# 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_tbtmhdpppo
_database_code_depnum_ccdc_archive 'CCDC 1990683'
loop_
_audit_author_name
_audit_author_address
'Yuichi Kitagawa'
;Hokkaido University
Japan
;
_audit_update_record             
;
2020-03-16 deposited with the CCDC.	2021-07-15 downloaded from the CCDC.
;
_audit_creation_date             2020-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C141 H204 O21 P3 Tb3'
_chemical_formula_sum            'C141 H204 O21 P3 Tb3'
_chemical_formula_weight         2804.70
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O P Tb'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   17.3827(3)
_cell_length_b                   22.9977(4)
_cell_length_c                   38.2920(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15307.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    63392
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0110
_cell_measurement_theta_min      1.8120
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.593
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5832
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            124097
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.027
_diffrn_reflns_theta_min         1.813
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  30.00   0.50   27.45    --    5.00  21.00-105.00   50
  2  ω    -32.00  -7.00   0.50   27.45    --   -7.20  21.00-105.00   50
  3  ω     20.00  46.00   0.50   27.45    --    5.00  29.00 -60.00   52
  4  ω    -97.00 -16.00   0.50   27.45    --   -7.20  29.00 150.00  162
  5  ω     38.00  64.00   0.50   27.45    --   -7.20  29.00 150.00   52
  6  ω      9.00  82.00   0.50   27.45    --   -7.20  29.00  90.00  146
  7  ω    -94.00 -66.00   0.50   27.45    --   -7.20  29.00  90.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0293401000
_diffrn_orient_matrix_UB_12      -0.0107145000
_diffrn_orient_matrix_UB_13      -0.0111719000
_diffrn_orient_matrix_UB_21      0.0249787000
_diffrn_orient_matrix_UB_22      0.0029335000
_diffrn_orient_matrix_UB_23      -0.0145473000
_diffrn_orient_matrix_UB_31      0.0134136000
_diffrn_orient_matrix_UB_32      -0.0287626000
_diffrn_orient_matrix_UB_33      0.0026543000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.816
_reflns_number_gt                29895
_reflns_number_total             35085
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (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         1.926
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Flack x determined using 11734 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.498(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1570
_refine_ls_number_reflns         35085
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+9.9294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0949
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C012(H012), C014(H014), C017(H017), C019(H019), C01A(H01A),
 C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01G(H01G), C01H(H01H),
 C01I(H01I), C01J(H01J), C01N(H01N), C01P(H01P), C01R(H01R), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C024(H024), C02A(H02D),
 C02B(H02E), C02D(H02F), C02G(H02G), C02I(H02I), C02J(H02J), C02P(H02P),
 C02Q(H02Q), C02V(H02V), C02W(H02W), C02X(H02X), C031(H031), C03F(H0AA),
 C03Q(H0BA), C03T(H3BA), C041(H041), C044(H044), C04F(H9BA)
2.b Idealised Me refined as rotating group:
 C027(H02A,H02B,H02C), C02K(H02H,H02K,H02L), C02L(H02M,H02N,H02O), C02U(H02R,
 H02S,H02T), C02Y(H02U,H02Y,H), C030(H03A,H03B,H03C), C032(H03D,H03E,H03F),
 C033(H03G,H03H,H03I), C035(H03J,H03K,H03L), C037(H03M,H03N,H03O), C038(H03P,
 H03Q,H03R), C039(H03S,H03T,H03U), C03A(H03V,H03W,H03X), C03B(H03Y,HA,HB),
 C03C(H03Z,HC,HD), C03E(H03,HE,HF), C03G(H1AA,HG,HH), C03H(H2AA,HI,HJ),
 C03I(H3AA,HK,HL), C03K(H4AA,HM,HN), C03L(H5AA,HO,HP), C03M(H6AA,HQ,HR),
 C03N(H7AA,HS,HT), C03O(H8AA,HU,HV), C03P(H9AA,HW,HX), C03R(H1BA,HY,HZ),
 C03S(H2BA,H7CA,H8CA), C03U(H4BA,H9CA,H0DA), C03V(H5BA,H1DA,H2DA), C03W(H6BA,
 H3DA,H4DA), C03X(H7BA,H5DA,H6DA), C03Z(H8BA,H7DA,H8DA), C040(H04A,H04B,H04C),
 C042(H04D,H04E,H04F), C043(H04G,H04H,H04I), C045(H04J,H04K,H04L), C046(H04M,
 H04N,H04O), C047(H04P,H04Q,H04R), C049(H04S,H04T,H04U), C04A(H04V,H04W,H04X),
 C04C(H04Y,H9DA,H0EA), C04D(H04Z,H1EA,H2EA), C04E(H04,H3EA,H4EA), C04G(H0CA,
 H5EA,H6EA), C04H(H1CA,H7EA,H8EA), C04I(H2CA,H9EA,H0FA), C04K(H3CA,H1FA,H2FA),
 C04M(H4CA,H3FA,H4FA), C04O(H5CA,H5FA,H6FA), C04P(H6CA,H7FA,H8FA), C11(H11A,
 H11B,H11C), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C)
;
_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
Tb01 Tb 0.54985(2) 0.67553(2) 0.57565(2) 0.02503(6) Uani 1 1 d . . . . .
Tb02 Tb 0.50494(2) 0.67901(2) 0.92647(2) 0.02342(6) Uani 1 1 d . . . . .
Tb03 Tb 0.06640(2) 0.77190(2) 0.74069(2) 0.02742(7) Uani 1 1 d . . . . .
P004 P 0.37624(9) 0.79741(6) 0.89249(4) 0.0255(3) Uani 1 1 d . . . . .
P005 P 0.25874(8) 0.70183(6) 0.74518(4) 0.0236(3) Uani 1 1 d . . . . .
P006 P 0.42177(9) 0.79689(6) 0.60692(4) 0.0277(3) Uani 1 1 d . . . . .
O007 O 0.4973(2) 0.73382(17) 0.97658(10) 0.0285(8) Uani 1 1 d . . . . .
O008 O 0.5026(2) 0.61370(18) 0.53416(11) 0.0312(9) Uani 1 1 d . . . . .
O009 O 0.1743(2) 0.71233(17) 0.74188(11) 0.0289(9) Uani 1 1 d . . . . .
O00A O 0.5477(3) 0.73153(19) 0.52606(10) 0.0347(9) Uani 1 1 d . . . . .
O00B O 0.6456(2) 0.60761(18) 0.57083(12) 0.0329(9) Uani 1 1 d . . . . .
O00C O 0.4425(2) 0.76120(16) 0.90505(10) 0.0310(9) Uani 1 1 d . . . . .
O00D O 0.5868(3) 0.6524(2) 0.63161(11) 0.0374(11) Uani 1 1 d . . . . .
O00E O 0.6077(2) 0.74272(17) 0.92598(13) 0.0366(10) Uani 1 1 d . . . . .
O00F O 0.6542(2) 0.73602(18) 0.57802(13) 0.0380(10) Uani 1 1 d . . . . .
O00G O 0.5448(2) 0.66041(18) 0.87067(10) 0.0326(9) Uani 1 1 d . . . . .
O00H O 0.6043(2) 0.61322(18) 0.93074(12) 0.0340(10) Uani 1 1 d . . . . .
O00I O -0.0519(3) 0.8118(2) 0.74376(12) 0.0441(11) Uani 1 1 d . . . . .
O00J O 0.1671(2) 0.83946(17) 0.74289(12) 0.0351(10) Uani 1 1 d . . . . .
O00K O 0.0200(3) 0.6950(2) 0.77334(13) 0.0497(13) Uani 1 1 d . . . . .
O00L O 0.3930(2) 0.63698(18) 0.90464(11) 0.0332(10) Uani 1 1 d . . . . .
O00M O 0.4364(3) 0.63431(18) 0.59634(11) 0.0361(10) Uani 1 1 d . . . . .
O00N O 0.4612(2) 0.61469(18) 0.96727(11) 0.0330(9) Uani 1 1 d . . . . .
O00O O 0.4891(3) 0.75896(17) 0.59797(11) 0.0334(9) Uani 1 1 d . . . . .
O00P O 0.0262(3) 0.7025(2) 0.70176(13) 0.0466(12) Uani 1 1 d . . . . .
O00Q O 0.0716(3) 0.8195(2) 0.68829(11) 0.0390(10) Uani 1 1 d . . . . .
O00R O 0.0578(3) 0.8110(2) 0.79579(12) 0.0481(12) Uani 1 1 d . . . . .
C00S C 0.4489(3) 0.5782(2) 0.52967(15) 0.0285(12) Uani 1 1 d . . . . .
C00T C 0.3502(4) 0.7974(3) 0.57263(17) 0.0316(13) Uani 1 1 d . . . . .
C00U C 0.4595(4) 0.8949(3) 0.90810(17) 0.0333(14) Uani 1 1 d . . . . .
H00U H 0.483777 0.871079 0.924373 0.040 Uiso 1 1 calc R . . . .
C00V C 0.3756(3) 0.7723(2) 0.64661(15) 0.0258(11) Uani 1 1 d . . . . .
C00W C 0.2944(3) 0.7323(2) 0.78521(14) 0.0248(11) Uani 1 1 d . . . . .
C00X C 0.3087(3) 0.7310(3) 0.70807(15) 0.0255(11) Uani 1 1 d . . . . .
C00Y C 0.4040(3) 0.8722(2) 0.88642(15) 0.0256(12) Uani 1 1 d . . . . .
C00Z C 0.6991(3) 0.5889(3) 0.59031(17) 0.0296(13) Uani 1 1 d . . . . .
C010 C 0.6372(4) 0.8065(3) 0.5343(2) 0.0390(16) Uani 1 1 d . . . . .
H010 H 0.654(4) 0.837(3) 0.530(2) 0.047 Uiso 1 1 d R . . . .
C011 C 0.4090(4) 0.5776(3) 0.97039(16) 0.0305(13) Uani 1 1 d . . . . .
C012 C 0.3929(4) 0.5671(3) 0.55490(17) 0.0316(13) Uani 1 1 d . . . . .
H012 H 0.354950 0.539982 0.549726 0.038 Uiso 1 1 calc R . . . .
C013 C 0.6061(4) 0.6425(3) 0.85763(16) 0.0338(14) Uani 1 1 d . . . . .
C014 C 0.5078(4) 0.8940(3) 0.59381(19) 0.0401(15) Uani 1 1 d . . . . .
H014 H 0.534660 0.869891 0.578569 0.048 Uiso 1 1 calc R . . . .
C015 C 0.2980(3) 0.7972(3) 0.92279(17) 0.0308(13) Uani 1 1 d . . . . .
C016 C 0.7598(4) 0.5515(3) 0.57216(18) 0.0362(14) Uani 1 1 d . . . . .
C017 C 0.7042(4) 0.6015(3) 0.62587(17) 0.0373(15) Uani 1 1 d . . . . .
H017 H 0.747928 0.588902 0.637675 0.045 Uiso 1 1 calc R . . . .
C018 C 0.5252(3) 0.7812(3) 0.98736(15) 0.0284(12) Uani 1 1 d . . . . .
C019 C 0.4316(5) 0.9661(3) 0.6393(2) 0.0468(17) Uani 1 1 d . . . . .
H019 H 0.405787 0.990558 0.654685 0.056 Uiso 1 1 calc R . . . .
C01A C 0.3672(4) 0.9074(3) 0.86199(17) 0.0344(14) Uani 1 1 d . . . . .
H01A H 0.330479 0.891611 0.847092 0.041 Uiso 1 1 calc R . . . .
C01B C 0.4418(5) 0.9889(3) 0.8817(2) 0.0471(18) Uani 1 1 d . . . . .
H01B H 0.454389 1.028089 0.880186 0.057 Uiso 1 1 calc R . . . .
C01C C 0.1580(4) 0.8980(3) 0.69247(18) 0.0380(15) Uani 1 1 d . . . . .
H01C H 0.176966 0.930938 0.681344 0.046 Uiso 1 1 calc R . . . .
C01D C 0.4192(4) 0.7410(3) 0.67008(17) 0.0415(16) Uani 1 1 d . . . . .
H01D H 0.470968 0.734098 0.665545 0.050 Uiso 1 1 calc R . . . .
C01E C 0.1797(4) 0.7958(3) 0.97155(19) 0.0457(18) Uani 1 1 d . . . . .
H01E H 0.140433 0.795688 0.988050 0.055 Uiso 1 1 calc R . . . .
C01F C 0.5782(4) 0.7791(3) 0.51623(16) 0.0349(14) Uani 1 1 d . . . . .
C01G C 0.2485(4) 0.8439(3) 0.92573(19) 0.0388(14) Uani 1 1 d . . . . .
H01G H 0.254853 0.876183 0.911375 0.047 Uiso 1 1 calc R . . . .
C01H C 0.5860(3) 0.8103(3) 0.97077(16) 0.0299(13) Uani 1 1 d . . . . .
H01H H 0.602281 0.845529 0.980073 0.036 Uiso 1 1 calc R . . . .
C01I C 0.1893(4) 0.8428(3) 0.95012(19) 0.0460(17) Uani 1 1 d . . . . .
H01I H 0.155889 0.874221 0.951861 0.055 Uiso 1 1 calc R . . . .
C01J C 0.3854(4) 0.9656(3) 0.85997(19) 0.0430(16) Uani 1 1 d . . . . .
H01J H 0.359950 0.989346 0.844073 0.052 Uiso 1 1 calc R . . . .
C01K C 0.4491(4) 0.8711(2) 0.61370(15) 0.0295(13) Uani 1 1 d . . . . .
C01L C 0.2779(3) 0.6248(2) 0.74588(16) 0.0281(12) Uani 1 1 d . . . . .
C01M C 0.6232(3) 0.7895(3) 0.94139(16) 0.0299(13) Uani 1 1 d . . . . .
C01N C 0.4794(4) 0.9533(3) 0.9057(2) 0.0474(18) Uani 1 1 d . . . . .
H01N H 0.517618 0.968565 0.919997 0.057 Uiso 1 1 calc R . . . .
C01O C 0.7389(4) 0.8161(3) 0.5825(2) 0.0477(18) Uani 1 1 d . . . . .
C01P C 0.2848(5) 0.7467(3) 0.5269(2) 0.0489(19) Uani 1 1 d . . . . .
H01P H 0.277909 0.713192 0.513578 0.059 Uiso 1 1 calc R . . . .
C01Q C 0.3411(3) 0.7732(3) 0.85069(15) 0.0282(12) Uani 1 1 d . . . . .
C01R C 0.2282(4) 0.7487(3) 0.96870(19) 0.0469(18) Uani 1 1 d . . . . .
H01R H 0.221554 0.716537 0.983119 0.056 Uiso 1 1 calc R . . . .
C01S C 0.3474(3) 0.5961(3) 0.91375(17) 0.0301(13) Uani 1 1 d . . . . .
C01T C 0.3905(4) 0.5943(3) 0.58745(17) 0.0311(13) Uani 1 1 d . . . . .
C01U C 0.7273(4) 0.5694(3) 0.9303(2) 0.0429(16) Uani 1 1 d . . . . .
C01V C 0.6732(3) 0.7845(3) 0.56428(18) 0.0357(15) Uani 1 1 d . . . . .
C01W C 0.6644(4) 0.6148(3) 0.87642(19) 0.0403(16) Uani 1 1 d . . . . .
H01W H 0.708687 0.604062 0.864378 0.048 Uiso 1 1 calc R . . . .
C01X C 0.4891(5) 0.9876(3) 0.6191(2) 0.0504(19) Uani 1 1 d . . . . .
H01X H 0.502568 1.026586 0.620893 0.061 Uiso 1 1 calc R . . . .
C01Y C 0.3941(4) 0.7623(4) 0.82494(18) 0.0480(19) Uani 1 1 d . . . . .
H01Y H 0.446082 0.768129 0.829386 0.058 Uiso 1 1 calc R . . . .
C01Z C 0.5277(4) 0.9522(3) 0.5961(2) 0.0458(17) Uani 1 1 d . . . . .
H01Z H 0.566736 0.967162 0.582134 0.055 Uiso 1 1 calc R . . . .
C020 C 0.3524(3) 0.5667(3) 0.94543(17) 0.0322(14) Uani 1 1 d . . . . .
H020 H 0.315970 0.538227 0.950227 0.039 Uiso 1 1 calc R . . . .
C021 C 0.4507(4) 0.5458(3) 0.49445(16) 0.0338(14) Uani 1 1 d . . . . .
C022 C 0.4142(4) 0.5419(3) 1.00453(17) 0.0378(15) Uani 1 1 d . . . . .
C023 C 0.0685(5) 0.8827(3) 0.63965(18) 0.0488(18) Uani 1 1 d . . . . .
C024 C 0.2637(4) 0.7630(4) 0.84324(17) 0.0443(18) Uani 1 1 d . . . . .
H024 H 0.226703 0.769935 0.860272 0.053 Uiso 1 1 calc R . . . .
C025 C -0.1804(4) 0.8306(4) 0.7574(3) 0.062(2) Uani 1 1 d . . . . .
C026 C 0.1871(4) 0.8835(3) 0.72530(18) 0.0359(14) Uani 1 1 d . . . . .
C027 C 0.7608(4) 0.7837(4) 0.9254(3) 0.063(2) Uani 1 1 d . . . . .
H02A H 0.775583 0.776691 0.949149 0.095 Uiso 1 1 calc GR . . . .
H02B H 0.802516 0.801883 0.913125 0.095 Uiso 1 1 calc GR . . . .
H02C H 0.748287 0.747452 0.914304 0.095 Uiso 1 1 calc GR . . . .
C028 C 0.6137(5) 0.6532(4) 0.81823(18) 0.052(2) Uani 1 1 d . . . . .
C029 C 0.2482(5) 0.9220(3) 0.7433(2) 0.0487(18) Uani 1 1 d . . . . .
C02A C 0.3707(4) 0.7426(3) 0.79221(19) 0.0465(18) Uani 1 1 d . . . . .
H02D H 0.407268 0.736375 0.774876 0.056 Uiso 1 1 calc R . . . .
C02B C 0.3860(4) 0.7198(4) 0.70043(18) 0.0466(18) Uani 1 1 d . . . . .
H02E H 0.415426 0.697870 0.715870 0.056 Uiso 1 1 calc R . . . .
C02C C 0.6909(3) 0.8234(3) 0.92463(19) 0.0394(14) Uani 1 1 d . . . . .
C02D C 0.2418(4) 0.7430(3) 0.81103(18) 0.0428(17) Uani 1 1 d . . . . .
H02F H 0.189845 0.736628 0.806596 0.051 Uiso 1 1 calc R . . . .
C02E C 0.2845(4) 0.5820(3) 0.88658(19) 0.0379(15) Uani 1 1 d . . . . .
C02F C -0.0965(4) 0.8253(3) 0.7686(2) 0.0443(17) Uani 1 1 d . . . . .
C02G C 0.3384(4) 0.7475(3) 0.55372(19) 0.0375(15) Uani 1 1 d . . . . .
H02G H 0.366405 0.714131 0.558912 0.045 Uiso 1 1 calc R . . . .
C02I C 0.2874(4) 0.7493(3) 0.94413(18) 0.0368(15) Uani 1 1 d . . . . .
H02I H 0.319963 0.717429 0.942084 0.044 Uiso 1 1 calc R . . . .
C02J C 0.2670(4) 0.7632(3) 0.68378(18) 0.0424(17) Uani 1 1 d . . . . .
H02J H 0.215663 0.771795 0.688264 0.051 Uiso 1 1 calc R . . . .
C02K C 0.6150(6) 0.7186(4) 0.8124(2) 0.072(3) Uani 1 1 d . . . . .
H02H H 0.570411 0.735789 0.823055 0.108 Uiso 1 1 calc GR . . . .
H02K H 0.614785 0.726656 0.787838 0.108 Uiso 1 1 calc GR . . . .
H02L H 0.660584 0.734715 0.822773 0.108 Uiso 1 1 calc GR . . . .
C02L C 0.5228(5) 0.5080(4) 0.4942(2) 0.066(3) Uani 1 1 d . . . . .
H02M H 0.566987 0.531782 0.498915 0.100 Uiso 1 1 calc GR . . . .
H02N H 0.528275 0.490029 0.471741 0.100 Uiso 1 1 calc GR . . . .
H02O H 0.518380 0.478553 0.511846 0.100 Uiso 1 1 calc GR . . . .
C02M C 0.6488(4) 0.6315(3) 0.64510(16) 0.0348(14) Uani 1 1 d . . . . .
C02N C 0.0044(4) 0.6508(4) 0.7027(2) 0.0505(19) Uani 1 1 d . . . . .
C02O C 0.5445(4) 0.8056(3) 0.48263(18) 0.0428(16) Uani 1 1 d . . . . .
C02P C 0.2999(4) 0.7826(3) 0.65347(18) 0.0449(18) Uani 1 1 d . . . . .
H02P H 0.270310 0.803081 0.637387 0.054 Uiso 1 1 calc R . . . .
C02Q C 0.4112(4) 0.9078(3) 0.63713(19) 0.0399(16) Uani 1 1 d . . . . .
H02Q H 0.372207 0.893224 0.651282 0.048 Uiso 1 1 calc R . . . .
C02R C 0.1013(4) 0.8651(3) 0.67555(17) 0.0370(15) Uani 1 1 d . . . . .
C02S C 0.6608(4) 0.6021(3) 0.91167(18) 0.0325(14) Uani 1 1 d . . . . .
C02T C 0.3277(4) 0.5790(3) 0.6152(2) 0.0435(17) Uani 1 1 d . . . . .
