 
data_CH462_p21c_sq
 
_audit_creation_method            'SHELXL-2019/1'
_shelx_SHELXL_version_number      '2019/1'
_chemical_name_systematic
;
 [PPN][O2P(H){NH[3,5-C6H2(iPr)3]2C6H3}+solv
;
_publ_contact_author
;
 Prof. J. M. Goicoechea           
 Department of Chemistry
 Indiana University 
 800 East Kirkwood Ave.
 Bloomington, IN
 47401
 USA
;   
_publ_contact_author_phone      '+1 (812) 322-3727'
_contact_author_fax             '+1 (812) 855-8300'
_publ_contact_author_email      'jgoicoec@iu.edu'
_chemical_name_common           .
_chemical_melting_point         .    
_chemical_formula_moiety           
 'C118 H142 N2 O3 P3, C4 H8 O [+ solvent]' 
_chemical_formula_sum
 'C118 H142 N2 O3 P3 [+ solvent]' 
_chemical_formula_weight          1729.24

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.2955   0.4335
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    20.0566(2)
_cell_length_b                    34.5871(3)
_cell_length_c                    17.41230(10)
_cell_angle_alpha                 90
_cell_angle_beta                  97.4950(10)
_cell_angle_gamma                 90
_cell_volume                      11975.71(17)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     34559
_cell_measurement_theta_min       3.3670
_cell_measurement_theta_max       75.8550
 
_exptl_crystal_description        'colourless'
_exptl_crystal_colour             'block
_exptl_crystal_density_meas       .
_exptl_crystal_density_method     .
_exptl_crystal_density_diffrn     0.959          
_exptl_crystal_F_000              3732
_exptl_transmission_factor_min    .
_exptl_transmission_factor_max    .
_exptl_crystal_size_max           0.240
_exptl_crystal_size_mid           0.120
_exptl_crystal_size_min           0.080
_exptl_absorpt_coefficient_mu     0.788
_shelx_estimated_absorpt_T_min    0.833
_shelx_estimated_absorpt_T_max    0.940
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.96794
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    .
_diffrn_ambient_temperature       153(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    'micro-focus sealed X-ray tube'
_diffrn_source_type               'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method        'ω scans'
_diffrn_detector                  'CCD plate'
_diffrn_detector_type             Atlas
_diffrn_detector_area_resol_mean  10.5035
_diffrn_reflns_number             150324
_diffrn_reflns_av_unetI/netI      0.0314
_diffrn_reflns_av_R_equivalents   0.0543
_diffrn_reflns_limit_h_min        -25
_diffrn_reflns_limit_h_max        25
_diffrn_reflns_limit_k_min        -36
_diffrn_reflns_limit_k_max        43
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          3.387
_diffrn_reflns_theta_max          76.157
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.995
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.995
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.995
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              24932
_reflns_number_gt                 20023
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_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.
;
 
_computing_data_collection        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_cell_refinement        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction         'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0980P)²+12.8701P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          24932
_refine_ls_number_parameters      1265
_refine_ls_number_restraints      1262
_refine_ls_R_factor_all           0.1008
_refine_ls_R_factor_gt            0.0856
_refine_ls_wR_factor_ref          0.2432
_refine_ls_wR_factor_gt           0.2308
_refine_ls_goodness_of_fit_ref    1.081
_refine_ls_restrained_S_all       1.099
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000

loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.049  0.250  0.161      1146       272 ' '
   2 -0.050  0.750  0.328      1149       272 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?

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
P1 P 0.37903(5) 0.37636(2) 0.79738(5) 0.0539(2) Uani 1 1 d . . . . .
H1P H 0.433529 0.363504 0.770473 0.065(11) Uiso 1 1 d R . . . .
O1 O 0.31614(16) 0.35867(8) 0.7603(2) 0.0923(10) Uani 1 1 d . . . . .
O2 O 0.39860(17) 0.37586(7) 0.88272(16) 0.0741(7) Uani 1 1 d . . . . .
N1 N 0.37613(12) 0.42337(7) 0.76500(14) 0.0428(5) Uani 1 1 d . . . . .
H1N H 0.335204 0.429841 0.740574 0.047(9) Uiso 1 1 d R . . . .
C1 C 0.40135(13) 0.45497(7) 0.81116(14) 0.0353(5) Uani 1 1 d . . . . .
C2 C 0.35871(13) 0.48567(8) 0.82606(14) 0.0356(5) Uani 1 1 d . . . . .
C3 C 0.38389(14) 0.51650(8) 0.87207(15) 0.0387(5) Uani 1 1 d . . . . .
H3 H 0.355319 0.537658 0.879851 0.046 Uiso 1 1 calc R U . . .
C4 C 0.45023(14) 0.51683(8) 0.90685(15) 0.0408(5) Uani 1 1 d . . . . .
H4 H 0.466529 0.537430 0.940219 0.049 Uiso 1 1 calc R U . . .
C5 C 0.49245(14) 0.48664(8) 0.89220(15) 0.0398(5) Uani 1 1 d . . . . .
H5 H 0.537830 0.486709 0.916085 0.048 Uiso 1 1 calc R U . . .
C6 C 0.46957(14) 0.45618(8) 0.84309(15) 0.0379(5) Uani 1 1 d . . . . .
C7 C 0.28462(13) 0.48397(8) 0.80044(14) 0.0367(5) Uani 1 1 d . . . . .
C8 C 0.25266(14) 0.51140(8) 0.74920(15) 0.0407(6) Uani 1 1 d . . . . .
H8 H 0.278851 0.530302 0.727195 0.049 Uiso 1 1 calc R U . . .
C9 C 0.18316(15) 0.51142(9) 0.72998(15) 0.0444(6) Uani 1 1 d . . . . .
C10 C 0.14525(14) 0.48408(9) 0.76489(16) 0.0458(6) Uani 1 1 d . . . . .
H10 H 0.097658 0.484076 0.752926 0.055 Uiso 1 1 calc R U . . .
C11 C 0.17627(14) 0.45677(9) 0.81708(14) 0.0411(6) Uani 1 1 d . . . . .
C12 C 0.24574(14) 0.45648(8) 0.83335(14) 0.0387(5) Uani 1 1 d . . . . .
H12 H 0.267221 0.437404 0.867214 0.046 Uiso 1 1 calc R U . . .
C13 C 0.14769(16) 0.53967(10) 0.67354(17) 0.0509(7) Uani 1 1 d . . . . .
C14 C 0.1326(2) 0.52920(12) 0.59529(18) 0.0621(8) Uani 1 1 d . . . . .
C15 C 0.0987(2) 0.55562(14) 0.5435(2) 0.0775(11) Uani 1 1 d . . . . .
H15 H 0.087196 0.548166 0.490975 0.093 Uiso 1 1 calc R U . . .
C16 C 0.0814(3) 0.59148(15) 0.5654(2) 0.0832(12) Uani 1 1 d . . . . .
C17 C 0.0962(2) 0.60162(14) 0.6430(2) 0.0794(12) Uani 1 1 d . . . . .
H17 H 0.083491 0.626460 0.659248 0.095 Uiso 1 1 calc R U . . .
C18 C 0.12930(19) 0.57622(11) 0.69769(19) 0.0605(8) Uani 1 1 d . . . . .
C19 C 0.1525(2) 0.49036(13) 0.56565(19) 0.0690(9) Uani 1 1 d . . . . .
19 H 0.172920 0.475038 0.611468 0.083 Uiso 1 1 calc R U . . .
C20 C 0.0926(3) 0.46768(17) 0.5271(3) 0.0960(15) Uani 1 1 d . . . . .
H20A H 0.061203 0.462804 0.564690 0.144 Uiso 1 1 calc R U . . .
H20B H 0.107959 0.442985 0.508105 0.144 Uiso 1 1 calc R U . . .
H20C H 0.069768 0.482586 0.483470 0.144 Uiso 1 1 calc R U . . .
C21 C 0.2069(3) 0.49546(17) 0.5118(3) 0.0979(15) Uani 1 1 d . . . . .
H21A H 0.223385 0.470016 0.498077 0.147 Uiso 1 1 calc R U . . .
H21B H 0.244343 0.510594 0.538341 0.147 Uiso 1 1 calc R U . . .
H21C H 0.187745 0.509006 0.464574 0.147 Uiso 1 1 calc R U . . .
C22 C 0.0476(3) 0.61904(17) 0.5040(3) 0.1133(17) Uani 1 1 d D . . . .
H22 H 0.024805 0.601427 0.463210 0.136 Uiso 0.652(10) 1 calc R U P A 1
H22D H 0.041181 0.607841 0.450592 0.136 Uiso 0.348(10) 1 calc R U P A 2
C23 C -0.0072(6) 0.6430(3) 0.5255(8) 0.116(3) Uani 0.652(10) 1 d D . P A 1
H23A H -0.036735 0.627206 0.553400 0.174 Uiso 0.652(10) 1 calc R U P A 1
H23B H -0.033065 0.653674 0.478683 0.174 Uiso 0.652(10) 1 calc R U P A 1
H23C H 0.011540 0.664217 0.558962 0.174 Uiso 0.652(10) 1 calc R U P A 1
C24 C 0.1039(5) 0.6385(3) 0.4640(6) 0.120(3) Uani 0.652(10) 1 d D . P A 1
H24A H 0.134528 0.652575 0.502733 0.180 Uiso 0.652(10) 1 calc R U P A 1
H24B H 0.083604 0.656625 0.424370 0.180 Uiso 0.652(10) 1 calc R U P A 1
H24C H 0.128999 0.618660 0.439702 0.180 Uiso 0.652(10) 1 calc R U P A 1
C23D C -0.0214(11) 0.6313(7) 0.5350(18) 0.116(3) Uani 0.348(10) 1 d D . P A 2
H23D H -0.050469 0.608556 0.535815 0.174 Uiso 0.348(10) 1 calc R U P A 2
H23E H -0.044343 0.650932 0.500500 0.174 Uiso 0.348(10) 1 calc R U P A 2
H23F H -0.011574 0.641875 0.587417 0.174 Uiso 0.348(10) 1 calc R U P A 2
C24D C 0.0820(11) 0.6600(5) 0.5089(12) 0.120(3) Uani 0.348(10) 1 d D . P A 2
H24D H 0.077020 0.671917 0.558832 0.180 Uiso 0.348(10) 1 calc R U P A 2
H24E H 0.060565 0.676336 0.466823 0.180 Uiso 0.348(10) 1 calc R U P A 2
H24F H 0.129904 0.657113 0.504050 0.180 Uiso 0.348(10) 1 calc R U P A 2
C25 C 0.1460(2) 0.58918(12) 0.7814(2) 0.0670(9) Uani 1 1 d . . . . .
H25 H 0.159207 0.565637 0.813114 0.080 Uiso 1 1 calc R U . . .
C26 C 0.0863(3) 0.60775(15) 0.8143(3) 0.0880(14) Uani 1 1 d . . . . .
H26A H 0.099401 0.614092 0.869004 0.132 Uiso 1 1 calc R U . . .
H26B H 0.048463 0.589604 0.809418 0.132 Uiso 1 1 calc R U . . .
H26C H 0.072908 0.631417 0.785353 0.132 Uiso 1 1 calc R U . . .
C27 C 0.2065(3) 0.61594(16) 0.7888(2) 0.0884(13) Uani 1 1 d . . . . .
H27A H 0.244105 0.602909 0.768806 0.133 Uiso 1 1 calc R U . . .
H27B H 0.219480 0.622611 0.843366 0.133 Uiso 1 1 calc R U . . .
