ?
C0GT N07R C09T 109(2) . . ?
C0IP N07R C09T 127(2) . . ?
C21 N07W C0KZ 115(3) . . ?
C21 N07W C57 121(3) . . ?
C57 N07W C0KZ 118(3) . . ?
C0FN N08K C0FY 108(2) . . ?
C0CR N09J C0C4 122(2) . . ?
C0D5 N09J C0C4 118(2) . . ?
C0D5 N09J C0CR 118(2) . . ?
C07I N028 C06C 117(2) . . ?
C07I N028 C089 119(2) . . ?
C089 N028 C06C 121.6(19) . . ?
C0BZ N064 C0FV 124(2) . . ?
C0BZ N064 C060 111.9(18) . . ?
C0FV N064 C060 122(2) . . ?
N0AG C0AD N07F 117(2) . . ?
N0AG C0AD C0HL 104(2) . . ?
N07F C0AD C0HL 97.6(19) . . ?
O02B C0AI N0C5 125(2) . . ?
O02B C0AI N01X 122(2) . . ?
N0C5 C0AI N01X 112(2) . . ?
N0J7 C0AJ O026 123.7(17) . . ?
N01K C0AJ O026 123.5(17) . . ?
N01K C0AJ N0J7 113(2) . . ?
N02U C0AK O084 131(3) . . ?
N02U C0AK N06J 120(3) . . ?
N06J C0AK O084 109(3) . . ?
N02N C0B5 C0CK 107.6(19) . . ?
N06J C0B5 N02N 112.9(19) . . ?
N06J C0B5 C0CK 103(2) . . ?
N0C5 C0BN N01K 109.3(17) . . ?
O03Q C0BZ N0DD 121(2) . . ?
N064 C0BZ O03Q 127(2) . . ?
N064 C0BZ N0DD 111(2) . . ?
O4X C0C1 N02N 124(3) . . ?
O4X C0C1 N04X 132(3) . . ?
N04X C0C1 N02N 104(2) . . ?
N04B C0C4 N09J 109(2) . . ?
N04B C0C4 C09T 104(2) . . ?
C09T C0C4 N09J 96(2) . . ?
N02U C0CK C0B5 98.8(18) . . ?
N04X C0CK N02U 117.1(18) . . ?
N04X C0CK C0B5 100.3(18) . . ?
N09J C0CR N01K 104(2) . . ?
O02O C0D5 N03M 128(3) . . ?
O02O C0D5 N09J 129(3) . . ?
N09J C0D5 N03M 102(2) . . ?
N0DD C0DA N07F 115.4(19) . . ?
N05D C0F1 N07B 115(2) . . ?
C0JM C0F1 N05D 105(3) . . ?
C0JM C0F1 N07B 106(3) . . ?
O05M C0FN N0D2 126(3) . . ?
O05M C0FN N08K 124(3) . . ?
N0D2 C0FN N08K 109(2) . . ?
N0J7 C0FV N064 115(2) . . ?
N08K C0FY N0BJ 108(2) . . ?
N08K C0FY C0KF 105(2) . . ?
C0KF C0FY N0BJ 104(2) . . ?
O0BC C0G3 N0HR 123(3) . . ?
O0BC C0G3 N0JD 123(3) . . ?
N0HR C0G3 N0JD 114(3) . . ?
O022 C0GT N04B 127(2) . . ?
O022 C0GT N07R 123(2) . . ?
N07R C0GT N04B 110(2) . . ?
O03T C0H4 N0AG 123(3) . . ?
N0ID C0H4 O03T 129(3) . . ?
N0ID C0H4 N0AG 107(3) . . ?
O03R C0HE N05W 119(3) . . ?
N07B C0HE O03R 123(3) . . ?
N07B C0HE N05W 118(3) . . ?
N0ID C0HL N06G 119.2(19) . . ?
N0ID C0HL C0AD 98.3(18) . . ?
C0AD C0HL N06G 114(2) . . ?
O05O C0HS N06G 122(3) . . ?
O05O C0HS N07F 124(3) . . ?
N07F C0HS N06G 114(3) . . ?
N0C3 C0HY N02U 115.3(19) . . ?
N05W C0IM N04X 110(2) . . ?
N02N C0IP N07R 118(2) . . ?
O016 C0IV N0C3 132(3) . . ?
O016 C0IV N05D 119(2) . . ?
N05D C0IV N0C3 108(2) . . ?
N06J C0J0 N03M 112(2) . . ?
N0C3 C0JM N05W 107(3) . . ?
C0F1 C0JM N0C3 111(3) . . ?
C0F1 C0JM N05W 111(3) . . ?
N0C5 C0JX N04B 111(2) . . ?
N0D2 C0KF N07O 112(2) . . ?
N0D2 C0KF C0FY 105(2) . . ?
C0FY C0KF N07O 109(2) . . ?
N0HR C0KZ N07W 107(3) . . ?
N0HR C0KZ C28 108(3) . . ?
C28 C0KZ N07W 96(3) . . ?
N0E0 C0LM N07B 115(2) . . ?
N028 C06C N0AG 112.5(19) . . ?
O01H C07I N01Q 130(2) . . ?
O01H C07I N028 127(2) . . ?
N028 C07I N01Q 103(2) . . ?
N03M C09T N07R 113(2) . . ?
N03M C09T C0C4 110(2) . . ?
N07R C09T C0C4 104(2) . . ?
N0BJ C11 N0ID 117(2) . . ?
O061 C13 N0BJ 122(3) . . ?
O061 C13 N07O 124(3) . . ?
N07O C13 N0BJ 113(3) . . ?
O06F C21 N0E0 125(3) . . ?
N07W C21 O06F 132(3) . . ?
N07W C21 N0E0 103(3) . . ?
N0E0 C28 N0JD 120(3) . . ?
N0E0 C28 C0KZ 108(3) . . ?
C0KZ C28 N0JD 100(3) . . ?
N07O C57 N07W 111(3) . . ?
N01Q C060 N064 111.9(18) . . ?
N01Q C060 C089 99.0(19) . . ?
N064 C060 C089 102.4(18) . . ?
N0JD C71 N05D 111(3) . . ?
N01X C081 N01Q 105(2) . . ?
N0DD C089 N028 115(2) . . ?
N0DD C089 C060 102.0(19) . . ?
N028 C089 C060 100(2) . . ?
C0CL N0A6 C08D 107(2) . . ?
C0KQ N0A6 C0CL 132(2) . . ?
C0KQ N0A6 C08D 120(2) . . ?
C0AL N0AR C0GW 125(3) . . ?
C0AL N0AR C0KE 119(3) . . ?
C0GW N0AR C0KE 116(2) . . ?
C0G8 N0DI C0JK 119(3) . . ?
C0G8 N0DI C0KE 117(3) . . ?
C0KE N0DI C0JK 123(3) . . ?
C0HQ N0E8 C0CH 118.5(18) . . ?
C06M N0E8 C0CH 111.5(18) . . ?
C06M N0E8 C0HQ 126(2) . . ?
C0AZ N0EB C0IJ 123.2(19) . . ?
C0GY N0EB C0AZ 123(2) . . ?
C0GY N0EB C0IJ 109(2) . . ?
C0DJ N0F9 C0D4 119(2) . . ?
C0DR N0F9 C0D4 123(3) . . ?
C0DR N0F9 C0DJ 116(2) . . ?
C0IR N0FA C09U 123(2) . . ?
C0IR N0FA C99 125(2) . . ?
C99 N0FA C09U 111(2) . . ?
C0FI N0JV C0HA 131(2) . . ?
C0FI N0JV C0IN 115(2) . . ?
C0HA N0JV C0IN 106(2) . . ?
C0DG N00N C0BY 120.8(19) . . ?
C08P N00N C0BY 114(2) . . ?
C08P N00N C0DG 120(2) . . ?
C02K N00U C08D 105(2) . . ?
C12 N00U C02K 128(3) . . ?
C12 N00U C08D 125(2) . . ?
C0G0 N01D C0FW 122.4(18) . . ?
C02K N01D C0FW 117(2) . . ?
C02K N01D C0G0 119(2) . . ?
C06M N02E C067 127(2) . . ?
C06M N02E C99 108(2) . . ?
C067 N02E C99 125(2) . . ?
C0IJ N02Q C08W 129(2) . . ?
C0IJ N02Q C097 111(2) . . ?
C097 N02Q C08W 119(2) . . ?
C0GW N02W C06H 108(2) . . ?
C0KM N02W C0GW 120(3) . . ?
C0KM N02W C06H 126(2) . . ?
C0CI N04J C0DG 105(2) . . ?
C0G0 N04J C0CI 129(2) . . ?
C0G0 N04J C0DG 123.6(17) . . ?
C0FG N04O C0IR 129(2) . . ?
C0GY N04O C0FG 109(2) . . ?
C0GY N04O C0IR 122(2) . . ?
C0GB N04Y C08W 118(2) . . ?
C027 N04Y C0GB 117(2) . . ?
C027 N04Y C08W 118(2) . . ?
C0D4 N05B C0HA 128(2) . . ?
C0D4 N05B C027 126(2) . . ?
C027 N05B C0HA 105(2) . . ?
C0JO N05K C0JK 146(3) . . ?
C5AA N05K C0JK 107(3) . . ?
C5AA N05K C0JO 104(2) . . ?
C067 N05L C0FG 127(2) . . ?
C097 N05L C0FG 112(2) . . ?
C097 N05L C067 118(2) . . ?
C0CI N06X C0HQ 127(2) . . ?
C0CI N06X C0HT 103.5(19) . . ?
C0HQ N06X C0HT 125(2) . . ?
C0BY N07K C0FW 126(2) . . ?
C0CL N07K C0BY 118(2) . . ?
C0CL N07K C0FW 114(2) . . ?
C0L6 N07Q C12 120(3) . . ?
C0L6 N07Q C77 121(3) . . ?
C77 N07Q C12 117(3) . . ?
C0EZ N08H C0F0 119(2) . . ?
C08L N08H C0EZ 109(2) . . ?
C08L N08H C0F0 126(2) . . ?
C0DU N08N C0HT 126(2) . . ?
C0DU N08N C08P 125(2) . . ?
C0HT N08N C08P 106(2) . . ?
C0AZ N08U C0GB 132(2) . . ?
C0AZ N08U C0IN 120(2) . . ?
C0IN N08U C0GB 108(2) . . ?
C0EZ N09H C0KM 125(2) . . ?
C0L6 N09H C0EZ 116(2) . . ?
C0L6 N09H C0KM 113(3) . . ?
C0AL N09M C0DR 119(3) . . ?
C0JO N09M C0AL 127(3) . . ?
C0JO N09M C0DR 111(2) . . ?
C0DU N024 C0CH 121(2) . . ?
C09U N024 C0CH 115.6(19) . . ?
C09U N024 C0DU 118(2) . . ?
C08L N27 C0KQ 123(2) . . ?
C08L N27 C77 115(2) . . ?
C77 N27 C0KQ 119(2) . . ?
C0F0 N030 C06H 127(2) . . ?
C0G8 N030 C0F0 122(3) . . ?
C0G8 N030 C06H 109(2) . . ?
C0DJ N062 C0FI 127(2) . . ?
C0DJ N062 C5AA 101(2) . . ?
C5AA N062 C0FI 127(2) . . ?
N09M C0AL N0AR 119(3) . . ?
N08U C0AZ N0EB 117(2) . . ?
N07K C0BY N00N 112(2) . . ?
N0E8 C0CH N024 109.2(16) . . ?
C99 C0CH N0E8 103.1(17) . . ?
C99 C0CH N024 101.0(18) . . ?
O00H C0CI N04J 121(2) . . ?
O00H C0CI N06X 124(2) . . ?
N06X C0CI N04J 115(2) . . ?
O050 C0CL N0A6 119(3) . . ?
O050 C0CL N07K 131(3) . . ?
N07K C0CL N0A6 109(2) . . ?