C02U C 0.3447(5) 0.5027(4) 1.0110(2) 0.056(2) Uani 1 1 d . . . . .
H02R H 0.298396 0.525317 1.009628 0.083 Uiso 1 1 calc GR . . . .
H02S H 0.348662 0.485547 1.033813 0.083 Uiso 1 1 calc GR . . . .
H02T H 0.343376 0.472521 0.993699 0.083 Uiso 1 1 calc GR . . . .
C02V C 0.3066(4) 0.8463(3) 0.56575(17) 0.0430(17) Uani 1 1 d . . . . .
H02V H 0.313665 0.879974 0.578824 0.052 Uiso 1 1 calc R . . . .
C02W C 0.2420(5) 0.7953(3) 0.5200(2) 0.0510(19) Uani 1 1 d . . . . .
H02W H 0.205741 0.794571 0.502181 0.061 Uiso 1 1 calc R . . . .
C02X C 0.2522(5) 0.8450(3) 0.5392(2) 0.054(2) Uani 1 1 d . . . . .
H02X H 0.222653 0.877744 0.534405 0.065 Uiso 1 1 calc R . . . .
C02Y C 0.3139(6) 0.5902(4) 0.8506(2) 0.068(3) Uani 1 1 d . . . . .
H02U H 0.337068 0.627888 0.848563 0.102 Uiso 1 1 calc GR . . . .
H02Y H 0.272021 0.587082 0.834296 0.102 Uiso 1 1 calc GR . . . .
H H 0.351497 0.560795 0.845485 0.102 Uiso 1 1 calc GR . . . .
C02Z C -0.0021(5) 0.6437(4) 0.7669(2) 0.068(3) Uani 1 1 d . . . . .
C030 C 0.4225(6) 0.5848(3) 1.03415(18) 0.061(2) Uani 1 1 d . . . . .
H03A H 0.467901 0.607793 1.030647 0.091 Uiso 1 1 calc GR . . . .
H03B H 0.426604 0.564049 1.055835 0.091 Uiso 1 1 calc GR . . . .
H03C H 0.378219 0.609697 1.034811 0.091 Uiso 1 1 calc GR . . . .
C031 C -0.0726(4) 0.8351(3) 0.80281(19) 0.0493(18) Uani 1 1 d . . . . .
H031 H -0.109369 0.847884 0.818695 0.059 Uiso 1 1 calc R . . . .
C032 C 0.3789(5) 0.5082(3) 0.4875(2) 0.0514(19) Uani 1 1 d . . . . .
H03D H 0.376878 0.477071 0.504204 0.077 Uiso 1 1 calc GR . . . .
H03E H 0.381553 0.492332 0.464360 0.077 Uiso 1 1 calc GR . . . .
H03F H 0.333587 0.531763 0.489680 0.077 Uiso 1 1 calc GR . . . .
C033 C 0.2529(5) 0.5205(4) 0.8901(2) 0.063(2) Uani 1 1 d . . . . .
H03G H 0.294116 0.493049 0.887637 0.094 Uiso 1 1 calc GR . . . .
H03H H 0.215118 0.513796 0.872314 0.094 Uiso 1 1 calc GR . . . .
H03I H 0.229609 0.516024 0.912700 0.094 Uiso 1 1 calc GR . . . .
C034 C 0.4871(4) 0.8065(3) 1.02006(17) 0.0370(14) Uani 1 1 d . . . . .
C035 C 0.8076(5) 0.5145(4) 0.5972(2) 0.056(2) Uani 1 1 d . . . . .
H03J H 0.835233 0.539397 0.612946 0.084 Uiso 1 1 calc GR . . . .
H03K H 0.843415 0.491330 0.584155 0.084 Uiso 1 1 calc GR . . . .
H03L H 0.774146 0.489436 0.610347 0.084 Uiso 1 1 calc GR . . . .
C037 C 0.2182(5) 0.6235(5) 0.8939(3) 0.081(3) Uani 1 1 d . . . . .
H03M H 0.202578 0.619689 0.917824 0.122 Uiso 1 1 calc GR . . . .
H03N H 0.175744 0.614242 0.878875 0.122 Uiso 1 1 calc GR . . . .
H03O H 0.234620 0.662700 0.889588 0.122 Uiso 1 1 calc GR . . . .
C038 C 0.4891(6) 0.5059(4) 1.0020(2) 0.066(2) Uani 1 1 d . . . . .
H03P H 0.483364 0.476493 0.984427 0.099 Uiso 1 1 calc GR . . . .
H03Q H 0.499299 0.487775 1.024149 0.099 Uiso 1 1 calc GR . . . .
H03R H 0.531172 0.530994 0.995989 0.099 Uiso 1 1 calc GR . . . .
C039 C -0.1845(6) 0.8695(7) 0.7264(3) 0.123(6) Uani 1 1 d . . . . .
H03S H -0.153107 0.903221 0.730324 0.184 Uiso 1 1 calc GR . . . .
H03T H -0.236819 0.881286 0.722679 0.184 Uiso 1 1 calc GR . . . .
H03U H -0.166149 0.849081 0.706163 0.184 Uiso 1 1 calc GR . . . .
C03A C 0.8058(4) 0.5788(4) 0.9119(2) 0.058(2) Uani 1 1 d . . . . .
H03V H 0.805745 0.558957 0.889840 0.087 Uiso 1 1 calc GR . . . .
H03W H 0.846259 0.563572 0.926311 0.087 Uiso 1 1 calc GR . . . .
H03X H 0.813935 0.619589 0.908176 0.087 Uiso 1 1 calc GR . . . .
C03B C 0.5419(6) 0.6290(5) 0.8011(2) 0.078(3) Uani 1 1 d . . . . .
H03Y H 0.542952 0.587305 0.802112 0.118 Uiso 1 1 calc GR . . . .
HA H 0.539997 0.641277 0.777142 0.118 Uiso 1 1 calc GR . . . .
HB H 0.497219 0.643100 0.813166 0.118 Uiso 1 1 calc GR . . . .
C03C C 0.4563(7) 0.7575(4) 1.0426(2) 0.081(3) Uani 1 1 d . . . . .
H03Z H 0.415538 0.737921 1.030487 0.122 Uiso 1 1 calc GR . . . .
HC H 0.437018 0.773173 1.064144 0.122 Uiso 1 1 calc GR . . . .
HD H 0.496968 0.730446 1.047501 0.122 Uiso 1 1 calc GR . . . .
C03D C 0.0245(5) 0.8381(5) 0.8531(2) 0.068(3) Uani 1 1 d . . . . .
C03E C 0.7352(4) 0.5943(4) 0.9668(2) 0.0507(19) Uani 1 1 d . . . . .
H03 H 0.750598 0.634316 0.965299 0.076 Uiso 1 1 calc GR . . . .
HE H 0.773329 0.572703 0.979452 0.076 Uiso 1 1 calc GR . . . .
HF H 0.686714 0.591651 0.978658 0.076 Uiso 1 1 calc GR . . . .
C03F C 0.3598(5) 0.5427(3) 0.7551(2) 0.055(2) Uani 1 1 d . . . . .
H0AA H 0.407382 0.527540 0.761447 0.066 Uiso 1 1 calc R . . . .
C03G C 0.0782(7) 0.8307(4) 0.6152(2) 0.077(3) Uani 1 1 d . . . . .
H1AA H 0.131844 0.825123 0.610185 0.115 Uiso 1 1 calc GR . . . .
HG H 0.050956 0.837897 0.593786 0.115 Uiso 1 1 calc GR . . . .
HH H 0.057955 0.796432 0.626126 0.115 Uiso 1 1 calc GR . . . .
C03H C 0.7141(6) 0.8263(5) 0.6201(2) 0.075(3) Uani 1 1 d . . . . .
H2AA H 0.668063 0.849315 0.620385 0.112 Uiso 1 1 calc GR . . . .
HI H 0.754226 0.846451 0.632352 0.112 Uiso 1 1 calc GR . . . .
HJ H 0.704520 0.789607 0.631166 0.112 Uiso 1 1 calc GR . . . .
C03I C 0.7563(5) 0.8760(3) 0.5660(2) 0.061(2) Uani 1 1 d . . . . .
H3AA H 0.769399 0.871042 0.541852 0.091 Uiso 1 1 calc GR . . . .
HK H 0.798563 0.893837 0.578093 0.091 Uiso 1 1 calc GR . . . .
HL H 0.711674 0.900468 0.567873 0.091 Uiso 1 1 calc GR . . . .
C03J C 0.6549(5) 0.6373(4) 0.68471(19) 0.0498(18) Uani 1 1 d . . . . .
C03K C 0.6425(6) 0.7013(4) 0.6939(2) 0.074(3) Uani 1 1 d . . . . .
H4AA H 0.682956 0.724183 0.683770 0.110 Uiso 1 1 calc GR . . . .
HM H 0.643119 0.705850 0.718810 0.110 Uiso 1 1 calc GR . . . .
HN H 0.593827 0.713944 0.684872 0.110 Uiso 1 1 calc GR . . . .
C03L C 0.2778(6) 0.6314(4) 0.6197(3) 0.089(4) Uani 1 1 d . . . . .
H5AA H 0.308984 0.665810 0.618877 0.134 Uiso 1 1 calc GR . . . .
HO H 0.251929 0.629289 0.641772 0.134 Uiso 1 1 calc GR . . . .
HP H 0.240415 0.632701 0.601219 0.134 Uiso 1 1 calc GR . . . .
C03M C 0.2853(6) 0.5247(4) 0.6075(3) 0.085(4) Uani 1 1 d . . . . .
H6AA H 0.256540 0.529345 0.586282 0.128 Uiso 1 1 calc GR . . . .
HQ H 0.250692 0.516305 0.626378 0.128 Uiso 1 1 calc GR . . . .
HR H 0.321166 0.493288 0.604895 0.128 Uiso 1 1 calc GR . . . .
C03N C 0.2724(6) 0.9754(4) 0.7228(3) 0.070(3) Uani 1 1 d . . . . .
H7AA H 0.295454 0.963595 0.701133 0.105 Uiso 1 1 calc GR . . . .
HS H 0.309000 0.997366 0.736159 0.105 Uiso 1 1 calc GR . . . .
HT H 0.228108 0.999071 0.718087 0.105 Uiso 1 1 calc GR . . . .
C03O C 0.7044(6) 0.5067(3) 0.9322(3) 0.088(4) Uani 1 1 d . . . . .
H8AA H 0.654781 0.503467 0.942983 0.132 Uiso 1 1 calc GR . . . .
HU H 0.741608 0.485622 0.945746 0.132 Uiso 1 1 calc GR . . . .
HV H 0.702284 0.490748 0.909032 0.132 Uiso 1 1 calc GR . . . .
C03P C 0.6859(6) 0.6269(6) 0.8023(2) 0.085(4) Uani 1 1 d . . . . .
H9AA H 0.730407 0.641695 0.814170 0.128 Uiso 1 1 calc GR . . . .
HW H 0.688665 0.637145 0.777982 0.128 Uiso 1 1 calc GR . . . .
HX H 0.684189 0.585394 0.804551 0.128 Uiso 1 1 calc GR . . . .
C03Q C 0.3491(4) 0.6023(3) 0.7554(2) 0.0484(19) Uani 1 1 d . . . . .
H0BA H 0.388912 0.626961 0.761973 0.058 Uiso 1 1 calc R . . . .
C03R C -0.2326(5) 0.8547(5) 0.7861(3) 0.081(3) Uani 1 1 d . . . . .
H1BA H -0.231784 0.828926 0.805855 0.121 Uiso 1 1 calc GR . . . .
HY H -0.284259 0.857853 0.777450 0.121 Uiso 1 1 calc GR . . . .
HZ H -0.214573 0.892386 0.793110 0.121 Uiso 1 1 calc GR . . . .
C03S C 0.4581(5) 0.5918(3) 0.46578(19) 0.0529(19) Uani 1 1 d . . . . .
H2BA H 0.412439 0.615308 0.465328 0.079 Uiso 1 1 calc GR . . . .
H7CA H 0.464529 0.573046 0.443586 0.079 Uiso 1 1 calc GR . . . .
H8CA H 0.501908 0.616011 0.470462 0.079 Uiso 1 1 calc GR . . . .
C03T C 0.3024(5) 0.5062(3) 0.7458(2) 0.057(2) Uani 1 1 d . . . . .
H3BA H 0.310390 0.466181 0.745936 0.069 Uiso 1 1 calc R . . . .
C03U C 0.7085(5) 0.8811(3) 0.9433(2) 0.058(2) Uani 1 1 d . . . . .
H4BA H 0.662855 0.904577 0.943966 0.087 Uiso 1 1 calc GR . . . .
H9CA H 0.748272 0.901420 0.930968 0.087 Uiso 1 1 calc GR . . . .
H0DA H 0.725264 0.873237 0.966751 0.087 Uiso 1 1 calc GR . . . .
C03V C 0.0910(6) 0.8805(5) 0.8538(2) 0.080(3) Uani 1 1 d . . . . .
H5BA H 0.111155 0.882940 0.877112 0.121 Uiso 1 1 calc GR . . . .
H1DA H 0.073414 0.918204 0.846550 0.121 Uiso 1 1 calc GR . . . .
H2DA H 0.130621 0.867351 0.838249 0.121 Uiso 1 1 calc GR . . . .
C03W C 0.1098(7) 0.9350(5) 0.6231(3) 0.089(4) Uani 1 1 d . . . . .
H6BA H 0.108006 0.967461 0.638887 0.134 Uiso 1 1 calc GR . . . .
H3DA H 0.084821 0.945293 0.601631 0.134 Uiso 1 1 calc GR . . . .
H4DA H 0.162485 0.925031 0.618514 0.134 Uiso 1 1 calc GR . . . .
C03X C 0.6681(5) 0.8375(4) 0.8866(2) 0.058(2) Uani 1 1 d . . . . .
H7BA H 0.650379 0.802810 0.875308 0.087 Uiso 1 1 calc GR . . . .
H5DA H 0.712024 0.852542 0.874366 0.087 Uiso 1 1 calc GR . . . .
H6DA H 0.627838 0.866083 0.886591 0.087 Uiso 1 1 calc GR . . . .
C03Y C -0.0024(5) 0.6218(4) 0.6664(3) 0.067(2) Uani 1 1 d . . . . .
C03Z C 0.8134(5) 0.5933(4) 0.5532(3) 0.068(3) Uani 1 1 d . . . . .
H8BA H 0.785250 0.613494 0.535315 0.102 Uiso 1 1 calc GR . . . .
H7DA H 0.854863 0.571950 0.542728 0.102 Uiso 1 1 calc GR . . . .
H8DA H 0.833821 0.620984 0.569516 0.102 Uiso 1 1 calc GR . . . .
C040 C 0.4199(5) 0.8433(5) 1.0072(2) 0.074(3) Uani 1 1 d . . . . .
H04A H 0.439077 0.875170 0.993565 0.111 Uiso 1 1 calc GR . . . .
H04B H 0.391888 0.858183 1.026928 0.111 Uiso 1 1 calc GR . . . .
H04C H 0.386380 0.819855 0.993165 0.111 Uiso 1 1 calc GR . . . .
C041 C -0.0097(5) 0.6199(4) 0.7337(3) 0.074(3) Uani 1 1 d . . . . .
H041 H -0.025115 0.581275 0.731903 0.089 Uiso 1 1 calc R . . . .
C042 C -0.0152(6) 0.8957(6) 0.6445(3) 0.093(4) Uani 1 1 d . . . . .
H04D H -0.039386 0.863818 0.656429 0.140 Uiso 1 1 calc GR . . . .
H04E H -0.038994 0.901064 0.622141 0.140 Uiso 1 1 calc GR . . . .
H04F H -0.020831 0.930465 0.658146 0.140 Uiso 1 1 calc GR . . . .
C043 C 0.8090(5) 0.7781(4) 0.5799(3) 0.070(3) Uani 1 1 d . . . . .
H04G H 0.798678 0.741310 0.590723 0.104 Uiso 1 1 calc GR . . . .
H04H H 0.851326 0.796640 0.591500 0.104 Uiso 1 1 calc GR . . . .
H04I H 0.821635 0.772182 0.555742 0.104 Uiso 1 1 calc GR . . . .
C044 C 0.2198(4) 0.5881(3) 0.7364(3) 0.061(2) Uani 1 1 d . . . . .
H044 H 0.171955 0.602782 0.730046 0.073 Uiso 1 1 calc R . . . .
C045 C -0.0549(7) 0.6593(5) 0.6436(3) 0.096(4) Uani 1 1 d . . . . .
H04J H -0.105765 0.659614 0.653321 0.144 Uiso 1 1 calc GR . . . .
H04K H -0.056538 0.643512 0.620409 0.144 Uiso 1 1 calc GR . . . .
H04L H -0.035228 0.698289 0.642774 0.144 Uiso 1 1 calc GR . . . .
C046 C 0.5406(5) 0.8438(4) 1.04217(19) 0.057(2) Uani 1 1 d . . . . .
H04M H 0.585751 0.821857 1.048078 0.086 Uiso 1 1 calc GR . . . .
H04N H 0.514622 0.855393 1.063171 0.086 Uiso 1 1 calc GR . . . .
H04O H 0.555315 0.877804 1.029206 0.086 Uiso 1 1 calc GR . . . .
C047 C 0.0534(6) 0.7790(5) 0.8684(2) 0.085(3) Uani 1 1 d . . . . .
H04P H 0.093015 0.763432 0.853669 0.127 Uiso 1 1 calc GR . . . .
H04Q H 0.011284 0.752013 0.869559 0.127 Uiso 1 1 calc GR . . . .
H04R H 0.073590 0.785174 0.891455 0.127 Uiso 1 1 calc GR . . . .
C048 C 0.0025(4) 0.8272(4) 0.81517(18) 0.0500(18) Uani 1 1 d . . . . .
C049 C 0.3721(6) 0.5701(5) 0.6502(2) 0.080(3) Uani 1 1 d . . . . .
H04S H 0.401211 0.534645 0.649062 0.121 Uiso 1 1 calc GR . . . .
H04T H 0.336021 0.567811 0.669151 0.121 Uiso 1 1 calc GR . . . .
H04U H 0.406334 0.602209 0.653970 0.121 Uiso 1 1 calc GR . . . .
C04A C 0.2173(10) 0.9400(6) 0.7769(3) 0.136(7) Uani 1 1 d . . . . .
H04V H 0.185960 0.973934 0.773772 0.203 Uiso 1 1 calc GR . . . .
H04W H 0.258939 0.948758 0.792479 0.203 Uiso 1 1 calc GR . . . .
H04X H 0.186755 0.909135 0.786476 0.203 Uiso 1 1 calc GR . . . .
C04C C 0.7204(5) 0.5107(4) 0.5464(2) 0.063(2) Uani 1 1 d . . . . .
H04Y H 0.684111 0.486705 0.558616 0.094 Uiso 1 1 calc GR . . . .
H9DA H 0.758269 0.486560 0.535319 0.094 Uiso 1 1 calc GR . . . .
H0EA H 0.693963 0.533182 0.529004 0.094 Uiso 1 1 calc GR . . . .
C04D C 0.5885(8) 0.6021(5) 0.7001(2) 0.095(4) Uani 1 1 d . . . . .
H04Z H 0.540551 0.617645 0.691887 0.142 Uiso 1 1 calc GR . . . .
H1EA H 0.590282 0.604243 0.725078 0.142 Uiso 1 1 calc GR . . . .
H2EA H 0.593097 0.562267 0.692847 0.142 Uiso 1 1 calc GR . . . .
C04E C 0.7315(6) 0.6173(5) 0.6995(2) 0.084(3) Uani 1 1 d . . . . .
H04 H 0.737189 0.576200 0.695870 0.126 Uiso 1 1 calc GR . . . .
H3EA H 0.733182 0.625443 0.724121 0.126 Uiso 1 1 calc GR . . . .
H4EA H 0.772612 0.637511 0.688022 0.126 Uiso 1 1 calc GR . . . .
C04F C 0.2334(5) 0.5282(3) 0.7363(3) 0.077(3) Uani 1 1 d . . . . .
H9BA H 0.194201 0.502989 0.729608 0.092 Uiso 1 1 calc R . . . .
C04G C -0.0419(7) 0.8573(8) 0.8754(3) 0.132(6) Uani 1 1 d . . . . .
H0CA H -0.026185 0.858268 0.899430 0.198 Uiso 1 1 calc GR . . . .
H5EA H -0.083844 0.830531 0.872719 0.198 Uiso 1 1 calc GR . . . .
H6EA H -0.058091 0.895448 0.868322 0.198 Uiso 1 1 calc GR . . . .
C04H C 0.5278(12) 0.7570(4) 0.4575(3) 0.150(8) Uani 1 1 d . . . . .
H1CA H 0.573666 0.734526 0.453891 0.225 Uiso 1 1 calc GR . . . .
H7EA H 0.511047 0.773011 0.435621 0.225 Uiso 1 1 calc GR . . . .
H8EA H 0.488193 0.732561 0.466898 0.225 Uiso 1 1 calc GR . . . .
C04I C 0.4734(7) 0.8369(7) 0.4931(3) 0.112(5) Uani 1 1 d . . . . .
H2CA H 0.484961 0.863119 0.511868 0.168 Uiso 1 1 calc GR . . . .
H9EA H 0.435367 0.809384 0.500566 0.168 Uiso 1 1 calc GR . . . .
H0FA H 0.454070 0.858541 0.473503 0.168 Uiso 1 1 calc GR . . . .