H27C H 0.195032 0.639558 0.758856 0.133 Uiso 1 1 calc R U . . .
C28 C 0.13318(14) 0.43033(9) 0.85785(15) 0.0449(6) Uani 1 1 d . . . . .
H28 H 0.174272 0.419860 0.889789 0.054 Uiso 1 1 calc R U . . .
C29 C 0.11677(15) 0.39318(10) 0.82993(17) 0.0501(7) Uani 1 1 d . . . . .
C30 C 0.07366(17) 0.37056(11) 0.86861(19) 0.0575(8) Uani 1 1 d . . . . .
H30 H 0.062167 0.345311 0.849895 0.069 Uiso 1 1 calc R U . . .
C31 C 0.04736(17) 0.38394(12) 0.9332(2) 0.0611(8) Uani 1 1 d . . . . .
C32 C 0.06491(16) 0.42009(12) 0.96091(19) 0.0589(8) Uani 1 1 d . . . . .
H32 H 0.046664 0.429404 1.005075 0.071 Uiso 1 1 calc R U . . .
C33 C 0.10908(15) 0.44378(10) 0.92587(17) 0.0500(7) Uani 1 1 d . . . . .
C34 C 0.14417(18) 0.37763(11) 0.75799(19) 0.0574(7) Uani 1 1 d . . . . .
H34 H 0.187185 0.391589 0.753656 0.069 Uiso 1 1 calc R U . . .
C35 C 0.0958(2) 0.38688(16) 0.6852(2) 0.0824(13) Uani 1 1 d . . . . .
H35A H 0.052634 0.374017 0.688047 0.124 Uiso 1 1 calc R U . . .
H35B H 0.114820 0.377666 0.639502 0.124 Uiso 1 1 calc R U . . .
H35C H 0.088822 0.414894 0.681391 0.124 Uiso 1 1 calc R U . . .
C36 C 0.1600(2) 0.33475(11) 0.7617(2) 0.0692(9) Uani 1 1 d . . . . .
H36A H 0.188114 0.328878 0.810648 0.104 Uiso 1 1 calc R U . . .
H36B H 0.184085 0.327663 0.718281 0.104 Uiso 1 1 calc R U . . .
H36C H 0.118009 0.320000 0.758565 0.104 Uiso 1 1 calc R U . . .
C37 C 0.0003(2) 0.35920(16) 0.9764(3) 0.0840(12) Uani 1 1 d . . . . .
H37 H -0.034886 0.377827 0.988874 0.101 Uiso 1 1 calc R U . . .
C38 C -0.0361(4) 0.3308(2) 0.9316(4) 0.137(3) Uani 1 1 d . . . . .
H38A H -0.057900 0.342303 0.883348 0.206 Uiso 1 1 calc R U . . .
H38B H -0.070351 0.319829 0.960546 0.206 Uiso 1 1 calc R U . . .
H38C H -0.005426 0.310227 0.919451 0.206 Uiso 1 1 calc R U . . .
C39 C 0.0365(3) 0.34732(17) 1.0557(3) 0.0964(15) Uani 1 1 d . . . . .
H39A H 0.006627 0.331144 1.082337 0.145 Uiso 1 1 calc R U . . .
H39B H 0.048907 0.370501 1.086632 0.145 Uiso 1 1 calc R U . . .
H39C H 0.077168 0.332709 1.048804 0.145 Uiso 1 1 calc R U . . .
C40 C 0.13020(17) 0.48245(11) 0.96168(18) 0.0579(8) Uani 1 1 d . . . . .
H40 H 0.172832 0.490109 0.941696 0.070 Uiso 1 1 calc R U . . .
C41 C 0.0787(2) 0.51401(13) 0.9380(2) 0.0743(10) Uani 1 1 d . . . . .
H41A H 0.074732 0.517947 0.881854 0.111 Uiso 1 1 calc R U . . .
H41B H 0.093163 0.538136 0.964597 0.111 Uiso 1 1 calc R U . . .
H41C H 0.034932 0.506248 0.952302 0.111 Uiso 1 1 calc R U . . .
C42 C 0.1456(2) 0.47990(14) 1.0507(2) 0.0712(10) Uani 1 1 d . . . . .
H42A H 0.104912 0.472007 1.072247 0.107 Uiso 1 1 calc R U . . .
H42B H 0.160370 0.505232 1.071613 0.107 Uiso 1 1 calc R U . . .
H42C H 0.181222 0.460826 1.064762 0.107 Uiso 1 1 calc R U . . .
C43 C 0.51883(14) 0.42678(8) 0.82346(15) 0.0394(5) Uani 1 1 d . . . . .
C44 C 0.53107(14) 0.42216(8) 0.74651(16) 0.0417(6) Uani 1 1 d . . . . .
H44 H 0.506289 0.437117 0.706823 0.050 Uiso 1 1 calc R U . . .
C45 C 0.57889(16) 0.39605(9) 0.72751(16) 0.0473(7) Uani 1 1 d D . . . .
C46 C 0.61421(16) 0.37408(9) 0.78680(17) 0.0484(7) Uani 1 1 d . . . . .
H46 H 0.646830 0.356013 0.774367 0.058 Uiso 1 1 calc R U . . .
C47 C 0.60279(15) 0.37800(9) 0.86374(16) 0.0442(6) Uani 1 1 d . . . . .
C48 C 0.55543(14) 0.40472(8) 0.88132(15) 0.0413(6) Uani 1 1 d . . . . .
H48 H 0.547832 0.408023 0.933643 0.050 Uiso 1 1 calc R U . . .
C49 C 0.5924(5) 0.3898(3) 0.6450(4) 0.0477(11) Uani 0.656(5) 1 d D . P B 1
C50 C 0.5609(4) 0.3602(2) 0.5958(4) 0.0543(13) Uani 0.656(5) 1 d . . P B 1
C51 C 0.5791(3) 0.35494(19) 0.5229(3) 0.0562(12) Uani 0.656(5) 1 d . . P B 1
H51 H 0.557414 0.335277 0.490754 0.067 Uiso 0.656(5) 1 calc R U P B 1
C52 C 0.6281(3) 0.3774(2) 0.4947(3) 0.0583(12) Uani 0.656(5) 1 d . . P B 1
C53 C 0.6591(4) 0.4067(2) 0.5428(4) 0.0590(13) Uani 0.656(5) 1 d . . P B 1
H53 H 0.692867 0.422288 0.524657 0.071 Uiso 0.656(5) 1 calc R U P B 1
C54 C 0.6412(5) 0.4135(2) 0.6171(5) 0.0529(12) Uani 0.656(5) 1 d . . P B 1
C55 C 0.5069(4) 0.3336(2) 0.6255(6) 0.0766(15) Uani 0.656(5) 1 d D . P B 1
H55 H 0.490078 0.344681 0.672352 0.092 Uiso 0.656(5) 1 calc R U P B 1
C56 C 0.4501(5) 0.3279(3) 0.5593(5) 0.112(2) Uani 0.656(5) 1 d D . P B 1
H56A H 0.423604 0.351744 0.551600 0.168 Uiso 0.656(5) 1 calc R U P B 1
H56B H 0.421046 0.306697 0.572005 0.168 Uiso 0.656(5) 1 calc R U P B 1
H56C H 0.469029 0.321661 0.511679 0.168 Uiso 0.656(5) 1 calc R U P B 1
C57 C 0.5435(7) 0.2938(2) 0.6439(7) 0.125(3) Uani 0.656(5) 1 d D . P B 1
H57A H 0.525266 0.274542 0.605457 0.187 Uiso 0.656(5) 1 calc R U P B 1
H57B H 0.536170 0.285136 0.695691 0.187 Uiso 0.656(5) 1 calc R U P B 1
H57C H 0.591796 0.296919 0.641889 0.187 Uiso 0.656(5) 1 calc R U P B 1
C58 C 0.6454(4) 0.3692(2) 0.4124(4) 0.0802(16) Uani 0.656(5) 1 d D . P B 1
H58 H 0.601691 0.365256 0.378507 0.096 Uiso 0.656(5) 1 calc R U P B 1
C59 C 0.6798(5) 0.4040(2) 0.3792(4) 0.0892(19) Uani 0.656(5) 1 d D . P B 1
H59A H 0.725702 0.406552 0.405850 0.134 Uiso 0.656(5) 1 calc R U P B 1
H59B H 0.654353 0.427548 0.386862 0.134 Uiso 0.656(5) 1 calc R U P B 1
H59C H 0.681192 0.400008 0.323702 0.134 Uiso 0.656(5) 1 calc R U P B 1
C60 C 0.6855(7) 0.3324(3) 0.4079(6) 0.106(4) Uani 0.656(5) 1 d D . P B 1
H60A H 0.731292 0.336308 0.434199 0.159 Uiso 0.656(5) 1 calc R U P B 1
H60B H 0.687299 0.325786 0.353520 0.159 Uiso 0.656(5) 1 calc R U P B 1
H60C H 0.663974 0.311369 0.433187 0.159 Uiso 0.656(5) 1 calc R U P B 1
C61 C 0.6746(4) 0.4464(2) 0.6661(5) 0.0619(14) Uani 0.656(5) 1 d D . P B 1
H61 H 0.658867 0.445181 0.718206 0.074 Uiso 0.656(5) 1 calc R U P B 1
C62 C 0.6567(8) 0.4863(3) 0.6316(7) 0.0681(16) Uani 0.656(5) 1 d D . P B 1
H62A H 0.667614 0.487327 0.578429 0.102 Uiso 0.656(5) 1 calc R U P B 1
H62B H 0.682526 0.506121 0.662910 0.102 Uiso 0.656(5) 1 calc R U P B 1
H62C H 0.608531 0.491059 0.631514 0.102 Uiso 0.656(5) 1 calc R U P B 1
C63 C 0.7512(4) 0.4411(3) 0.6774(5) 0.090(2) Uani 0.656(5) 1 d D . P B 1
H63A H 0.762435 0.415610 0.699909 0.135 Uiso 0.656(5) 1 calc R U P B 1
H63B H 0.771946 0.461220 0.712344 0.135 Uiso 0.656(5) 1 calc R U P B 1
H63C H 0.768047 0.443189 0.627233 0.135 Uiso 0.656(5) 1 calc R U P B 1
C49D C 0.6034(11) 0.3953(7) 0.6489(8) 0.0477(11) Uani 0.344(5) 1 d D . P B 2
C50D C 0.5837(8) 0.3643(5) 0.6075(8) 0.0543(13) Uani 0.344(5) 1 d . . P B 2
C51D C 0.6106(7) 0.3587(4) 0.5346(7) 0.0562(12) Uani 0.344(5) 1 d . . P B 2
H51D H 0.598185 0.336714 0.503381 0.067 Uiso 0.344(5) 1 calc R U P B 2
C52D C 0.6540(7) 0.3855(5) 0.5117(7) 0.0583(12) Uani 0.344(5) 1 d . . P B 2
C53D C 0.6697(8) 0.4183(5) 0.5566(8) 0.0590(13) Uani 0.344(5) 1 d . . P B 2
H53D H 0.697596 0.437475 0.538242 0.071 Uiso 0.344(5) 1 calc R U P B 2
C54D C 0.6465(10) 0.4240(5) 0.6267(10) 0.0529(12) Uani 0.344(5) 1 d . . P B 2
C55D C 0.5240(8) 0.3367(4) 0.6205(12) 0.0766(15) Uani 0.344(5) 1 d D . P B 2
H55D H 0.527893 0.336615 0.678321 0.092 Uiso 0.344(5) 1 calc R U P B 2