N05B C0D4 N0F9 116(2) . . ?
N04J C0DG N00N 110.6(19) . . ?
C0HT C0DG N00N 97(2) . . ?
C0HT C0DG N04J 106.9(19) . . ?
N0F9 C0DJ C0JO 99(2) . . ?
N062 C0DJ N0F9 115(2) . . ?
N062 C0DJ C0JO 101(2) . . ?
O036 C0DR N0F9 128(3) . . ?
O036 C0DR N09M 126(3) . . ?
N0F9 C0DR N09M 106(3) . . ?
N08N C0DU N024 110(2) . . ?
N08H C0EZ C77 99(2) . . ?
N09H C0EZ N08H 107(2) . . ?
N09H C0EZ C77 100(2) . . ?
N030 C0F0 N08H 107(2) . . ?
N04O C0FG N05L 120(2) . . ?
N04O C0FG C0IJ 109(2) . . ?
N05L C0FG C0IJ 107(2) . . ?
N0JV C0FI N062 102(2) . . ?
N01D C0FW C08D 103.6(19) . . ?
N07K C0FW N01D 113.3(18) . . ?
N07K C0FW C08D 102.1(19) . . ?
N04J C0G0 N01D 115.3(17) . . ?
O04Q C0G8 N030 121(3) . . ?
N0DI C0G8 O04Q 125(3) . . ?
N0DI C0G8 N030 112(3) . . ?
N04Y C0GB N08U 115.9(18) . . ?
N04Y C0GB C0HA 99(2) . . ?
N08U C0GB C0HA 106(2) . . ?
O072 C0GW N0AR 127(3) . . ?
O072 C0GW N02W 125(3) . . ?
N02W C0GW N0AR 109(3) . . ?
O078 C0GY N0EB 120(3) . . ?
O078 C0GY N04O 127(2) . . ?
N0EB C0GY N04O 112(2) . . ?
N0JV C0HA C0GB 107(2) . . ?
N05B C0HA N0JV 114.7(19) . . ?
N05B C0HA C0GB 107(2) . . ?
N06X C0HQ N0E8 119(2) . . ?
N08N C0HT N06X 116.2(19) . . ?
C0DG C0HT N06X 109(2) . . ?
C0DG C0HT N08N 112(2) . . ?
N0EB C0IJ C0FG 98.4(19) . . ?
N02Q C0IJ N0EB 113(2) . . ?
N02Q C0IJ C0FG 104(2) . . ?
O09Y C0IN N0JV 116(2) . . ?
O09Y C0IN N08U 131(3) . . ?
N08U C0IN N0JV 113.0(19) . . ?
N0FA C0IR N04O 117(2) . . ?
N05K C0JK N0DI 106(2) . . ?
N05K C0JO C0DJ 113(3) . . ?
N09M C0JO N05K 108(2) . . ?
N09M C0JO C0DJ 107(3) . . ?
N0AR C0KE C06H 96(2) . . ?
N0DI C0KE N0AR 115(3) . . ?
N0DI C0KE C06H 103(2) . . ?
N02W C0KM N09H 113(3) . . ?
N0A6 C0KQ N27 113(2) . . ?
O0BD C0L6 N09H 130(3) . . ?
N07Q C0L6 O0BD 128(3) . . ?
N07Q C0L6 N09H 102(3) . . ?
O00G C02K N00U 120(3) . . ?
O00G C02K N01D 130(3) . . ?
N01D C02K N00U 109(2) . . ?
O17 C5AA N062 97(3) . . ?
N05K C5AA O17 142(3) . . ?
N05K C5AA N062 120(3) . . ?
N02W C06H N030 112(2) . . ?
N02W C06H C0KE 110(2) . . ?
N030 C06H C0KE 99(2) . . ?
O5X C06M N0E8 125(2) . . ?
O5X C06M N02E 124(2) . . ?
N0E8 C06M N02E 110(2) . . ?
N0A6 C08D N00U 110.7(19) . . ?
N0A6 C08D C0FW 107(2) . . ?
C0FW C08D N00U 105.4(19) . . ?
O04F C08L N08H 121(3) . . ?
O04F C08L N27 128(3) . . ?
N27 C08L N08H 111(2) . . ?
O03W C08P N00N 142(3) . . ?
O03W C08P N08N 114(3) . . ?
N00N C08P N08N 104(2) . . ?
N02Q C08W N04Y 109.9(19) . . ?
O02P C09U N0FA 125(3) . . ?
O02P C09U N024 134(3) . . ?
N024 C09U N0FA 101(2) . . ?
N00U C12 N07Q 110(2) . . ?
O00L C027 N04Y 131(3) . . ?
O00L C027 N05B 117(3) . . ?
N04Y C027 N05B 111(2) . . ?
N05L C067 N02E 112(2) . . ?
N07Q C77 C0EZ 98(2) . . ?
N27 C77 N07Q 116(3) . . ?
N27 C77 C0EZ 105(2) . . ?
O03E C097 N02Q 125(3) . . ?
O03E C097 N05L 129(3) . . ?
N05L C097 N02Q 106(2) . . ?
C24 N0AA C0K7 129(3) . . ?
C24 N0AA C36 107(2) . . ?
C36 N0AA C0K7 121(2) . . ?
C14 N0AU C0JL 117(2) . . ?
C14 N0AU C50 114(3) . . ?
C50 N0AU C0JL 124(3) . . ?
C0FL N0BF C14 106(2) . . ?
C9 N0BF C0FL 133(2) . . ?
C9 N0BF C14 120(2) . . ?
C0HC N0BR C0IL 123(2) . . ?
C0HC N0BR C0JZ 116(3) . . ?
C0JZ N0BR C0IL 119(2) . . ?
C0JL N0CJ C0CS 116(2) . . ?
C0JL N0CJ C8AA 127(3) . . ?
C8AA N0CJ C0CS 114(2) . . ?
C05U N0E1 C0DO 107.4(19) . . ?
C05U N0E1 C09G 120.0(17) . . ?
C09G N0E1 C0DO 125(2) . . ?
C0MP N0F7 C8AA 121(2) . . ?
C09W N0F7 C0MP 111(2) . . ?
C09W N0F7 C8AA 126(3) . . ?
C0FH N0H2 C0CN 127(2) . . ?
C0GV N0IF C0K2 117(2) . . ?
C0GV N0IF C9 118(2) . . ?
C0K2 N0IF C9 121(2) . . ?
C05G N01A C06L 114.9(19) . . ?
C05G N01A C087 114.5(18) . . ?
C087 N01A C06L 118(2) . . ?
C0CX N01R C06L 108.3(18) . . ?
C05G N01S C05U 117(2) . . ?
C05G N01S C068 119(2) . . ?
C05U N01S C068 120(2) . . ?
C0CP N01T C0HC 117(2) . . ?
C09B N01T C0CP 116(2) . . ?
C09B N01T C0HC 127(2) . . ?
C0CP N02L C0D1 124(2) . . ?
C0CP N02L C07L 116(2) . . ?
C07L N02L C0D1 117(2) . . ?
C0AN N02R C0HZ 121(2) . . ?
C06N N02R C0AN 112(2) . . ?
C06N N02R C0HZ 121.4(19) . . ?
C0HO N03J C07L 125(2) . . ?
C0HO N03J C08G 124(2) . . ?
C07L N03J C08G 107.0(19) . . ?
C0AH N03S C0II 124.6(19) . . ?
C0AH N03S C08I 111.4(17) . . ?
C0II N03S C08I 119(2) . . ?
C0D1 N03V C0DY 122(2) . . ?
C0D1 N03V C0IL 129(2) . . ?
C0IL N03V C0DY 108(2) . . ?
C0BB N04A C0K2 124(3) . . ?
C0FR N04A C0BB 121(2) . . ?
C0FR N04A C0K2 114(2) . . ?
C0CE N04E C6AA 106(2) . . ?
C0JZ N04E C0CE 123(2) . . ?
C0JZ N04E C6AA 131(2) . . ?
C0DY N05J C0CE 113(2) . . ?
C0DY N05J C0K7 124(3) . . ?
C0K7 N05J C0CE 122(2) . . ?
C36 N07H C0MP 115(3) . . ?
C36 N07H C50 121(3) . . ?
C50 N07H C0MP 122(2) . . ?
C0AN N07S C05R 120(2) . . ?
C0AN N07S C08I 114.3(18) . . ?
C05R N07S C08I 126(2) . . ?
C0BV N07Y C09G 127(2) . . ?
C0FR N07Y C0BV 112(2) . . ?
C0FR N07Y C09G 117(2) . . ?
C0CS N08T C0BB 114(3) . . ?
C0CS N08T C0FL 121(3) . . ?
C0FL N08T C0BB 120(3) . . ?
C0CX N09D C0B6 115.6(17) . . ?
C0CX N09D C0II 129(2) . . ?
C0II N09D C0B6 115.7(18) . . ?
C0AH N09V C0HO 129(2) . . ?
C0AH N09V C06N 113(2) . . ?
C0HO N09V C06N 117.2(18) . . ?
C0FH N017 C0B6 106.2(16) . . ?
C0FH N017 C05R 125(2) . . ?
C05R N017 C0B6 121.6(18) . . ?
C08G N047 C0HZ 115.9(19) . . ?
C09B N047 C0HZ 132(2) . . ?
C09B N047 C08G 112(2) . . ?
C0DO N058 C0CN 123(2) . . ?
C0DO N058 C087 114.3(19) . . ?
C087 N058 C0CN 121(2) . . ?
C6AA N66 C09W 126(3) . . ?
C6AA N66 C24 121(3) . . ?
C09W N66 C24 110(2) . . ?
C0BV N095 C068 124(2) . . ?
C0GV N095 C0BV 109(2) . . ?
C0GV N095 C068 126(2) . . ?
O015 C0AH N03S 126(2) . . ?
O015 C0AH N09V 124(2) . . ?
N09V C0AH N03S 110(2) . . ?
O02V C0AN N02R 128(2) . . ?
O02V C0AN N07S 123(2) . . ?
N07S C0AN N02R 109(2) . . ?
N09D C0B6 N017 114.5(16) . . ?
N04A C0BB N08T 115(3) . . ?
N07Y C0BV C0K2 106(2) . . ?
N095 C0BV N07Y 114(2) . . ?
N095 C0BV C0K2 106(2) . . ?
N04E C0CE N05J 123(2) . . ?
N04E C0CE C0IL 97(2) . . ?
N05J C0CE C0IL 100(2) . . ?
N0H2 C0CN N058 115(2) . . ?
N01T C0CP C08G 100.7(19) . . ?
N02L C0CP N01T 115.5(18) . . ?
N02L C0CP C08G 102.7(19) . . ?
O042 C0CS N0CJ 131(3) . . ?
O042 C0CS N08T 131(3) . . ?
N08T C0CS N0CJ 97(3) . . ?
O02F C0CX N01R 123(2) . . ?
O02F C0CX N09D 128(2) . . ?
N09D C0CX N01R 108(2) . . ?
N03V C0D1 N02L 114(2) . . ?
O031 C0DO N0E1 117(3) . . ?
O031 C0DO N058 132(2) . . ?
N058 C0DO N0E1 111.2(19) . . ?
O035 C0DY N03V 124(2) . . ?
O035 C0DY N05J 126(3) . . ?
N05J C0DY N03V 110(2) . . ?
N0H2 C0FH O1X 123(2) . . ?
N017 C0FH O1X 120(2) . . ?
N017 C0FH N0H2 118(2) . . ?
N0BF C0FL C0JL 110(2) . . ?
N08T C0FL N0BF 112(2) . . ?
N08T C0FL C0JL 96(2) . . ?
O04P C0FR N04A 122(2) . . ?
O04P C0FR N07Y 132(3) . . ?
N07Y C0FR N04A 107(2) . . ?
O020 C0GV N0IF 125(2) . . ?
O020 C0GV N095 126(2) . . ?