C04K C -0.2052(5) 0.7699(6) 0.7501(4) 0.126(6) Uani 1 1 d . . . . .
H3CA H -0.174482 0.754076 0.731567 0.189 Uiso 1 1 calc GR . . . .
H1FA H -0.258345 0.769781 0.743306 0.189 Uiso 1 1 calc GR . . . .
H2FA H -0.198771 0.746726 0.770747 0.189 Uiso 1 1 calc GR . . . .
C04M C 0.5986(6) 0.8475(5) 0.4648(3) 0.095(4) Uani 1 1 d . . . . .
H4CA H 0.606788 0.880683 0.479519 0.142 Uiso 1 1 calc GR . . . .
H3FA H 0.576560 0.859896 0.443024 0.142 Uiso 1 1 calc GR . . . .
H4FA H 0.646882 0.828556 0.460423 0.142 Uiso 1 1 calc GR . . . .
C04O C 0.0758(7) 0.6219(7) 0.6503(3) 0.120(5) Uani 1 1 d . . . . .
H5CA H 0.091569 0.661247 0.645895 0.180 Uiso 1 1 calc GR . . . .
H5FA H 0.074426 0.600786 0.628662 0.180 Uiso 1 1 calc GR . . . .
H6FA H 0.111670 0.603752 0.665906 0.180 Uiso 1 1 calc GR . . . .
C04P C 0.3199(7) 0.8848(4) 0.7490(5) 0.143(7) Uani 1 1 d . . . . .
H6CA H 0.313880 0.862085 0.769854 0.214 Uiso 1 1 calc GR . . . .
H7FA H 0.364079 0.909566 0.751318 0.214 Uiso 1 1 calc GR . . . .
H8FA H 0.326943 0.859320 0.729380 0.214 Uiso 1 1 calc GR . . . .
C11 C -0.0356(8) 0.5591(5) 0.6682(4) 0.111(5) Uani 1 1 d . . . . .
H11A H -0.006089 0.536385 0.684395 0.167 Uiso 1 1 calc GR . . . .
H11B H -0.033106 0.541494 0.645456 0.167 Uiso 1 1 calc GR . . . .
H11C H -0.088239 0.560563 0.675763 0.167 Uiso 1 1 calc GR . . . .
C12 C -0.0180(9) 0.6064(6) 0.7994(3) 0.120(6) Uani 1 1 d . . . . .
C2 C 0.0523(11) 0.6013(8) 0.8202(4) 0.172(9) Uani 1 1 d . . . . .
H2A H 0.087958 0.576024 0.808564 0.259 Uiso 1 1 calc GR . . . .
H2B H 0.040034 0.585611 0.842764 0.259 Uiso 1 1 calc GR . . . .
H2C H 0.075159 0.639076 0.822997 0.259 Uiso 1 1 calc GR . . . .
C6 C -0.0819(11) 0.6371(14) 0.8189(5) 0.28(2) Uani 1 1 d . . . . .
H6A H -0.063949 0.648304 0.841615 0.417 Uiso 1 1 calc GR . . . .
H6B H -0.125089 0.611362 0.821280 0.417 Uiso 1 1 calc GR . . . .
H6C H -0.097293 0.671100 0.806126 0.417 Uiso 1 1 calc GR . . . .
C9 C -0.052(2) 0.5489(11) 0.7904(6) 0.38(3) Uani 1 1 d . . . . .
H9A H -0.103606 0.554430 0.781789 0.576 Uiso 1 1 calc GR . . . .
H9B H -0.053607 0.524795 0.810843 0.576 Uiso 1 1 calc GR . . . .
H9C H -0.021575 0.530461 0.772724 0.576 Uiso 1 1 calc GR . . . .


_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
Tb01 O008 2.285(4) . ?
Tb01 O00A 2.295(4) . ?
Tb01 O00B 2.291(4) . ?
Tb01 O00D 2.299(4) . ?
Tb01 O00F 2.287(4) . ?
Tb01 O00M 2.327(4) . ?
Tb01 O00O 2.351(4) . ?
Tb02 O007 2.300(4) . ?
Tb02 O00C 2.329(4) . ?
Tb02 O00E 2.310(4) . ?
Tb02 O00G 2.287(4) . ?
Tb02 O00H 2.302(4) . ?
Tb02 O00L 2.328(4) . ?
Tb02 O00N 2.282(4) . ?
Tb03 O009 2.323(4) . ?
Tb03 O00I 2.255(4) . ?
Tb03 O00J 2.343(4) . ?
Tb03 O00K 2.311(5) . ?
Tb03 O00P 2.293(5) . ?
Tb03 O00Q 2.287(4) . ?
Tb03 O00R 2.298(4) . ?
P004 O00C 1.500(4) . ?
P004 C00Y 1.803(6) . ?
P004 C015 1.788(6) . ?
P004 C01Q 1.802(6) . ?
P005 O009 1.493(4) . ?
P005 C00W 1.796(6) . ?
P005 C00X 1.795(6) . ?
P005 C01L 1.803(6) . ?
P006 O00O 1.499(4) . ?
P006 C00T 1.809(7) . ?
P006 C00V 1.809(6) . ?
P006 C01K 1.790(6) . ?
O007 C018 1.263(7) . ?
O008 C00S 1.253(7) . ?
O00A C01F 1.272(8) . ?
O00B C00Z 1.267(7) . ?
O00D C02M 1.288(8) . ?
O00E C01M 1.256(7) . ?
O00F C01V 1.276(8) . ?
O00G C013 1.247(7) . ?
O00H C02S 1.251(8) . ?
O00I C02F 1.267(8) . ?
O00J C026 1.265(8) . ?
O00K C02Z 1.264(10) . ?
O00L C01S 1.279(7) . ?
O00M C01T 1.264(7) . ?
O00N C011 1.251(7) . ?
O00P C02N 1.249(9) . ?
O00Q C02R 1.267(8) . ?
O00R C048 1.270(8) . ?
C00S C012 1.394(9) . ?
C00S C021 1.541(8) . ?
C00T C02G 1.373(9) . ?
C00T C02V 1.382(9) . ?
C00U H00U 0.9300 . ?
C00U C00Y 1.375(9) . ?
C00U C01N 1.391(9) . ?
C00V C01D 1.378(9) . ?
C00V C02P 1.363(9) . ?
C00W C02A 1.374(9) . ?
C00W C02D 1.370(9) . ?
C00X C02B 1.399(9) . ?
C00X C02J 1.393(9) . ?
C00Y C01A 1.392(8) . ?
C00Z C016 1.529(8) . ?
C00Z C017 1.395(9) . ?
C010 H010 0.79(8) . ?
C010 C01F 1.388(10) . ?
C010 C01V 1.404(10) . ?
C011 C020 1.394(9) . ?
C011 C022 1.546(9) . ?
C012 H012 0.9300 . ?
C012 C01T 1.395(9) . ?
C013 C01W 1.397(10) . ?
C013 C028 1.534(9) . ?
C014 H014 0.9300 . ?
C014 C01K 1.378(9) . ?
C014 C01Z 1.384(9) . ?
C015 C01G 1.382(9) . ?
C015 C02I 1.382(9) . ?
C016 C035 1.528(10) . ?
C016 C03Z 1.525(11) . ?
C016 C04C 1.524(10) . ?
C017 H017 0.9300 . ?
C017 C02M 1.395(9) . ?
C018 C01H 1.403(8) . ?
C018 C034 1.532(9) . ?
C019 H019 0.9300 . ?
C019 C01X 1.355(11) . ?
C019 C02Q 1.390(9) . ?
C01A H01A 0.9300 . ?
C01A C01J 1.377(9) . ?
C01B H01B 0.9300 . ?
C01B C01J 1.394(11) . ?
C01B C01N 1.392(11) . ?
C01C H01C 0.9300 . ?
C01C C026 1.396(10) . ?
C01C C02R 1.401(10) . ?
C01D H01D 0.9300 . ?
C01D C02B 1.386(9) . ?
C01E H01E 0.9300 . ?
C01E C01I 1.366(11) . ?
C01E C01R 1.378(11) . ?
C01F C02O 1.540(9) . ?
C01G H01G 0.9300 . ?
C01G C01I 1.391(10) . ?
C01H H01H 0.9300 . ?
C01H C01M 1.383(9) . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01K C02Q 1.398(9) . ?
C01L C03Q 1.390(9) . ?
C01L C044 1.365(9) . ?
C01M C02C 1.551(9) . ?
C01N H01N 0.9300 . ?
C01O C01V 1.523(9) . ?
C01O C03H 1.519(11) . ?
C01O C03I 1.545(11) . ?
C01O C043 1.503(11) . ?
C01P H01P 0.9300 . ?
C01P C02G 1.388(10) . ?
C01P C02W 1.367(11) . ?
C01Q C01Y 1.372(9) . ?
C01Q C024 1.394(9) . ?
C01R H01R 0.9300 . ?
C01R C02I 1.394(10) . ?
C01S C020 1.391(9) . ?
C01S C02E 1.544(9) . ?
C01T C02T 1.563(9) . ?
C01U C02S 1.552(9) . ?
C01U C03A 1.550(11) . ?
C01U C03E 1.516(11) . ?
C01U C03O 1.498(11) . ?
C01W H01W 0.9300 . ?
C01W C02S 1.383(10) . ?
C01X H01X 0.9300 . ?
C01X C01Z 1.376(11) . ?
C01Y H01Y 0.9300 . ?
C01Y C02A 1.393(9) . ?
C01Z H01Z 0.9300 . ?
C020 H020 0.9300 . ?
C021 C02L 1.523(10) . ?
C021 C032 1.541(9) . ?
C021 C03S 1.531(9) . ?
C022 C02U 1.529(10) . ?
C022 C030 1.509(10) . ?
C022 C038 1.547(11) . ?
C023 C02R 1.542(9) . ?
C023 C03G 1.529(12) . ?
C023 C03W 1.538(12) . ?
C023 C042 1.497(13) . ?
C024 H024 0.9300 . ?
C024 C02D 1.371(10) . ?
C025 C02F 1.525(9) . ?
C025 C039 1.488(15) . ?
C025 C03R 1.531(12) . ?
C025 C04K 1.487(14) . ?
C026 C029 1.544(10) . ?
C027 H02A 0.9600 . ?
C027 H02B 0.9600 . ?
C027 H02C 0.9600 . ?
C027 C02C 1.519(10) . ?
C028 C02K 1.520(12) . ?
C028 C03B 1.517(12) . ?
C028 C03P 1.521(12) . ?
C029 C03N 1.519(11) . ?
C029 C04A 1.452(14) . ?
C029 C04P 1.528(13) . ?
C02A H02D 0.9300 . ?
C02B H02E 0.9300 . ?
C02C C03U 1.538(10) . ?
C02C C03X 1.542(11) . ?
C02D H02F 0.9300 . ?
C02E C02Y 1.483(11) . ?
C02E C033 1.522(10) . ?
C02E C037 1.522(11) . ?
C02F C031 1.392(10) . ?
C02G H02G 0.9300 . ?
C02I H02I 0.9300 . ?
C02J H02J 0.9300 . ?
C02J C02P 1.369(9) . ?
C02K H02H 0.9600 . ?
C02K H02K 0.9600 . ?
C02K H02L 0.9600 . ?
C02L H02M 0.9600 . ?
C02L H02N 0.9600 . ?
C02L H02O 0.9600 . ?
C02M C03J 1.526(10) . ?
C02N C03Y 1.544(12) . ?
C02N C041 1.406(12) . ?
C02O C04H 1.502(12) . ?
C02O C04I 1.484(13) . ?
C02O C04M 1.511(11) . ?
C02P H02P 0.9300 . ?
C02Q H02Q 0.9300 . ?
C02T C03L 1.493(11) . ?
C02T C03M 1.479(11) . ?
C02T C049 1.563(13) . ?
C02U H02R 0.9600 . ?
C02U H02S 0.9600 . ?
C02U H02T 0.9600 . ?
C02V H02V 0.9300 . ?
C02V C02X 1.390(10) . ?
C02W H02W 0.9300 . ?
C02W C02X 1.369(11) . ?
C02X H02X 0.9300 . ?
C02Y H02U 0.9600 . ?
C02Y H02Y 0.9600 . ?
C02Y H 0.9600 . ?
C02Z C041 1.392(14) . ?
C02Z C12 1.536(13) . ?
C030 H03A 0.9600 . ?
C030 H03B 0.9600 . ?
C030 H03C 0.9600 . ?
C031 H031 0.9300 . ?
C031 C048 1.401(11) . ?
C032 H03D 0.9600 . ?
C032 H03E 0.9600 . ?
C032 H03F 0.9600 . ?
C033 H03G 0.9600 . ?
C033 H03H 0.9600 . ?
C033 H03I 0.9600 . ?
C034 C03C 1.517(10) . ?
C034 C040 1.524(10) . ?
C034 C046 1.523(10) . ?
C035 H03J 0.9600 . ?
C035 H03K 0.9600 . ?
C035 H03L 0.9600 . ?
C037 H03M 0.9600 . ?
C037 H03N 0.9600 . ?
C037 H03O 0.9600 . ?
C038 H03P 0.9600 . ?
C038 H03Q 0.9600 . ?
C038 H03R 0.9600 . ?
C039 H03S 0.9600 . ?
C039 H03T 0.9600 . ?
C039 H03U 0.9600 . ?
C03A H03V 0.9600 . ?
C03A H03W 0.9600 . ?
C03A H03X 0.9600 . ?
C03B H03Y 0.9600 . ?
C03B HA 0.9600 . ?
C03B HB 0.9600 . ?
C03C H03Z 0.9600 . ?
C03C HC 0.9600 . ?
C03C HD 0.9600 . ?
C03D C03V 1.514(14) . ?
C03D C047 1.564(15) . ?
C03D C048 1.522(10) . ?
C03D C04G 1.502(13) . ?
C03E H03 0.9600 . ?
C03E HE 0.9600 . ?
C03E HF 0.9600 . ?
C03F H0AA 0.9300 . ?
C03F C03Q 1.382(10) . ?
C03F C03T 1.353(11) . ?
C03G H1AA 0.9600 . ?
C03G HG 0.9600 . ?
C03G HH 0.9600 . ?
C03H H2AA 0.9600 . ?
C03H HI 0.9600 . ?
C03H HJ 0.9600 . ?
C03I H3AA 0.9600 . ?
C03I HK 0.9600 . ?
C03I HL 0.9600 . ?
C03J C03K 1.527(12) . ?
C03J C04D 1.526(13) . ?
C03J C04E 1.520(12) . ?
C03K H4AA 0.9600 . ?
C03K HM 0.9600 . ?
C03K HN 0.9600 . ?
C03L H5AA 0.9600 . ?
C03L HO 0.9600 . ?
C03L HP 0.9600 . ?
C03M H6AA 0.9600 . ?
C03M HQ 0.9600 . ?
C03M HR 0.9600 . ?
C03N H7AA 0.9600 . ?
C03N HS 0.9600 . ?
C03N HT 0.9600 . ?
C03O H8AA 0.9600 . ?
C03O HU 0.9600 . ?
C03O HV 0.9600 . ?
C03P H9AA 0.9600 . ?
C03P HW 0.9600 . ?
C03P HX 0.9600 . ?
C03Q H0BA 0.9300 . ?
C03R H1BA 0.9600 . ?
C03R HY 0.9600 . ?
C03R HZ 0.9600 . ?
C03S H2BA 0.9600 . ?
C03S H7CA 0.9600 . ?
C03S H8CA 0.9600 . ?
C03T H3BA 0.9300 . ?
C03T C04F 1.352(12) . ?
C03U H4BA 0.9600 . ?
C03U H9CA 0.9600 . ?
C03U H0DA 0.9600 . ?
C03V H5BA 0.9600 . ?
C03V H1DA 0.9600 . ?
C03V H2DA 0.9600 . ?
C03W H6BA 0.9600 . ?
C03W H3DA 0.9600 . ?
C03W H4DA 0.9600 . ?
C03X H7BA 0.9600 . ?
C03X H5DA 0.9600 . ?
C03X H6DA 0.9600 . ?
C03Y C045 1.528(15) . ?
C03Y C04O 1.492(15) . ?
C03Y C11 1.557(13) . ?
C03Z H8BA 0.9600 . ?
C03Z H7DA 0.9600 . ?
C03Z H8DA 0.9600 . ?
C040 H04A 0.9600 . ?
C040 H04B 0.9600 . ?
C040 H04C 0.9600 . ?
C041 H041 0.9300 . ?
C042 H04D 0.9600 . ?
C042 H04E 0.9600 . ?
C042 H04F 0.9600 . ?
C043 H04G 0.9600 . ?
C043 H04H 0.9600 . ?
C043 H04I 0.9600 . ?
C044 H044 0.9300 . ?
C044 C04F 1.399(11) . ?
C045 H04J 0.9600 . ?
C045 H04K 0.9600 . ?
C045 H04L 0.9600 . ?
C046 H04M 0.9600 . ?
C046 H04N 0.9600 . ?
C046 H04O 0.9600 . ?
C047 H04P 0.9600 . ?
C047 H04Q 0.9600 . ?
C047 H04R 0.9600 . ?
C049 H04S 0.9600 . ?
C049 H04T 0.9600 . ?
C049 H04U 0.9600 . ?
C04A H04V 0.9600 . ?
C04A H04W 0.9600 . ?
C04A H04X 0.9600 . ?
C04C H04Y 0.9600 . ?
C04C H9DA 0.9600 . ?
C04C H0EA 0.9600 . ?
C04D H04Z 0.9600 . ?
C04D H1EA 0.9600 . ?
C04D H2EA 0.9600 . ?
C04E H04 0.9600 . ?
C04E H3EA 0.9600 . ?
C04E H4EA 0.9600 . ?
C04F H9BA 0.9300 . ?
C04G H0CA 0.9600 . ?
C04G H5EA 0.9600 . ?
C04G H6EA 0.9600 . ?
C04H H1CA 0.9600 . ?
C04H H7EA 0.9600 . ?
C04H H8EA 0.9600 . ?
C04I H2CA 0.9600 . ?
C04I H9EA 0.9600 . ?
C04I H0FA 0.9600 . ?
C04K H3CA 0.9600 . ?
C04K H1FA 0.9600 . ?
C04K H2FA 0.9600 . ?
C04M H4CA 0.9600 . ?
C04M H3FA 0.9600 . ?
C04M H4FA 0.9600 . ?
C04O H5CA 0.9600 . ?
C04O H5FA 0.9600 . ?
C04O H6FA 0.9600 . ?
C04P H6CA 0.9600 . ?
C04P H7FA 0.9600 . ?
C04P H8FA 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C2 1.46(2) . ?
C12 C6 1.51(3) . ?
C12 C9 1.49(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

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
O008 Tb01 O00A 76.59(15) . . ?
O008 Tb01 O00B 77.33(15) . . ?
O008 Tb01 O00D 127.21(16) . . ?
O008 Tb01 O00F 133.70(16) . . ?
O008 Tb01 O00M 71.25(14) . . ?
O008 Tb01 O00O 126.82(16) . . ?
O00A Tb01 O00D 154.86(16) . . ?
O00A Tb01 O00M 119.79(16) . . ?
O00A Tb01 O00O 80.54(14) . . ?
O00B Tb01 O00A 109.12(16) . . ?
O00B Tb01 O00D 73.41(16) . . ?
O00B Tb01 O00M 111.45(15) . . ?
O00B Tb01 O00O 155.85(15) . . ?
O00D Tb01 O00M 79.96(16) . . ?
O00D Tb01 O00O 88.59(15) . . ?
O00F Tb01 O00A 72.79(17) . . ?
O00F Tb01 O00B 80.88(15) . . ?
O00F Tb01 O00D 83.22(17) . . ?
O00F Tb01 O00M 154.98(16) . . ?
O00F Tb01 O00O 81.11(16) . . ?
O00M Tb01 O00O 80.10(15) . . ?
O007 Tb02 O00C 79.75(14) . . ?
O007 Tb02 O00E 72.78(15) . . ?
O007 Tb02 O00H 110.15(15) . . ?
O007 Tb02 O00L 118.61(15) . . ?
O00E Tb02 O00C 80.95(15) . . ?
O00E Tb02 O00L 155.03(16) . . ?
O00G Tb02 O007 154.13(15) . . ?
O00G Tb02 O00C 87.93(14) . . ?
O00G Tb02 O00E 82.92(16) . . ?
O00G Tb02 O00H 73.50(15) . . ?
O00G Tb02 O00L 80.79(15) . . ?
O00H Tb02 O00C 155.24(15) . . ?
O00H Tb02 O00E 80.64(15) . . ?
O00H Tb02 O00L 112.32(15) . . ?
O00L Tb02 O00C 79.68(14) . . ?
O00N Tb02 O007 76.40(15) . . ?
O00N Tb02 O00C 127.72(15) . . ?
O00N Tb02 O00E 132.42(16) . . ?
O00N Tb02 O00G 128.28(15) . . ?
O00N Tb02 O00H 77.04(15) . . ?
O00N Tb02 O00L 72.43(15) . . ?
O009 Tb03 O00J 77.69(14) . . ?
O00I Tb03 O009 167.23(16) . . ?
O00I Tb03 O00J 114.20(17) . . ?
O00I Tb03 O00K 87.97(18) . . ?
O00I Tb03 O00P 92.26(18) . . ?
O00I Tb03 O00Q 83.51(18) . . ?
O00I Tb03 O00R 74.57(17) . . ?
O00K Tb03 O009 79.65(16) . . ?