C56D C 0.4486(9) 0.3512(5) 0.5987(11) 0.112(2) Uani 0.344(5) 1 d D . P B 2
H56D H 0.442982 0.376227 0.623372 0.168 Uiso 0.344(5) 1 calc R U P B 2
H56E H 0.417770 0.332305 0.617037 0.168 Uiso 0.344(5) 1 calc R U P B 2
H56F H 0.438517 0.353883 0.542381 0.168 Uiso 0.344(5) 1 calc R U P B 2
C57D C 0.5197(14) 0.2926(4) 0.6033(14) 0.125(3) Uani 0.344(5) 1 d D . P B 2
H57D H 0.495746 0.288389 0.551207 0.187 Uiso 0.344(5) 1 calc R U P B 2
H57E H 0.495398 0.279807 0.641467 0.187 Uiso 0.344(5) 1 calc R U P B 2
H57F H 0.565159 0.281867 0.606306 0.187 Uiso 0.344(5) 1 calc R U P B 2
C58D C 0.6859(8) 0.3783(4) 0.4357(6) 0.0802(16) Uani 0.344(5) 1 d D . P B 2
H58D H 0.726940 0.394935 0.440176 0.096 Uiso 0.344(5) 1 calc R U P B 2
C59D C 0.6456(9) 0.3900(5) 0.3633(7) 0.0892(19) Uani 0.344(5) 1 d D . P B 2
H59D H 0.671118 0.385323 0.319851 0.134 Uiso 0.344(5) 1 calc R U P B 2
H59E H 0.634922 0.417613 0.365643 0.134 Uiso 0.344(5) 1 calc R U P B 2
H59F H 0.603821 0.375018 0.355799 0.134 Uiso 0.344(5) 1 calc R U P B 2
C60D C 0.7117(15) 0.3368(6) 0.4319(13) 0.106(4) Uani 0.344(5) 1 d D . P B 2
H60D H 0.679658 0.319014 0.451131 0.159 Uiso 0.344(5) 1 calc R U P B 2
H60E H 0.755451 0.334554 0.463987 0.159 Uiso 0.344(5) 1 calc R U P B 2
H60F H 0.716559 0.330288 0.378128 0.159 Uiso 0.344(5) 1 calc R U P B 2
C61D C 0.6685(9) 0.4604(5) 0.6723(10) 0.0619(14) Uani 0.344(5) 1 d . . P B 2
H61D H 0.639153 0.462923 0.714333 0.074 Uiso 0.344(5) 1 calc R U P B 2
C62D C 0.6565(16) 0.4952(7) 0.6219(14) 0.0681(16) Uani 0.344(5) 1 d . . P B 2
H62D H 0.681505 0.492695 0.577420 0.102 Uiso 0.344(5) 1 calc R U P B 2
H62E H 0.671828 0.518371 0.651622 0.102 Uiso 0.344(5) 1 calc R U P B 2
H62F H 0.608372 0.497545 0.603563 0.102 Uiso 0.344(5) 1 calc R U P B 2
C63D C 0.7407(7) 0.4559(6) 0.7116(10) 0.090(2) Uani 0.344(5) 1 d . . P B 2
H63D H 0.747579 0.429537 0.731461 0.135 Uiso 0.344(5) 1 calc R U P B 2
H63E H 0.749098 0.474347 0.754531 0.135 Uiso 0.344(5) 1 calc R U P B 2
H63F H 0.771918 0.461067 0.673864 0.135 Uiso 0.344(5) 1 calc R U P B 2
C64 C 0.64263(16) 0.35286(9) 0.92313(15) 0.0451(6) Uani 1 1 d . . . . .
C65 C 0.61627(18) 0.31719(10) 0.94366(18) 0.0526(7) Uani 1 1 d . . . . .
C66 C 0.65776(19) 0.29225(10) 0.99138(19) 0.0578(8) Uani 1 1 d . . . . .
H66 H 0.640191 0.268012 1.004764 0.069 Uiso 1 1 calc R U . . .
C67 C 0.72343(19) 0.30140(10) 1.01997(19) 0.0581(7) Uani 1 1 d . . . . .
C68 C 0.74735(19) 0.33722(10) 1.00134(18) 0.0580(8) Uani 1 1 d . . . . .
H68 H 0.791852 0.344371 1.021893 0.070 Uiso 1 1 calc R U . . .
C69 C 0.70845(18) 0.36319(10) 0.95344(17) 0.0520(7) Uani 1 1 d . . . . .
C70 C 0.5456(2) 0.30539(11) 0.9141(2) 0.0653(8) Uani 1 1 d D . . . .
H70 H 0.523372 0.329375 0.891181 0.078 Uiso 0.510(14) 1 calc R U P C 1
H70D H 0.526950 0.323983 0.872844 0.078 Uiso 0.490(14) 1 calc R U P C 2
C71 C 0.5070(13) 0.2949(6) 0.9842(11) 0.075(3) Uani 0.510(14) 1 d D . P C 1
H71A H 0.525869 0.271094 1.008815 0.113 Uiso 0.510(14) 1 calc R U P C 1
H71B H 0.459259 0.290896 0.965440 0.113 Uiso 0.510(14) 1 calc R U P C 1
H71C H 0.511773 0.315995 1.021960 0.113 Uiso 0.510(14) 1 calc R U P C 1
C72 C 0.5399(7) 0.2775(4) 0.8513(7) 0.080(2) Uani 0.510(14) 1 d D . P C 1
H72A H 0.568765 0.285387 0.812790 0.121 Uiso 0.510(14) 1 calc R U P C 1
H72B H 0.493097 0.276191 0.826837 0.121 Uiso 0.510(14) 1 calc R U P C 1
H72C H 0.554037 0.251940 0.871816 0.121 Uiso 0.510(14) 1 calc R U P C 1
C71D C 0.4998(13) 0.3049(6) 0.9769(12) 0.075(3) Uani 0.490(14) 1 d D . P C 2
H71D H 0.523483 0.293126 1.023866 0.113 Uiso 0.490(14) 1 calc R U P C 2
H71E H 0.459323 0.289901 0.959115 0.113 Uiso 0.490(14) 1 calc R U P C 2
H71F H 0.487083 0.331485 0.988174 0.113 Uiso 0.490(14) 1 calc R U P C 2
C72D C 0.5428(7) 0.2627(3) 0.8781(8) 0.080(2) Uani 0.490(14) 1 d D . P C 2
H72D H 0.579973 0.259349 0.847402 0.121 Uiso 0.490(14) 1 calc R U P C 2
H72E H 0.499918 0.259123 0.844781 0.121 Uiso 0.490(14) 1 calc R U P C 2
H72F H 0.546649 0.243654 0.920029 0.121 Uiso 0.490(14) 1 calc R U P C 2
C73 C 0.7677(2) 0.27216(12) 1.0681(3) 0.0827(12) Uani 1 1 d D . . . .
H73 H 0.742882 0.254077 1.099105 0.099 Uiso 0.494(17) 1 calc R U P D 1
H73D H 0.737853 0.250850 1.082236 0.099 Uiso 0.506(17) 1 calc R U P D 2
C74 C 0.8330(8) 0.2884(4) 1.1115(11) 0.113(3) Uani 0.494(17) 1 d D . P D 1
H74A H 0.863431 0.295698 1.074196 0.170 Uiso 0.494(17) 1 calc R U P D 1
H74B H 0.854552 0.268771 1.146913 0.170 Uiso 0.494(17) 1 calc R U P D 1
H74C H 0.822854 0.311298 1.141172 0.170 Uiso 0.494(17) 1 calc R U P D 1
C75 C 0.8083(9) 0.2516(8) 1.0065(10) 0.102(3) Uani 0.494(17) 1 d D . P D 1
H75A H 0.835090 0.230309 1.031640 0.153 Uiso 0.494(17) 1 calc R U P D 1
H75B H 0.838134 0.270410 0.986378 0.153 Uiso 0.494(17) 1 calc R U P D 1
H75C H 0.776550 0.241395 0.963744 0.153 Uiso 0.494(17) 1 calc R U P D 1
C74D C 0.8033(9) 0.2886(4) 1.1422(8) 0.113(3) Uani 0.506(17) 1 d D . P D 2
H74D H 0.844865 0.274178 1.157629 0.170 Uiso 0.506(17) 1 calc R U P D 2
H74E H 0.774057 0.286642 1.182978 0.170 Uiso 0.506(17) 1 calc R U P D 2
H74F H 0.814060 0.315877 1.134328 0.170 Uiso 0.506(17) 1 calc R U P D 2
C75D C 0.8229(8) 0.2540(7) 1.0302(10) 0.102(3) Uani 0.506(17) 1 d D . P D 2
H75D H 0.804046 0.242839 0.980400 0.153 Uiso 0.506(17) 1 calc R U P D 2
H75E H 0.844520 0.233672 1.063805 0.153 Uiso 0.506(17) 1 calc R U P D 2
H75F H 0.856215 0.273778 1.021719 0.153 Uiso 0.506(17) 1 calc R U P D 2
C76 C 0.7377(2) 0.40264(11) 0.9365(2) 0.0638(8) Uani 1 1 d D . . . .
H76 H 0.711468 0.412638 0.887715 0.077 Uiso 0.615(7) 1 calc R U P E 1
H76D H 0.695951 0.416964 0.915354 0.077 Uiso 0.385(7) 1 calc R U P E 2
C77 C 0.7307(4) 0.4307(2) 0.9977(4) 0.0636(15) Uani 0.615(7) 1 d D . P E 1
H77A H 0.682924 0.435450 1.000474 0.095 Uiso 0.615(7) 1 calc R U P E 1
H77B H 0.752638 0.454975 0.986362 0.095 Uiso 0.615(7) 1 calc R U P E 1
H77C H 0.751979 0.420465 1.047479 0.095 Uiso 0.615(7) 1 calc R U P E 1
C78 C 0.8134(4) 0.3988(2) 0.9217(5) 0.0837(16) Uani 0.615(7) 1 d D . P E 1
H78A H 0.829699 0.424001 0.906221 0.126 Uiso 0.615(7) 1 calc R U P E 1
H78B H 0.816721 0.379935 0.880484 0.126 Uiso 0.615(7) 1 calc R U P E 1
H78C H 0.840823 0.390213 0.969385 0.126 Uiso 0.615(7) 1 calc R U P E 1
C77D C 0.7588(7) 0.4251(4) 1.0139(6) 0.0636(15) Uani 0.385(7) 1 d D . P E 2
H77D H 0.802350 0.415484 1.038563 0.095 Uiso 0.385(7) 1 calc R U P E 2
H77E H 0.724839 0.421240 1.048844 0.095 Uiso 0.385(7) 1 calc R U P E 2
H77F H 0.762490 0.452780 1.002796 0.095 Uiso 0.385(7) 1 calc R U P E 2
C78D C 0.7755(7) 0.4064(4) 0.8761(7) 0.0837(16) Uani 0.385(7) 1 d D . P E 2
H78D H 0.816084 0.390451 0.886484 0.126 Uiso 0.385(7) 1 calc R U P E 2
H78E H 0.788323 0.433519 0.871191 0.126 Uiso 0.385(7) 1 calc R U P E 2
H78F H 0.748954 0.397827 0.827868 0.126 Uiso 0.385(7) 1 calc R U P E 2
N101 N 0.37771(13) 0.37503(8) 0.27377(13) 0.0476(6) Uani 1 1 d . . . . .