N0IF C0GV N095 109(2) . . ?
N0BR C0HC N01T 120.3(19) . . ?
N03J C0HO N09V 117(2) . . ?
N02R C0HZ N047 118(2) . . ?
N09D C0II N03S 120.3(19) . . ?
N0BR C0IL C0CE 104(2) . . ?
N03V C0IL N0BR 113(2) . . ?
N03V C0IL C0CE 108(2) . . ?
N0AU C0JL C0FL 103(2) . . ?
N0CJ C0JL N0AU 117(2) . . ?
N0CJ C0JL C0FL 107(2) . . ?
O01Z C0JZ N0BR 141(3) . . ?
O01Z C0JZ N04E 123(3) . . ?
N04E C0JZ N0BR 95(2) . . ?
N0IF C0K2 N04A 116.9(19) . . ?
N0IF C0K2 C0BV 98.5(19) . . ?
N04A C0K2 C0BV 101.3(19) . . ?
N05J C0K7 N0AA 108(2) . . ?
N0F7 C0MP N07H 114(3) . . ?
N0F7 C0MP C24 111(2) . . ?
C24 C0MP N07H 90(2) . . ?
O01I C05G N01A 126(2) . . ?
O01I C05G N01S 128(2) . . ?
N01S C05G N01A 105.2(19) . . ?
N07S C05R N017 112(2) . . ?
N0E1 C05U N01S 113.4(19) . . ?
N0E1 C05U C087 107.5(16) . . ?
N01S C05U C087 100.3(17) . . ?
N66 C6AA N04E 119(2) . . ?
N01R C06L N01A 98.3(18) . . ?
N02R C06N N09V 118(2) . . ?
N02R C06N C08I 106.7(18) . . ?
N09V C06N C08I 99.6(16) . . ?
O01E C07L N02L 132(2) . . ?
O01E C07L N03J 122(2) . . ?
N02L C07L N03J 105.9(19) . . ?
N03J C08G C0CP 107.8(19) . . ?
N047 C08G N03J 118.2(17) . . ?
N047 C08G C0CP 100.1(18) . . ?
N03S C08I N07S 114.6(17) . . ?
N03S C08I C06N 102.7(18) . . ?
N07S C08I C06N 97.8(18) . . ?
N0BF C9 N0IF 108(2) . . ?
O06V C09B N047 108(2) . . ?
N01T C09B O06V 141(3) . . ?
N01T C09B N047 111(2) . . ?
N0E1 C09G N07Y 111.0(19) . . ?
O0GD C09W N0F7 131(3) . . ?
O0GD C09W N66 119(3) . . ?
N0F7 C09W N66 110(3) . . ?
O049 C14 N0AU 135(3) . . ?
O049 C14 N0BF 121(3) . . ?
N0AU C14 N0BF 104(2) . . ?
N0AA C24 N66 112(2) . . ?
N0AA C24 C0MP 117(2) . . ?
C0MP C24 N66 98(2) . . ?
O0C0 C36 N0AA 120(3) . . ?
O0C0 C36 N07H 128(3) . . ?
N07H C36 N0AA 111(3) . . ?
N0AU C50 N07H 112(2) . . ?
N01S C068 N095 112(2) . . ?
N01A C087 N058 112.6(18) . . ?
N01A C087 C05U 98.8(18) . . ?
N058 C087 C05U 98.5(18) . . ?
N04C C02X N02G 113.4(16) . . ?
C0ES N0BT C0EM 116(2) . . ?
C0ES N0BT C094 111.1(19) . . ?
C094 N0BT C0EM 122.9(19) . . ?
C0ES N0DS C0FC 112(2) . . ?
C0ES N0DS C03X 126(3) . . ?
C0FC N0DS C03X 121(2) . . ?
C0GA N00Y C06W 130(2) . . ?
C01W N00Y C0GA 119(2) . . ?
C01W N00Y C06W 106(2) . . ?
C0HU N01G C08F 123(2) . . ?
C037 N01G C0HU 123(3) . . ?
C037 N01G C08F 110(2) . . ?
C0AQ N01N C094 128(2) . . ?
C0E3 N01N C0AQ 123(2) . . ?
C0E3 N01N C094 108(2) . . ?
C0HN N01U C09A 116(2) . . ?
C0HN N01U C073 116(2) . . ?
C073 N01U C09A 125(2) . . ?
C0HN N01Y C0GL 107(2) . . ?
C0K4 N01Y C0GL 120(2) . . ?
C0K4 N01Y C0HN 132(2) . . ?
C02X N02G C0DN 114.2(19) . . ?
C0EW N02G C02X 131(2) . . ?
C0EW N02G C0DN 113(2) . . ?
C0E3 N03H C0FC 116(2) . . ?
C0E3 N03H C0JQ 122(2) . . ?
C0JQ N03H C0FC 121(2) . . ?
C0CG N03Z C55 120(2) . . ?
C61 N03Z C0CG 114(2) . . ?
C61 N03Z C55 121(3) . . ?
C02X N04C C0EQ 128.2(19) . . ?
C02X N04C C0FE 117.7(18) . . ?
C0EQ N04C C0FE 113.1(17) . . ?
C0DN N04M C0LJ 114(2) . . ?
C0DN N04M C08X 111(2) . . ?
C0LJ N04M C08X 128(2) . . ?
C0H8 N05H C0H5 107.1(18) . . ?
C02J N05H C0H5 123.4(18) . . ?
C02J N05H C0H8 123(2) . . ?
C0D6 N05I C0H5 110(2) . . ?
C0D6 N05I C1BA 122(3) . . ?
C1BA N05I C0H5 127(2) . . ?
C0FE N05Q C0CG 108(2) . . ?
C0K4 N05Q C0CG 133(2) . . ?
C0K4 N05Q C0FE 118(2) . . ?
C0EW N05V C9AA 124(2) . . ?
C07D N05V C0EW 110(2) . . ?
C07D N05V C9AA 121(2) . . ?
C0AQ N05Y C0BE 119.6(18) . . ?
C0I1 N05Y C0AQ 122(2) . . ?
C0I1 N05Y C0BE 112.4(19) . . ?
C0DW N05Z C0J6 125(2) . . ?
C037 N05Z C0DW 109(2) . . ?
C037 N05Z C0J6 121(2) . . ?
C0ET N06B C0CV 113(2) . . ?
C0JQ N06B C0CV 129(2) . . ?
C0JQ N06B C0ET 116(2) . . ?
C0EQ N06Q C9AA 118(2) . . ?
C61 N06Q C0EQ 121(2) . . ?
C61 N06Q C9AA 120(2) . . ?
C0H8 N06S C0BQ 113(2) . . ?
C0H8 N06S C0LT 110(2) . . ?
C0LT N06S C0BQ 129(2) . . ?
C0D6 N07A C0HU 125(2) . . ?
C0D6 N07A C0LT 112(2) . . ?
C0LT N07A C0HU 119(2) . . ?
C03X N07P C0CV 123(2) . . ?
C03X N07P C70 124(2) . . ?
C70 N07P C0CV 107(2) . . ?
C0GL N08B C0EI 112(2) . . ?
C55 N08B C0EI 122(2) . . ?
C55 N08B C0GL 124(2) . . ?
C0IW N08C C0BQ 120(2) . . ?
C08F N08C C0BQ 127(2) . . ?
C08F N08C C0IW 111.9(18) . . ?
C70 N08R C0BW 101(2) . . ?
C1BA N08R C0BW 131(2) . . ?
C1BA N08R C70 127(3) . . ?
C0LJ N09Z C0GA 129(2) . . ?
C0LJ N09Z C07D 108.1(19) . . ?
C07D N09Z C0GA 120(2) . . ?
C0ET N034 C0BW 105.9(18) . . ?
C0ET N034 C02J 126.9(19) . . ?
C02J N034 C0BW 122(2) . . ?
C0BE N039 C0EM 119.2(17) . . ?
C01W N039 C0BE 114.2(19) . . ?
C01W N039 C0EM 124(2) . . ?
C0IW N043 C0DW 109.5(19) . . ?
C0IW N043 C073 123(2) . . ?
C073 N043 C0DW 125(2) . . ?
C0I1 N059 C06W 104.0(19) . . ?
C08X N059 C0I1 120(2) . . ?
C08X N059 C06W 135(2) . . ?
C0EI N092 C0J6 118.2(19) . . ?
C0EI N092 C09A 110.1(17) . . ?
C09A N092 C0J6 124.1(19) . . ?
N01N C0AQ N05Y 114.4(19) . . ?
N039 C0BE N05Y 111.0(18) . . ?
C06W C0BE N05Y 100.3(19) . . ?
C06W C0BE N039 99.3(18) . . ?
N08C C0BQ N06S 113(2) . . ?
N034 C0BW N08R 113.0(18) . . ?
N034 C0BW C0CV 113(2) . . ?
C0CV C0BW N08R 108(2) . . ?
N03Z C0CG N05Q 107.9(19) . . ?
N03Z C0CG C0EQ 102(2) . . ?
N05Q C0CG C0EQ 106(2) . . ?
N06B C0CV C0BW 97(2) . . ?
N07P C0CV N06B 104(2) . . ?
N07P C0CV C0BW 104(2) . . ?
O01O C0D6 N05I 119(3) . . ?
O01O C0D6 N07A 132(3) . . ?
N07A C0D6 N05I 108(3) . . ?
O2X C0DN N02G 125(2) . . ?
O2X C0DN N04M 135(3) . . ?
N04M C0DN N02G 99(2) . . ?
N05Z C0DW C08F 107(2) . . ?
N043 C0DW N05Z 118(2) . . ?
N043 C0DW C08F 108(2) . . ?
O05S C0E3 N01N 127(3) . . ?
O05S C0E3 N03H 126(3) . . ?
N01N C0E3 N03H 107(2) . . ?
O00V C0EI N08B 127(2) . . ?
O00V C0EI N092 129(2) . . ?
N08B C0EI N092 104(2) . . ?
N0BT C0EM N039 111.2(17) . . ?
N04C C0EQ C0CG 104(2) . . ?
N06Q C0EQ N04C 121(2) . . ?
N06Q C0EQ C0CG 99(2) . . ?
O011 C0ES N0BT 129(2) . . ?
O011 C0ES N0DS 123(3) . . ?
N0DS C0ES N0BT 107(2) . . ?
O014 C0ET N06B 127(2) . . ?
O014 C0ET N034 123(2) . . ?
N034 C0ET N06B 110.0(19) . . ?
N02G C0EW N05V 117(2) . . ?
N02G C0EW C0LJ 109(2) . . ?
C0LJ C0EW N05V 107(2) . . ?
N0DS C0FC N03H 119(2) . . ?
N0DS C0FC C094 104.5(19) . . ?
C094 C0FC N03H 98.1(19) . . ?
O03D C0FE N04C 126.2(19) . . ?
O03D C0FE N05Q 124(2) . . ?
N05Q C0FE N04C 108.8(18) . . ?
N00Y C0GA N09Z 111(2) . . ?
N08B C0GL N01Y 116(2) . . ?
N08B C0GL C09A 108(2) . . ?
C09A C0GL N01Y 102(2) . . ?
N05I C0H5 N05H 109.6(18) . . ?
C0LT C0H5 N05H 105(2) . . ?
C0LT C0H5 N05I 110(2) . . ?
O0CF C0H8 N05H 125(3) . . ?
O0CF C0H8 N06S 130(3) . . ?
N06S C0H8 N05H 104(2) . . ?
O096 C0HN N01Y 113(3) . . ?
N01U C0HN O096 139(3) . . ?
N01U C0HN N01Y 108(3) . . ?
N01G C0HU N07A 116(2) . . ?
O032 C0I1 N05Y 128(3) . . ?
O032 C0I1 N059 121(2) . . ?
N05Y C0I1 N059 109(2) . . ?
O06T C0IW N08C 121(2) . . ?