O00K Tb03 O00J 138.51(17) . . ?
O00P Tb03 O009 81.26(16) . . ?
O00P Tb03 O00J 135.46(17) . . ?
O00P Tb03 O00K 73.30(18) . . ?
O00P Tb03 O00R 148.16(18) . . ?
O00Q Tb03 O009 105.51(16) . . ?
O00Q Tb03 O00J 71.62(16) . . ?
O00Q Tb03 O00K 148.69(17) . . ?
O00Q Tb03 O00P 76.99(17) . . ?
O00Q Tb03 O00R 128.36(18) . . ?
O00R Tb03 O009 105.37(16) . . ?
O00R Tb03 O00J 75.86(17) . . ?
O00R Tb03 O00K 77.31(19) . . ?
O00C P004 C00Y 111.4(3) . . ?
O00C P004 C015 112.0(3) . . ?
O00C P004 C01Q 111.9(3) . . ?
C015 P004 C00Y 106.9(3) . . ?
C015 P004 C01Q 108.5(3) . . ?
C01Q P004 C00Y 105.8(3) . . ?
O009 P005 C00W 110.4(3) . . ?
O009 P005 C00X 110.4(3) . . ?
O009 P005 C01L 110.0(3) . . ?
C00W P005 C01L 107.9(3) . . ?
C00X P005 C00W 111.3(3) . . ?
C00X P005 C01L 106.8(3) . . ?
O00O P006 C00T 112.0(3) . . ?
O00O P006 C00V 110.9(3) . . ?
O00O P006 C01K 112.4(3) . . ?
C00T P006 C00V 107.9(3) . . ?
C01K P006 C00T 106.4(3) . . ?
C01K P006 C00V 107.1(3) . . ?
C018 O007 Tb02 136.4(4) . . ?
C00S O008 Tb01 140.3(4) . . ?
P005 O009 Tb03 153.0(2) . . ?
C01F O00A Tb01 136.1(4) . . ?
C00Z O00B Tb01 135.8(4) . . ?
P004 O00C Tb02 157.1(3) . . ?
C02M O00D Tb01 133.9(4) . . ?
C01M O00E Tb02 134.9(4) . . ?
C01V O00F Tb01 136.1(4) . . ?
C013 O00G Tb02 134.0(4) . . ?
C02S O00H Tb02 133.1(4) . . ?
C02F O00I Tb03 134.2(5) . . ?
C026 O00J Tb03 135.8(4) . . ?
C02Z O00K Tb03 135.6(5) . . ?
C01S O00L Tb02 136.5(4) . . ?
C01T O00M Tb01 137.7(4) . . ?
C011 O00N Tb02 138.5(4) . . ?
P006 O00O Tb01 155.3(3) . . ?
C02N O00P Tb03 137.5(5) . . ?
C02R O00Q Tb03 138.6(4) . . ?
C048 O00R Tb03 134.4(4) . . ?
O008 C00S C012 122.9(5) . . ?
O008 C00S C021 114.8(5) . . ?
C012 C00S C021 122.2(5) . . ?
C02G C00T P006 118.7(5) . . ?
C02G C00T C02V 119.9(6) . . ?
C02V C00T P006 121.4(5) . . ?
C00Y C00U H00U 120.0 . . ?
C00Y C00U C01N 120.0(6) . . ?
C01N C00U H00U 120.0 . . ?
C01D C00V P006 117.9(4) . . ?
C02P C00V P006 122.4(5) . . ?
C02P C00V C01D 119.8(6) . . ?
C02A C00W P005 124.6(5) . . ?
C02D C00W P005 117.1(5) . . ?
C02D C00W C02A 118.2(6) . . ?
C02B C00X P005 124.2(5) . . ?
C02J C00X P005 118.4(4) . . ?
C02J C00X C02B 117.2(6) . . ?
C00U C00Y P004 118.1(5) . . ?
C00U C00Y C01A 120.6(6) . . ?
C01A C00Y P004 121.2(5) . . ?
O00B C00Z C016 115.4(5) . . ?
O00B C00Z C017 123.5(6) . . ?
C017 C00Z C016 121.1(6) . . ?
C01F C010 H010 125(6) . . ?
C01F C010 C01V 124.9(6) . . ?
C01V C010 H010 110(6) . . ?
O00N C011 C020 124.6(6) . . ?
O00N C011 C022 113.6(5) . . ?
C020 C011 C022 121.8(6) . . ?
C00S C012 H012 118.0 . . ?
C00S C012 C01T 124.0(6) . . ?
C01T C012 H012 118.0 . . ?
O00G C013 C01W 124.4(6) . . ?
O00G C013 C028 114.5(6) . . ?
C01W C013 C028 121.2(6) . . ?
C01K C014 H014 119.4 . . ?
C01K C014 C01Z 121.3(6) . . ?
C01Z C014 H014 119.4 . . ?
C01G C015 P004 121.6(5) . . ?
C02I C015 P004 119.2(5) . . ?
C02I C015 C01G 119.2(6) . . ?
C035 C016 C00Z 113.8(6) . . ?
C03Z C016 C00Z 106.4(5) . . ?
C03Z C016 C035 108.6(6) . . ?
C04C C016 C00Z 109.3(5) . . ?
C04C C016 C035 108.0(6) . . ?
C04C C016 C03Z 110.8(7) . . ?
C00Z C017 H017 117.5 . . ?
C00Z C017 C02M 125.0(6) . . ?
C02M C017 H017 117.5 . . ?
O007 C018 C01H 123.6(5) . . ?
O007 C018 C034 115.4(5) . . ?
C01H C018 C034 121.0(5) . . ?
C01X C019 H019 119.8 . . ?
C01X C019 C02Q 120.4(7) . . ?
C02Q C019 H019 119.8 . . ?
C00Y C01A H01A 120.1 . . ?
C01J C01A C00Y 119.8(6) . . ?
C01J C01A H01A 120.1 . . ?
C01J C01B H01B 120.1 . . ?
C01N C01B H01B 120.1 . . ?
C01N C01B C01J 119.9(6) . . ?
C026 C01C H01C 118.6 . . ?
C026 C01C C02R 122.9(6) . . ?
C02R C01C H01C 118.6 . . ?
C00V C01D H01D 119.9 . . ?
C00V C01D C02B 120.1(6) . . ?
C02B C01D H01D 119.9 . . ?
C01I C01E H01E 120.0 . . ?
C01I C01E C01R 120.0(7) . . ?
C01R C01E H01E 120.0 . . ?
O00A C01F C010 123.5(6) . . ?
O00A C01F C02O 115.4(6) . . ?
C010 C01F C02O 121.2(6) . . ?
C015 C01G H01G 120.0 . . ?
C015 C01G C01I 120.1(7) . . ?
C01I C01G H01G 120.0 . . ?
C018 C01H H01H 118.1 . . ?
C01M C01H C018 123.8(5) . . ?
C01M C01H H01H 118.1 . . ?
C01E C01I C01G 120.6(7) . . ?
C01E C01I H01I 119.7 . . ?
C01G C01I H01I 119.7 . . ?
C01A C01J C01B 120.1(7) . . ?
C01A C01J H01J 120.0 . . ?
C01B C01J H01J 120.0 . . ?
C014 C01K P006 118.7(5) . . ?
C014 C01K C02Q 118.2(6) . . ?
C02Q C01K P006 123.0(5) . . ?
C03Q C01L P005 122.3(5) . . ?
C044 C01L P005 117.8(5) . . ?
C044 C01L C03Q 119.9(6) . . ?
O00E C01M C01H 125.3(6) . . ?
O00E C01M C02C 113.5(5) . . ?
C01H C01M C02C 121.2(6) . . ?
C00U C01N C01B 119.7(7) . . ?
C00U C01N H01N 120.2 . . ?
C01B C01N H01N 120.2 . . ?
C01V C01O C03I 112.7(7) . . ?
C03H C01O C01V 107.2(6) . . ?
C03H C01O C03I 107.7(7) . . ?
C043 C01O C01V 107.4(6) . . ?
C043 C01O C03H 112.5(8) . . ?
C043 C01O C03I 109.4(6) . . ?
C02G C01P H01P 120.2 . . ?
C02W C01P H01P 120.2 . . ?
C02W C01P C02G 119.7(6) . . ?
C01Y C01Q P004 117.8(4) . . ?
C01Y C01Q C024 118.0(6) . . ?
C024 C01Q P004 124.1(5) . . ?
C01E C01R H01R 120.1 . . ?
C01E C01R C02I 119.8(7) . . ?
C02I C01R H01R 120.1 . . ?
O00L C01S C020 123.8(6) . . ?
O00L C01S C02E 114.2(5) . . ?
C020 C01S C02E 122.0(6) . . ?
O00M C01T C012 123.2(6) . . ?
O00M C01T C02T 115.0(6) . . ?
C012 C01T C02T 121.8(6) . . ?
C03A C01U C02S 112.3(6) . . ?
C03E C01U C02S 107.9(6) . . ?
C03E C01U C03A 106.6(6) . . ?
C03O C01U C02S 106.9(6) . . ?
C03O C01U C03A 112.9(8) . . ?
C03O C01U C03E 110.1(8) . . ?
O00F C01V C010 122.5(6) . . ?
O00F C01V C01O 115.0(6) . . ?
C010 C01V C01O 122.4(6) . . ?
C013 C01W H01W 117.8 . . ?
C02S C01W C013 124.5(6) . . ?
C02S C01W H01W 117.7 . . ?
C019 C01X H01X 119.7 . . ?
C019 C01X C01Z 120.6(7) . . ?
C01Z C01X H01X 119.7 . . ?
C01Q C01Y H01Y 119.7 . . ?
C01Q C01Y C02A 120.7(6) . . ?
C02A C01Y H01Y 119.7 . . ?
C014 C01Z H01Z 120.3 . . ?
C01X C01Z C014 119.4(7) . . ?
C01X C01Z H01Z 120.3 . . ?
C011 C020 H020 118.1 . . ?
C01S C020 C011 123.7(6) . . ?
C01S C020 H020 118.1 . . ?
C02L C021 C00S 107.3(5) . . ?
C02L C021 C032 110.2(6) . . ?
C02L C021 C03S 108.7(7) . . ?
C032 C021 C00S 113.9(5) . . ?
C03S C021 C00S 107.1(5) . . ?
C03S C021 C032 109.4(6) . . ?
C011 C022 C038 106.3(5) . . ?
C02U C022 C011 113.8(6) . . ?
C02U C022 C038 111.0(6) . . ?
C030 C022 C011 107.2(5) . . ?
C030 C022 C02U 109.8(6) . . ?
C030 C022 C038 108.4(7) . . ?
C03G C023 C02R 107.5(6) . . ?
C03G C023 C03W 107.9(8) . . ?
C03W C023 C02R 113.6(7) . . ?
C042 C023 C02R 107.5(6) . . ?
C042 C023 C03G 109.9(9) . . ?
C042 C023 C03W 110.5(9) . . ?
C01Q C024 H024 119.7 . . ?
C02D C024 C01Q 120.6(6) . . ?
C02D C024 H024 119.7 . . ?
C02F C025 C03R 113.2(7) . . ?
C039 C025 C02F 108.6(8) . . ?
C039 C025 C03R 109.1(8) . . ?
C04K C025 C02F 104.8(7) . . ?
C04K C025 C039 113.6(11) . . ?
C04K C025 C03R 107.6(9) . . ?
O00J C026 C01C 124.8(6) . . ?
O00J C026 C029 114.2(6) . . ?
C01C C026 C029 121.0(6) . . ?
H02A C027 H02B 109.5 . . ?
H02A C027 H02C 109.5 . . ?
H02B C027 H02C 109.5 . . ?
C02C C027 H02A 109.5 . . ?
C02C C027 H02B 109.5 . . ?
C02C C027 H02C 109.5 . . ?
C02K C028 C013 107.7(6) . . ?
C02K C028 C03P 108.8(8) . . ?
C03B C028 C013 107.2(7) . . ?
C03B C028 C02K 108.2(8) . . ?
C03B C028 C03P 111.1(7) . . ?
C03P C028 C013 113.7(7) . . ?
C03N C029 C026 115.0(7) . . ?
C03N C029 C04P 107.5(9) . . ?
C04A C029 C026 107.7(8) . . ?
C04A C029 C03N 109.2(8) . . ?
C04A C029 C04P 109.6(11) . . ?
C04P C029 C026 107.7(6) . . ?
C00W C02A C01Y 120.9(6) . . ?
C00W C02A H02D 119.6 . . ?
C01Y C02A H02D 119.6 . . ?
C00X C02B H02E 119.7 . . ?
C01D C02B C00X 120.7(6) . . ?
C01D C02B H02E 119.7 . . ?
C027 C02C C01M 107.2(6) . . ?
C027 C02C C03U 110.6(6) . . ?
C027 C02C C03X 110.5(7) . . ?
C03U C02C C01M 113.0(6) . . ?
C03U C02C C03X 108.0(6) . . ?
C03X C02C C01M 107.5(5) . . ?
C00W C02D C024 121.6(6) . . ?
C00W C02D H02F 119.2 . . ?
C024 C02D H02F 119.2 . . ?
C02Y C02E C01S 110.9(6) . . ?
C02Y C02E C033 109.0(7) . . ?
C02Y C02E C037 110.6(8) . . ?
C033 C02E C01S 113.0(6) . . ?
C037 C02E C01S 106.2(6) . . ?
C037 C02E C033 107.0(7) . . ?
O00I C02F C025 113.1(7) . . ?
O00I C02F C031 124.3(6) . . ?
C031 C02F C025 122.5(7) . . ?
C00T C02G C01P 120.2(6) . . ?
C00T C02G H02G 119.9 . . ?
C01P C02G H02G 119.9 . . ?
C015 C02I C01R 120.4(7) . . ?
C015 C02I H02I 119.8 . . ?
C01R C02I H02I 119.8 . . ?
C00X C02J H02J 119.2 . . ?
C02P C02J C00X 121.5(6) . . ?
C02P C02J H02J 119.2 . . ?
C028 C02K H02H 109.5 . . ?
C028 C02K H02K 109.5 . . ?
C028 C02K H02L 109.5 . . ?
H02H C02K H02K 109.5 . . ?
H02H C02K H02L 109.5 . . ?
H02K C02K H02L 109.5 . . ?
C021 C02L H02M 109.5 . . ?
C021 C02L H02N 109.5 . . ?
C021 C02L H02O 109.5 . . ?
H02M C02L H02N 109.5 . . ?
H02M C02L H02O 109.5 . . ?
H02N C02L H02O 109.5 . . ?
O00D C02M C017 123.4(6) . . ?
O00D C02M C03J 115.0(6) . . ?
C017 C02M C03J 121.3(6) . . ?
O00P C02N C03Y 114.1(7) . . ?
O00P C02N C041 123.9(8) . . ?
C041 C02N C03Y 121.9(8) . . ?
C04H C02O C01F 108.4(6) . . ?
C04H C02O C04M 107.7(9) . . ?
C04I C02O C01F 106.5(6) . . ?
C04I C02O C04H 111.9(11) . . ?
C04I C02O C04M 109.3(8) . . ?
C04M C02O C01F 113.1(7) . . ?
C00V C02P C02J 120.7(6) . . ?
C00V C02P H02P 119.7 . . ?
C02J C02P H02P 119.7 . . ?
C019 C02Q C01K 120.1(6) . . ?
C019 C02Q H02Q 120.0 . . ?
C01K C02Q H02Q 120.0 . . ?
O00Q C02R C01C 123.7(6) . . ?
O00Q C02R C023 114.3(6) . . ?
C01C C02R C023 122.0(6) . . ?
O00H C02S C01U 114.6(6) . . ?
O00H C02S C01W 124.2(6) . . ?
C01W C02S C01U 121.1(6) . . ?
C01T C02T C049 105.5(6) . . ?
C03L C02T C01T 107.6(6) . . ?
C03L C02T C049 107.1(8) . . ?
C03M C02T C01T 113.8(6) . . ?
C03M C02T C03L 114.5(8) . . ?
C03M C02T C049 107.7(8) . . ?
C022 C02U H02R 109.5 . . ?
C022 C02U H02S 109.5 . . ?
C022 C02U H02T 109.5 . . ?
H02R C02U H02S 109.5 . . ?
H02R C02U H02T 109.5 . . ?
H02S C02U H02T 109.5 . . ?
C00T C02V H02V 120.2 . . ?
C00T C02V C02X 119.7(7) . . ?
C02X C02V H02V 120.2 . . ?
C01P C02W H02W 119.7 . . ?
C01P C02W C02X 120.7(7) . . ?
C02X C02W H02W 119.7 . . ?
C02V C02X H02X 120.1 . . ?
C02W C02X C02V 119.9(7) . . ?
C02W C02X H02X 120.1 . . ?
C02E C02Y H02U 109.5 . . ?
C02E C02Y H02Y 109.5 . . ?
C02E C02Y H 109.5 . . ?
H02U C02Y H02Y 109.5 . . ?
H02U C02Y H 109.5 . . ?
H02Y C02Y H 109.5 . . ?
O00K C02Z C041 125.0(8) . . ?
O00K C02Z C12 114.7(9) . . ?
C041 C02Z C12 120.2(9) . . ?
C022 C030 H03A 109.5 . . ?
C022 C030 H03B 109.5 . . ?
C022 C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
C02F C031 H031 117.5 . . ?
C02F C031 C048 125.1(6) . . ?
C048 C031 H031 117.5 . . ?
C021 C032 H03D 109.5 . . ?
C021 C032 H03E 109.5 . . ?
C021 C032 H03F 109.5 . . ?
H03D C032 H03E 109.5 . . ?
H03D C032 H03F 109.5 . . ?
H03E C032 H03F 109.5 . . ?
C02E C033 H03G 109.5 . . ?
C02E C033 H03H 109.5 . . ?
C02E C033 H03I 109.5 . . ?
H03G C033 H03H 109.5 . . ?
H03G C033 H03I 109.5 . . ?
H03H C033 H03I 109.5 . . ?
C03C C034 C018 109.6(6) . . ?
C03C C034 C040 109.0(8) . . ?
C03C C034 C046 108.5(7) . . ?
C040 C034 C018 106.2(5) . . ?
C046 C034 C018 113.8(5) . . ?
C046 C034 C040 109.5(7) . . ?
C016 C035 H03J 109.5 . . ?
C016 C035 H03K 109.5 . . ?
C016 C035 H03L 109.5 . . ?
H03J C035 H03K 109.5 . . ?
H03J C035 H03L 109.5 . . ?
H03K C035 H03L 109.5 . . ?
C02E C037 H03M 109.5 . . ?
C02E C037 H03N 109.5 . . ?
C02E C037 H03O 109.5 . . ?
H03M C037 H03N 109.5 . . ?
H03M C037 H03O 109.5 . . ?
H03N C037 H03O 109.5 . . ?
C022 C038 H03P 109.5 . . ?
C022 C038 H03Q 109.5 . . ?
C022 C038 H03R 109.5 . . ?
H03P C038 H03Q 109.5 . . ?
H03P C038 H03R 109.5 . . ?
H03Q C038 H03R 109.5 . . ?
C025 C039 H03S 109.5 . . ?
C025 C039 H03T 109.5 . . ?
C025 C039 H03U 109.5 . . ?
H03S C039 H03T 109.5 . . ?
H03S C039 H03U 109.5 . . ?
H03T C039 H03U 109.5 . . ?
C01U C03A H03V 109.5 . . ?
C01U C03A H03W 109.5 . . ?
C01U C03A H03X 109.5 . . ?
H03V C03A H03W 109.5 . . ?
H03V C03A H03X 109.5 . . ?
H03W C03A H03X 109.5 . . ?
C028 C03B H03Y 109.5 . . ?
C028 C03B HA 109.5 . . ?
C028 C03B HB 109.5 . . ?
H03Y C03B HA 109.5 . . ?
H03Y C03B HB 109.5 . . ?
HA C03B HB 109.5 . . ?
C034 C03C H03Z 109.5 . . ?
C034 C03C HC 109.5 . . ?
C034 C03C HD 109.5 . . ?
H03Z C03C HC 109.5 . . ?
H03Z C03C HD 109.5 . . ?
HC C03C HD 109.5 . . ?
C03V C03D C047 107.9(8) . . ?
C03V C03D C048 108.4(7) . . ?
C048 C03D C047 107.2(8) . . ?
C04G C03D C03V 112.7(9) . . ?
C04G C03D C047 106.8(10) . . ?
C04G C03D C048 113.5(8) . . ?
C01U C03E H03 109.5 . . ?
C01U C03E HE 109.5 . . ?
C01U C03E HF 109.5 . . ?
H03 C03E HE 109.5 . . ?
H03 C03E HF 109.5 . . ?
HE C03E HF 109.5 . . ?
C03Q C03F H0AA 119.4 . . ?
C03T C03F H0AA 119.4 . . ?
C03T C03F C03Q 121.2(7) . . ?
C023 C03G H1AA 109.5 . . ?
C023 C03G HG 109.5 . . ?
C023 C03G HH 109.5 . . ?
H1AA C03G HG 109.5 . . ?
H1AA C03G HH 109.5 . . ?
HG C03G HH 109.5 . . ?
C01O C03H H2AA 109.5 . . ?
C01O C03H HI 109.5 . . ?
C01O C03H HJ 109.5 . . ?
H2AA C03H HI 109.5 . . ?
H2AA C03H HJ 109.5 . . ?
HI C03H HJ 109.5 . . ?
C01O C03I H3AA 109.5 . . ?
C01O C03I HK 109.5 . . ?