P101 P 0.43401(4) 0.39910(2) 0.23933(4) 0.04019(17) Uani 1 1 d . . . . .
P102 P 0.31249(4) 0.35131(2) 0.24060(4) 0.04283(17) Uani 1 1 d . . . . .
C101 C 0.47325(15) 0.43047(8) 0.31447(15) 0.0418(6) Uani 1 1 d . . . . .
C102 C 0.46958(17) 0.42127(9) 0.39189(16) 0.0482(7) Uani 1 1 d . . . . .
H102 H 0.443443 0.399887 0.404746 0.058 Uiso 1 1 calc R U . . .
C103 C 0.50453(18) 0.44370(10) 0.44994(17) 0.0542(7) Uani 1 1 d . . . . .
H103 H 0.502155 0.437670 0.502746 0.065 Uiso 1 1 calc R U . . .
C104 C 0.54280(18) 0.47479(10) 0.43125(18) 0.0541(7) Uani 1 1 d . . . . .
H104 H 0.566597 0.489875 0.471437 0.065 Uiso 1 1 calc R U . . .
C105 C 0.54680(17) 0.48419(9) 0.35456(18) 0.0517(7) Uani 1 1 d . . . . .
H105 H 0.573204 0.505518 0.342044 0.062 Uiso 1 1 calc R U . . .
C106 C 0.51148(16) 0.46186(9) 0.29599(16) 0.0461(6) Uani 1 1 d . . . . .
H106 H 0.513583 0.468139 0.243246 0.055 Uiso 1 1 calc R U . . .
C107 C 0.49993(16) 0.36862(8) 0.21171(15) 0.0439(6) Uani 1 1 d . . . . .
C108 C 0.55008(18) 0.38364(10) 0.17173(19) 0.0536(7) Uani 1 1 d . . . . .
H108 H 0.548733 0.410073 0.156759 0.064 Uiso 1 1 calc R U . . .
C109 C 0.6015(2) 0.36025(12) 0.1539(2) 0.0655(9) Uani 1 1 d . . . . .
H109 H 0.635093 0.370492 0.125900 0.079 Uiso 1 1 calc R U . . .
C110 C 0.6044(2) 0.32195(12) 0.1767(2) 0.0701(9) Uani 1 1 d . . . . .
H110 H 0.640174 0.305990 0.164547 0.084 Uiso 1 1 calc R U . . .
C111 C 0.5558(2) 0.30685(11) 0.2168(2) 0.0679(9) Uani 1 1 d . . . . .
H111 H 0.558115 0.280519 0.232430 0.082 Uiso 1 1 calc R U . . .
C112 C 0.50302(19) 0.32997(9) 0.23470(18) 0.0539(7) Uani 1 1 d . . . . .
H112 H 0.469412 0.319486 0.262351 0.065 Uiso 1 1 calc R U . . .
C113 C 0.40221(14) 0.42896(8) 0.15808(14) 0.0395(5) Uani 1 1 d . . . . .
C114 C 0.40636(15) 0.41772(8) 0.08168(15) 0.0409(6) Uani 1 1 d . . . . .
H114 H 0.431897 0.395600 0.071512 0.049 Uiso 1 1 calc R U . . .
C115 C 0.37300(15) 0.43901(9) 0.02067(15) 0.0447(6) Uani 1 1 d . . . . .
H115 H 0.375580 0.431471 -0.031322 0.054 Uiso 1 1 calc R U . . .
C116 C 0.33606(16) 0.47120(9) 0.03600(17) 0.0481(6) Uani 1 1 d . . . . .
H116 H 0.313001 0.485566 -0.005792 0.058 Uiso 1 1 calc R U . . .
C117 C 0.33217(16) 0.48287(9) 0.11182(17) 0.0475(6) Uani 1 1 d . . . . .
H117 H 0.307013 0.505167 0.121815 0.057 Uiso 1 1 calc R U . . .
C118 C 0.36559(15) 0.46147(8) 0.17283(16) 0.0440(6) Uani 1 1 d . . . . .
H118 H 0.363275 0.469209 0.224767 0.053 Uiso 1 1 calc R U . . .
C119 C 0.32076(17) 0.30241(9) 0.27569(17) 0.0476(6) Uani 1 1 d . . . . .
C120 C 0.3008(2) 0.27056(10) 0.2301(2) 0.0623(9) Uani 1 1 d . . . . .
H120 H 0.281186 0.274111 0.177899 0.075 Uiso 1 1 calc R U . . .
C121 C 0.3094(2) 0.23338(10) 0.2604(2) 0.0666(9) Uani 1 1 d . . . . .
H121 H 0.297980 0.211486 0.228439 0.080 Uiso 1 1 calc R U . . .
C122 C 0.3346(2) 0.22869(11) 0.3370(2) 0.0688(10) Uani 1 1 d . . . . .
H122 H 0.339581 0.203407 0.358286 0.083 Uiso 1 1 calc R U . . .
C123 C 0.3527(2) 0.26014(11) 0.3831(2) 0.0674(10) Uani 1 1 d . . . . .
H123 H 0.369330 0.256449 0.436228 0.081 Uiso 1 1 calc R U . . .
C124 C 0.34681(19) 0.29722(10) 0.35293(18) 0.0545(8) Uani 1 1 d . . . . .
H124 H 0.360460 0.318875 0.384702 0.065 Uiso 1 1 calc R U . . .
C125 C 0.23992(17) 0.37205(10) 0.27574(17) 0.0514(7) Uani 1 1 d . . . . .
C126 C 0.1804(2) 0.35139(15) 0.2717(3) 0.0846(13) Uani 1 1 d . . . . .
H126 H 0.178480 0.325494 0.253403 0.101 Uiso 1 1 calc R U . . .
C127 C 0.1238(3) 0.36843(18) 0.2943(4) 0.1037(17) Uani 1 1 d . . . . .
H127 H 0.083049 0.354168 0.291060 0.124 Uiso 1 1 calc R U . . .
C128 C 0.1257(3) 0.40524(17) 0.3212(3) 0.0959(14) Uani 1 1 d . . . . .
H128 H 0.086567 0.416534 0.337087 0.115 Uiso 1 1 calc R U . . .
C129 C 0.1840(3) 0.42620(17) 0.3253(4) 0.1041(17) Uani 1 1 d . . . . .
H129 H 0.185416 0.452102 0.343618 0.125 Uiso 1 1 calc R U . . .
C130 C 0.2413(2) 0.40926(13) 0.3026(3) 0.0796(12) Uani 1 1 d . . . . .
H130 H 0.281830 0.423715 0.305694 0.096 Uiso 1 1 calc R U . . .
C131 C 0.29450(15) 0.34985(8) 0.13679(16) 0.0436(6) Uani 1 1 d . . . . .
C132 C 0.33917(17) 0.33144(9) 0.09422(17) 0.0502(7) Uani 1 1 d . . . . .
H132 H 0.376206 0.317414 0.120057 0.060 Uiso 1 1 calc R U . . .
C133 C 0.32969(19) 0.33354(10) 0.01423(18) 0.0568(8) Uani 1 1 d . . . . .
H133 H 0.360855 0.321331 -0.014581 0.068 Uiso 1 1 calc R U . . .
C134 C 0.27548(19) 0.35315(11) -0.02408(18) 0.0596(8) Uani 1 1 d . . . . .
H134 H 0.269325 0.354371 -0.079055 0.072 Uiso 1 1 calc R U . . .
C135 C 0.23057(19) 0.37087(12) 0.01706(19) 0.0620(8) Uani 1 1 d . . . . .
H135 H 0.192808 0.383981 -0.009561 0.074 Uiso 1 1 calc R U . . .
C136 C 0.23973(18) 0.36983(10) 0.09757(18) 0.0549(7) Uani 1 1 d . . . . .
H136 H 0.208854 0.382663 0.125856 0.066 Uiso 1 1 calc R U . . .
O1R O 0.0616(8) 0.4995(3) 0.2350(5) 0.162(3) Uani 0.665(7) 1 d D . P F 1
C2R C 0.0659(8) 0.5379(4) 0.2014(7) 0.140(3) Uani 0.665(7) 1 d D . P F 1
H2R1 H 0.029657 0.542063 0.157897 0.168 Uiso 0.665(7) 1 calc R U P F 1
H2R2 H 0.110038 0.542047 0.183079 0.168 Uiso 0.665(7) 1 calc R U P F 1
C3R C 0.0574(5) 0.5632(4) 0.2682(7) 0.133(3) Uani 0.665(7) 1 d D . P F 1
H3R1 H 0.101771 0.572931 0.292042 0.159 Uiso 0.665(7) 1 calc R U P F 1
H3R2 H 0.028985 0.585724 0.250448 0.159 Uiso 0.665(7) 1 calc R U P F 1
C4R C 0.0262(4) 0.5414(3) 0.3242(5) 0.107(2) Uani 0.665(7) 1 d D . P F 1
H4R1 H -0.023226 0.544699 0.315428 0.129 Uiso 0.665(7) 1 calc R U P F 1
H4R2 H 0.042976 0.550088 0.377407 0.129 Uiso 0.665(7) 1 calc R U P F 1
C5R C 0.0444(5) 0.5010(3) 0.3133(6) 0.113(3) Uani 0.665(7) 1 d D . P F 1
H5R1 H 0.083222 0.493299 0.351307 0.136 Uiso 0.665(7) 1 calc R U P F 1
H5R2 H 0.006079 0.483613 0.318996 0.136 Uiso 0.665(7) 1 calc R U P F 1
O4RD O 0.0668(6) 0.5553(5) 0.3209(7) 0.107(2) Uani 0.335(7) 1 d D . P F 2
C5RD C 0.0705(11) 0.5147(6) 0.3119(11) 0.113(3) Uani 0.335(7) 1 d D . P F 2
H5R3 H 0.029716 0.501542 0.325152 0.136 Uiso 0.335(7) 1 calc R U P F 2
H5R4 H 0.110848 0.503671 0.343132 0.136 Uiso 0.335(7) 1 calc R U P F 2
C1RD C 0.075(3) 0.5129(8) 0.2258(13) 0.162(3) Uani 0.335(7) 1 d D . P F 2
H1R1 H 0.122280 0.508117 0.216187 0.195 Uiso 0.335(7) 1 calc R U P F 2
H1R2 H 0.046023 0.492402 0.200399 0.195 Uiso 0.335(7) 1 calc R U P F 2
C2RD C 0.0529(17) 0.5507(8) 0.1987(11) 0.140(3) Uani 0.335(7) 1 d D . P F 2
H2R3 H 0.003284 0.552356 0.193953 0.168 Uiso 0.335(7) 1 calc R U P F 2
H2R4 H 0.067180 0.555985 0.147395 0.168 Uiso 0.335(7) 1 calc R U P F 2
C3RD C 0.0844(11) 0.5791(6) 0.2575(11) 0.133(3) Uani 0.335(7) 1 d D . P F 2
H3R3 H 0.133554 0.581977 0.257437 0.159 Uiso 0.335(7) 1 calc R U P F 2
H3R4 H 0.062056 0.604663 0.254015 0.159 Uiso 0.335(7) 1 calc R U P F 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
P1 O1 1.473(3) . ?
P1 O2 1.487(3) . ?
P1 N1 1.719(2) . ?
P1 H1P 1.3213 . ?
N1 C1 1.411(3) . ?
N1 H1N 0.9020 . ?
C1 C2 1.409(4) . ?
C1 C6 1.409(4) . ?
C2 C3 1.389(4) . ?
C2 C7 1.496(4) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(4) . ?