O06T C0IW N043 130(2) . . ?
N043 C0IW N08C 107(2) . . ?
N05Z C0J6 N092 108.1(18) . . ?
N06B C0JQ N03H 116(2) . . ?
N05Q C0K4 N01Y 113(2) . . ?
N09Z C0LJ N04M 109.0(19) . . ?
N09Z C0LJ C0EW 105(2) . . ?
C0EW C0LJ N04M 103(2) . . ?
N06S C0LT N07A 108.2(19) . . ?
C0H5 C0LT N06S 110(2) . . ?
C0H5 C0LT N07A 100(2) . . ?
O00S C01W N00Y 126(2) . . ?
O00S C01W N039 124(2) . . ?
N039 C01W N00Y 109(2) . . ?
N034 C02J N05H 108.5(15) . . ?
N07P C03X N0DS 113(2) . . ?
N00Y C06W N059 114(2) . . ?
N00Y C06W C0BE 111(2) . . ?
C0BE C06W N059 113(2) . . ?
O00R C07D N05V 125(3) . . ?
O00R C07D N09Z 125(2) . . ?
N05V C07D N09Z 109(2) . . ?
N01G C08F C0DW 101.2(19) . . ?
N08C C08F N01G 118(2) . . ?
N08C C08F C0DW 104(2) . . ?
N059 C08X N04M 112(2) . . ?
N092 C09A N01U 109.6(16) . . ?
C0GL C09A N01U 106(2) . . ?
C0GL C09A N092 104.3(19) . . ?
O019 C037 N01G 122(2) . . ?
N05Z C037 O019 124(2) . . ?
N05Z C037 N01G 112(2) . . ?
N08B C55 N03Z 113(3) . . ?
O018 C61 N03Z 127(3) . . ?
O018 C61 N06Q 131(3) . . ?
N06Q C61 N03Z 102(3) . . ?
O00Z C70 N07P 123(3) . . ?
O00Z C70 N08R 120(3) . . ?
N07P C70 N08R 117(3) . . ?
N043 C073 N01U 115.5(19) . . ?
N0BT C094 N01N 111.5(18) . . ?
N0BT C094 C0FC 103.6(19) . . ?
C0FC C094 N01N 111(2) . . ?
C0ER N0A1 C0EU 134(3) . . ?
C0ER N0A1 C0JU 113(3) . . ?
C0EU N0A1 C0JU 111(2) . . ?
C0ER N0BA C35 121(2) . . ?
C0FT N0BA C0ER 119(2) . . ?
C0FT N0BA C35 109(2) . . ?
C0CC N0CU C0LW 121(2) . . ?
C0KR N0CZ C0CQ 116(2) . . ?
C07U N0CZ C0CQ 114(2) . . ?
C07U N0CZ C0KR 128(3) . . ?
C0FK N0DP C0LH 108(2) . . ?
C7 N0DP C0FK 121(3) . . ?
C7 N0DP C0LH 128(3) . . ?
C0AO N0G4 C0FX 122(2) . . ?
C0FZ N0G4 C0AO 120(2) . . ?
C0FZ N0G4 C0FX 117(2) . . ?
C0LH N0GG C0J1 141(3) . . ?
C0LH N0GG C43 109(3) . . ?
C43 N0GG C0J1 107(3) . . ?
C0HX N0I3 C0B3 117(2) . . ?
C0DL N0IE C0F8 132(2) . . ?
C0DL N0IE C0JU 112(2) . . ?
C0F8 N0IE C0JU 105(2) . . ?
C0CA N00J C0CW 115(2) . . ?
C0CA N00J C0GF 119(2) . . ?
C0CW N00J C0GF 123(2) . . ?
C07U N01J C06P 124(2) . . ?
C0KW N01L C62 125(2) . . ?
C02D N01L C0KW 121(2) . . ?
C02D N01L C62 112(2) . . ?
C0B3 N02H C0CQ 115.0(19) . . ?
C0B3 N02H C0EH 120(2) . . ?
C0CQ N02H C0EH 117(2) . . ?
C0FU N04K C06P 123(2) . . ?
C06Z N04K C0FU 115(2) . . ?
C06Z N04K C06P 116(2) . . ?
C0FX N04R C0DL 128(2) . . ?
C0FX N04R C43 109(3) . . ?
C43 N04R C0DL 119(2) . . ?
C0EL N04W C0CW 107(2) . . ?
C0EL N04W C0KW 130(2) . . ?
C0KW N04W C0CW 120.5(18) . . ?
C0AO N05E C0F8 127(2) . . ?
C0AO N05E C065 127(2) . . ?
C065 N05E C0F8 103(2) . . ?
C0EV N05P C0FZ 123(3) . . ?
C0EV N05P C0J1 117(3) . . ?
C0J1 N05P C0FZ 112(2) . . ?
C0CA N07V C0EH 124(2) . . ?
C0CA N07V C41 115(2) . . ?
C0EH N07V C41 119(2) . . ?
C0EC N08O C08E 122(3) . . ?
C0EC N08O C09X 130(3) . . ?
C09X N08O C08E 103(2) . . ?
C0CC N08Y C0GF 119(3) . . ?
C0CC N08Y C62 109(2) . . ?
C0GF N08Y C62 126(2) . . ?
C0EL N09R C0KR 123(2) . . ?
C0EL N09R C41 108(2) . . ?
C41 N09R C0KR 120(2) . . ?
C6 N35 C0A7 129(3) . . ?
C6 N35 C08E 110(2) . . ?
C08E N35 C0A7 118(3) . . ?
C0EC N040 C3BA 125(2) . . ?
C0FK N040 C3BA 111(2) . . ?
C0FK N040 C0EC 121(2) . . ?
C0EU N041 C07M 115(2) . . ?
C065 N041 C0EU 118(2) . . ?
C065 N041 C07M 121(2) . . ?
C06Z N046 C07M 122(2) . . ?
C35 N046 C06Z 112(2) . . ?
C35 N046 C07M 124(2) . . ?
C0FT N056 C0HX 122(2) . . ?
C0FU N056 C0FT 115(2) . . ?
C0FU N056 C0HX 123(2) . . ?
C0LW N62 C75 116(2) . . ?
C09X N62 C0LW 133(3) . . ?
C09X N62 C75 111(3) . . ?
C0A7 N071 C3BA 123(2) . . ?
C0H1 N071 C0A7 124(3) . . ?
C0H1 N071 C3BA 106(2) . . ?
C0EV N082 C7 111(3) . . ?
C0H1 N082 C0EV 135(3) . . ?
C0H1 N082 C7 113(2) . . ?
C6 N090 C5 125(3) . . ?
C6 N090 C75 118(3) . . ?
C75 N090 C5 116(3) . . ?
N071 C0A7 N35 117(3) . . ?
N05E C0AO N0G4 117(2) . . ?
O021 C0B3 N0I3 133(3) . . ?
O021 C0B3 N02H 129(3) . . ?
N02H C0B3 N0I3 98(2) . . ?
N040 C3BA C7 103(2) . . ?
N071 C3BA N040 112(2) . . ?
N071 C3BA C7 112(2) . . ?
C5 N0BM C02D 118(2) . . ?
O6X C0CA N00J 136(3) . . ?
O6X C0CA N07V 120(3) . . ?
N00J C0CA N07V 104(2) . . ?
O05F C0CC N0CU 128(3) . . ?
O05F C0CC N08Y 127(3) . . ?
N08Y C0CC N0CU 104(2) . . ?
N0CZ C0CQ N02H 115.4(18) . . ?
N00J C0CW N04W 117(2) . . ?
N00J C0CW C41 107.8(19) . . ?
C41 C0CW N04W 100.2(18) . . ?
N0IE C0DL N04R 102(2) . . ?
N08O C0EC N040 112(2) . . ?
N07V C0EH N02H 109(3) . . ?
O00Q C0EL N04W 122(2) . . ?
O00Q C0EL N09R 124(2) . . ?
N04W C0EL N09R 114(2) . . ?
N0A1 C0ER N0BA 108(3) . . ?
N0A1 C0EU N041 114(2) . . ?
N0A1 C0EU C0F8 110(2) . . ?
N041 C0EU C0F8 93(2) . . ?
N05P C0EV N082 118(3) . . ?
N0IE C0F8 C0EU 105(2) . . ?
N05E C0F8 N0IE 108(2) . . ?
N05E C0F8 C0EU 113(2) . . ?
O054 C0FK N0DP 132(2) . . ?
O054 C0FK N040 126(2) . . ?
N0DP C0FK N040 102(2) . . ?
O08S C0FT N0BA 121(3) . . ?
O08S C0FT N056 130(2) . . ?
N0BA C0FT N056 108(2) . . ?
N04K C0FU C35 103(2) . . ?
N056 C0FU N04K 116(2) . . ?
N056 C0FU C35 105(2) . . ?
N0G4 C0FX C0J1 101(2) . . ?
N04R C0FX N0G4 117(3) . . ?
N04R C0FX C0J1 103(2) . . ?
O03B C0FZ N0G4 128(3) . . ?
O03B C0FZ N05P 130(3) . . ?
N0G4 C0FZ N05P 101(2) . . ?
N08Y C0GF N00J 110(2) . . ?
O08Z C0H1 N071 123(3) . . ?
O08Z C0H1 N082 124(3) . . ?
N082 C0H1 N071 113(3) . . ?
N0I3 C0HX N056 123(2) . . ?
N0GG C0J1 N05P 105(2) . . ?
N0GG C0J1 C0FX 109(3) . . ?
N05P C0J1 C0FX 107(2) . . ?
O063 C0JU N0A1 132(3) . . ?
O063 C0JU N0IE 120(3) . . ?
N0A1 C0JU N0IE 108(2) . . ?
N09R C0KR N0CZ 120(2) . . ?
N04W C0KW N01L 112.6(18) . . ?
N0GG C0LH N0DP 107(2) . . ?
N62 C0LW N0CU 117(2) . . ?
O00I C02D N01L 128(2) . . ?
O00I C02D N0BM 127(2) . . ?
N01L C02D N0BM 105(2) . . ?
N0BM C5 N090 112(2) . . ?
O31 C6 N35 115(3) . . ?
N090 C6 O31 132(4) . . ?
N090 C6 N35 113(3) . . ?
N04K C06P N01J 108(2) . . ?
O02I C06Z N04K 130(3) . . ?
O02I C06Z N046 123(2) . . ?
N04K C06Z N046 106(2) . . ?
N0DP C7 N082 108(3) . . ?
N0DP C7 C3BA 102(3) . . ?
N082 C7 C3BA 96(3) . . ?
N046 C07M N041 111.5(18) . . ?
O01P C07U N0CZ 125(3) . . ?
O01P C07U N01J 127(3) . . ?
N0CZ C07U N01J 108(2) . . ?
N08O C08E C75 108(2) . . ?
N35 C08E N08O 116(2) . . ?
N35 C08E C75 93(2) . . ?
O04T C09X N08O 114(3) . . ?
N62 C09X O04T 124(3) . . ?
N62 C09X N08O 122(3) . . ?
N0BA C35 C0FU 101(2) . . ?
N046 C35 N0BA 110(2) . . ?
N046 C35 C0FU 103(2) . . ?
N09R C41 N07V 116.0(19) . . ?
N09R C41 C0CW 108(2) . . ?
C0CW C41 N07V 97.4(19) . . ?
O2AA C43 N0GG 134(3) . . ?
O2AA C43 N04R 114(3) . . ?
N0GG C43 N04R 111(3) . . ?
N08Y C62 N01L 109(2) . . ?
O00F C065 N05E 119(2) . . ?
O00F C065 N041 129(2) . . ?
N041 C065 N05E 112(2) . . ?
N62 C75 C08E 96(2) . . ?
N090 C75 N62 125(3) . . ?
N090 C75 C08E 105(3) . . ?
C0GM N0A0 C0IK 136(3) . . ?
C0GM N0A0 C78 105(2) . . ?