C01O C03I HL 109.5 . . ?
H3AA C03I HK 109.5 . . ?
H3AA C03I HL 109.5 . . ?
HK C03I HL 109.5 . . ?
C02M C03J C03K 107.7(7) . . ?
C04D C03J C02M 106.5(7) . . ?
C04D C03J C03K 108.4(8) . . ?
C04E C03J C02M 113.9(6) . . ?
C04E C03J C03K 109.2(8) . . ?
C04E C03J C04D 110.9(8) . . ?
C03J C03K H4AA 109.5 . . ?
C03J C03K HM 109.5 . . ?
C03J C03K HN 109.5 . . ?
H4AA C03K HM 109.5 . . ?
H4AA C03K HN 109.5 . . ?
HM C03K HN 109.5 . . ?
C02T C03L H5AA 109.5 . . ?
C02T C03L HO 109.5 . . ?
C02T C03L HP 109.5 . . ?
H5AA C03L HO 109.5 . . ?
H5AA C03L HP 109.5 . . ?
HO C03L HP 109.5 . . ?
C02T C03M H6AA 109.5 . . ?
C02T C03M HQ 109.5 . . ?
C02T C03M HR 109.5 . . ?
H6AA C03M HQ 109.5 . . ?
H6AA C03M HR 109.5 . . ?
HQ C03M HR 109.5 . . ?
C029 C03N H7AA 109.5 . . ?
C029 C03N HS 109.5 . . ?
C029 C03N HT 109.5 . . ?
H7AA C03N HS 109.5 . . ?
H7AA C03N HT 109.5 . . ?
HS C03N HT 109.5 . . ?
C01U C03O H8AA 109.5 . . ?
C01U C03O HU 109.5 . . ?
C01U C03O HV 109.5 . . ?
H8AA C03O HU 109.5 . . ?
H8AA C03O HV 109.5 . . ?
HU C03O HV 109.5 . . ?
C028 C03P H9AA 109.5 . . ?
C028 C03P HW 109.5 . . ?
C028 C03P HX 109.5 . . ?
H9AA C03P HW 109.5 . . ?
H9AA C03P HX 109.5 . . ?
HW C03P HX 109.5 . . ?
C01L C03Q H0BA 120.4 . . ?
C03F C03Q C01L 119.1(7) . . ?
C03F C03Q H0BA 120.4 . . ?
C025 C03R H1BA 109.5 . . ?
C025 C03R HY 109.5 . . ?
C025 C03R HZ 109.5 . . ?
H1BA C03R HY 109.5 . . ?
H1BA C03R HZ 109.5 . . ?
HY C03R HZ 109.5 . . ?
C021 C03S H2BA 109.5 . . ?
C021 C03S H7CA 109.5 . . ?
C021 C03S H8CA 109.5 . . ?
H2BA C03S H7CA 109.5 . . ?
H2BA C03S H8CA 109.5 . . ?
H7CA C03S H8CA 109.5 . . ?
C03F C03T H3BA 120.2 . . ?
C04F C03T C03F 119.5(7) . . ?
C04F C03T H3BA 120.2 . . ?
C02C C03U H4BA 109.5 . . ?
C02C C03U H9CA 109.5 . . ?
C02C C03U H0DA 109.5 . . ?
H4BA C03U H9CA 109.5 . . ?
H4BA C03U H0DA 109.5 . . ?
H9CA C03U H0DA 109.5 . . ?
C03D C03V H5BA 109.5 . . ?
C03D C03V H1DA 109.5 . . ?
C03D C03V H2DA 109.5 . . ?
H5BA C03V H1DA 109.5 . . ?
H5BA C03V H2DA 109.5 . . ?
H1DA C03V H2DA 109.5 . . ?
C023 C03W H6BA 109.5 . . ?
C023 C03W H3DA 109.5 . . ?
C023 C03W H4DA 109.5 . . ?
H6BA C03W H3DA 109.5 . . ?
H6BA C03W H4DA 109.5 . . ?
H3DA C03W H4DA 109.5 . . ?
C02C C03X H7BA 109.5 . . ?
C02C C03X H5DA 109.5 . . ?
C02C C03X H6DA 109.5 . . ?
H7BA C03X H5DA 109.5 . . ?
H7BA C03X H6DA 109.5 . . ?
H5DA C03X H6DA 109.5 . . ?
C02N C03Y C11 112.9(9) . . ?
C045 C03Y C02N 108.5(8) . . ?
C045 C03Y C11 109.0(8) . . ?
C04O C03Y C02N 107.5(7) . . ?
C04O C03Y C045 107.9(11) . . ?
C04O C03Y C11 110.9(10) . . ?
C016 C03Z H8BA 109.5 . . ?
C016 C03Z H7DA 109.5 . . ?
C016 C03Z H8DA 109.5 . . ?
H8BA C03Z H7DA 109.5 . . ?
H8BA C03Z H8DA 109.5 . . ?
H7DA C03Z H8DA 109.5 . . ?
C034 C040 H04A 109.5 . . ?
C034 C040 H04B 109.5 . . ?
C034 C040 H04C 109.5 . . ?
H04A C040 H04B 109.5 . . ?
H04A C040 H04C 109.5 . . ?
H04B C040 H04C 109.5 . . ?
C02N C041 H041 118.1 . . ?
C02Z C041 C02N 123.9(8) . . ?
C02Z C041 H041 118.1 . . ?
C023 C042 H04D 109.5 . . ?
C023 C042 H04E 109.5 . . ?
C023 C042 H04F 109.5 . . ?
H04D C042 H04E 109.5 . . ?
H04D C042 H04F 109.5 . . ?
H04E C042 H04F 109.5 . . ?
C01O C043 H04G 109.5 . . ?
C01O C043 H04H 109.5 . . ?
C01O C043 H04I 109.5 . . ?
H04G C043 H04H 109.5 . . ?
H04G C043 H04I 109.5 . . ?
H04H C043 H04I 109.5 . . ?
C01L C044 H044 120.5 . . ?
C01L C044 C04F 119.0(7) . . ?
C04F C044 H044 120.5 . . ?
C03Y C045 H04J 109.5 . . ?
C03Y C045 H04K 109.5 . . ?
C03Y C045 H04L 109.5 . . ?
H04J C045 H04K 109.5 . . ?
H04J C045 H04L 109.5 . . ?
H04K C045 H04L 109.5 . . ?
C034 C046 H04M 109.5 . . ?
C034 C046 H04N 109.5 . . ?
C034 C046 H04O 109.5 . . ?
H04M C046 H04N 109.5 . . ?
H04M C046 H04O 109.5 . . ?
H04N C046 H04O 109.5 . . ?
C03D C047 H04P 109.5 . . ?
C03D C047 H04Q 109.5 . . ?
C03D C047 H04R 109.5 . . ?
H04P C047 H04Q 109.5 . . ?
H04P C047 H04R 109.5 . . ?
H04Q C047 H04R 109.5 . . ?
O00R C048 C031 123.1(6) . . ?
O00R C048 C03D 114.6(6) . . ?
C031 C048 C03D 122.3(6) . . ?
C02T C049 H04S 109.5 . . ?
C02T C049 H04T 109.5 . . ?
C02T C049 H04U 109.5 . . ?
H04S C049 H04T 109.5 . . ?
H04S C049 H04U 109.5 . . ?
H04T C049 H04U 109.5 . . ?
C029 C04A H04V 109.5 . . ?
C029 C04A H04W 109.5 . . ?
C029 C04A H04X 109.5 . . ?
H04V C04A H04W 109.5 . . ?
H04V C04A H04X 109.5 . . ?
H04W C04A H04X 109.5 . . ?
C016 C04C H04Y 109.5 . . ?
C016 C04C H9DA 109.5 . . ?
C016 C04C H0EA 109.5 . . ?
H04Y C04C H9DA 109.5 . . ?
H04Y C04C H0EA 109.5 . . ?
H9DA C04C H0EA 109.5 . . ?
C03J C04D H04Z 109.5 . . ?
C03J C04D H1EA 109.5 . . ?
C03J C04D H2EA 109.5 . . ?
H04Z C04D H1EA 109.5 . . ?
H04Z C04D H2EA 109.5 . . ?
H1EA C04D H2EA 109.5 . . ?
C03J C04E H04 109.5 . . ?
C03J C04E H3EA 109.5 . . ?
C03J C04E H4EA 109.5 . . ?
H04 C04E H3EA 109.5 . . ?
H04 C04E H4EA 109.5 . . ?
H3EA C04E H4EA 109.5 . . ?
C03T C04F C044 121.2(8) . . ?
C03T C04F H9BA 119.4 . . ?
C044 C04F H9BA 119.4 . . ?
C03D C04G H0CA 109.5 . . ?
C03D C04G H5EA 109.5 . . ?
C03D C04G H6EA 109.5 . . ?
H0CA C04G H5EA 109.5 . . ?
H0CA C04G H6EA 109.5 . . ?
H5EA C04G H6EA 109.5 . . ?
C02O C04H H1CA 109.5 . . ?
C02O C04H H7EA 109.5 . . ?
C02O C04H H8EA 109.5 . . ?
H1CA C04H H7EA 109.5 . . ?
H1CA C04H H8EA 109.5 . . ?
H7EA C04H H8EA 109.5 . . ?
C02O C04I H2CA 109.5 . . ?
C02O C04I H9EA 109.5 . . ?
C02O C04I H0FA 109.5 . . ?
H2CA C04I H9EA 109.5 . . ?
H2CA C04I H0FA 109.5 . . ?
H9EA C04I H0FA 109.5 . . ?
C025 C04K H3CA 109.5 . . ?
C025 C04K H1FA 109.5 . . ?
C025 C04K H2FA 109.5 . . ?
H3CA C04K H1FA 109.5 . . ?
H3CA C04K H2FA 109.5 . . ?
H1FA C04K H2FA 109.5 . . ?
C02O C04M H4CA 109.5 . . ?
C02O C04M H3FA 109.5 . . ?
C02O C04M H4FA 109.5 . . ?
H4CA C04M H3FA 109.5 . . ?
H4CA C04M H4FA 109.5 . . ?
H3FA C04M H4FA 109.5 . . ?
C03Y C04O H5CA 109.5 . . ?
C03Y C04O H5FA 109.5 . . ?
C03Y C04O H6FA 109.5 . . ?
H5CA C04O H5FA 109.5 . . ?
H5CA C04O H6FA 109.5 . . ?
H5FA C04O H6FA 109.5 . . ?
C029 C04P H6CA 109.5 . . ?
C029 C04P H7FA 109.5 . . ?
C029 C04P H8FA 109.5 . . ?
H6CA C04P H7FA 109.5 . . ?
H6CA C04P H8FA 109.5 . . ?
H7FA C04P H8FA 109.5 . . ?
C03Y C11 H11A 109.5 . . ?
C03Y C11 H11B 109.5 . . ?
C03Y C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C12 C02Z 109.6(10) . . ?
C2 C12 C6 112.4(16) . . ?
C2 C12 C9 112.9(18) . . ?
C6 C12 C02Z 105.7(13) . . ?
C9 C12 C02Z 112.3(12) . . ?
C9 C12 C6 104(2) . . ?
C12 C2 H2A 109.5 . . ?
C12 C2 H2B 109.5 . . ?
C12 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C12 C6 H6A 109.5 . . ?
C12 C6 H6B 109.5 . . ?
C12 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C9 H9A 109.5 . . ?
C12 C9 H9B 109.5 . . ?
C12 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.225 0.063 0.255 418.8 44.9 ?
2 -0.275 -0.063 0.755 418.8 44.8 ?
3 0.275 0.437 0.745 418.8 44.1 ?
4 0.225 0.563 0.245 418.8 45.5 ?
5 0.149 0.263 0.835 25.3 0.4 ?
6 0.175 0.228 0.641 34.6 0.0 ?
7 0.170 0.725 0.597 14.5 0.0 ?
8 0.250 0.398 0.019 7.3 0.0 ?
9 0.250 0.602 0.519 7.3 0.0 ?
10 0.325 0.772 0.141 34.6 0.0 ?
11 0.351 0.737 0.335 25.3 0.4 ?
12 0.330 0.275 0.097 14.5 0.3 ?
13 0.649 0.237 0.165 25.3 0.4 ?
14 0.675 0.272 0.359 34.6 0.0 ?
15 0.670 0.775 0.403 14.5 0.7 ?
16 0.750 0.102 0.981 7.3 0.0 ?
17 0.750 0.898 0.481 7.3 0.0 ?
18 0.825 0.728 0.859 34.6 0.0 ?
19 0.851 0.763 0.665 25.3 0.4 ?
20 0.830 0.225 0.903 14.5 0.0 ?

_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 3.798
_oxdiff_exptl_absorpt_empirical_full_min 0.353
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1990682'
loop_
_audit_author_name
_audit_author_address
'Kenji Matsuda'
;Hokkaido University
Japan
;
_audit_update_record             
;
2021-05-31 deposited with the CCDC.	2021-07-15 downloaded from the CCDC.
;
_audit_creation_date             2020-02-19
_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        ?
_chemical_formula_moiety         '2(C48 H69 O7 P Tb)'
_chemical_formula_sum            'C98 H138 O14 P2 Tb2'
_chemical_formula_weight         1919.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4524(5)
_cell_length_b                   16.5651(6)
_cell_length_c                   22.9953(9)
_cell_angle_alpha                88.5491(13)
_cell_angle_beta                 75.5823(11)
_cell_angle_gamma                87.8446(11)
_cell_volume                     4958.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    54491
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   0.564
_shelx_estimated_absorpt_T_min   0.538
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.43
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            71633
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.993
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18078
_reflns_number_total             22276
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.666
_refine_diff_density_min         -1.878
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1125
_refine_ls_number_reflns         22276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      1.242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0096P)²+50.5521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1693
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H96A,H96B,H96C} of C96, {H95A,H95B,H95C} of C95, {H69A,
  H69B,H69C} of C69, {H74A,H74B,H74C} of C74, {H75A,H75B,H75C} of C75, {H76A,
  H76B,H76C} of C76, {H77A,H77B,H77C} of C77, {H79A,H79B,H79C} of C79, {H80A,
  H80B,H80C} of C80, {H83A,H83B,H83C} of C83, {H88A,H88B,H88C} of C88, {H89A,
  H89B,H89C} of C89, {H93A,H93B,H93C} of C93, {H64A,H64B,H64C} of C64, {H34A,
  H34B,H34C} of C34, {H7A,H7B,H7C} of C7, {H8A,H8B,H8C} of C8, {H12A,H12B,H12C}
  of C12, {H13A,H13B,H13C} of C13, {H14A,H14B,H14C} of C14, {H16A,H16B,H16C} of
  C16, {H17A,H17B,H17C} of C17, {H18A,H18B,H18C} of C18, {H19A,H19B,H19C} of
  C19, {H20A,H20B,H20C} of C20, {H21A,H21B,H21C} of C21, {H22A,H22B,H22C} of
  C22, {H23A,H23B,H23C} of C23, {H25A,H25B,H25C} of C25, {H26A,H26B,H26C} of C26
 At 1.5 times of:
  {H2AD,H2AE,H2AF} of C2AB, {H1AD,H1AE,H1AF} of C1AB, {H0AD,H0AE,H0AF} of
  C0AB, {H2AA,H2AB,H2AC} of C2AA, {H1AA,H1AB,H1AC} of C1AA, {H0AA,H0AB,H0AC} of
  C0AA, {H27D,H27E,H27F} of C27B, {H28D,H28E,H28F} of C28B, {H29D,H29E,H29F} of
  C29B, {H29A,H29B,H29C} of C29A, {H28A,H28B,H28C} of C28A, {H27A,H27B,H27C} of
  C27A
2. Rigid bond restraints
 C27A, C28A, C29A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C27A \\sim C28A \\sim C29A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
4. Others
 Sof(C29B)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C28B)=Sof(H28D)=Sof(H28E)=
 Sof(H28F)=Sof(C27B)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28A)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(C0AB)=Sof(H0AD)=Sof(H0AE)=Sof(H0AF)=Sof(C1AB)=Sof(H1AD)=Sof(H1AE)=
 Sof(H1AF)=Sof(C2AB)=Sof(H2AD)=Sof(H2AE)=Sof(H2AF)=1-FVAR(2)
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C35(H35), C36(H36), C39(H39),
 C40(H40), C41(H41), C42(H42), C46(H46), C47(H47), C48(H48), C53(H53), C58(H58),
  C59(H59), C61(H61), C65(H65), C67(H67), C71(H71), C72(H72), C73(H73),
 C78(H78), C81(H81), C86(H86), C90(H90), C91(H91), C92(H92)
5.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C27A(H27A,H27B,H27C), C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C34(H34A,
 H34B,H34C), C64(H64A,H64B,H64C), C69(H69A,H69B,H69C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C79(H79A,H79B,
 H79C), C80(H80A,H80B,H80C), C83(H83A,H83B,H83C), C88(H88A,H88B,H88C), C89(H89A,
 H89B,H89C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C),
 C29B(H29D,H29E,H29F), C28B(H28D,H28E,H28F), C27B(H27D,H27E,H27F), C0AA(H0AA,
 H0AB,H0AC), C1AA(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,H2AC), C0AB(H0AD,H0AE,H0AF),
 C1AB(H1AD,H1AE,H1AF), C2AB(H2AD,H2AE,H2AF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Tb1 Tb 0.44892(2) 0.24622(2) 0.37804(2) 0.02051(8) Uani 1 1 d . . . . .
Tb2 Tb 0.09065(2) 0.75084(2) 0.10250(2) 0.02158(9) Uani 1 1 d . . . . .
P1 P 0.49967(14) 0.18946(10) 0.52463(8) 0.0224(3) Uani 1 1 d . . . . .
P2 P 0.20947(13) 0.58886(10) -0.00483(8) 0.0217(3) Uani 1 1 d . . . . .
O1 O 0.3226(4) 0.1604(3) 0.4265(3) 0.0346(12) Uani 1 1 d . . . . .
O2 O 0.4870(4) 0.2372(3) 0.4709(2) 0.0286(11) Uani 1 1 d . . . . .
O3 O 0.2095(4) 0.7213(3) 0.1605(2) 0.0361(13) Uani 1 1 d . . . . .
O4 O 0.0345(4) 0.6398(3) 0.1609(3) 0.0372(13) Uani 1 1 d . . . . .
O5 O 0.1896(4) 0.6536(3) 0.0411(2) 0.0290(11) Uani 1 1 d . . . . .
O6 O 0.6285(4) 0.2301(3) 0.3556(2) 0.0292(11) Uani 1 1 d . . . . .
O7 O -0.0798(4) 0.7526(3) 0.1038(2) 0.0285(11) Uani 1 1 d . . . . .
O8 O 0.2026(4) 0.8531(3) 0.0744(2) 0.0311(12) Uani 1 1 d . . . . .
O9 O 0.4908(4) 0.1371(3) 0.3152(2) 0.0292(11) Uani 1 1 d . . . . .
O10 O 0.3635(4) 0.2650(3) 0.3054(2) 0.0332(12) Uani 1 1 d . . . . .
O11 O 0.3102(4) 0.3271(3) 0.4287(2) 0.0310(11) Uani 1 1 d . . . . .
O12 O 0.0734(4) 0.7906(3) 0.0067(2) 0.0310(12) Uani 1 1 d . . . . .
O13 O 0.0381(4) 0.8480(3) 0.1737(2) 0.0315(12) Uani 1 1 d . . . . .
O14 O 0.5154(4) 0.3701(3) 0.3528(3) 0.0327(12) Uani 1 1 d . . . . .
C1 C 0.2183(8) 0.2378(6) 0.6315(5) 0.057(3) Uani 1 1 d . . . . .
H1 H 0.150439 0.243942 0.626484 0.069 Uiso 1 1 calc R . . . .
C2 C 0.2363(9) 0.2439(5) 0.6885(4) 0.056(3) Uani 1 1 d . . . . .
H2 H 0.180770 0.254558 0.722283 0.067 Uiso 1 1 calc R . . . .
C3 C 0.3332(9) 0.2345(6) 0.6954(4) 0.057(3) Uani 1 1 d . . . . .
H3 H 0.345192 0.238961 0.734137 0.068 Uiso 1 1 calc R . . . .
C4 C 0.7438(7) 0.3125(6) 0.5403(4) 0.049(2) Uani 1 1 d . . . . .
H4 H 0.767834 0.365541 0.530548 0.059 Uiso 1 1 calc R . . . .
C5 C 0.7966(8) 0.2596(7) 0.5686(5) 0.056(3) Uani 1 1 d . . . . .
H5 H 0.857194 0.276222 0.578384 0.068 Uiso 1 1 calc R . . . .
C6 C 0.7640(8) 0.1830(7) 0.5833(5) 0.057(3) Uani 1 1 d . . . . .
H6 H 0.802444 0.145899 0.601996 0.068 Uiso 1 1 calc R . . . .
C7 C 0.8510(7) 0.2252(8) 0.2813(4) 0.066(3) Uani 1 1 d . . . . .
H7A H 0.802199 0.196104 0.265010 0.079 Uiso 1 1 calc GR . . . .
H7B H 0.915972 0.193835 0.274787 0.079 Uiso 1 1 calc GR . . . .
H7C H 0.863196 0.277972 0.261062 0.079 Uiso 1 1 calc GR . . . .
C8 C 0.8800(6) 0.2848(6) 0.3747(5) 0.051(2) Uani 1 1 d . . . . .
H8A H 0.892228 0.337061 0.353650 0.061 Uiso 1 1 calc GR . . . .