C5 H5 0.9500 . ?
C6 C43 1.488(4) . ?
C7 C12 1.399(4) . ?
C7 C8 1.399(4) . ?
C8 C9 1.390(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(4) . ?
C9 C13 1.498(4) . ?
C10 C11 1.399(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(4) . ?
C11 C28 1.499(4) . ?
C12 H12 0.9500 . ?
C13 C18 1.397(5) . ?
C13 C14 1.404(4) . ?
C14 C15 1.397(5) . ?
C14 C19 1.511(6) . ?
C15 C16 1.355(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(6) . ?
C16 C22 1.524(5) . ?
C17 C18 1.398(5) . ?
C17 H17 0.9500 . ?
C18 C25 1.520(5) . ?
C19 C20 1.517(6) . ?
C19 C21 1.540(6) . ?
C19 19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.465(10) . ?
C22 C24 1.555(10) . ?
C22 C24D 1.572(13) . ?
C22 C23D 1.607(14) . ?
C22 H22 1.0000 . ?
C22 H22D 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23D H23D 0.9800 . ?
C23D H23E 0.9800 . ?
C23D H23F 0.9800 . ?
C24D H24D 0.9800 . ?
C24D H24E 0.9800 . ?
C24D H24F 0.9800 . ?
C25 C27 1.518(7) . ?
C25 C26 1.534(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.398(5) . ?
C28 C33 1.415(4) . ?
C28 H28 1.0000 . ?
C29 C30 1.402(4) . ?
C29 C34 1.530(5) . ?
C30 C31 1.383(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.369(5) . ?
C31 C37 1.540(5) . ?
C32 C33 1.403(4) . ?
C32 H32 0.9500 . ?
C33 C40 1.513(5) . ?
C34 C36 1.516(5) . ?
C34 C35 1.526(5) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.400(8) . ?
C37 C39 1.529(7) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.523(6) . ?
C40 C42 1.543(5) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.394(4) . ?
C43 C44 1.402(4) . ?
C44 C45 1.389(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.398(4) . ?
C45 C49 1.513(7) . ?
C45 C49D 1.514(12) . ?
C46 C47 1.395(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(4) . ?
C47 C64 1.500(4) . ?
C48 H48 0.9500 . ?
C49 C54 1.409(10) . ?
C49 C50 1.428(10) . ?
C50 C51 1.377(9) . ?
C50 C55 1.559(10) . ?
C51 C52 1.391(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.408(9) . ?
C52 C58 1.543(8) . ?
C53 C54 1.408(9) . ?
C53 H53 0.9500 . ?
C54 C61 1.525(9) . ?
C55 C56 1.524(10) . ?
C55 C57 1.573(10) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.512(9) . ?
C58 C59 1.536(10) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.529(10) . ?
C61 C63 1.533(10) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C49D C50D 1.32(2) . ?
C49D C54D 1.40(2) . ?
C50D C51D 1.455(17) . ?
C50D C55D 1.569(19) . ?
C51D C52D 1.367(19) . ?
C51D H51D 0.9500 . ?
C52D C53D 1.389(18) . ?
C52D C58D 1.563(16) . ?
C53D C54D 1.376(18) . ?
C53D H53D 0.9500 . ?
C54D C61D 1.523(18) . ?
C55D C57D 1.554(14) . ?
C55D C56D 1.593(15) . ?
C55D H55D 1.0000 . ?
C56D H56D 0.9800 . ?
C56D H56E 0.9800 . ?
C56D H56F 0.9800 . ?
C57D H57D 0.9800 . ?
C57D H57E 0.9800 . ?
C57D H57F 0.9800 . ?
C58D C59D 1.463(13) . ?
C58D C60D 1.529(15) . ?
C58D H58D 1.0000 . ?
C59D H59D 0.9800 . ?
C59D H59E 0.9800 . ?
C59D H59F 0.9800 . ?
C60D H60D 0.9800 . ?
C60D H60E 0.9800 . ?
C60D H60F 0.9800 . ?
C61D C62D 1.49(2) . ?
C61D C63D 1.53(2) . ?
C61D H61D 1.0000 . ?
C62D H62D 0.9800 . ?
C62D H62E 0.9800 . ?
C62D H62F 0.9800 . ?
C63D H63D 0.9800 . ?
C63D H63E 0.9800 . ?
C63D H63F 0.9800 . ?
C64 C69 1.402(5) . ?
C64 C65 1.407(5) . ?
C65 C66 1.395(4) . ?
C65 C70 1.500(5) . ?
C66 C67 1.383(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.382(5) . ?
C67 C73 1.523(5) . ?
C68 C69 1.394(4) . ?
C68 H68 0.9500 . ?
C69 C76 1.529(5) . ?
C70 C72 1.453(9) . ?
C70 C71D 1.516(10) . ?
C70 C71 1.570(10) . ?
C70 C72D 1.601(10) . ?
C70 H70 1.0000 . ?
C70 H70D 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C71D H71D 0.9800 . ?
C71D H71E 0.9800 . ?
C71D H71F 0.9800 . ?
C72D H72D 0.9800 . ?
C72D H72E 0.9800 . ?
C72D H72F 0.9800 . ?
C73 C75D 1.498(11) . ?
C73 C74D 1.503(11) . ?
C73 C74 1.532(11) . ?
C73 C75 1.596(11) . ?
C73 H73 1.0000 . ?
C73 H73D 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C74D H74D 0.9800 . ?
C74D H74E 0.9800 . ?
C74D H74F 0.9800 . ?
C75D H75D 0.9800 . ?
C75D H75E 0.9800 . ?
C75D H75F 0.9800 . ?
C76 C78D 1.380(10) . ?
C76 C77 1.462(7) . ?
C76 C77D 1.567(10) . ?
C76 C78 1.579(8) . ?
C76 H76 1.0000 . ?
C76 H76D 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C77D H77D 0.9800 . ?
C77D H77E 0.9800 . ?
C77D H77F 0.9800 . ?
C78D H78D 0.9800 . ?
C78D H78E 0.9800 . ?
C78D H78F 0.9800 . ?
N101 P101 1.583(3) . ?
N101 P102 1.588(3) . ?
P101 C113 1.800(3) . ?
P101 C101 1.800(3) . ?
P101 C107 1.805(3) . ?
P102 C131 1.797(3) . ?
P102 C119 1.799(3) . ?
P102 C125 1.800(3) . ?
C101 C106 1.391(4) . ?
C101 C102 1.396(4) . ?
C102 C103 1.389(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.384(5) . ?
C103 H103 0.9500 . ?
C104 C105 1.387(5) . ?
C104 H104 0.9500 . ?
C105 C106 1.396(4) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C112 1.394(4) . ?
C107 C108 1.396(4) . ?
C108 C109 1.378(5) . ?
C108 H108 0.9500 . ?
C109 C110 1.382(5) . ?
C109 H109 0.9500 . ?
C110 C111 1.376(6) . ?
C110 H110 0.9500 . ?
C111 C112 1.393(5) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 C118 1.385(4) . ?
C113 C114 1.399(4) . ?
C114 C115 1.390(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.383(5) . ?
C115 H115 0.9500 . ?
C116 C117 1.392(4) . ?
C116 H116 0.9500 . ?
C117 C118 1.393(4) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C119 C120 1.386(5) . ?
C119 C124 1.389(4) . ?
C120 C121 1.392(5) . ?
C120 H120 0.9500 . ?
C121 C122 1.372(5) . ?
C121 H121 0.9500 . ?
C122 C123 1.373(6) . ?
C122 H122 0.9500 . ?
C123 C124 1.385(5) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C125 C130 1.368(5) . ?
C125 C126 1.386(5) . ?
C126 C127 1.381(7) . ?
C126 H126 0.9500 . ?
C127 C128 1.355(7) . ?
C127 H127 0.9500 . ?
C128 C129 1.370(8) . ?
C128 H128 0.9500 . ?
C129 C130 1.392(7) . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
C131 C132 1.390(5) . ?
C131 C136 1.398(4) . ?
C132 C133 1.383(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.378(5) . ?
C133 H133 0.9500 . ?
C134 C135 1.367(5) . ?
C134 H134 0.9500 . ?
C135 C136 1.390(4) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
O1R C5R 1.450(10) . ?
O1R C2R 1.457(13) . ?
C2R C3R 1.484(12) . ?
C2R H2R1 0.9900 . ?
C2R H2R2 0.9900 . ?
C3R C4R 1.439(14) . ?
C3R H3R1 0.9900 . ?
C3R H3R2 0.9900 . ?
C4R C5R 1.465(12) . ?
C4R H4R1 0.9900 . ?
C4R H4R2 0.9900 . ?
C5R H5R1 0.9900 . ?
C5R H5R2 0.9900 . ?
O4RD C5RD 1.416(15) . ?
O4RD C3RD 1.457(15) . ?
C5RD C1RD 1.516(16) . ?
C5RD H5R3 0.9900 . ?
C5RD H5R4 0.9900 . ?
C1RD C2RD 1.44(2) . ?
C1RD H1R1 0.9900 . ?
C1RD H1R2 0.9900 . ?
C2RD C3RD 1.498(16) . ?
C2RD H2R3 0.9900 . ?
C2RD H2R4 0.9900 . ?
C3RD H3R3 0.9900 . ?
C3RD H3R4 0.9900 . ?
 
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 P1 O2 122.2(2) . . ?
O1 P1 N1 104.98(16) . . ?
O2 P1 N1 109.40(14) . . ?
O1 P1 H1P 113.9 . . ?
O2 P1 H1P 103.2 . . ?
N1 P1 H1P 101.3 . . ?
C1 N1 P1 123.47(19) . . ?
C1 N1 H1N 108.2 . . ?
P1 N1 H1N 112.3 . . ?
C2 C1 C6 119.1(2) . . ?
C2 C1 N1 120.5(2) . . ?
C6 C1 N1 120.4(2) . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 C7 118.3(2) . . ?
C1 C2 C7 121.3(2) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C43 118.8(2) . . ?
C1 C6 C43 121.9(2) . . ?
C12 C7 C8 119.2(2) . . ?
C12 C7 C2 119.3(2) . . ?
C8 C7 C2 121.2(2) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 118.6(3) . . ?
C8 C9 C13 122.2(3) . . ?
C10 C9 C13 119.1(3) . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 C28 121.7(2) . . ?
C10 C11 C28 119.0(2) . . ?
C11 C12 C7 120.7(2) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C18 C13 C14 119.6(3) . . ?
C18 C13 C9 120.9(3) . . ?
C14 C13 C9 119.5(3) . . ?
C15 C14 C13 118.8(4) . . ?
C15 C14 C19 119.3(3) . . ?
C13 C14 C19 121.9(3) . . ?
C16 C15 C14 122.6(4) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C17 118.3(4) . . ?
C15 C16 C22 118.8(4) . . ?
C17 C16 C22 122.9(5) . . ?
C16 C17 C18 121.7(4) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C17 118.9(3) . . ?
C13 C18 C25 121.5(3) . . ?
C17 C18 C25 119.6(4) . . ?
C14 C19 C20 112.4(4) . . ?
C14 C19 C21 110.3(4) . . ?
C20 C19 C21 111.9(4) . . ?
C14 C19 19 107.3 . . ?
C20 C19 19 107.3 . . ?
C21 C19 19 107.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C16 117.1(7) . . ?
C23 C22 C24 118.8(6) . . ?
C16 C22 C24 107.6(5) . . ?
C16 C22 C24D 111.9(7) . . ?
C16 C22 C23D 104.7(10) . . ?