C0IK N0A0 C78 117(2) . . ?
C0E9 N0AM C01B 107(2) . . ?
C0E9 N0AM C65 124(2) . . ?
C65 N0AM C01B 123(2) . . ?
C0AB N0AT C0BA 123(2) . . ?
C19 N0AT C0AB 114(2) . . ?
C19 N0AT C0BA 116(2) . . ?
C01B N0AV C091 117(2) . . ?
C01B N0AV C66 117(3) . . ?
C66 N0AV C091 121(2) . . ?
C0AW N0B9 C0G2 115(2) . . ?
C0AW N0B9 C07C 123(2) . . ?
C07C N0B9 C0G2 119(2) . . ?
C0G5 N0CT C0D7 110(2) . . ?
C0L8 N0CT C0D7 116(2) . . ?
C0L8 N0CT C0G5 133(3) . . ?
C7AA N0EA C0BA 120(2) . . ?
C0L0 N0FO C66 125(3) . . ?
C0KY N0GX C0FM 117(2) . . ?
C0LS N0GX C0FM 120(2) . . ?
C0LS N0GX C0KY 115(2) . . ?
C0H3 N0IG C0LC 117(2) . . ?
C0H3 N0IG C0M8 125(2) . . ?
C0M8 N0IG C0LC 111(2) . . ?
C33 N01V C0GE 109(2) . . ?
C052 N01V C0GE 129(2) . . ?
C052 N01V C33 122(2) . . ?
C0MJ N02M C0AB 122(2) . . ?
C33 N02M C0AB 111(2) . . ?
C33 N02M C0MJ 124(2) . . ?
C1AA N02Z C0MT 121(2) . . ?
C1AA N02Z C091 110(2) . . ?
C091 N02Z C0MT 123(2) . . ?
C0JF N03Y C07C 120(2) . . ?
C0K9 N03Y C0JF 119(2) . . ?
C0K9 N03Y C07C 120(2) . . ?
C0LS N04H C0BI 113(2) . . ?
C0LS N04H C04G 123(2) . . ?
C04G N04H C0BI 120(2) . . ?
C0M8 N04I C0BK 112(2) . . ?
C0M8 N04I C052 122(2) . . ?
C052 N04I C0BK 123(2) . . ?
C0KA N05T C0MJ 123(3) . . ?
C0KA N05T C7AA 110(2) . . ?
C7AA N05T C0MJ 126(3) . . ?
C0D3 N06E C0D7 114(2) . . ?
C0FM N06E C0D3 120(2) . . ?
C0FM N06E C0D7 118(2) . . ?
C0G2 N06U C0H3 121(3) . . ?
C0G2 N06U C78 117(2) . . ?
C0H3 N06U C78 112(3) . . ?
C0G5 N09F C0DZ 114(3) . . ?
C0GE N09I C0JG 123(2) . . ?
C0GE N09I C19 111(2) . . ?
C19 N09I C0JG 121(2) . . ?
C1AA N013 C0E9 111(2) . . ?
C1AA N013 C04G 124(2) . . ?
C04G N013 C0E9 119(2) . . ?
C0I9 N051 C0AF 126(2) . . ?
C0KA N051 C0AF 117(2) . . ?
C0KA N051 C0I9 115(2) . . ?
C0KY N053 C0L8 114(2) . . ?
C4AA N053 C0KY 110(2) . . ?
C4AA N053 C0L8 120(2) . . ?
C0K9 N057 C0L0 114(2) . . ?
C0K9 N057 C0MT 120(2) . . ?
C0MT N057 C0L0 126(2) . . ?
C0BI N069 C65 122(2) . . ?
C4AA N069 C0BI 110(2) . . ?
C4AA N069 C65 121(2) . . ?
C0B2 N074 C0IK 120(3) . . ?
C0B2 N074 C0LC 111(2) . . ?
C0IK N074 C0LC 119(2) . . ?
C0D3 N076 C0AF 118(2) . . ?
C0D3 N076 C0DZ 117(2) . . ?
C0DZ N076 C0AF 121.7(19) . . ?
C0B2 N077 C0BK 113(2) . . ?
C0B2 N077 C0JG 120(2) . . ?
C0BK N077 C0JG 121(2) . . ?
C0GM N083 C0AW 112(3) . . ?
N0AT C0AB N02M 110(2) . . ?
N0AT C0AB C0GE 105(2) . . ?
N02M C0AB C0GE 103.4(19) . . ?
N051 C0AF N076 113.9(18) . . ?
N0B9 C0AW N083 114(3) . . ?
N0B9 C0AW C78 102(2) . . ?
N083 C0AW C78 100(2) . . ?
O048 C0B2 N074 128(3) . . ?
O048 C0B2 N077 121(2) . . ?
N074 C0B2 N077 109(2) . . ?
N04H C0BI C0KY 102(2) . . ?
N069 C0BI N04H 114(2) . . ?
N069 C0BI C0KY 100(2) . . ?
N04I C0BK N077 113(2) . . ?
N04I C0BK C0LC 106(2) . . ?
N077 C0BK C0LC 101.8(19) . . ?
O04D C0D3 N06E 123(2) . . ?
O04D C0D3 N076 130(3) . . ?
N06E C0D3 N076 107(2) . . ?
N0CT C0D7 C0DZ 100(2) . . ?
N06E C0D7 N0CT 116(2) . . ?
N06E C0D7 C0DZ 101(2) . . ?
N09F C0DZ C0D7 101(2) . . ?
N076 C0DZ N09F 116(2) . . ?
N076 C0DZ C0D7 100(2) . . ?
N0AM C0E9 N013 113.3(18) . . ?
N0AM C0E9 C091 105(2) . . ?
N013 C0E9 C091 100.7(19) . . ?
N06E C0FM N0GX 111(2) . . ?
O04U C0G2 N0B9 125(3) . . ?
O04U C0G2 N06U 130(3) . . ?
N06U C0G2 N0B9 105(2) . . ?
O03I C0G5 N0CT 118(3) . . ?
N09F C0G5 O03I 126(3) . . ?
N09F C0G5 N0CT 116(3) . . ?
N01V C0GE C0AB 106(2) . . ?
N09I C0GE N01V 119.3(19) . . ?
N09I C0GE C0AB 103(2) . . ?
N0A0 C0GM O03N 110(3) . . ?
N083 C0GM O03N 128(3) . . ?
N083 C0GM N0A0 122(3) . . ?
N06U C0H3 N0IG 113(3) . . ?
N0B8 C0I9 C7AA 91(2) . . ?
N051 C0I9 N0B8 115(2) . . ?
N051 C0I9 C7AA 102(2) . . ?
N0A0 C0IK N074 114(3) . . ?
N0BO C0JF C0L0 92(2) . . ?
N03Y C0JF N0BO 117(2) . . ?
N03Y C0JF C0L0 99(2) . . ?
N09I C0JG N077 111.4(19) . . ?
O03F C0K9 N03Y 126(2) . . ?
O03F C0K9 N057 128(2) . . ?
N03Y C0K9 N057 105(2) . . ?
O03C C0KA N05T 128(3) . . ?
O03C C0KA N051 126(3) . . ?
N05T C0KA N051 106(2) . . ?
N0GX C0KY C0BI 100(2) . . ?
N053 C0KY N0GX 107(2) . . ?
N053 C0KY C0BI 101(2) . . ?
N0FO C0L0 N057 126(2) . . ?
N0FO C0L0 C0JF 107(2) . . ?
N057 C0L0 C0JF 102(2) . . ?
N0CT C0L8 N053 111(2) . . ?
N0IG C0LC N074 106.9(19) . . ?
N0IG C0LC C0BK 100.0(18) . . ?
N074 C0LC C0BK 103(2) . . ?
O01M C0LS N0GX 127(2) . . ?
O01M C0LS N04H 125(2) . . ?
N0GX C0LS N04H 109(2) . . ?
O025 C0M8 N0IG 119(2) . . ?
O025 C0M8 N04I 130(2) . . ?
N04I C0M8 N0IG 110(2) . . ?
N02M C0MJ N05T 115(2) . . ?
N02Z C0MT N057 110(2) . . ?
O02T C1AA N02Z 123(2) . . ?
O02T C1AA N013 124(2) . . ?
N013 C1AA N02Z 113(3) . . ?
O3X C01B N0AM 112(3) . . ?
N0AV C01B O3X 138(3) . . ?
N0AV C01B N0AM 109(2) . . ?
O03P C4AA N069 116(2) . . ?
N053 C4AA O03P 126(3) . . ?
N053 C4AA N069 112(3) . . ?
N013 C04G N04H 114(2) . . ?
N0EA C7AA N05T 122(2) . . ?
N0EA C7AA C0I9 107(3) . . ?
N05T C7AA C0I9 106(3) . . ?
N0B9 C07C N03Y 112.8(18) . . ?
O23 C19 N0AT 131(3) . . ?
O23 C19 N09I 123(3) . . ?
N0AT C19 N09I 105(2) . . ?
O03A C33 N01V 119(3) . . ?
O03A C33 N02M 130(3) . . ?
N02M C33 N01V 111(2) . . ?
N01V C052 N04I 116(2) . . ?
N0AM C65 N069 112(2) . . ?
N0A0 C78 C0AW 100(2) . . ?
N06U C78 N0A0 116(2) . . ?
N06U C78 C0AW 99(2) . . ?
N0AV C091 N02Z 110(2) . . ?
N0AV C091 C0E9 100(2) . . ?
N02Z C091 C0E9 104(2) . . ?
C0FB N0A2 C0J8 123(2) . . ?
C10 N0A2 C0FB 117(3) . . ?
C10 N0A2 C0J8 120(3) . . ?
C0DK N1X C0I2 117(2) . . ?
C075 N1X C0DK 123(2) . . ?
C075 N1X C0I2 119(2) . . ?
C0IX C0AE C075 116(3) . . ?
C07G C0BP C0DK 126(3) . . ?
C045 C0C2 C0I2 127(3) . . ?
C0JY C0C9 C0DK 123(3) . . ?
N1X C0DK C0C9 122(3) . . ?
C0BP C0DK N1X 123(2) . . ?
C0BP C0DK C0C9 114(3) . . ?
C0JH C0EE C0KD 110(2) . . ?
C0JH C0EE C045 123(3) . . ?
C045 C0EE C0KD 127(3) . . ?
C0JY C0EX C07G 123(4) . . ?
C0JY C0EX C08M 118(3) . . ?
C07G C0EX C08M 118(3) . . ?
C0HD C0FB N0A2 117(3) . . ?
C075 C0G6 C2AA 124(3) . . ?
C0I2 C0G9 C0JH 114(2) . . ?
C08M C0H0 C0HB 145(3) . . ?
C0IX C0H6 C0IY 116(3) . . ?
C0IX C0H6 C2AA 119(3) . . ?
C2AA C0H6 C0IY 125(3) . . ?
C0HD C0HB C0H0 74(2) . . ?
C10 C0HB C0H0 172(3) . . ?
C10 C0HB C0HD 98(2) . . ?
C0FB C0HD C0HB 99(3) . . ?
N1X C0I2 C0C2 125(2) . . ?
C0G9 C0I2 N1X 118(2) . . ?
C0G9 C0I2 C0C2 117(3) . . ?
C0H6 C0IX C0AE 124(3) . . ?
C0EE C0JH C0G9 122(2) . . ?
C0C9 C0JY C0EX 117(3) . . ?
C89 C0KD C0EE 123(3) . . ?
C0G6 C2AA C0H6 116(3) . . ?
C0BP C07G C0EX 115(3) . . ?
C0H0 C08M C0EX 129(3) . . ?
N0A2 C10 C0HB 109(3) . . ?
C0C2 C045 C0EE 117(3) . . ?
N1X C075 C0AE 117(2) . . ?
C0G6 C075 N1X 122(3) . . ?
C0G6 C075 C0AE 120(3) . . ?