H8B H 0.945280 0.254313 0.369896 0.061 Uiso 1 1 calc GR . . . .
H8C H 0.849332 0.293745 0.417526 0.061 Uiso 1 1 calc GR . . . .
C11 C 0.1717(7) 0.0858(6) 0.4446(6) 0.058(3) Uani 1 1 d . . . . .
C12 C 0.1996(8) 0.0365(6) 0.4961(4) 0.054(2) Uani 1 1 d . . . . .
H12A H 0.273849 0.025095 0.486275 0.064 Uiso 1 1 calc GR . . . .
H12B H 0.163465 -0.014528 0.501564 0.064 Uiso 1 1 calc GR . . . .
H12C H 0.179235 0.067319 0.533205 0.064 Uiso 1 1 calc GR . . . .
C13 C 0.0569(8) 0.0953(8) 0.4537(10) 0.142(9) Uani 1 1 d . . . . .
H13A H 0.026237 0.117199 0.493572 0.170 Uiso 1 1 calc GR . . . .
H13B H 0.028360 0.042544 0.450400 0.170 Uiso 1 1 calc GR . . . .
H13C H 0.041562 0.132369 0.422927 0.170 Uiso 1 1 calc GR . . . .
C14 C 0.2171(13) 0.0423(7) 0.3853(6) 0.090(5) Uani 1 1 d . . . . .
H14A H 0.204861 0.075724 0.351837 0.108 Uiso 1 1 calc GR . . . .
H14B H 0.184187 -0.009646 0.386070 0.108 Uiso 1 1 calc GR . . . .
H14C H 0.291097 0.033037 0.380157 0.108 Uiso 1 1 calc GR . . . .
C15 C 0.5833(7) 0.4962(5) 0.3639(5) 0.051(3) Uani 1 1 d . . . . .
C16 C 0.4831(11) 0.5142(9) 0.4077(9) 0.158(10) Uani 1 1 d . . . . .
H16A H 0.470791 0.572806 0.410421 0.189 Uiso 1 1 calc GR . . . .
H16B H 0.485104 0.491730 0.447222 0.189 Uiso 1 1 calc GR . . . .
H16C H 0.427714 0.489798 0.394125 0.189 Uiso 1 1 calc GR . . . .
C17 C 0.5787(10) 0.5309(6) 0.3026(7) 0.086(5) Uani 1 1 d . . . . .
H17A H 0.635328 0.507464 0.271616 0.103 Uiso 1 1 calc GR . . . .
H17B H 0.584726 0.589733 0.302410 0.103 Uiso 1 1 calc GR . . . .
H17C H 0.513127 0.517990 0.294327 0.103 Uiso 1 1 calc GR . . . .
C18 C 0.6701(9) 0.5351(6) 0.3832(6) 0.068(3) Uani 1 1 d . . . . .
H18A H 0.673073 0.514163 0.423009 0.081 Uiso 1 1 calc GR . . . .
H18B H 0.657972 0.593839 0.384900 0.081 Uiso 1 1 calc GR . . . .
H18C H 0.735392 0.522538 0.354226 0.081 Uiso 1 1 calc GR . . . .
C19 C 0.5644(10) 0.0459(7) 0.1715(5) 0.071(4) Uani 1 1 d . . . . .
H19A H 0.505605 0.060723 0.154941 0.086 Uiso 1 1 calc GR . . . .
H19B H 0.595190 -0.005702 0.154760 0.086 Uiso 1 1 calc GR . . . .
H19C H 0.615516 0.087908 0.160868 0.086 Uiso 1 1 calc GR . . . .
C20 C 0.4592(12) -0.0311(7) 0.2574(9) 0.145(9) Uani 1 1 d . . . . .
H20A H 0.400729 -0.023840 0.239257 0.173 Uiso 1 1 calc GR . . . .
H20B H 0.434160 -0.033278 0.301243 0.173 Uiso 1 1 calc GR . . . .
H20C H 0.496843 -0.081588 0.243480 0.173 Uiso 1 1 calc GR . . . .
C21 C 0.2854(9) 0.2442(7) 0.1652(5) 0.068(3) Uani 1 1 d . . . . .
H21A H 0.264175 0.188181 0.166004 0.081 Uiso 1 1 calc GR . . . .
H21B H 0.357045 0.247796 0.142143 0.081 Uiso 1 1 calc GR . . . .
H21C H 0.241489 0.278964 0.146241 0.081 Uiso 1 1 calc GR . . . .
C22 C 0.2942(8) 0.3632(6) 0.2288(5) 0.053(2) Uani 1 1 d . . . . .
H22A H 0.250517 0.392171 0.206376 0.064 Uiso 1 1 calc GR . . . .
H22B H 0.366490 0.372968 0.209664 0.064 Uiso 1 1 calc GR . . . .
H22C H 0.277555 0.382466 0.270192 0.064 Uiso 1 1 calc GR . . . .
C23 C 0.1446(8) 0.8437(10) -0.1068(5) 0.093(5) Uani 1 1 d . . . . .
H23A H 0.163670 0.881219 -0.141085 0.111 Uiso 1 1 calc GR . . . .
H23B H 0.163511 0.788303 -0.120246 0.111 Uiso 1 1 calc GR . . . .
H23C H 0.180998 0.856986 -0.076433 0.111 Uiso 1 1 calc GR . . . .
C24 C 0.6999(5) 0.2771(5) 0.3560(3) 0.0271(15) Uani 1 1 d . . . . .
C25 C 0.0077(15) 0.9435(8) -0.0717(6) 0.127(8) Uani 1 1 d . . . . .
H25A H 0.040025 0.973113 -0.108553 0.153 Uiso 1 1 calc GR . . . .
H25B H 0.033914 0.962184 -0.038416 0.153 Uiso 1 1 calc GR . . . .
H25C H -0.066888 0.953041 -0.062474 0.153 Uiso 1 1 calc GR . . . .
C26 C -0.0279(11) 0.8204(12) -0.1213(5) 0.113(7) Uani 1 1 d . . . . .
H26A H -0.018253 0.761640 -0.124620 0.136 Uiso 1 1 calc GR . . . .
H26B H -0.004631 0.845657 -0.161194 0.136 Uiso 1 1 calc GR . . . .
H26C H -0.100747 0.834236 -0.104783 0.136 Uiso 1 1 calc GR . . . .
C27A C 0.4028(11) 0.6675(18) 0.1747(9) 0.095(10) Uani 0.72(2) 1 d . U P A 1
H27A H 0.465158 0.674460 0.188480 0.142 Uiso 0.72(2) 1 calc GR . P A 1
H27B H 0.399808 0.707605 0.142990 0.142 Uiso 0.72(2) 1 calc GR . P A 1
H27C H 0.403801 0.613077 0.158769 0.142 Uiso 0.72(2) 1 calc GR . P A 1
C28A C 0.3135(14) 0.6223(14) 0.2793(9) 0.068(6) Uani 0.72(2) 1 d . U P A 1
H28A H 0.328600 0.566532 0.265637 0.102 Uiso 0.72(2) 1 calc GR . P A 1
H28B H 0.246071 0.625513 0.307906 0.102 Uiso 0.72(2) 1 calc GR . P A 1
H28C H 0.366196 0.638993 0.298774 0.102 Uiso 0.72(2) 1 calc GR . P A 1
C29A C 0.3073(15) 0.7656(10) 0.2485(9) 0.074(6) Uani 0.72(2) 1 d . U P A 1
H29A H 0.373228 0.778017 0.256594 0.111 Uiso 0.72(2) 1 calc GR . P A 1
H29B H 0.252785 0.770112 0.285638 0.111 Uiso 0.72(2) 1 calc GR . P A 1
H29C H 0.292453 0.803814 0.218304 0.111 Uiso 0.72(2) 1 calc GR . P A 1
C30 C 0.4995(5) 0.0823(4) 0.5122(3) 0.0225(13) Uani 1 1 d . . . . .
C31 C 0.3002(5) 0.5141(4) 0.0096(4) 0.0298(16) Uani 1 1 d . . . . .
C32 C 0.3129(7) 0.6786(6) 0.2248(4) 0.049(2) Uani 1 1 d . . . . .
C33 C 0.0931(5) 0.5370(4) -0.0042(3) 0.0211(13) Uani 1 1 d . . . . .
C34 C 0.0083(11) 0.4852(8) 0.2798(5) 0.085(4) Uani 1 1 d . . . . .
H34A H 0.079771 0.466548 0.275449 0.102 Uiso 1 1 calc GR . . . .
H34B H -0.037024 0.439512 0.291552 0.102 Uiso 1 1 calc GR . . . .
H34C H -0.009744 0.526552 0.310749 0.102 Uiso 1 1 calc GR . . . .
C35 C 0.3836(9) 0.4488(8) 0.0791(6) 0.077(4) Uani 1 1 d . . . . .
H35 H 0.392410 0.442754 0.118719 0.093 Uiso 1 1 calc R . . . .
C36 C 0.3811(7) 0.7190(7) -0.1408(5) 0.058(3) Uani 1 1 d . . . . .
H36 H 0.430558 0.759562 -0.144549 0.070 Uiso 1 1 calc R . . . .
C37 C 0.0026(5) 0.8124(5) -0.0171(3) 0.0287(15) Uani 1 1 d . . . . .
C38 C 0.4715(5) 0.1146(4) 0.2669(3) 0.0270(15) Uani 1 1 d . . . . .
C39 C 0.3626(8) 0.6895(8) -0.1904(5) 0.069(4) Uani 1 1 d . . . . .
H39 H 0.396007 0.710855 -0.228671 0.083 Uiso 1 1 calc R . . . .
C40 C 0.2950(10) 0.6280(8) -0.1860(4) 0.071(3) Uani 1 1 d . . . . .
H40 H 0.283053 0.606385 -0.221395 0.085 Uiso 1 1 calc R . . . .
C41 C 0.4552(6) 0.0280(4) 0.5576(3) 0.0259(14) Uani 1 1 d . . . . .
H41 H 0.424481 0.046771 0.596910 0.031 Uiso 1 1 calc R . . . .
C42 C 0.4561(5) -0.0548(4) 0.5453(3) 0.0232(14) Uani 1 1 d . . . . .
H42 H 0.426266 -0.091990 0.576272 0.028 Uiso 1 1 calc R . . . .
C43 C 0.3519(5) 0.2290(4) 0.2598(3) 0.0268(15) Uani 1 1 d . . . . .
C44 C -0.1372(5) 0.7753(4) 0.0698(3) 0.0271(15) Uani 1 1 d . . . . .
C45 C 0.2153(5) 0.3173(5) 0.4461(4) 0.0313(16) Uani 1 1 d . . . . .
C46 C 0.6552(7) 0.2893(5) 0.5257(4) 0.0364(18) Uani 1 1 d . . . . .
H46 H 0.619766 0.325701 0.504725 0.044 Uiso 1 1 calc R . . . .
C47 C 0.0033(5) 0.5834(4) -0.0004(3) 0.0256(14) Uani 1 1 d . . . . .
H47 H 0.005488 0.640691 -0.000710 0.031 Uiso 1 1 calc R . . . .
C48 C -0.0891(5) 0.5467(4) 0.0037(3) 0.0255(14) Uani 1 1 d . . . . .
H48 H -0.149904 0.578881 0.006271 0.031 Uiso 1 1 calc R . . . .
C49 C 0.3983(6) 0.2119(4) 0.5899(3) 0.0303(16) Uani 1 1 d . . . . .
C50 C 0.0801(5) 0.9087(5) 0.1888(3) 0.0276(15) Uani 1 1 d . . . . .
C51 C 0.2244(5) 0.9149(4) 0.0986(3) 0.0267(15) Uani 1 1 d . . . . .
C52 C 0.6186(6) 0.2130(4) 0.5419(3) 0.0273(15) Uani 1 1 d . . . . .
C53 C 0.1691(6) 0.9434(4) 0.1545(3) 0.0277(15) Uani 1 1 d . . . . .
H53 H 0.193560 0.989271 0.169979 0.033 Uiso 1 1 calc R . . . .
C54 C 0.5949(6) 0.4026(4) 0.3592(3) 0.0311(16) Uani 1 1 d . . . . .
C55 C 0.2253(6) 0.1676(5) 0.4408(4) 0.0370(18) Uani 1 1 d . . . . .
C56 C -0.2523(5) 0.7733(5) 0.0997(4) 0.0327(17) Uani 1 1 d . . . . .
C57 C 0.0627(6) 0.5942(5) 0.1993(3) 0.0346(17) Uani 1 1 d . . . . .
C58 C 0.6861(6) 0.3614(5) 0.3608(3) 0.0306(16) Uani 1 1 d . . . . .
H58 H 0.742132 0.391857 0.365329 0.037 Uiso 1 1 calc R . . . .
C59 C 0.4032(6) 0.1566(5) 0.2394(3) 0.0309(16) Uani 1 1 d . . . . .
H59 H 0.390788 0.134320 0.204307 0.037 Uiso 1 1 calc R . . . .
C60 C 0.2631(5) 0.6281(5) -0.0793(3) 0.0309(16) Uani 1 1 d . . . . .
C61 C -0.1020(5) 0.8041(5) 0.0115(3) 0.0310(16) Uani 1 1 d . . . . .
H61 H -0.151234 0.819096 -0.010441 0.037 Uiso 1 1 calc R . . . .
C62 C 0.2178(6) 0.6704(5) 0.2003(4) 0.0388(19) Uani 1 1 d . . . . .
C63 C 0.0239(6) 0.9417(5) 0.2506(3) 0.0321(16) Uani 1 1 d . . . . .
C64 C -0.2757(6) 0.6938(5) 0.1347(4) 0.0369(18) Uani 1 1 d . . . . .
H64A H -0.233630 0.687917 0.163834 0.044 Uiso 1 1 calc GR . . . .
H64B H -0.259917 0.648698 0.106762 0.044 Uiso 1 1 calc GR . . . .
H64C H -0.348545 0.693809 0.155888 0.044 Uiso 1 1 calc GR . . . .
C65 C 0.3591(6) 0.4660(5) -0.0343(5) 0.043(2) Uani 1 1 d . . . . .
H65 H 0.351898 0.472017 -0.074295 0.052 Uiso 1 1 calc R . . . .
C66 C 0.8070(5) 0.2372(5) 0.3485(3) 0.0318(16) Uani 1 1 d . . . . .
C67 C 0.3299(6) 0.6920(5) -0.0838(4) 0.041(2) Uani 1 1 d . . . . .
H67 H 0.340009 0.716235 -0.048782 0.050 Uiso 1 1 calc R . . . .
C68 C 0.5284(7) 0.0378(5) 0.2396(4) 0.0369(18) Uani 1 1 d . . . . .
C69 C -0.2760(7) 0.8434(6) 0.1440(5) 0.055(3) Uani 1 1 d . . . . .
H69A H -0.235640 0.835539 0.173912 0.066 Uiso 1 1 calc GR . . . .
H69B H -0.349288 0.844925 0.164226 0.066 Uiso 1 1 calc GR . . . .
H69C H -0.258066 0.894458 0.122099 0.066 Uiso 1 1 calc GR . . . .
C70 C 0.1474(6) 0.3940(5) 0.4625(4) 0.043(2) Uani 1 1 d . . . . .
C71 C 0.3129(6) 0.5066(6) 0.0672(4) 0.045(2) Uani 1 1 d . . . . .
H71 H 0.274275 0.540224 0.098227 0.054 Uiso 1 1 calc R . . . .
C72 C 0.1708(6) 0.2404(5) 0.4496(4) 0.0395(19) Uani 1 1 d . . . . .
H72 H 0.098046 0.238876 0.458689 0.047 Uiso 1 1 calc R . . . .
C73 C 0.4149(7) 0.2186(5) 0.6466(4) 0.041(2) Uani 1 1 d . . . . .
H73 H 0.482550 0.212340 0.651997 0.049 Uiso 1 1 calc R . . . .
C74 C 0.3337(7) 1.0408(5) 0.0846(4) 0.043(2) Uani 1 1 d . . . . .
H74A H 0.273056 1.074711 0.083251 0.052 Uiso 1 1 calc GR . . . .
H74B H 0.395054 1.064812 0.058840 0.052 Uiso 1 1 calc GR . . . .
H74C H 0.340769 1.036949 0.126033 0.052 Uiso 1 1 calc GR . . . .
C75 C 0.4130(7) 0.9022(6) 0.0681(5) 0.057(3) Uani 1 1 d . . . . .
H75A H 0.476529 0.924460 0.043379 0.069 Uiso 1 1 calc GR . . . .
H75B H 0.404532 0.847982 0.054406 0.069 Uiso 1 1 calc GR . . . .
H75C H 0.416645 0.899185 0.110190 0.069 Uiso 1 1 calc GR . . . .
C76 C 0.3162(8) 0.9639(7) -0.0027(4) 0.054(3) Uani 1 1 d . . . . .
H76A H 0.256409 0.998040 -0.005521 0.065 Uiso 1 1 calc GR . . . .
H76B H 0.309729 0.910031 -0.017816 0.065 Uiso 1 1 calc GR . . . .
H76C H 0.378829 0.988116 -0.026834 0.065 Uiso 1 1 calc GR . . . .
C77 C 0.0672(8) 1.0210(6) 0.2666(4) 0.048(2) Uani 1 1 d . . . . .
H77A H 0.057899 1.063905 0.238141 0.058 Uiso 1 1 calc GR . . . .
H77B H 0.140575 1.012814 0.264538 0.058 Uiso 1 1 calc GR . . . .
H77C H 0.030752 1.036644 0.307414 0.058 Uiso 1 1 calc GR . . . .
C78 C 0.4284(7) 0.4090(6) -0.0218(6) 0.062(3) Uani 1 1 d . . . . .
H78 H 0.467666 0.375719 -0.052829 0.074 Uiso 1 1 calc R . . . .
C79 C -0.0898(7) 0.9572(6) 0.2524(4) 0.046(2) Uani 1 1 d . . . . .
H79A H -0.119345 0.907159 0.243636 0.056 Uiso 1 1 calc GR . . . .
H79B H -0.096368 0.998802 0.222403 0.056 Uiso 1 1 calc GR . . . .
H79C H -0.126492 0.975695 0.292456 0.056 Uiso 1 1 calc GR . . . .
C80 C 0.1680(7) 0.2579(7) 0.2686(5) 0.058(3) Uani 1 1 d . . . . .
H80A H 0.118486 0.294553 0.255631 0.070 Uiso 1 1 calc GR . . . .
H80B H 0.166527 0.268391 0.310597 0.070 Uiso 1 1 calc GR . . . .
H80C H 0.149800 0.201857 0.264968 0.070 Uiso 1 1 calc GR . . . .
C81 C 0.1496(7) 0.6081(6) 0.2207(4) 0.041(2) Uani 1 1 d . . . . .
H81 H 0.162957 0.572663 0.251200 0.050 Uiso 1 1 calc R . . . .
C82 C 0.2755(6) 0.2718(5) 0.2293(4) 0.0360(18) Uani 1 1 d . . . . .
C83 C 0.7963(6) 0.1525(6) 0.3790(5) 0.048(2) Uani 1 1 d . . . . .
H83A H 0.751867 0.120159 0.361519 0.058 Uiso 1 1 calc GR . . . .
H83B H 0.765971 0.158110 0.422163 0.058 Uiso 1 1 calc GR . . . .
H83C H 0.864212 0.125693 0.372610 0.058 Uiso 1 1 calc GR . . . .
C84 C 0.0334(6) 0.8506(6) -0.0807(3) 0.0387(19) Uani 1 1 d . . . . .
C85 C 0.3217(6) 0.9568(5) 0.0626(4) 0.0346(18) Uani 1 1 d . . . . .
C86 C 0.4404(7) 0.4006(6) 0.0347(7) 0.068(4) Uani 1 1 d . . . . .
H86 H 0.488111 0.361423 0.043500 0.081 Uiso 1 1 calc R . . . .
C87 C -0.0041(6) 0.5209(5) 0.2204(4) 0.041(2) Uani 1 1 d . . . . .
C88 C -0.3208(6) 0.7828(7) 0.0557(5) 0.055(3) Uani 1 1 d . . . . .
H88A H -0.391835 0.771475 0.076615 0.066 Uiso 1 1 calc GR . . . .
H88B H -0.296814 0.744885 0.022702 0.066 Uiso 1 1 calc GR . . . .
H88C H -0.317580 0.838225 0.039444 0.066 Uiso 1 1 calc GR . . . .
C89 C 0.0266(8) 0.4575(6) 0.1712(5) 0.058(3) Uani 1 1 d . . . . .
H89A H -0.014569 0.409584 0.183194 0.069 Uiso 1 1 calc GR . . . .
H89B H 0.099587 0.442456 0.165187 0.069 Uiso 1 1 calc GR . . . .
H89C H 0.014561 0.480040 0.133593 0.069 Uiso 1 1 calc GR . . . .
C90 C 0.2998(7) 0.2227(6) 0.5823(4) 0.046(2) Uani 1 1 d . . . . .
H90 H 0.288060 0.219797 0.543329 0.055 Uiso 1 1 calc R . . . .
C91 C 0.2438(8) 0.5972(6) -0.1298(4) 0.051(2) Uani 1 1 d . . . . .
H91 H 0.196325 0.555328 -0.126772 0.061 Uiso 1 1 calc R . . . .
C92 C 0.6736(7) 0.1602(5) 0.5704(4) 0.043(2) Uani 1 1 d . . . . .
H92 H 0.649309 0.107440 0.581248 0.052 Uiso 1 1 calc R . . . .