C24D C22 C23D 97.8(12) . . ?
C23 C22 H22 103.7 . . ?
C16 C22 H22 103.7 . . ?
C24 C22 H22 103.7 . . ?
C16 C22 H22D 113.7 . . ?
C24D C22 H22D 113.7 . . ?
C23D C22 H22D 113.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23D H23D 109.5 . . ?
C22 C23D H23E 109.5 . . ?
H23D C23D H23E 109.5 . . ?
C22 C23D H23F 109.5 . . ?
H23D C23D H23F 109.5 . . ?
H23E C23D H23F 109.5 . . ?
C22 C24D H24D 109.5 . . ?
C22 C24D H24E 109.5 . . ?
H24D C24D H24E 109.5 . . ?
C22 C24D H24F 109.5 . . ?
H24D C24D H24F 109.5 . . ?
H24E C24D H24F 109.5 . . ?
C27 C25 C18 109.5(3) . . ?
C27 C25 C26 111.6(4) . . ?
C18 C25 C26 113.3(3) . . ?
C27 C25 H25 107.4 . . ?
C18 C25 H25 107.4 . . ?
C26 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 120.2(3) . . ?
C29 C28 C11 121.4(3) . . ?
C33 C28 C11 118.5(3) . . ?
C29 C28 H28 90.0 . . ?
C33 C28 H28 90.0 . . ?
C11 C28 H28 90.0 . . ?
C28 C29 C30 118.5(3) . . ?
C28 C29 C34 121.0(3) . . ?
C30 C29 C34 120.5(3) . . ?
C31 C30 C29 121.9(3) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C32 C31 C30 118.9(3) . . ?
C32 C31 C37 118.8(4) . . ?
C30 C31 C37 122.3(4) . . ?
C31 C32 C33 121.9(3) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C28 118.4(3) . . ?
C32 C33 C40 119.7(3) . . ?
C28 C33 C40 121.9(3) . . ?
C36 C34 C35 110.3(3) . . ?
C36 C34 C29 113.9(3) . . ?
C35 C34 C29 110.4(3) . . ?
C36 C34 H34 107.3 . . ?
C35 C34 H34 107.3 . . ?
C29 C34 H34 107.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 117.8(5) . . ?
C38 C37 C31 115.2(4) . . ?
C39 C37 C31 109.9(4) . . ?
C38 C37 H37 104.0 . . ?
C39 C37 H37 104.0 . . ?
C31 C37 H37 104.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C40 C41 112.2(3) . . ?
C33 C40 C42 111.8(3) . . ?
C41 C40 C42 110.7(3) . . ?
C33 C40 H40 107.3 . . ?
C41 C40 H40 107.3 . . ?
C42 C40 H40 107.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 119.1(3) . . ?
C48 C43 C6 120.7(2) . . ?
C44 C43 C6 120.1(2) . . ?
C45 C44 C43 120.9(2) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 118.5(3) . . ?
C44 C45 C49 122.3(6) . . ?
C46 C45 C49 119.2(6) . . ?
C44 C45 C49D 122.9(10) . . ?
C46 C45 C49D 117.7(10) . . ?
C47 C46 C45 121.7(3) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C48 C47 C46 118.6(3) . . ?
C48 C47 C64 123.5(3) . . ?
C46 C47 C64 117.8(3) . . ?
C47 C48 C43 121.1(3) . . ?
C47 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?
C54 C49 C50 118.9(6) . . ?
C54 C49 C45 117.5(6) . . ?
C50 C49 C45 123.5(6) . . ?
C51 C50 C49 119.8(6) . . ?
C51 C50 C55 120.5(6) . . ?
C49 C50 C55 119.8(6) . . ?
C50 C51 C52 122.5(6) . . ?
C50 C51 H51 118.7 . . ?
C52 C51 H51 118.7 . . ?
C51 C52 C53 118.0(5) . . ?
C51 C52 C58 118.7(6) . . ?
C53 C52 C58 123.3(7) . . ?
C54 C53 C52 121.3(7) . . ?
C54 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
C53 C54 C49 119.5(6) . . ?
C53 C54 C61 119.4(7) . . ?
C49 C54 C61 121.1(6) . . ?
C56 C55 C50 108.0(7) . . ?
C56 C55 C57 108.9(8) . . ?
C50 C55 C57 105.0(8) . . ?
C56 C55 H55 111.6 . . ?
C50 C55 H55 111.6 . . ?
C57 C55 H55 111.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C58 C59 111.8(8) . . ?
C60 C58 C52 112.7(6) . . ?
C59 C58 C52 111.8(6) . . ?
C60 C58 H58 106.7 . . ?
C59 C58 H58 106.7 . . ?
C52 C58 H58 106.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C54 C61 C62 113.1(7) . . ?
C54 C61 C63 110.1(6) . . ?
C62 C61 C63 109.7(8) . . ?
C54 C61 H61 107.9 . . ?
C62 C61 H61 107.9 . . ?
C63 C61 H61 107.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C50D C49D C54D 125.1(13) . . ?
C50D C49D C45 113.5(13) . . ?
C54D C49D C45 121.3(13) . . ?
C49D C50D C51D 117.6(13) . . ?
C49D C50D C55D 126.4(14) . . ?
C51D C50D C55D 115.0(12) . . ?
C52D C51D C50D 119.3(12) . . ?
C52D C51D H51D 120.4 . . ?
C50D C51D H51D 120.4 . . ?
C51D C52D C53D 119.6(12) . . ?
C51D C52D C58D 119.0(13) . . ?
C53D C52D C58D 121.4(13) . . ?
C54D C53D C52D 122.6(14) . . ?
C54D C53D H53D 118.7 . . ?
C52D C53D H53D 118.7 . . ?
C53D C54D C49D 115.7(13) . . ?
C53D C54D C61D 118.3(14) . . ?
C49D C54D C61D 126.0(13) . . ?
C57D C55D C50D 126.4(16) . . ?
C57D C55D C56D 103.6(14) . . ?
C50D C55D C56D 119.6(13) . . ?
C57D C55D H55D 100.7 . . ?
C50D C55D H55D 100.7 . . ?
C56D C55D H55D 100.7 . . ?
C55D C56D H56D 109.5 . . ?
C55D C56D H56E 109.5 . . ?
H56D C56D H56E 109.5 . . ?
C55D C56D H56F 109.5 . . ?
H56D C56D H56F 109.5 . . ?
H56E C56D H56F 109.5 . . ?
C55D C57D H57D 109.5 . . ?
C55D C57D H57E 109.5 . . ?
H57D C57D H57E 109.5 . . ?
C55D C57D H57F 109.5 . . ?
H57D C57D H57F 109.5 . . ?
H57E C57D H57F 109.5 . . ?
C59D C58D C60D 112.1(13) . . ?
C59D C58D C52D 116.4(11) . . ?
C60D C58D C52D 111.4(14) . . ?
C59D C58D H58D 105.3 . . ?
C60D C58D H58D 105.3 . . ?
C52D C58D H58D 105.3 . . ?
C58D C59D H59D 109.5 . . ?
C58D C59D H59E 109.5 . . ?
H59D C59D H59E 109.5 . . ?
C58D C59D H59F 109.5 . . ?
H59D C59D H59F 109.5 . . ?
H59E C59D H59F 109.5 . . ?
C58D C60D H60D 109.5 . . ?
C58D C60D H60E 109.5 . . ?
H60D C60D H60E 109.5 . . ?
C58D C60D H60F 109.5 . . ?
H60D C60D H60F 109.5 . . ?
H60E C60D H60F 109.5 . . ?
C62D C61D C54D 110.3(15) . . ?
C62D C61D C63D 114.5(16) . . ?
C54D C61D C63D 110.0(13) . . ?
C62D C61D H61D 107.2 . . ?
C54D C61D H61D 107.2 . . ?
C63D C61D H61D 107.2 . . ?
C61D C62D H62D 109.5 . . ?
C61D C62D H62E 109.5 . . ?
H62D C62D H62E 109.5 . . ?
C61D C62D H62F 109.5 . . ?
H62D C62D H62F 109.5 . . ?
H62E C62D H62F 109.5 . . ?
C61D C63D H63D 109.5 . . ?
C61D C63D H63E 109.5 . . ?
H63D C63D H63E 109.5 . . ?
C61D C63D H63F 109.5 . . ?
H63D C63D H63F 109.5 . . ?
H63E C63D H63F 109.5 . . ?
C69 C64 C65 119.6(3) . . ?
C69 C64 C47 120.2(3) . . ?
C65 C64 C47 120.0(3) . . ?
C66 C65 C64 118.6(3) . . ?
C66 C65 C70 120.0(3) . . ?
C64 C65 C70 121.4(3) . . ?
C67 C66 C65 122.6(3) . . ?
C67 C66 H66 118.7 . . ?
C65 C66 H66 118.7 . . ?
C68 C67 C66 117.7(3) . . ?
C68 C67 C73 122.0(4) . . ?
C66 C67 C73 120.4(4) . . ?
C67 C68 C69 122.3(3) . . ?
C67 C68 H68 118.9 . . ?
C69 C68 H68 118.9 . . ?
C68 C69 C64 119.1(3) . . ?
C68 C69 C76 119.5(3) . . ?
C64 C69 C76 121.4(3) . . ?
C72 C70 C65 114.6(6) . . ?
C65 C70 C71D 112.9(12) . . ?
C72 C70 C71 115.6(10) . . ?
C65 C70 C71 109.7(11) . . ?
C65 C70 C72D 111.6(6) . . ?
C71D C70 C72D 106.2(9) . . ?
C72 C70 H70 105.3 . . ?
C65 C70 H70 105.3 . . ?
C71 C70 H70 105.3 . . ?
C65 C70 H70D 108.6 . . ?
C71D C70 H70D 108.6 . . ?
C72D C70 H70D 108.6 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C71D H71D 109.5 . . ?
C70 C71D H71E 109.5 . . ?
H71D C71D H71E 109.5 . . ?
C70 C71D H71F 109.5 . . ?
H71D C71D H71F 109.5 . . ?
H71E C71D H71F 109.5 . . ?
C70 C72D H72D 109.5 . . ?
C70 C72D H72E 109.5 . . ?
H72D C72D H72E 109.5 . . ?
C70 C72D H72F 109.5 . . ?
H72D C72D H72F 109.5 . . ?
H72E C72D H72F 109.5 . . ?
C75D C73 C74D 104.0(8) . . ?
C75D C73 C67 116.5(9) . . ?
C74D C73 C67 113.4(6) . . ?
C67 C73 C74 115.3(7) . . ?
C67 C73 C75 103.8(9) . . ?
C74 C73 C75 91.0(9) . . ?
C67 C73 H73 114.7 . . ?
C74 C73 H73 114.7 . . ?
C75 C73 H73 114.7 . . ?
C75D C73 H73D 107.5 . . ?
C74D C73 H73D 107.5 . . ?
C67 C73 H73D 107.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C74D H74D 109.5 . . ?
C73 C74D H74E 109.5 . . ?
H74D C74D H74E 109.5 . . ?
C73 C74D H74F 109.5 . . ?
H74D C74D H74F 109.5 . . ?
H74E C74D H74F 109.5 . . ?
C73 C75D H75D 109.5 . . ?
C73 C75D H75E 109.5 . . ?
H75D C75D H75E 109.5 . . ?
C73 C75D H75F 109.5 . . ?
H75D C75D H75F 109.5 . . ?
H75E C75D H75F 109.5 . . ?
C78D C76 C69 119.6(6) . . ?