C0NK N0HM C0M3 66(5) . . ?
N0HM C0M3 C0NK 51(4) . . ?
C0NK C0MA C0N0 123(9) . . ?
C0EP C0N0 C0MA 145(3) . . ?
N0HM C0NK C0M3 63(5) . . ?
C0MA C0NK N0HM 112(10) . . ?
C0MA C0NK C0M3 142(10) . . ?
C0H7 N4X C0FD 116(2) . . ?
C0H7 N4X C09L 122(2) . . ?
C09L N4X C0FD 121(2) . . ?
C0NG N080 C0N5 119(3) . . ?
C32 N080 C0N5 119(3) . . ?
C32 N080 C0NG 122(3) . . ?
C0DX C0D8 C0FJ 120(2) . . ?
C09L C0DE C0NA 117(3) . . ?
C0D8 C0DX C0H7 122(3) . . ?
C0JS C0E4 C30 123(4) . . ?
C0E7 C0E5 C0FD 125(3) . . ?
C0E5 C0E7 C0GH 133(3) . . ?
N4X C0FD C088 122(2) . . ?
C0E5 C0FD N4X 126(2) . . ?
C0E5 C0FD C088 111(2) . . ?
C3AA C0FJ C0D8 114(3) . . ?
C3AA C0FJ C67 128(3) . . ?
C67 C0FJ C0D8 117(3) . . ?
C088 C0FS C0GH 139(3) . . ?
C0E7 C0GH C0AA 151(4) . . ?
C0E7 C0GH C0FS 95(3) . . ?
C0FS C0GH C0AA 112(3) . . ?
C0H7 C0GO C67 119(2) . . ?
N4X C0H7 C0DX 122(2) . . ?
C0GO C0H7 N4X 121(2) . . ?
C0GO C0H7 C0DX 117(2) . . ?
C32 C0IA C30 119(3) . . ?
N08A C0JC C74 133(5) . . ?
C0E4 C0JS C0K1 134(4) . . ?
C0KO C0JW C09S 131(2) . . ?
C74 C0JW C0KO 126(3) . . ?
C74 C0JW C09S 103(2) . . ?
C0NA C0K1 C0JS 118(3) . . ?
C079 C0K1 C0JS 125(3) . . ?
C079 C0K1 C0NA 116(3) . . ?
C3AA C0KO C0JW 134(3) . . ?
C0N5 C0LA C30 116(3) . . ?
C0LA C0N5 N080 125(3) . . ?
C0DE C0NA C0K1 122(3) . . ?
C0FJ C3AA C0KO 130(4) . . ?
C0JC N08A C40 114(4) . . ?
C079 C09K C09L 123(3) . . ?
N4X C09L C09K 119(2) . . ?
C0DE C09L N4X 121(2) . . ?
C0DE C09L C09K 120(3) . . ?
C40 C09S C0JW 132(3) . . ?
C0E4 C30 C0IA 130(3) . . ?
C0E4 C30 C0LA 116(3) . . ?
C0IA C30 C0LA 114(3) . . ?
N080 C32 C0IA 127(4) . . ?
C09S C40 N08A 118(3) . . ?
C0FJ C67 C0GO 124(3) . . ?
C0JC C74 C0JW 120(4) . . ?
C09K C079 C0K1 120(3) . . ?
C0FS C088 C0FD 116(3) . . ?
C0FF N3X C0AY 122(2) . . ?
C0FF N3X C09E 119(2) . . ?
C09E N3X C0AY 119(2) . . ?
C0KP C0A3 C53 112(3) . . ?
C0EF C0AY N3X 123(2) . . ?
C0EF C0AY C09O 119(2) . . ?
C09O C0AY N3X 118(2) . . ?
C0DF C0BS C0EY 117(2) . . ?
C0DF C0BS C0L4 124(2) . . ?
C0L4 C0BS C0EY 118(2) . . ?
C0GC C0C8 C0GJ 122(3) . . ?
C53 C0D9 C0KX 123(3) . . ?
C09E C0DB C0N3 117(2) . . ?
C0HJ C0DC C0KH 91(2) . . ?
C0LO C0DC C0HJ 134(4) . . ?
C0LO C0DC C0KH 43(3) . . ?
C09O C0DF C0BS 126(3) . . ?
C0EY C0EF C0AY 127(3) . . ?
C0EF C0EY C0BS 115(3) . . ?
N3X C0FF C0IO 118(2) . . ?
C0GJ C0FF N3X 124(3) . . ?
C0GJ C0FF C0IO 118(2) . . ?
C0C8 C0GC C0I0 118(3) . . ?
C42 C0GC C0C8 126(3) . . ?
C42 C0GC C0I0 115(3) . . ?
C0LG C0GI C49 124(4) . . ?
C0FF C0GJ C0C8 122(3) . . ?
C49 C0HJ C0DC 111(3) . . ?
C0GC C0I0 C0IO 120(3) . . ?
C0FF C0IO C0I0 118(2) . . ?
C42 C0J2 C0KX 128(3) . . ?
C0LO C0KH C0DC 24.1(16) . . ?
C0MW C0KH C0DC 105(2) . . ?
C0MW C0KH C0LO 129(3) . . ?
C0A3 C0KP C27 126(4) . . ?
C0D9 C0KX C27 107(2) . . ?
C0J2 C0KX C0D9 123(2) . . ?
C0J2 C0KX C27 130(3) . . ?
C2BA C0L4 C0BS 130(3) . . ?
C0GI C0LG C0LN 141(4) . . ?
C0N3 C0LN C0LG 113(3) . . ?
C08J C0LN C0LG 131(3) . . ?
C08J C0LN C0N3 116(3) . . ?
C0DC C0LO C0KH 113(4) . . ?
C0KH C0MW C49 119(3) . . ?
C0LN C0N3 C0DB 120(3) . . ?
C09N C08J C0LN 121(4) . . ?
N3X C09E C09N 122(2) . . ?
C0DB C09E N3X 122(2) . . ?
C0DB C09E C09N 116(3) . . ?
C08J C09N C09E 131(3) . . ?
C0DF C09O C0AY 115(3) . . ?
C0KP C27 C0KX 123(3) . . ?
C0GC C42 C0J2 135(3) . . ?
C0GI C49 C0MW 112(3) . . ?
C0HJ C49 C0GI 134(3) . . ?
C0HJ C49 C0MW 114(3) . . ?
C0D9 C53 C0A3 128(3) . . ?
C0BL N2X C08Q 118(2) . . ?
C0BL N2X C093 125(2) . . ?
C093 N2X C08Q 117(2) . . ?
C0F2 N099 C0F5 116(2) . . ?
C0K0 N099 C0F2 124(3) . . ?
C0K0 N099 C0F5 119(3) . . ?
C0GZ C0AX C093 112(2) . . ?
N2X C0BL C0C7 126(2) . . ?
C0GR C0BL N2X 114(2) . . ?
C0GR C0BL C0C7 120(3) . . ?
C02Y C0C7 C0BL 125(3) . . ?
C0GZ C0DV C06K 115(2) . . ?
C0GZ C0DV C09P 119(2) . . ?
C09P C0DV C06K 126(2) . . ?
C0J3 C0EJ C0KT 120(3) . . ?
C48 C0EJ C0J3 122(2) . . ?
C48 C0EJ C0KT 117(3) . . ?
C0N0 C0EP C07T 125(3) . . ?
N099 C0F2 C0I5 125(3) . . ?
C06K C0F3 C0F6 119(3) . . ?
C08Q C0F4 C48 126(3) . . ?
C0I5 C0F6 C0F3 114(3) . . ?
C0MQ C0F6 C0F3 109(3) . . ?
C0MQ C0F6 C0I5 137(4) . . ?
C0BL C0GR C0HW 112(2) . . ?
C0AX C0GZ C0DV 121(2) . . ?
C07T C0HW C0GR 126(3) . . ?
C0F2 C0I5 C0F6 105(3) . . ?
C0EJ C0J3 C09C 119(2) . . ?
N099 C0K0 C0MQ 126(4) . . ?
C82 C0KT C0EJ 138(4) . . ?
C0F6 C0MQ C0K0 101(3) . . ?
C0C7 C02Y C07T 119(3) . . ?
C0F3 C06K C0DV 119(3) . . ?
C0EP C07T C02Y 129(3) . . ?
C0HW C07T C0EP 114(3) . . ?
C0HW C07T C02Y 117(3) . . ?
C0F4 C08Q N2X 125(3) . . ?
C0F4 C08Q C09C 118(3) . . ?
C09C C08Q N2X 117(3) . . ?
C09P C08V C093 124(3) . . ?
C0J3 C09C C08Q 119(3) . . ?
C08V C09P C0DV 120(3) . . ?
C0EJ C48 C0F4 115(3) . . ?
N2X C093 C0AX 107(2) . . ?
C08V C093 N2X 128(2) . . ?
C08V C093 C0AX 124(3) . . ?
C0HG C0CB C0JA 114(4) . . ?
C0CB C0HG C15 141(4) . . ?
C0CB C0JA C0JB 98(3) . . ?
C15 C0JB C0JA 107(2) . . ?
C0HG C15 C0JB 79(3) . . ?
C0JP C0DH C0HV 120(3) . . ?
C0DH C0HV C0J5 101(2) . . ?
C0DH C0JP C37 146(3) . . ?
C34 C0K8 C0L9 127(6) . . ?
C0K8 C34 C89 145(6) . . ?
C0K8 C0L9 C0LK 177(3) . . ?
C0NS C0L9 C0K8 87(3) . . ?
C0NS C0L9 C0LK 92(3) . . ?
C0L4 C2BA C0G1 101(2) . . ?
N05V C9AA N06Q 103(2) . . ?
N0AV C66 N0FO 116(3) . . ?
N0AT C0BA N0EA 107(2) . . ?
N0CJ C8AA N0F7 116(2) . . ?
C0KD C89 C34 133(4) . . ?
N0D2 C91 N0HR 111(3) . . ?
N08R C1BA N05I 118(3) . . ?
N0FA C99 N02E 118(2) . . ?
N0FA C99 C0CH 112(2) . . ?