C93 C -0.1161(7) 0.5475(6) 0.2277(6) 0.062(3) Uani 1 1 d . . . . .
H93A H -0.136760 0.585640 0.260705 0.074 Uiso 1 1 calc GR . . . .
H93B H -0.159339 0.500176 0.236555 0.074 Uiso 1 1 calc GR . . . .
H93C H -0.124373 0.573709 0.190386 0.074 Uiso 1 1 calc GR . . . .
C95 C 0.6250(11) 0.0219(8) 0.2605(6) 0.086(5) Uani 1 1 d . . . . .
H95A H 0.660220 -0.027386 0.241960 0.104 Uiso 1 1 calc GR . . . .
H95B H 0.607480 0.015122 0.304297 0.104 Uiso 1 1 calc GR . . . .
H95C H 0.670325 0.067649 0.248825 0.104 Uiso 1 1 calc GR . . . .
C96 C 0.0339(9) 0.8777(6) 0.2973(4) 0.055(3) Uani 1 1 d . . . . .
H96A H -0.003515 0.896026 0.337196 0.066 Uiso 1 1 calc GR . . . .
H96B H 0.106616 0.868282 0.296536 0.066 Uiso 1 1 calc GR . . . .
H96C H 0.005222 0.827298 0.288340 0.066 Uiso 1 1 calc GR . . . .
C29B C 0.298(4) 0.674(3) 0.287(2) 0.076(15) Uani 0.28(2) 1 d . . P A 2
H29D H 0.265022 0.623058 0.301928 0.114 Uiso 0.28(2) 1 calc GR . P A 2
H29E H 0.254450 0.719481 0.305270 0.114 Uiso 0.28(2) 1 calc GR . P A 2
H29F H 0.364751 0.675124 0.296830 0.114 Uiso 0.28(2) 1 calc GR . P A 2
C28B C 0.392(3) 0.594(3) 0.201(2) 0.056(12) Uani 0.28(2) 1 d . . P A 2
H28D H 0.401258 0.587666 0.157886 0.084 Uiso 0.28(2) 1 calc GR . P A 2
H28E H 0.359366 0.545777 0.222403 0.084 Uiso 0.28(2) 1 calc GR . P A 2
H28F H 0.458317 0.600407 0.210127 0.084 Uiso 0.28(2) 1 calc GR . P A 2
C27B C 0.383(3) 0.748(3) 0.194(2) 0.065(15) Uani 0.28(2) 1 d . . P A 2
H27D H 0.453770 0.736416 0.196809 0.098 Uiso 0.28(2) 1 calc GR . P A 2
H27E H 0.358250 0.799267 0.214488 0.098 Uiso 0.28(2) 1 calc GR . P A 2
H27F H 0.381525 0.753569 0.151811 0.098 Uiso 0.28(2) 1 calc GR . P A 2
C0AA C 0.193(4) 0.468(3) 0.447(4) 0.10(4) Uani 0.22(2) 1 d . . P B 1
H0AA H 0.244789 0.475520 0.469299 0.150 Uiso 0.22(2) 1 calc GR . P B 1
H0AB H 0.140483 0.511716 0.456066 0.150 Uiso 0.22(2) 1 calc GR . P B 1
H0AC H 0.225914 0.469414 0.403556 0.150 Uiso 0.22(2) 1 calc GR . P B 1
C1AA C 0.101(5) 0.386(4) 0.535(3) 0.09(2) Uani 0.22(2) 1 d . . P B 1
H1AA H 0.102874 0.328637 0.547289 0.131 Uiso 0.22(2) 1 calc GR . P B 1
H1AB H 0.029444 0.406468 0.545532 0.131 Uiso 0.22(2) 1 calc GR . P B 1
H1AC H 0.141750 0.416728 0.555622 0.131 Uiso 0.22(2) 1 calc GR . P B 1
C2AA C 0.048(3) 0.389(2) 0.440(2) 0.040(11) Uani 0.22(2) 1 d . . P B 1
H2AA H 0.065126 0.368729 0.398749 0.060 Uiso 0.22(2) 1 calc GR . P B 1
H2AB H 0.014918 0.443063 0.440301 0.060 Uiso 0.22(2) 1 calc GR . P B 1
H2AC H 0.000128 0.352520 0.466158 0.060 Uiso 0.22(2) 1 calc GR . P B 1
C0AB C 0.1653(16) 0.4453(10) 0.4046(7) 0.085(7) Uani 0.78(2) 1 d . . P B 2
H0AD H 0.239101 0.446490 0.385700 0.128 Uiso 0.78(2) 1 calc GR . P B 2
H0AE H 0.138265 0.500400 0.414084 0.128 Uiso 0.78(2) 1 calc GR . P B 2
H0AF H 0.130041 0.421645 0.376870 0.128 Uiso 0.78(2) 1 calc GR . P B 2
C1AB C 0.1887(9) 0.4365(8) 0.5083(6) 0.048(4) Uani 0.78(2) 1 d . . P B 2
H1AD H 0.182501 0.401827 0.544075 0.071 Uiso 0.78(2) 1 calc GR . P B 2
H1AE H 0.149312 0.487216 0.519366 0.071 Uiso 0.78(2) 1 calc GR . P B 2
H1AF H 0.261097 0.448232 0.491194 0.071 Uiso 0.78(2) 1 calc GR . P B 2
C2AB C 0.0354(10) 0.3771(11) 0.4883(12) 0.090(8) Uani 0.78(2) 1 d . . P B 2
H2AD H 0.005929 0.357494 0.456534 0.135 Uiso 0.78(2) 1 calc GR . P B 2
H2AE H -0.001403 0.426896 0.504726 0.135 Uiso 0.78(2) 1 calc GR . P B 2
H2AF H 0.028933 0.335986 0.520258 0.135 Uiso 0.78(2) 1 calc GR . P B 2


_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
Tb1 O1 2.304(5) . ?
Tb1 O2 2.316(5) . ?
Tb1 O6 2.348(5) . ?
Tb1 O9 2.306(5) . ?
Tb1 O10 2.260(5) . ?
Tb1 O11 2.333(5) . ?
Tb1 O14 2.274(5) . ?
Tb2 O3 2.355(5) . ?
Tb2 O4 2.287(5) . ?
Tb2 O5 2.319(5) . ?
Tb2 O7 2.285(5) . ?
Tb2 O8 2.282(5) . ?
Tb2 O12 2.347(5) . ?
Tb2 O13 2.290(5) . ?
P1 O2 1.493(5) . ?
P1 C30 1.806(7) . ?
P1 C49 1.795(7) . ?
P1 C52 1.801(7) . ?
P2 O5 1.494(5) . ?
P2 C31 1.789(7) . ?
P2 C33 1.811(7) . ?
P2 C60 1.801(7) . ?
O1 C55 1.269(9) . ?
O3 C62 1.252(10) . ?
O4 C57 1.267(9) . ?
O6 C24 1.261(9) . ?
O7 C44 1.269(9) . ?
O8 C51 1.255(9) . ?
O9 C38 1.271(9) . ?
O10 C43 1.266(9) . ?
O11 C45 1.256(8) . ?
O12 C37 1.249(8) . ?
O13 C50 1.269(9) . ?
O14 C54 1.258(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.397(16) . ?
C1 C90 1.385(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.354(16) . ?
C3 H3 0.9500 . ?
C3 C73 1.384(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(15) . ?
C4 C46 1.387(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.365(15) . ?
C6 H6 0.9500 . ?
C6 C92 1.389(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C66 1.526(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C66 1.526(12) . ?
C11 C12 1.536(14) . ?
C11 C13 1.508(13) . ?
C11 C14 1.535(18) . ?
C11 C55 1.549(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.493(14) . ?
C15 C17 1.523(17) . ?
C15 C18 1.519(14) . ?
C15 C54 1.556(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C68 1.526(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C68 1.484(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C82 1.527(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C82 1.543(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C84 1.469(13) . ?
C24 C58 1.405(10) . ?
C24 C66 1.534(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C84 1.571(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C84 1.497(15) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27A C32 1.457(19) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28A C32 1.54(2) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29A C32 1.55(2) . ?
C30 C41 1.393(9) . ?
C30 C42 1.387(9) 2_656 ?
C31 C65 1.371(12) . ?
C31 C71 1.379(12) . ?
C32 C62 1.532(11) . ?
C32 C29B 1.39(5) . ?
C32 C28B 1.74(3) . ?
C32 C27B 1.56(4) . ?
C33 C47 1.392(9) . ?
C33 C48 1.389(9) 2_565 ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C87 1.520(13) . ?
C35 H35 0.9500 . ?
C35 C71 1.393(14) . ?
C35 C86 1.368(18) . ?
C36 H36 0.9500 . ?
C36 C39 1.334(17) . ?
C36 C67 1.393(13) . ?
C37 C61 1.407(10) . ?
C37 C84 1.544(10) . ?
C38 C59 1.396(10) . ?
C38 C68 1.525(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(17) . ?
C40 H40 0.9500 . ?
C40 C91 1.398(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.406(9) . ?
C42 H42 0.9500 . ?
C43 C59 1.391(10) . ?
C43 C82 1.527(10) . ?
C44 C56 1.531(10) . ?
C44 C61 1.385(10) . ?
C45 C70 1.534(11) . ?
C45 C72 1.420(11) . ?
C46 H46 0.9500 . ?
C46 C52 1.383(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(9) . ?
C48 H48 0.9500 . ?
C49 C73 1.384(11) . ?
C49 C90 1.384(12) . ?
C50 C53 1.395(10) . ?
C50 C63 1.537(10) . ?
C51 C53 1.400(10) . ?
C51 C85 1.543(9) . ?
C52 C92 1.379(11) . ?
C53 H53 0.9500 . ?
C54 C58 1.390(11) . ?
C55 C72 1.380(12) . ?
C56 C64 1.527(11) . ?
C56 C69 1.535(12) . ?
C56 C88 1.533(12) . ?
C57 C81 1.405(11) . ?
C57 C87 1.533(11) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C67 1.399(11) . ?
C60 C91 1.366(12) . ?
C61 H61 0.9500 . ?
C62 C81 1.401(12) . ?
C63 C77 1.546(11) . ?
C63 C79 1.532(12) . ?
C63 C96 1.517(12) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 0.9500 . ?
C65 C78 1.376(12) . ?
C66 C83 1.547(12) . ?
C67 H67 0.9500 . ?
C68 C95 1.505(14) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C0AA 1.39(5) . ?
C70 C1AA 1.63(7) . ?
C70 C2AA 1.56(4) . ?
C70 C0AB 1.533(19) . ?
C70 C1AB 1.508(15) . ?
C70 C2AB 1.509(17) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 C85 1.519(11) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C85 1.527(13) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C85 1.524(12) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78 0.9500 . ?
C78 C86 1.352(17) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 C82 1.526(12) . ?
C81 H81 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C86 H86 0.9500 . ?
C87 C89 1.532(13) . ?
C87 C93 1.524(12) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C0AB H0AD 0.9800 . ?
C0AB H0AE 0.9800 . ?
C0AB H0AF 0.9800 . ?
C1AB H1AD 0.9800 . ?
C1AB H1AE 0.9800 . ?
C1AB H1AF 0.9800 . ?
C2AB H2AD 0.9800 . ?
C2AB H2AE 0.9800 . ?
C2AB H2AF 0.9800 . ?

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
O1 Tb1 O2 80.73(19) . . ?
O1 Tb1 O6 130.49(18) . . ?
O1 Tb1 O9 80.71(19) . . ?
O1 Tb1 O11 73.11(18) . . ?
O2 Tb1 O6 75.47(18) . . ?
O2 Tb1 O11 83.70(19) . . ?
O9 Tb1 O2 118.40(17) . . ?
O9 Tb1 O6 73.81(18) . . ?
O9 Tb1 O11 142.48(18) . . ?
O10 Tb1 O1 88.4(2) . . ?
O10 Tb1 O2 162.33(19) . . ?
O10 Tb1 O6 121.96(19) . . ?
O10 Tb1 O9 72.94(17) . . ?
O10 Tb1 O11 79.82(19) . . ?
O10 Tb1 O14 87.7(2) . . ?
O11 Tb1 O6 143.63(17) . . ?
O14 Tb1 O1 153.59(19) . . ?
O14 Tb1 O2 95.88(19) . . ?
O14 Tb1 O6 72.53(18) . . ?
O14 Tb1 O9 122.73(19) . . ?
O14 Tb1 O11 80.49(18) . . ?
O4 Tb2 O3 72.81(19) . . ?
O4 Tb2 O5 82.0(2) . . ?
O4 Tb2 O12 131.2(2) . . ?
O4 Tb2 O13 98.7(2) . . ?
O5 Tb2 O3 82.08(19) . . ?
O5 Tb2 O12 77.20(18) . . ?
O7 Tb2 O3 143.88(18) . . ?
O7 Tb2 O4 77.81(18) . . ?
O7 Tb2 O5 114.36(18) . . ?
O7 Tb2 O12 71.71(17) . . ?
O7 Tb2 O13 83.00(19) . . ?
O8 Tb2 O3 78.19(19) . . ?
O8 Tb2 O4 150.91(19) . . ?
O8 Tb2 O5 96.45(18) . . ?
O8 Tb2 O7 127.68(19) . . ?
O8 Tb2 O12 75.73(19) . . ?
O8 Tb2 O13 74.22(18) . . ?
O12 Tb2 O3 144.36(18) . . ?
O13 Tb2 O3 81.1(2) . . ?
O13 Tb2 O5 162.17(19) . . ?
O13 Tb2 O12 113.98(19) . . ?
O2 P1 C30 111.2(3) . . ?
O2 P1 C49 111.8(3) . . ?
O2 P1 C52 110.1(3) . . ?
C49 P1 C30 107.4(3) . . ?
C49 P1 C52 107.2(4) . . ?
C52 P1 C30 108.9(3) . . ?
O5 P2 C31 111.2(4) . . ?
O5 P2 C33 111.2(3) . . ?
O5 P2 C60 112.0(3) . . ?
C31 P2 C33 106.9(3) . . ?
C31 P2 C60 106.2(4) . . ?
C60 P2 C33 109.1(3) . . ?
C55 O1 Tb1 132.4(5) . . ?
P1 O2 Tb1 151.2(3) . . ?
C62 O3 Tb2 136.0(5) . . ?
C57 O4 Tb2 138.8(5) . . ?
P2 O5 Tb2 155.1(3) . . ?
C24 O6 Tb1 133.5(5) . . ?
C44 O7 Tb2 138.3(4) . . ?
C51 O8 Tb2 136.0(5) . . ?
C38 O9 Tb1 137.1(5) . . ?
C43 O10 Tb1 138.7(5) . . ?
C45 O11 Tb1 133.9(5) . . ?
C37 O12 Tb2 137.5(5) . . ?
C50 O13 Tb2 134.1(5) . . ?
C54 O14 Tb1 133.1(5) . . ?
C2 C1 H1 120.1 . . ?
C90 C1 H1 120.1 . . ?
C90 C1 C2 119.8(10) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(9) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C73 120.8(10) . . ?
C73 C3 H3 119.6 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C46 120.3(9) . . ?
C46 C4 H4 119.9 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(9) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C92 118.8(10) . . ?
C92 C6 H6 120.6 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C66 C7 H7A 109.5 . . ?
C66 C7 H7B 109.5 . . ?
C66 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C66 C8 H8A 109.5 . . ?
C66 C8 H8B 109.5 . . ?
C66 C8 H8C 109.5 . . ?
C12 C11 C14 108.9(9) . . ?
C12 C11 C55 107.0(8) . . ?
C13 C11 C12 111.5(10) . . ?
C13 C11 C14 108.8(13) . . ?
C13 C11 C55 113.1(9) . . ?
C14 C11 C55 107.3(8) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 108.8(13) . . ?
C16 C15 C18 110.4(11) . . ?
C16 C15 C54 106.6(8) . . ?
C17 C15 C54 108.3(8) . . ?
C18 C15 C17 108.6(9) . . ?
C18 C15 C54 114.0(8) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C68 C19 H19A 109.5 . . ?
C68 C19 H19B 109.5 . . ?
C68 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C68 C20 H20A 109.5 . . ?
C68 C20 H20B 109.5 . . ?
C68 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C82 C21 H21A 109.5 . . ?
C82 C21 H21B 109.5 . . ?
C82 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C82 C22 H22A 109.5 . . ?
C82 C22 H22B 109.5 . . ?
C82 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C84 C23 H23A 109.5 . . ?
C84 C23 H23B 109.5 . . ?
C84 C23 H23C 109.5 . . ?
O6 C24 C58 123.8(7) . . ?
O6 C24 C66 115.8(6) . . ?
C58 C24 C66 120.4(6) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C84 C25 H25A 109.5 . . ?
C84 C25 H25B 109.5 . . ?
C84 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C84 C26 H26A 109.5 . . ?
C84 C26 H26B 109.5 . . ?
C84 C26 H26C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C32 C27A H27A 109.5 . . ?
C32 C27A H27B 109.5 . . ?
C32 C27A H27C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C32 C28A H28A 109.5 . . ?
C32 C28A H28B 109.5 . . ?
C32 C28A H28C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C32 C29A H29A 109.5 . . ?
C32 C29A H29B 109.5 . . ?
C32 C29A H29C 109.5 . . ?
C41 C30 P1 122.2(5) . . ?
C42 C30 P1 117.7(5) 2_656 . ?
C42 C30 C41 120.1(6) 2_656 . ?
C65 C31 P2 122.8(7) . . ?
C65 C31 C71 119.1(8) . . ?
C71 C31 P2 118.1(6) . . ?
C27A C32 C28A 113.8(14) . . ?
C27A C32 C29A 110.2(14) . . ?
C27A C32 C62 107.4(9) . . ?
C28A C32 C29A 105.8(12) . . ?
C62 C32 C28A 113.2(10) . . ?
C62 C32 C29A 106.2(9) . . ?
C62 C32 C28B 106.3(14) . . ?
C62 C32 C27B 113.4(14) . . ?
C29B C32 C62 117(2) . . ?
C29B C32 C28B 102(3) . . ?
C29B C32 C27B 114(3) . . ?
C27B C32 C28B 102(2) . . ?
C47 C33 P2 118.0(5) . . ?
C48 C33 P2 122.6(5) 2_565 . ?
C48 C33 C47 119.3(6) 2_565 . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C87 C34 H34A 109.5 . . ?
C87 C34 H34B 109.5 . . ?
C87 C34 H34C 109.5 . . ?
C71 C35 H35 119.5 . . ?
C86 C35 H35 119.5 . . ?
C86 C35 C71 121.1(11) . . ?
C39 C36 H36 119.2 . . ?
C39 C36 C67 121.7(10) . . ?
C67 C36 H36 119.2 . . ?
O12 C37 C61 123.2(7) . . ?
O12 C37 C84 117.3(6) . . ?
C61 C37 C84 119.5(6) . . ?
O9 C38 C59 123.0(7) . . ?
O9 C38 C68 115.8(6) . . ?
C59 C38 C68 121.1(7) . . ?
C36 C39 H39 120.0 . . ?
C36 C39 C40 120.0(9) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C91 120.5(11) . . ?
C91 C40 H40 119.7 . . ?
C30 C41 H41 120.1 . . ?
C30 C41 C42 119.9(6) . . ?
C42 C41 H41 120.1 . . ?
C30 C42 C41 120.1(6) 2_656 . ?
C30 C42 H42 120.0 2_656 . ?
C41 C42 H42 120.0 . . ?
O10 C43 C59 123.4(7) . . ?
O10 C43 C82 113.8(7) . . ?
C59 C43 C82 122.9(7) . . ?
O7 C44 C56 114.3(6) . . ?
O7 C44 C61 124.6(7) . . ?
C61 C44 C56 121.0(7) . . ?
O11 C45 C70 116.4(7) . . ?
O11 C45 C72 122.9(7) . . ?
C72 C45 C70 120.7(7) . . ?
C4 C46 H46 120.2 . . ?
C52 C46 C4 119.7(8) . . ?
C52 C46 H46 120.2 . . ?
C33 C47 H47 119.8 . . ?
C48 C47 C33 120.4(6) . . ?
C48 C47 H47 119.8 . . ?
C33 C48 H48 119.9 2_565 . ?
C47 C48 C33 120.3(6) . 2_565 ?
C47 C48 H48 119.9 . . ?
C73 C49 P1 122.8(7) . . ?
C90 C49 P1 117.6(6) . . ?
C90 C49 C73 119.6(8) . . ?
O13 C50 C53 125.0(7) . . ?
O13 C50 C63 113.4(6) . . ?
C53 C50 C63 121.6(7) . . ?
O8 C51 C53 124.2(6) . . ?
O8 C51 C85 114.5(6) . . ?
C53 C51 C85 121.2(6) . . ?
C46 C52 P1 116.8(6) . . ?
C92 C52 P1 124.1(6) . . ?
C92 C52 C46 119.0(7) . . ?
C50 C53 C51 124.0(7) . . ?
C50 C53 H53 118.0 . . ?
C51 C53 H53 118.0 . . ?
O14 C54 C15 113.3(7) . . ?
O14 C54 C58 124.9(7) . . ?
C58 C54 C15 121.8(7) . . ?
O1 C55 C11 113.3(7) . . ?
O1 C55 C72 124.5(7) . . ?
C72 C55 C11 122.1(7) . . ?
C44 C56 C69 106.3(7) . . ?
C44 C56 C88 113.9(7) . . ?
C64 C56 C44 109.3(6) . . ?