C77 C76 C69 112.1(4) . . ?
C78D C76 C77D 119.6(8) . . ?
C69 C76 C77D 110.2(6) . . ?
C77 C76 C78 111.0(5) . . ?
C69 C76 C78 111.0(4) . . ?
C77 C76 H76 107.5 . . ?
C69 C76 H76 107.5 . . ?
C78 C76 H76 107.5 . . ?
C78D C76 H76D 101.0 . . ?
C69 C76 H76D 101.0 . . ?
C77D C76 H76D 101.0 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C77D H77D 109.5 . . ?
C76 C77D H77E 109.5 . . ?
H77D C77D H77E 109.5 . . ?
C76 C77D H77F 109.5 . . ?
H77D C77D H77F 109.5 . . ?
H77E C77D H77F 109.5 . . ?
C76 C78D H78D 109.5 . . ?
C76 C78D H78E 109.5 . . ?
H78D C78D H78E 109.5 . . ?
C76 C78D H78F 109.5 . . ?
H78D C78D H78F 109.5 . . ?
H78E C78D H78F 109.5 . . ?
P101 N101 P102 136.78(16) . . ?
N101 P101 C113 113.74(13) . . ?
N101 P101 C101 107.91(13) . . ?
C113 P101 C101 107.59(13) . . ?
N101 P101 C107 112.17(14) . . ?
C113 P101 C107 108.82(13) . . ?
C101 P101 C107 106.25(13) . . ?
N101 P102 C131 115.36(13) . . ?
N101 P102 C119 109.10(14) . . ?
C131 P102 C119 108.22(14) . . ?
N101 P102 C125 109.57(15) . . ?
C131 P102 C125 106.73(15) . . ?
C119 P102 C125 107.58(15) . . ?
C106 C101 C102 120.1(3) . . ?
C106 C101 P101 120.3(2) . . ?
C102 C101 P101 119.4(2) . . ?
C103 C102 C101 119.3(3) . . ?
C103 C102 H102 120.3 . . ?
C101 C102 H102 120.3 . . ?
C104 C103 C102 120.3(3) . . ?
C104 C103 H103 119.8 . . ?
C102 C103 H103 119.8 . . ?
C103 C104 C105 120.8(3) . . ?
C103 C104 H104 119.6 . . ?
C105 C104 H104 119.6 . . ?
C104 C105 C106 119.1(3) . . ?
C104 C105 H105 120.5 . . ?
C106 C105 H105 120.5 . . ?
C101 C106 C105 120.3(3) . . ?
C101 C106 H106 119.8 . . ?
C105 C106 H106 119.8 . . ?
C112 C107 C108 119.5(3) . . ?
C112 C107 P101 119.4(3) . . ?
C108 C107 P101 121.1(2) . . ?
C109 C108 C107 120.2(3) . . ?
C109 C108 H108 119.9 . . ?
C107 C108 H108 119.9 . . ?
C108 C109 C110 120.2(4) . . ?
C108 C109 H109 119.9 . . ?
C110 C109 H109 119.9 . . ?
C111 C110 C109 120.2(4) . . ?
C111 C110 H110 119.9 . . ?
C109 C110 H110 119.9 . . ?
C110 C111 C112 120.4(3) . . ?
C110 C111 H111 119.8 . . ?
C112 C111 H111 119.8 . . ?
C111 C112 C107 119.5(3) . . ?
C111 C112 H112 120.2 . . ?
C107 C112 H112 120.2 . . ?
C118 C113 C114 120.0(2) . . ?
C118 C113 P101 117.5(2) . . ?
C114 C113 P101 121.9(2) . . ?
C115 C114 C113 119.8(3) . . ?
C115 C114 H114 120.1 . . ?
C113 C114 H114 120.1 . . ?
C116 C115 C114 119.7(3) . . ?
C116 C115 H115 120.1 . . ?
C114 C115 H115 120.1 . . ?
C115 C116 C117 120.9(3) . . ?
C115 C116 H116 119.5 . . ?
C117 C116 H116 119.5 . . ?
C116 C117 C118 119.2(3) . . ?
C116 C117 H117 120.4 . . ?
C118 C117 H117 120.4 . . ?
C113 C118 C117 120.3(3) . . ?
C113 C118 H118 119.9 . . ?
C117 C118 H118 119.9 . . ?
C120 C119 C124 119.7(3) . . ?
C120 C119 P102 123.1(2) . . ?
C124 C119 P102 117.2(2) . . ?
C119 C120 C121 120.3(3) . . ?
C119 C120 H120 119.8 . . ?
C121 C120 H120 119.8 . . ?
C122 C121 C120 119.3(4) . . ?
C122 C121 H121 120.4 . . ?
C120 C121 H121 120.4 . . ?
C121 C122 C123 120.7(3) . . ?
C121 C122 H122 119.7 . . ?
C123 C122 H122 119.7 . . ?
C122 C123 C124 120.6(3) . . ?
C122 C123 H123 119.7 . . ?
C124 C123 H123 119.7 . . ?
C123 C124 C119 119.3(3) . . ?
C123 C124 H124 120.3 . . ?
C119 C124 H124 120.3 . . ?
C130 C125 C126 118.8(4) . . ?
C130 C125 P102 120.6(3) . . ?
C126 C125 P102 120.5(3) . . ?
C127 C126 C125 120.0(5) . . ?
C127 C126 H126 120.0 . . ?
C125 C126 H126 120.0 . . ?
C128 C127 C126 120.8(5) . . ?
C128 C127 H127 119.6 . . ?
C126 C127 H127 119.6 . . ?
C127 C128 C129 120.1(5) . . ?
C127 C128 H128 120.0 . . ?
C129 C128 H128 120.0 . . ?
C128 C129 C130 119.5(5) . . ?
C128 C129 H129 120.2 . . ?
C130 C129 H129 120.2 . . ?
C125 C130 C129 120.8(5) . . ?
C125 C130 H130 119.6 . . ?
C129 C130 H130 119.6 . . ?
C132 C131 C136 119.1(3) . . ?
C132 C131 P102 119.4(2) . . ?
C136 C131 P102 121.3(2) . . ?
C133 C132 C131 120.0(3) . . ?
C133 C132 H132 120.0 . . ?
C131 C132 H132 120.0 . . ?
C134 C133 C132 120.6(3) . . ?
C134 C133 H133 119.7 . . ?
C132 C133 H133 119.7 . . ?
C135 C134 C133 120.0(3) . . ?
C135 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C134 C135 C136 120.5(3) . . ?
C134 C135 H135 119.8 . . ?
C136 C135 H135 119.8 . . ?
C135 C136 C131 119.8(3) . . ?
C135 C136 H136 120.1 . . ?
C131 C136 H136 120.1 . . ?
C5R O1R C2R 112.3(9) . . ?
O1R C2R C3R 101.8(10) . . ?
O1R C2R H2R1 111.4 . . ?
C3R C2R H2R1 111.4 . . ?
O1R C2R H2R2 111.4 . . ?
C3R C2R H2R2 111.4 . . ?
H2R1 C2R H2R2 109.3 . . ?
C4R C3R C2R 109.0(10) . . ?
C4R C3R H3R1 109.9 . . ?
C2R C3R H3R1 109.9 . . ?
C4R C3R H3R2 109.9 . . ?
C2R C3R H3R2 109.9 . . ?
H3R1 C3R H3R2 108.3 . . ?
C3R C4R C5R 106.0(7) . . ?
C3R C4R H4R1 110.5 . . ?
C5R C4R H4R1 110.5 . . ?
C3R C4R H4R2 110.5 . . ?
C5R C4R H4R2 110.5 . . ?
H4R1 C4R H4R2 108.7 . . ?
O1R C5R C4R 104.4(8) . . ?
O1R C5R H5R1 110.9 . . ?
C4R C5R H5R1 110.9 . . ?
O1R C5R H5R2 110.9 . . ?
C4R C5R H5R2 110.9 . . ?
H5R1 C5R H5R2 108.9 . . ?
C5RD O4RD C3RD 117.1(13) . . ?
O4RD C5RD C1RD 99.2(12) . . ?
O4RD C5RD H5R3 111.9 . . ?
C1RD C5RD H5R3 111.9 . . ?
O4RD C5RD H5R4 111.9 . . ?
C1RD C5RD H5R4 111.9 . . ?
H5R3 C5RD H5R4 109.6 . . ?
C2RD C1RD C5RD 103.3(14) . . ?
C2RD C1RD H1R1 111.1 . . ?
C5RD C1RD H1R1 111.1 . . ?
C2RD C1RD H1R2 111.1 . . ?
C5RD C1RD H1R2 111.1 . . ?
H1R1 C1RD H1R2 109.1 . . ?
C1RD C2RD C3RD 106.5(16) . . ?
C1RD C2RD H2R3 110.4 . . ?
C3RD C2RD H2R3 110.4 . . ?
C1RD C2RD H2R4 110.4 . . ?
C3RD C2RD H2R4 110.4 . . ?
H2R3 C2RD H2R4 108.6 . . ?
O4RD C3RD C2RD 91.4(13) . . ?
O4RD C3RD H3R3 113.4 . . ?
C2RD C3RD H3R3 113.4 . . ?
O4RD C3RD H3R4 113.4 . . ?
C2RD C3RD H3R4 113.4 . . ?
H3R3 C3RD H3R4 110.7 . . ?
 
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
O1 P1 N1 C1 144.0(3) . . . . ?
O2 P1 N1 C1 11.2(3) . . . . ?
P1 N1 C1 C2 -120.8(2) . . . . ?
P1 N1 C1 C6 59.1(3) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
N1 C1 C2 C3 179.5(2) . . . . ?
C6 C1 C2 C7 -173.7(2) . . . . ?
N1 C1 C2 C7 6.2(4) . . . . ?
C1 C2 C3 C4 -2.9(4) . . . . ?
C7 C2 C3 C4 170.5(2) . . . . ?
C2 C3 C4 C5 3.0(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C1 -3.5(4) . . . . ?
C4 C5 C6 C43 173.9(2) . . . . ?
C2 C1 C6 C5 3.6(4) . . . . ?
N1 C1 C6 C5 -176.3(2) . . . . ?
C2 C1 C6 C43 -173.8(2) . . . . ?
N1 C1 C6 C43 6.3(4) . . . . ?
C3 C2 C7 C12 -107.7(3) . . . . ?
C1 C2 C7 C12 65.7(3) . . . . ?
C3 C2 C7 C8 66.8(3) . . . . ?
C1 C2 C7 C8 -119.8(3) . . . . ?
C12 C7 C8 C9 -0.7(4) . . . . ?
C2 C7 C8 C9 -175.2(3) . . . . ?
C7 C8 C9 C10 2.0(4) . . . . ?
C7 C8 C9 C13 -178.2(3) . . . . ?
C8 C9 C10 C11 -1.1(4) . . . . ?
C13 C9 C10 C11 179.1(3) . . . . ?
C9 C10 C11 C12 -1.1(4) . . . . ?
C9 C10 C11 C28 174.9(3) . . . . ?
C10 C11 C12 C7 2.4(4) . . . . ?
C28 C11 C12 C7 -173.5(3) . . . . ?
C8 C7 C12 C11 -1.5(4) . . . . ?
C2 C7 C12 C11 173.1(2) . . . . ?
C8 C9 C13 C18 -86.0(4) . . . . ?
C10 C9 C13 C18 93.9(4) . . . . ?
C8 C9 C13 C14 94.1(4) . . . . ?
C10 C9 C13 C14 -86.0(4) . . . . ?