C0CH C99 N02E 106(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.776
_oxdiff_exptl_absorpt_empirical_full_min 0.635
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tx3749_sq
_database_code_depnum_ccdc_archive 'CCDC 2059161'
loop_
_audit_author_name
_audit_author_address
'Hui Liu'
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2021-01-27 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_audit_creation_date             2020-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
4,4?,4??-Tris[(E)-2-(pyridin-4-yl)vinyl]triphenylamine-Cucurbit(7)uril
_chemical_formula_moiety         '3(I), 3(C42 H42 N28 O14), 1(C42 H39 N4)'
_chemical_formula_sum            'C168 H165 I3 N88 O42'
_chemical_formula_weight         4469.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOI
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   29.8173(2)
_cell_length_b                   29.8173(2)
_cell_length_c                   18.0740(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13916.2(2)
_cell_formula_units_Z            2.00004
_cell_measurement_reflns_used    84322
_cell_measurement_temperature    169.97(13)
_cell_measurement_theta_max      74.3090
_cell_measurement_theta_min      2.4230
_shelx_estimated_absorpt_T_max   0.782
_shelx_estimated_absorpt_T_min   0.464
_exptl_absorpt_coefficient_mu    3.238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4568
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            177826
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.811
_diffrn_reflns_theta_min         2.964
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.97(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  28.00   0.50    1.00    --  -47.20  19.00 -30.00  102
  2  ω    -23.00  28.00   0.50    1.00    --  -47.20  19.00-133.00  102
  3  ω    -23.00  28.00   0.50    1.00    --  -47.20  19.00 -90.00  102
  4  ω    -23.00  28.00   0.50    1.00    --  -47.20  19.00  60.00  102
  5  ω    -64.00  26.00   0.50    1.00    --  -47.20  62.00   5.00  180
  6  ω    -27.00  30.00   0.50    1.00    --   47.20 -19.00 -30.00  114
  7  ω     31.00  76.00   0.50    4.00    --  103.25 -62.00-132.00   90
  8  ω     31.00  75.00   0.50    4.00    --  103.25 -61.00 -30.00   88
  9  ω     31.00  75.00   0.50    4.00    --  103.25 -61.00   0.00   88
 10  ω     31.00 111.00   0.50    4.00    --  103.25-125.00 -60.00  160
 11  ω     31.00 111.00   0.50    4.00    --  103.25-125.00-180.00  160
 12  ω     90.00 169.00   0.50    4.00    --  103.25  15.00 -30.00  158
 13  ω     87.00 169.00   0.50    4.00    --  103.25  61.00 120.00  164
 14  ω     91.00 169.00   0.50    4.00    --  103.25 103.00 174.00  156
 15  ω     91.00 169.00   0.50    4.00    --  103.25  30.00 150.00  156
 16  ω     91.00 169.00   0.50    4.00    --  103.25  45.00   0.00  156
 17  ω     80.00 169.00   0.50    4.00    --  103.25 125.00 120.00  178
 18  ω     25.00 120.00   0.50    1.00    --   47.20  77.00  90.00  190
 19  ω     32.00 120.00   0.50    1.00    --   47.20  57.00 -90.00  176
 20  ω    -68.00 -26.00   0.50    4.00    --  -99.00  61.00-120.00   84
 21  ω   -106.00 -26.00   0.50    4.00    --  -99.00  90.00  -3.00  160
 22  ω   -109.00 -26.00   0.50    4.00    --  -99.00 123.00  71.00  166
 23  ω   -106.00 -26.00   0.50    4.00    --  -99.00 103.00 174.00  160
 24  ω   -102.00 -26.00   0.50    4.00    --  -99.00  77.00  90.00  152
 25  ω   -120.00 -74.00   0.50    1.00    --  -47.20-125.00  30.00   92
 26  ω   -120.00 -74.00   0.50    1.00    --  -47.20-125.00-150.00   92
 27  ω   -168.00 -86.00   0.50    4.00    --  -99.00 -19.00  58.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0308901000
_diffrn_orient_matrix_UB_12      0.0192957000
_diffrn_orient_matrix_UB_13      0.0726711000
_diffrn_orient_matrix_UB_21      -0.0480888000
_diffrn_orient_matrix_UB_22      -0.0390849000
_diffrn_orient_matrix_UB_23      0.0438685000
_diffrn_orient_matrix_UB_31      0.0171063000
_diffrn_orient_matrix_UB_32      -0.0407195000
_diffrn_orient_matrix_UB_33      -0.0078188000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8844
_reflns_number_total             9915
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.750
_refine_diff_density_min         -5.635
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         9915
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1795
_refine_ls_R_factor_gt           0.1755
_refine_ls_restrained_S_all      2.923
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5516
_refine_ls_wR_factor_ref         0.5563
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: N16(0.5) C25(0.5) H25(0.5) C26(0.5) H26(0.5) C28(0.5) H28(0.5)
 C0AA(0.5) H0AA(0.5) C30(0.5) H30(0.5) H31(0.5) C33(0.5) H33(0.5) C34(0.5)
 H34(0.5) H35(0.5) C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5)
 Fixed Z: C24(0.75) C31(0.75) C32(0.75) C35(0.75) C36(0.75) C29(0.75)
4.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B), C16(H16A,H16B), C18(H18A,
 H18B), C20(H20A,H20B), C22(H22A,H22B)
4.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C28(H28), C0AA(H0AA), C30(H30), C31(H31), C33(H33),
 C34(H34), C35(H35), C36(H36)
4.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.74489(4) 0.73320(4) 0.250000 0.0969(5) Uani 1 2 d S T P . .
O1 O 0.8119(3) 0.8045(3) 0.6497(6) 0.103(2) Uani 1 1 d . . . . .
O2 O 0.7216(3) 0.7858(2) 0.5085(4) 0.090(2) Uani 1 1 d . . . . .
O3 O 0.5944(3) 0.7536(2) 0.5617(4) 0.0839(17) Uani 1 1 d . . . . .
O4 O 0.5421(3) 0.7398(3) 0.750000 0.0692(17) Uani 1 2 d S T P . .
O5 O 0.7832(2) 0.5882(2) 0.6526(4) 0.0759(14) Uani 1 1 d . . . . .
O6 O 0.6632(3) 0.5602(3) 0.5472(4) 0.0884(18) Uani 1 1 d . . . . .
O7 O 0.5205(3) 0.5240(2) 0.5825(4) 0.0785(15) Uani 1 1 d . . . . .
O8 O 0.4571(4) 0.5096(3) 0.750000 0.081(2) Uani 1 2 d S T P . .
N1 N 0.8500(3) 0.7568(3) 0.6849(5) 0.084(2) Uani 1 1 d . . . . .
N2 N 0.8175(3) 0.7459(3) 0.5729(5) 0.0786(19) Uani 1 1 d . . . . .
N3 N 0.7503(3) 0.7261(4) 0.4831(7) 0.099(3) Uani 1 1 d . . . . .
N4 N 0.6688(3) 0.7031(3) 0.4562(5) 0.0833(19) Uani 1 1 d . . . . .
N5 N 0.5831(3) 0.6852(4) 0.4879(5) 0.088(2) Uani 1 1 d . . . . .
N6 N 0.5222(3) 0.6714(2) 0.5711(4) 0.0701(15) Uani 1 1 d . . . . .
N7 N 0.4830(2) 0.66593(19) 0.6883(4) 0.0615(13) Uani 1 1 d . . . . .
N8 N 0.8431(3) 0.6722(3) 0.6832(5) 0.0735(16) Uani 1 1 d . . . . .
N9 N 0.8010(3) 0.6579(3) 0.5778(5) 0.0801(18) Uani 1 1 d . . . . .
N10 N 0.7276(3) 0.6374(3) 0.5031(4) 0.0710(15) Uani 1 1 d . . . . .
N11 N 0.6453(3) 0.6148(3) 0.4802(5) 0.088(2) Uani 1 1 d . . . . .
N12 N 0.5559(3) 0.5926(3) 0.5055(4) 0.0741(17) Uani 1 1 d . . . . .
N13 N 0.4878(2) 0.5785(3) 0.5695(5) 0.0728(17) Uani 1 1 d . . . . .
N14 N 0.4485(2) 0.5732(2) 0.6886(4) 0.0599(13) Uani 1 1 d . . . . .
C1 C 0.8756(4) 0.7864(4) 0.750000 0.079(3) Uani 1 2 d S T P . .
H1A H 0.911553 0.794975 0.750001 0.094 Uiso 1 2 calc RS T P . .
H1B H 0.874727 0.818529 0.750000 0.094 Uiso 1 2 calc RS T P . .
C2 C 0.8240(3) 0.7711(3) 0.6341(7) 0.081(2) Uani 1 1 d . . . . .
C3 C 0.8040(4) 0.7605(5) 0.4999(8) 0.108(4) Uani 1 1 d . . . . .
H3A H 0.810644 0.795867 0.502193 0.129 Uiso 1 1 calc R . . . .
H3B H 0.825392 0.758627 0.461019 0.129 Uiso 1 1 calc R . . . .
C4 C 0.7152(3) 0.7413(4) 0.4840(6) 0.083(2) Uani 1 1 d . . . . .
C5 C 0.6270(4) 0.7142(4) 0.4386(6) 0.088(3) Uani 1 1 d . . . . .
H5A H 0.639717 0.750967 0.443945 0.106 Uiso 1 1 calc R . . . .
H5B H 0.616131 0.704615 0.387658 0.106 Uiso 1 1 calc R . . . .
C6 C 0.5686(3) 0.7076(3) 0.5424(5) 0.073(2) Uani 1 1 d . . . . .
C7 C 0.4919(3) 0.6864(3) 0.6168(5) 0.0651(16) Uani 1 1 d . . . . .
H7A H 0.509648 0.723838 0.620035 0.078 Uiso 1 1 calc R . . . .
H7B H 0.458758 0.675026 0.592903 0.078 Uiso 1 1 calc R . . . .
C8 C 0.5076(4) 0.6949(3) 0.750000 0.064(2) Uani 1 2 d S T P . .
C9 C 0.4406(2) 0.6163(2) 0.7060(4) 0.0559(14) Uani 1 1 d . . . . .
H9 H 0.407879 0.611277 0.685697 0.067 Uiso 1 1 calc R . . . .
C10 C 0.4981(3) 0.6242(3) 0.5276(5) 0.0655(16) Uani 1 1 d . . . . .
H10 H 0.467718 0.619535 0.500119 0.079 Uiso 1 1 calc R . . . .
C11 C 0.5428(3) 0.6317(4) 0.4762(5) 0.076(2) Uani 1 1 d . . . . .
H11 H 0.531878 0.624967 0.424347 0.091 Uiso 1 1 calc R . . . .
C12 C 0.6742(4) 0.6579(4) 0.4335(5) 0.080(2) Uani 1 1 d . . . . .
H12 H 0.665968 0.649136 0.381174 0.096 Uiso 1 1 calc R . . . .
C13 C 0.7307(4) 0.6764(5) 0.4504(5) 0.085(2) Uani 1 1 d . . . . .
H13 H 0.750051 0.677834 0.405787 0.102 Uiso 1 1 calc R . . . .
C14 C 0.8384(3) 0.7114(3) 0.5730(5) 0.0741(19) Uani 1 1 d . . . . .
H14 H 0.862765 0.718829 0.532231 0.089 Uiso 1 1 calc R . . . .
C15 C 0.8649(3) 0.7217(4) 0.6484(6) 0.079(2) Uani 1 1 d . . . . .
H15 H 0.902564 0.737887 0.643452 0.095 Uiso 1 1 calc R . . . .
C16 C 0.8612(5) 0.6613(4) 0.750000 0.073(3) Uani 1 2 d S T P . .
H16A H 0.851166 0.624977 0.749998 0.087 Uiso 1 2 calc RS T P . .
H16B H 0.898749 0.681206 0.750000 0.087 Uiso 1 2 calc RS T P . .
C17 C 0.8044(3) 0.6333(3) 0.6406(5) 0.0694(17) Uani 1 1 d . . . . .
C18 C 0.7692(4) 0.6295(4) 0.5155(5) 0.077(2) Uani 1 1 d . . . . .
H18A H 0.790596 0.639571 0.471391 0.092 Uiso 1 1 calc R . . . .
H18B H 0.755988 0.592875 0.523443 0.092 Uiso 1 1 calc R . . . .
C19 C 0.6757(3) 0.5993(4) 0.5140(5) 0.077(2) Uani 1 1 d . . . . .
C20 C 0.5883(5) 0.5777(4) 0.4660(6) 0.094(3) Uani 1 1 d . . . . .
H20A H 0.581433 0.576853 0.413452 0.112 Uiso 1 1 calc R . . . .
H20B H 0.579798 0.543163 0.481178 0.112 Uiso 1 1 calc R . . . .
C21 C 0.5209(3) 0.5613(3) 0.5556(5) 0.0684(17) Uani 1 1 d . . . . .
C22 C 0.4426(3) 0.5523(2) 0.6162(5) 0.0632(15) Uani 1 1 d . . . . .
H22A H 0.414022 0.553242 0.592209 0.076 Uiso 1 1 calc R . . . .
H22B H 0.433424 0.516276 0.620449 0.076 Uiso 1 1 calc R . . . .
C23 C 0.4519(4) 0.5486(3) 0.750000 0.0557(18) Uani 1 2 d S T P . .
N15 N 0.666667 0.333333 0.750000 0.071(4) Uani 1 6 d S T P . .