C64 C56 C69 109.0(7) . . ?
C64 C56 C88 108.9(7) . . ?
C88 C56 C69 109.3(8) . . ?
O4 C57 C81 123.1(7) . . ?
O4 C57 C87 115.2(7) . . ?
C81 C57 C87 121.7(7) . . ?
C24 C58 H58 118.3 . . ?
C54 C58 C24 123.4(7) . . ?
C54 C58 H58 118.3 . . ?
C38 C59 H59 117.7 . . ?
C43 C59 C38 124.6(7) . . ?
C43 C59 H59 117.7 . . ?
C67 C60 P2 116.2(6) . . ?
C91 C60 P2 123.4(6) . . ?
C91 C60 C67 120.4(8) . . ?
C37 C61 H61 118.2 . . ?
C44 C61 C37 123.7(7) . . ?
C44 C61 H61 118.2 . . ?
O3 C62 C32 114.7(8) . . ?
O3 C62 C81 124.4(8) . . ?
C81 C62 C32 120.8(8) . . ?
C50 C63 C77 114.0(7) . . ?
C79 C63 C50 109.4(6) . . ?
C79 C63 C77 108.2(7) . . ?
C96 C63 C50 107.4(7) . . ?
C96 C63 C77 108.4(7) . . ?
C96 C63 C79 109.4(8) . . ?
C56 C64 H64A 109.5 . . ?
C56 C64 H64B 109.5 . . ?
C56 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C31 C65 H65 119.3 . . ?
C31 C65 C78 121.4(10) . . ?
C78 C65 H65 119.3 . . ?
C7 C66 C8 110.6(8) . . ?
C7 C66 C24 106.7(7) . . ?
C7 C66 C83 107.5(8) . . ?
C8 C66 C24 114.4(7) . . ?
C8 C66 C83 108.2(7) . . ?
C24 C66 C83 109.2(6) . . ?
C36 C67 C60 118.3(9) . . ?
C36 C67 H67 120.9 . . ?
C60 C67 H67 120.9 . . ?
C20 C68 C19 111.0(11) . . ?
C20 C68 C38 108.6(8) . . ?
C20 C68 C95 109.8(11) . . ?
C38 C68 C19 111.0(7) . . ?
C95 C68 C19 105.0(9) . . ?
C95 C68 C38 111.4(7) . . ?
C56 C69 H69A 109.5 . . ?
C56 C69 H69B 109.5 . . ?
C56 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C45 C70 C1AA 104(3) . . ?
C45 C70 C2AA 110.6(18) . . ?
C45 C70 C0AB 105.6(8) . . ?
C0AA C70 C45 118(2) . . ?
C0AA C70 C1AA 111(4) . . ?
C0AA C70 C2AA 111(4) . . ?
C2AA C70 C1AA 101(3) . . ?
C1AB C70 C45 106.0(7) . . ?
C1AB C70 C0AB 109.4(11) . . ?
C1AB C70 C2AB 109.6(11) . . ?
C2AB C70 C45 113.5(9) . . ?
C2AB C70 C0AB 112.5(14) . . ?
C31 C71 C35 118.8(10) . . ?
C31 C71 H71 120.6 . . ?
C35 C71 H71 120.6 . . ?
C45 C72 H72 117.5 . . ?
C55 C72 C45 125.0(7) . . ?
C55 C72 H72 117.5 . . ?
C3 C73 C49 120.1(9) . . ?
C3 C73 H73 120.0 . . ?
C49 C73 H73 120.0 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C85 C74 H74A 109.5 . . ?
C85 C74 H74B 109.5 . . ?
C85 C74 H74C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C85 C75 H75A 109.5 . . ?
C85 C75 H75B 109.5 . . ?
C85 C75 H75C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C85 C76 H76A 109.5 . . ?
C85 C76 H76B 109.5 . . ?
C85 C76 H76C 109.5 . . ?
C63 C77 H77A 109.5 . . ?
C63 C77 H77B 109.5 . . ?
C63 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C65 C78 H78 120.1 . . ?
C86 C78 C65 119.8(11) . . ?
C86 C78 H78 120.1 . . ?
C63 C79 H79A 109.5 . . ?
C63 C79 H79B 109.5 . . ?
C63 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C80 H80A 109.5 . . ?
C82 C80 H80B 109.5 . . ?
C82 C80 H80C 109.5 . . ?
C57 C81 H81 117.6 . . ?
C62 C81 C57 124.7(7) . . ?
C62 C81 H81 117.6 . . ?
C21 C82 C22 109.6(8) . . ?
C21 C82 C43 113.5(7) . . ?
C43 C82 C22 107.4(7) . . ?
C80 C82 C21 111.1(9) . . ?
C80 C82 C22 107.6(8) . . ?
C80 C82 C43 107.5(7) . . ?
C66 C83 H83A 109.5 . . ?
C66 C83 H83B 109.5 . . ?
C66 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C23 C84 C25 105.7(11) . . ?
C23 C84 C26 112.9(10) . . ?
C23 C84 C37 111.9(7) . . ?
C26 C84 C25 107.8(12) . . ?
C26 C84 C37 112.6(8) . . ?
C37 C84 C25 105.2(7) . . ?
C74 C85 C51 113.7(6) . . ?
C74 C85 C75 109.7(7) . . ?
C74 C85 C76 108.5(7) . . ?
C75 C85 C51 106.6(7) . . ?
C76 C85 C51 108.0(6) . . ?
C76 C85 C75 110.3(8) . . ?
C35 C86 H86 120.1 . . ?
C78 C86 C35 119.8(9) . . ?
C78 C86 H86 120.1 . . ?
C34 C87 C57 112.9(8) . . ?
C34 C87 C89 110.1(9) . . ?
C34 C87 C93 108.6(9) . . ?
C89 C87 C57 107.2(7) . . ?
C93 C87 C57 108.3(7) . . ?
C93 C87 C89 109.6(9) . . ?
C56 C88 H88A 109.5 . . ?
C56 C88 H88B 109.5 . . ?
C56 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C1 C90 H90 120.0 . . ?
C49 C90 C1 119.9(9) . . ?
C49 C90 H90 120.0 . . ?
C40 C91 H91 120.5 . . ?
C60 C91 C40 119.0(10) . . ?
C60 C91 H91 120.5 . . ?
C6 C92 H92 119.5 . . ?
C52 C92 C6 121.0(8) . . ?
C52 C92 H92 119.5 . . ?
C87 C93 H93A 109.5 . . ?
C87 C93 H93B 109.5 . . ?
C87 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C68 C95 H95A 109.5 . . ?
C68 C95 H95B 109.5 . . ?
C68 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C63 C96 H96A 109.5 . . ?
C63 C96 H96B 109.5 . . ?
C63 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C32 C29B H29D 109.5 . . ?
C32 C29B H29E 109.5 . . ?
C32 C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C32 C28B H28D 109.5 . . ?
C32 C28B H28E 109.5 . . ?
C32 C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C32 C27B H27D 109.5 . . ?
C32 C27B H27E 109.5 . . ?
C32 C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C70 C0AA H0AA 109.5 . . ?
C70 C0AA H0AB 109.5 . . ?
C70 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C70 C1AA H1AA 109.5 . . ?
C70 C1AA H1AB 109.5 . . ?
C70 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C70 C2AA H2AA 109.5 . . ?
C70 C2AA H2AB 109.5 . . ?
C70 C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C70 C0AB H0AD 109.5 . . ?
C70 C0AB H0AE 109.5 . . ?
C70 C0AB H0AF 109.5 . . ?
H0AD C0AB H0AE 109.5 . . ?
H0AD C0AB H0AF 109.5 . . ?
H0AE C0AB H0AF 109.5 . . ?
C70 C1AB H1AD 109.5 . . ?
C70 C1AB H1AE 109.5 . . ?
C70 C1AB H1AF 109.5 . . ?
H1AD C1AB H1AE 109.5 . . ?
H1AD C1AB H1AF 109.5 . . ?
H1AE C1AB H1AF 109.5 . . ?
C70 C2AB H2AD 109.5 . . ?
C70 C2AB H2AE 109.5 . . ?
C70 C2AB H2AF 109.5 . . ?
H2AD C2AB H2AE 109.5 . . ?
H2AD C2AB H2AF 109.5 . . ?
H2AE C2AB H2AF 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C55 C11 152.4(7) . . . . ?
Tb1 O1 C55 C72 -24.6(13) . . . . ?
Tb1 O6 C24 C58 -12.6(11) . . . . ?
Tb1 O6 C24 C66 169.7(5) . . . . ?
Tb1 O9 C38 C59 -5.4(12) . . . . ?
Tb1 O9 C38 C68 174.4(5) . . . . ?
Tb1 O10 C43 C59 -3.2(12) . . . . ?
Tb1 O10 C43 C82 176.4(5) . . . . ?
Tb1 O11 C45 C70 -163.6(6) . . . . ?
Tb1 O11 C45 C72 15.1(12) . . . . ?
Tb1 O14 C54 C15 -152.0(6) . . . . ?
Tb1 O14 C54 C58 29.6(12) . . . . ?
Tb2 O3 C62 C32 -179.3(6) . . . . ?
Tb2 O3 C62 C81 3.0(14) . . . . ?
Tb2 O4 C57 C81 4.7(14) . . . . ?
Tb2 O4 C57 C87 -174.4(6) . . . . ?
Tb2 O7 C44 C56 -170.4(5) . . . . ?
Tb2 O7 C44 C61 6.2(12) . . . . ?
Tb2 O8 C51 C53 -8.2(12) . . . . ?
Tb2 O8 C51 C85 169.6(5) . . . . ?
Tb2 O12 C37 C61 -12.6(13) . . . . ?
Tb2 O12 C37 C84 167.0(5) . . . . ?
Tb2 O13 C50 C53 15.4(12) . . . . ?
Tb2 O13 C50 C63 -164.0(5) . . . . ?
P1 C30 C41 C42 179.2(5) . . . . ?
P1 C49 C73 C3 -178.7(7) . . . . ?
P1 C49 C90 C1 178.1(7) . . . . ?
P1 C52 C92 C6 -178.8(7) . . . . ?
P2 C31 C65 C78 179.9(7) . . . . ?
P2 C31 C71 C35 -179.8(7) . . . . ?
P2 C33 C47 C48 -176.2(6) . . . . ?
P2 C60 C67 C36 173.8(7) . . . . ?
P2 C60 C91 C40 -175.4(8) . . . . ?
O1 C55 C72 C45 -2.4(15) . . . . ?
O2 P1 C30 C41 -144.0(6) . . . . ?
O2 P1 C30 C42 35.0(7) . . . 2_656 ?
O2 P1 C49 C73 -140.3(6) . . . . ?
O2 P1 C49 C90 39.7(7) . . . . ?
O2 P1 C52 C46 28.4(7) . . . . ?
O2 P1 C52 C92 -152.2(7) . . . . ?
O3 C62 C81 C57 0.1(15) . . . . ?
O4 C57 C81 C62 -3.7(15) . . . . ?
O4 C57 C87 C34 -160.1(9) . . . . ?
O4 C57 C87 C89 78.4(10) . . . . ?
O4 C57 C87 C93 -39.8(11) . . . . ?
O5 P2 C31 C65 -156.0(6) . . . . ?
O5 P2 C31 C71 22.2(7) . . . . ?
O5 P2 C33 C47 43.8(6) . . . . ?
O5 P2 C33 C48 -132.2(6) . . . 2_565 ?
O5 P2 C60 C67 34.9(7) . . . . ?
O5 P2 C60 C91 -147.1(8) . . . . ?
O6 C24 C58 C54 -7.0(12) . . . . ?
O6 C24 C66 C7 82.0(9) . . . . ?
O6 C24 C66 C8 -155.3(7) . . . . ?
O6 C24 C66 C83 -33.9(9) . . . . ?
O7 C44 C56 C64 -45.4(9) . . . . ?
O7 C44 C56 C69 72.1(8) . . . . ?
O7 C44 C56 C88 -167.5(7) . . . . ?
O7 C44 C61 C37 -0.6(13) . . . . ?
O8 C51 C53 C50 -3.0(12) . . . . ?
O8 C51 C85 C74 166.9(7) . . . . ?
O8 C51 C85 C75 -72.1(9) . . . . ?
O8 C51 C85 C76 46.4(10) . . . . ?
O9 C38 C59 C43 2.8(12) . . . . ?
O9 C38 C68 C19 -139.3(9) . . . . ?
O9 C38 C68 C20 98.4(12) . . . . ?
O9 C38 C68 C95 -22.7(11) . . . . ?
O10 C43 C59 C38 1.1(12) . . . . ?
O10 C43 C82 C21 162.3(8) . . . . ?
O10 C43 C82 C22 41.0(9) . . . . ?
O10 C43 C82 C80 -74.5(9) . . . . ?
O11 C45 C70 C0AA 11(5) . . . . ?
O11 C45 C70 C1AA -112(2) . . . . ?
O11 C45 C70 C2AA 140(2) . . . . ?
O11 C45 C70 C0AB 61.7(12) . . . . ?
O11 C45 C70 C1AB -54.4(11) . . . . ?
O11 C45 C70 C2AB -174.8(13) . . . . ?
O11 C45 C72 C55 7.2(14) . . . . ?
O12 C37 C61 C44 3.7(13) . . . . ?
O12 C37 C84 C23 8.7(13) . . . . ?
O12 C37 C84 C25 -105.6(11) . . . . ?
O12 C37 C84 C26 137.1(11) . . . . ?
O13 C50 C53 C51 -0.7(12) . . . . ?
O13 C50 C63 C77 -173.8(7) . . . . ?
O13 C50 C63 C79 -52.6(9) . . . . ?
O13 C50 C63 C96 66.1(9) . . . . ?
O14 C54 C58 C24 -0.9(12) . . . . ?
C1 C2 C3 C73 -0.3(15) . . . . ?
C2 C1 C90 C49 1.5(14) . . . . ?
C2 C3 C73 C49 -0.1(14) . . . . ?
C4 C5 C6 C92 -1.9(16) . . . . ?
C4 C46 C52 P1 177.0(7) . . . . ?
C4 C46 C52 C92 -2.5(12) . . . . ?
C5 C4 C46 C52 2.2(14) . . . . ?
C5 C6 C92 C52 1.6(15) . . . . ?
C11 C55 C72 C45 -179.3(9) . . . . ?
C12 C11 C55 O1 64.4(11) . . . . ?
C12 C11 C55 C72 -118.5(9) . . . . ?
C13 C11 C55 O1 -172.5(12) . . . . ?
C13 C11 C55 C72 4.7(17) . . . . ?
C14 C11 C55 O1 -52.4(11) . . . . ?
C14 C11 C55 C72 124.7(10) . . . . ?
C15 C54 C58 C24 -179.2(8) . . . . ?
C16 C15 C54 O14 47.1(14) . . . . ?
C16 C15 C54 C58 -134.4(12) . . . . ?
C17 C15 C54 O14 -69.8(10) . . . . ?
C17 C15 C54 C58 108.7(10) . . . . ?
C18 C15 C54 O14 169.2(8) . . . . ?
C18 C15 C54 C58 -12.3(13) . . . . ?
C27A C32 C62 O3 -60.9(16) . . . . ?
C27A C32 C62 C81 116.9(15) . . . . ?
C28A C32 C62 O3 172.5(12) . . . . ?
C28A C32 C62 C81 -9.6(15) . . . . ?
C29A C32 C62 O3 56.9(13) . . . . ?
C29A C32 C62 C81 -125.3(12) . . . . ?
C30 P1 O2 Tb1 11.6(8) . . . . ?
C30 P1 C49 C73 97.4(7) . . . . ?
C30 P1 C49 C90 -82.6(7) . . . . ?
C30 P1 C52 C46 150.6(6) . . . . ?
C30 P1 C52 C92 -30.0(8) . . . . ?
C30 C41 C42 C30 -0.3(12) . . . 2_656 ?
C31 P2 O5 Tb2 -146.9(7) . . . . ?
C31 P2 C33 C47 165.3(6) . . . . ?
C31 P2 C33 C48 -10.7(7) . . . 2_565 ?
C31 P2 C60 C67 -86.7(7) . . . . ?
C31 P2 C60 C91 91.4(8) . . . . ?
C31 C65 C78 C86 -1.0(14) . . . . ?
C32 C62 C81 C57 -177.6(9) . . . . ?
C33 P2 O5 Tb2 -27.8(9) . . . . ?
C33 P2 C31 C65 82.4(7) . . . . ?
C33 P2 C31 C71 -99.4(6) . . . . ?
C33 P2 C60 C67 158.4(6) . . . . ?
C33 P2 C60 C91 -23.5(9) . . . . ?
C33 C47 C48 C33 0.1(12) . . . 2_565 ?
C36 C39 C40 C91 1.3(19) . . . . ?
C39 C36 C67 C60 4.7(15) . . . . ?
C39 C40 C91 C60 -1.0(18) . . . . ?
C42 C30 C41 C42 0.3(12) 2_656 . . . ?
C46 C4 C5 C6 0.0(16) . . . . ?
C46 C52 C92 C6 0.6(13) . . . . ?
C48 C33 C47 C48 -0.1(12) 2_565 . . . ?
C49 P1 O2 Tb1 -108.5(7) . . . . ?
C49 P1 C30 C41 -21.3(7) . . . . ?
C49 P1 C30 C42 157.7(6) . . . 2_656 ?
C49 P1 C52 C46 -93.5(6) . . . . ?
C49 P1 C52 C92 85.9(7) . . . . ?
C52 P1 O2 Tb1 132.4(6) . . . . ?
C52 P1 C30 C41 94.5(7) . . . . ?
C52 P1 C30 C42 -86.5(6) . . . 2_656 ?
C52 P1 C49 C73 -19.5(7) . . . . ?
C52 P1 C49 C90 160.6(6) . . . . ?
C53 C50 C63 C77 6.8(11) . . . . ?
C53 C50 C63 C79 128.0(8) . . . . ?
C53 C50 C63 C96 -113.3(9) . . . . ?
C53 C51 C85 C74 -15.3(11) . . . . ?
C53 C51 C85 C75 105.7(9) . . . . ?
C53 C51 C85 C76 -135.8(8) . . . . ?
C56 C44 C61 C37 175.7(7) . . . . ?
C58 C24 C66 C7 -95.8(9) . . . . ?
C58 C24 C66 C8 26.8(10) . . . . ?
C58 C24 C66 C83 148.3(8) . . . . ?
C59 C38 C68 C19 40.5(11) . . . . ?
C59 C38 C68 C20 -81.8(13) . . . . ?
C59 C38 C68 C95 157.1(9) . . . . ?
C59 C43 C82 C21 -18.2(12) . . . . ?
C59 C43 C82 C22 -139.5(8) . . . . ?
C59 C43 C82 C80 105.0(9) . . . . ?
C60 P2 O5 Tb2 94.5(8) . . . . ?
C60 P2 C31 C65 -33.9(7) . . . . ?
C60 P2 C31 C71 144.3(6) . . . . ?
C60 P2 C33 C47 -80.2(6) . . . . ?
C60 P2 C33 C48 103.7(6) . . . 2_565 ?
C61 C37 C84 C23 -171.7(10) . . . . ?
C61 C37 C84 C25 74.0(12) . . . . ?
C61 C37 C84 C26 -43.3(13) . . . . ?
C61 C44 C56 C64 137.9(8) . . . . ?
C61 C44 C56 C69 -104.6(9) . . . . ?
C61 C44 C56 C88 15.9(11) . . . . ?
C63 C50 C53 C51 178.7(7) . . . . ?
C65 C31 C71 C35 -1.6(12) . . . . ?
C65 C78 C86 C35 0.0(15) . . . . ?
C66 C24 C58 C54 170.7(7) . . . . ?
C67 C36 C39 C40 -3.2(18) . . . . ?
C67 C60 C91 C40 2.6(15) . . . . ?
C68 C38 C59 C43 -176.9(7) . . . . ?
C70 C45 C72 C55 -174.2(9) . . . . ?
C71 C31 C65 C78 1.8(12) . . . . ?
C71 C35 C86 C78 0.1(16) . . . . ?
C72 C45 C70 C0AA -167(5) . . . . ?
C72 C45 C70 C1AA 69(3) . . . . ?
C72 C45 C70 C2AA -39(2) . . . . ?
C72 C45 C70 C0AB -117.0(12) . . . . ?
C72 C45 C70 C1AB 127.0(10) . . . . ?
C72 C45 C70 C2AB 6.6(16) . . . . ?
C73 C49 C90 C1 -1.9(13) . . . . ?
C81 C57 C87 C34 20.8(13) . . . . ?
C81 C57 C87 C89 -100.6(10) . . . . ?
C81 C57 C87 C93 141.2(9) . . . . ?
C82 C43 C59 C38 -178.3(7) . . . . ?
C84 C37 C61 C44 -175.8(8) . . . . ?
C85 C51 C53 C50 179.4(7) . . . . ?
C86 C35 C71 C31 0.7(15) . . . . ?
C87 C57 C81 C62 175.3(8) . . . . ?
C90 C1 C2 C3 -0.4(15) . . . . ?
C90 C49 C73 C3 1.2(12) . . . . ?
C91 C60 C67 C36 -4.4(13) . . . . ?
C29B C32 C62 O3 135(3) . . . . ?
C29B C32 C62 C81 -48(3) . . . . ?
C28B C32 C62 O3 -112.2(19) . . . . ?
C28B C32 C62 C81 66(2) . . . . ?
C27B C32 C62 O3 -1(3) . . . . ?
C27B C32 C62 C81 177(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