N16 N 0.6641(8) 0.6931(7) 0.7115(11) 0.086(4) Uani 0.5 1 d . . . A -1
C24 C 0.6608(3) 0.3774(3) 0.750000 0.052(3) Uani 0.5 1 d S T P A -1
C25 C 0.6230(6) 0.3769(5) 0.7061(12) 0.078(5) Uani 0.5 1 d . . . A -1
H25 H 0.600357 0.346832 0.680785 0.093 Uiso 0.5 1 calc R . . A -1
C26 C 0.6180(7) 0.4202(6) 0.6988(13) 0.089(6) Uani 0.5 1 d . . . A -1
H26 H 0.595942 0.421571 0.663620 0.107 Uiso 0.5 1 calc R . . A -1
C28 C 0.6896(4) 0.4677(4) 0.7792(7) 0.050(2) Uani 0.5 1 d . . . A -1
H28 H 0.717839 0.499637 0.791490 0.060 Uiso 0.5 1 calc R . . A -1
C0AA C 0.6916(4) 0.4223(5) 0.7930(8) 0.058(3) Uani 0.5 1 d . . . A -1
H0AA H 0.712976 0.421810 0.830018 0.070 Uiso 0.5 1 calc R . . A -1
C30 C 0.6441(5) 0.5099(5) 0.7241(8) 0.062(3) Uani 0.5 1 d . . . A -1
H30 H 0.618568 0.504394 0.689756 0.075 Uiso 0.5 1 calc R . . A -1
C31 C 0.6760(4) 0.5583(4) 0.750000 0.066(3) Uani 0.5 1 d S T P A -1
H31 H 0.706522 0.563201 0.771200 0.079 Uiso 0.5 1 calc R . . A -1
C32 C 0.6701(4) 0.6035(4) 0.750000 0.077(4) Uani 0.5 1 d S T P A -1
C33 C 0.6320(7) 0.6037(7) 0.6925(11) 0.080(5) Uani 0.5 1 d . . . A -1
H33 H 0.612157 0.574894 0.663015 0.096 Uiso 0.5 1 calc R . . A -1
C34 C 0.6279(10) 0.6464(8) 0.6860(14) 0.098(7) Uani 0.5 1 d . . . A -1
H34 H 0.598763 0.643626 0.662709 0.117 Uiso 0.5 1 calc R . . A -1
C35 C 0.7036(6) 0.6945(7) 0.750000 0.126(10) Uani 0.5 1 d S T P A -1
H35 H 0.726290 0.724096 0.776345 0.151 Uiso 0.5 1 calc R . . A -1
C36 C 0.7100(5) 0.6531(5) 0.750000 0.156(16) Uani 0.5 1 d S T P A -1
H36 H 0.743563 0.658631 0.750000 0.187 Uiso 0.5 1 calc RS T P A -1
C37 C 0.6611(10) 0.7405(8) 0.7040(15) 0.095(6) Uani 0.5 1 d . . . A -1
H37A H 0.648735 0.741801 0.655444 0.142 Uiso 0.5 1 calc GR . . A -1
H37B H 0.694846 0.770124 0.711190 0.142 Uiso 0.5 1 calc GR . . A -1
H37C H 0.637704 0.740578 0.740442 0.142 Uiso 0.5 1 calc GR . . A -1
C29 C 0.6496(5) 0.4657(4) 0.750000 0.071(2) Uani 0.5 1 d S TU P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.249(11) . ?
O2 C4 1.318(14) . ?
O3 C6 1.239(10) . ?
O4 C8 1.213(13) . ?
O5 C17 1.186(10) . ?
O6 C19 1.193(13) . ?
O7 C21 1.209(11) . ?
O8 C23 1.248(11) . ?
N1 C1 1.440(12) . ?
N1 C2 1.399(12) . ?
N1 C15 1.480(13) . ?
N2 C2 1.295(15) . ?
N2 C3 1.508(15) . ?
N2 C14 1.443(11) . ?
N3 C3 1.435(14) . ?
N3 C4 1.333(15) . ?
N3 C13 1.421(18) . ?
N4 C4 1.374(12) . ?
N4 C5 1.474(14) . ?
N4 C12 1.495(14) . ?
N5 C5 1.458(13) . ?
N5 C6 1.377(15) . ?
N5 C11 1.455(13) . ?
N6 C6 1.361(12) . ?
N6 C7 1.450(11) . ?
N6 C10 1.452(10) . ?
N7 C7 1.396(11) . ?
N7 C8 1.377(9) . ?
N7 C9 1.421(8) . ?
N8 C15 1.426(11) . ?
N8 C16 1.425(10) . ?
N8 C17 1.390(11) . ?
N9 C14 1.421(11) . ?
N9 C17 1.382(13) . ?
N9 C18 1.443(14) . ?
N10 C13 1.469(12) . ?
N10 C18 1.391(12) . ?
N10 C19 1.401(11) . ?
N11 C12 1.412(13) . ?
N11 C19 1.353(15) . ?
N11 C20 1.516(14) . ?
N12 C11 1.497(13) . ?
N12 C20 1.439(13) . ?
N12 C21 1.343(12) . ?
N13 C10 1.448(10) . ?
N13 C21 1.345(10) . ?
N13 C22 1.444(10) . ?
N14 C9 1.453(6) . ?
N14 C22 1.421(10) . ?
N14 C23 1.361(8) . ?
C9 C9 1.592(15) 10_557 ?
C10 C11 1.547(12) . ?
C12 C13 1.518(14) . ?
C14 C15 1.528(15) . ?
N15 C24 1.409(7) . ?
N16 C34 1.35(3) . ?
N16 C35 1.35(2) . ?
N16 C37 1.47(3) . ?
C24 C25 1.373(13) . ?
C24 C0AA 1.419(12) . ?
C25 C26 1.379(16) . ?
C26 C29 1.52(2) . ?
C28 C0AA 1.404(17) . ?
C28 C29 1.278(16) . ?
C30 C31 1.354(17) . ?
C30 C29 1.485(12) . ?
C31 C32 1.441(13) . ?
C32 C33 1.544(15) . ?
C32 C36 1.357(16) . ?
C33 C34 1.34(2) . ?
C35 C36 1.34(2) . ?

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
_geom_angle_publ_flag
C1 N1 C15 122.9(8) . . ?
C2 N1 C1 123.6(8) . . ?
C2 N1 C15 109.3(9) . . ?
C2 N2 C3 124.3(9) . . ?
C2 N2 C14 114.8(8) . . ?
C14 N2 C3 118.7(10) . . ?
C4 N3 C3 122.5(12) . . ?
C4 N3 C13 112.1(9) . . ?
C13 N3 C3 124.3(12) . . ?
C4 N4 C5 120.5(9) . . ?
C4 N4 C12 109.2(9) . . ?
C5 N4 C12 128.9(8) . . ?
C6 N5 C5 123.9(9) . . ?
C6 N5 C11 110.4(8) . . ?
C11 N5 C5 124.5(10) . . ?
C6 N6 C7 121.1(7) . . ?
C6 N6 C10 112.2(7) . . ?
C7 N6 C10 121.6(6) . . ?
C7 N7 C9 122.6(7) . . ?
C8 N7 C7 123.4(6) . . ?
C8 N7 C9 112.9(6) . . ?
C16 N8 C15 125.5(8) . . ?
C17 N8 C15 112.2(8) . . ?
C17 N8 C16 122.0(8) . . ?
C14 N9 C18 121.8(8) . . ?
C17 N9 C14 115.0(8) . . ?
C17 N9 C18 122.1(8) . . ?
C18 N10 C13 121.9(7) . . ?
C18 N10 C19 123.8(8) . . ?
C19 N10 C13 110.0(8) . . ?
C12 N11 C20 121.0(10) . . ?
C19 N11 C12 111.8(8) . . ?
C19 N11 C20 121.7(9) . . ?
C20 N12 C11 122.7(9) . . ?
C21 N12 C11 111.4(7) . . ?
C21 N12 C20 121.8(8) . . ?
C21 N13 C10 114.2(7) . . ?
C21 N13 C22 124.5(7) . . ?
C22 N13 C10 121.2(6) . . ?
C22 N14 C9 123.1(6) . . ?
C23 N14 C9 112.9(6) . . ?
C23 N14 C22 122.7(5) . . ?
N1 C1 N1 109.6(10) 10_557 . ?
O1 C2 N1 121.3(12) . . ?
O1 C2 N2 129.5(11) . . ?
N2 C2 N1 109.2(7) . . ?
N3 C3 N2 110.0(8) . . ?
O2 C4 N3 127.1(9) . . ?
O2 C4 N4 122.4(9) . . ?
N3 C4 N4 110.5(11) . . ?
N5 C5 N4 110.2(8) . . ?
O3 C6 N5 124.4(9) . . ?
O3 C6 N6 126.4(9) . . ?
N6 C6 N5 109.2(7) . . ?
N7 C7 N6 113.9(5) . . ?
O4 C8 N7 125.8(4) . . ?
O4 C8 N7 125.8(4) . 10_557 ?
N7 C8 N7 108.2(8) . 10_557 ?
N7 C9 N14 114.8(5) . . ?
N7 C9 C9 103.0(4) . 10_557 ?
N14 C9 C9 102.5(4) . 10_557 ?
N6 C10 C11 102.2(6) . . ?
N13 C10 N6 113.5(7) . . ?
N13 C10 C11 102.3(6) . . ?
N5 C11 N12 114.1(7) . . ?
N5 C11 C10 104.5(8) . . ?
N12 C11 C10 102.5(7) . . ?
N4 C12 C13 102.5(9) . . ?
N11 C12 N4 111.4(7) . . ?
N11 C12 C13 105.9(8) . . ?
N3 C13 N10 112.8(8) . . ?
N3 C13 C12 105.5(9) . . ?
N10 C13 C12 102.8(7) . . ?
N2 C14 C15 102.9(8) . . ?
N9 C14 N2 115.3(7) . . ?
N9 C14 C15 101.9(7) . . ?
N1 C15 C14 103.3(7) . . ?
N8 C15 N1 113.1(7) . . ?
N8 C15 C14 105.3(8) . . ?
N8 C16 N8 115.8(9) 10_557 . ?
O5 C17 N8 126.5(9) . . ?
O5 C17 N9 127.8(9) . . ?
N9 C17 N8 105.2(7) . . ?
N10 C18 N9 114.1(8) . . ?
O6 C19 N10 122.9(9) . . ?
O6 C19 N11 128.7(9) . . ?
N11 C19 N10 108.4(9) . . ?
N12 C20 N11 111.9(7) . . ?
O7 C21 N12 123.9(8) . . ?
O7 C21 N13 127.2(8) . . ?
N12 C21 N13 108.9(8) . . ?
N14 C22 N13 115.1(6) . . ?
O8 C23 N14 125.4(3) . 10_557 ?
O8 C23 N14 125.4(3) . . ?
N14 C23 N14 109.2(7) 10_557 . ?
C34 N16 C35 116.4(14) . . ?
C34 N16 C37 124.1(18) . . ?
C35 N16 C37 119.3(19) . . ?
N15 C24 C0AA 123.9(7) . . ?
C25 C24 N15 118.4(6) . . ?
C25 C24 C0AA 117.8(8) . . ?
C24 C25 C26 121.3(11) . . ?
C25 C26 C29 117.9(11) . . ?
C29 C28 C0AA 121.1(10) . . ?
C28 C0AA C24 119.6(10) . . ?
C31 C30 C29 120.4(10) . . ?
C30 C31 C32 130.3(9) . . ?
C31 C32 C33 116.0(9) . . ?
C36 C32 C31 124.7(11) . . ?
C36 C32 C33 103.9(10) . . ?
C34 C33 C32 118.7(14) . . ?
C33 C34 N16 123.0(16) . . ?
C36 C35 N16 119.6(14) . . ?
C35 C36 C32 123.7(14) . . ?
C28 C29 C26 116.2(9) . . ?
C28 C29 C30 127.2(11) . . ?
C30 C29 C26 107.8(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.424
_oxdiff_exptl_absorpt_empirical_full_min 0.711
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