C18 C13 C14 C15 -0.8(6) . . . . ?
C9 C13 C14 C15 179.1(3) . . . . ?
C18 C13 C14 C19 178.8(4) . . . . ?
C9 C13 C14 C19 -1.4(5) . . . . ?
C13 C14 C15 C16 2.0(7) . . . . ?
C19 C14 C15 C16 -177.5(4) . . . . ?
C14 C15 C16 C17 -2.3(8) . . . . ?
C14 C15 C16 C22 176.9(5) . . . . ?
C15 C16 C17 C18 1.4(8) . . . . ?
C22 C16 C17 C18 -177.8(5) . . . . ?
C14 C13 C18 C17 -0.1(6) . . . . ?
C9 C13 C18 C17 -179.9(4) . . . . ?
C14 C13 C18 C25 -178.6(4) . . . . ?
C9 C13 C18 C25 1.6(5) . . . . ?
C16 C17 C18 C13 -0.2(7) . . . . ?
C16 C17 C18 C25 178.3(4) . . . . ?
C15 C14 C19 C20 -58.1(5) . . . . ?
C13 C14 C19 C20 122.3(4) . . . . ?
C15 C14 C19 C21 67.5(5) . . . . ?
C13 C14 C19 C21 -112.0(4) . . . . ?
C15 C16 C22 C23 140.1(8) . . . . ?
C17 C16 C22 C23 -40.7(10) . . . . ?
C15 C16 C22 C24 -83.0(8) . . . . ?
C17 C16 C22 C24 96.2(8) . . . . ?
C15 C16 C22 C24D -131.0(12) . . . . ?
C17 C16 C22 C24D 48.2(13) . . . . ?
C15 C16 C22 C23D 124.1(13) . . . . ?
C17 C16 C22 C23D -56.6(14) . . . . ?
C13 C18 C25 C27 101.7(5) . . . . ?
C17 C18 C25 C27 -76.8(5) . . . . ?
C13 C18 C25 C26 -133.0(4) . . . . ?
C17 C18 C25 C26 48.5(6) . . . . ?
C12 C11 C28 C29 -88.1(4) . . . . ?
C10 C11 C28 C29 96.0(4) . . . . ?
C12 C11 C28 C33 91.9(4) . . . . ?
C10 C11 C28 C33 -84.0(3) . . . . ?
C33 C28 C29 C30 3.0(4) . . . . ?
C11 C28 C29 C30 -177.0(3) . . . . ?
C33 C28 C29 C34 -178.0(3) . . . . ?
C11 C28 C29 C34 2.0(4) . . . . ?
C28 C29 C30 C31 -0.2(5) . . . . ?
C34 C29 C30 C31 -179.2(3) . . . . ?
C29 C30 C31 C32 -1.1(5) . . . . ?
C29 C30 C31 C37 -179.6(3) . . . . ?
C30 C31 C32 C33 -0.4(5) . . . . ?
C37 C31 C32 C33 178.1(3) . . . . ?
C31 C32 C33 C28 3.1(5) . . . . ?
C31 C32 C33 C40 -176.2(3) . . . . ?
C29 C28 C33 C32 -4.4(4) . . . . ?
C11 C28 C33 C32 175.6(3) . . . . ?
C29 C28 C33 C40 174.9(3) . . . . ?
C11 C28 C33 C40 -5.1(4) . . . . ?
C28 C29 C34 C36 144.4(3) . . . . ?
C30 C29 C34 C36 -36.6(4) . . . . ?
C28 C29 C34 C35 -90.9(4) . . . . ?
C30 C29 C34 C35 88.1(4) . . . . ?
C32 C31 C37 C38 155.9(5) . . . . ?
C30 C31 C37 C38 -25.6(7) . . . . ?
C32 C31 C37 C39 -68.2(6) . . . . ?
C30 C31 C37 C39 110.3(5) . . . . ?
C32 C33 C40 C41 -83.1(4) . . . . ?
C28 C33 C40 C41 97.5(4) . . . . ?
C32 C33 C40 C42 41.9(4) . . . . ?
C28 C33 C40 C42 -137.4(3) . . . . ?
C5 C6 C43 C48 60.1(4) . . . . ?
C1 C6 C43 C48 -122.5(3) . . . . ?
C5 C6 C43 C44 -117.1(3) . . . . ?
C1 C6 C43 C44 60.3(4) . . . . ?
C48 C43 C44 C45 0.0(4) . . . . ?
C6 C43 C44 C45 177.3(3) . . . . ?
C43 C44 C45 C46 0.7(5) . . . . ?
C43 C44 C45 C49 178.8(5) . . . . ?
C43 C44 C45 C49D -168.1(9) . . . . ?
C44 C45 C46 C47 -0.4(5) . . . . ?
C49 C45 C46 C47 -178.6(5) . . . . ?
C49D C45 C46 C47 168.9(9) . . . . ?
C45 C46 C47 C48 -0.5(5) . . . . ?
C45 C46 C47 C64 179.4(3) . . . . ?
C46 C47 C48 C43 1.2(5) . . . . ?
C64 C47 C48 C43 -178.7(3) . . . . ?
C44 C43 C48 C47 -1.0(4) . . . . ?
C6 C43 C48 C47 -178.2(3) . . . . ?
C44 C45 C49 C54 89.1(9) . . . . ?
C46 C45 C49 C54 -92.7(10) . . . . ?
C44 C45 C49 C50 -93.9(10) . . . . ?
C46 C45 C49 C50 84.2(10) . . . . ?
C54 C49 C50 C51 0.8(13) . . . . ?
C45 C49 C50 C51 -176.0(8) . . . . ?
C54 C49 C50 C55 179.9(8) . . . . ?
C45 C49 C50 C55 3.0(14) . . . . ?
C49 C50 C51 C52 0.5(11) . . . . ?
C55 C50 C51 C52 -178.5(6) . . . . ?
C50 C51 C52 C53 -0.9(9) . . . . ?
C50 C51 C52 C58 179.7(6) . . . . ?
C51 C52 C53 C54 -0.2(10) . . . . ?
C58 C52 C53 C54 179.2(7) . . . . ?
C52 C53 C54 C49 1.6(12) . . . . ?
C52 C53 C54 C61 -178.1(7) . . . . ?
C50 C49 C54 C53 -1.9(14) . . . . ?
C45 C49 C54 C53 175.2(9) . . . . ?
C50 C49 C54 C61 177.8(8) . . . . ?
C45 C49 C54 C61 -5.1(13) . . . . ?
C51 C50 C55 C56 -42.2(10) . . . . ?
C49 C50 C55 C56 138.8(9) . . . . ?
C51 C50 C55 C57 73.9(9) . . . . ?
C49 C50 C55 C57 -105.1(9) . . . . ?
C51 C52 C58 C60 -73.4(10) . . . . ?
C53 C52 C58 C60 107.2(9) . . . . ?
C51 C52 C58 C59 159.6(6) . . . . ?
C53 C52 C58 C59 -19.8(9) . . . . ?
C53 C54 C61 C62 65.8(11) . . . . ?
C49 C54 C61 C62 -113.9(10) . . . . ?
C53 C54 C61 C63 -57.3(10) . . . . ?
C49 C54 C61 C63 123.0(9) . . . . ?
C44 C45 C49D C50D -110.9(16) . . . . ?
C46 C45 C49D C50D 80.2(18) . . . . ?
C44 C45 C49D C54D 73(2) . . . . ?
C46 C45 C49D C54D -96(2) . . . . ?
C54D C49D C50D C51D 2(3) . . . . ?
C45 C49D C50D C51D -173.5(15) . . . . ?
C54D C49D C50D C55D -165.3(18) . . . . ?
C45 C49D C50D C55D 19(3) . . . . ?
C49D C50D C51D C52D -1(2) . . . . ?
C55D C50D C51D C52D 168.3(12) . . . . ?
C50D C51D C52D C53D -2.4(19) . . . . ?
C50D C51D C52D C58D 176.6(12) . . . . ?
C51D C52D C53D C54D 4(2) . . . . ?
C58D C52D C53D C54D -175.0(15) . . . . ?
C52D C53D C54D C49D -2(2) . . . . ?
C52D C53D C54D C61D 178.2(14) . . . . ?
C50D C49D C54D C53D -1(3) . . . . ?
C45 C49D C54D C53D 174.6(18) . . . . ?
C50D C49D C54D C61D 178.4(19) . . . . ?
C45 C49D C54D C61D -6(3) . . . . ?
C49D C50D C55D C57D -149(2) . . . . ?
C51D C50D C55D C57D 43(2) . . . . ?
C49D C50D C55D C56D 72(2) . . . . ?
C51D C50D C55D C56D -95.4(18) . . . . ?
C51D C52D C58D C59D 84.5(18) . . . . ?
C53D C52D C58D C59D -96.5(19) . . . . ?
C51D C52D C58D C60D -45.7(19) . . . . ?
C53D C52D C58D C60D 133.3(17) . . . . ?
C53D C54D C61D C62D 51(2) . . . . ?
C49D C54D C61D C62D -128(2) . . . . ?
C53D C54D C61D C63D -76.6(19) . . . . ?
C49D C54D C61D C63D 104(2) . . . . ?
C48 C47 C64 C69 -98.6(4) . . . . ?
C46 C47 C64 C69 81.5(4) . . . . ?
C48 C47 C64 C65 86.9(4) . . . . ?
C46 C47 C64 C65 -93.0(4) . . . . ?
C69 C64 C65 C66 -2.7(5) . . . . ?
C47 C64 C65 C66 171.9(3) . . . . ?
C69 C64 C65 C70 178.5(3) . . . . ?
C47 C64 C65 C70 -6.9(5) . . . . ?
C64 C65 C66 C67 0.8(5) . . . . ?
C70 C65 C66 C67 179.6(3) . . . . ?
C65 C66 C67 C68 1.6(5) . . . . ?
C65 C66 C67 C73 -176.5(4) . . . . ?
C66 C67 C68 C69 -2.1(5) . . . . ?
C73 C67 C68 C69 176.0(4) . . . . ?
C67 C68 C69 C64 0.2(5) . . . . ?
C67 C68 C69 C76 178.8(3) . . . . ?
C65 C64 C69 C68 2.2(5) . . . . ?
C47 C64 C69 C68 -172.3(3) . . . . ?
C65 C64 C69 C76 -176.4(3) . . . . ?
C47 C64 C69 C76 9.1(5) . . . . ?
C66 C65 C70 C72 -76.1(8) . . . . ?
C64 C65 C70 C72 102.6(7) . . . . ?
C66 C65 C70 C71D 71.0(9) . . . . ?
C64 C65 C70 C71D -110.3(9) . . . . ?
C66 C65 C70 C71 55.9(9) . . . . ?
C64 C65 C70 C71 -125.4(8) . . . . ?
C66 C65 C70 C72D -48.6(7) . . . . ?
C64 C65 C70 C72D 130.2(7) . . . . ?
C68 C67 C73 C75D -69.6(11) . . . . ?
C66 C67 C73 C75D 108.4(11) . . . . ?
C68 C67 C73 C74D 51.0(11) . . . . ?
C66 C67 C73 C74D -130.9(10) . . . . ?
C68 C67 C73 C74 15.2(11) . . . . ?
C66 C67 C73 C74 -166.7(10) . . . . ?
C68 C67 C73 C75 -82.5(10) . . . . ?
C66 C67 C73 C75 95.6(10) . . . . ?
C68 C69 C76 C78D 86.4(8) . . . . ?
C64 C69 C76 C78D -95.0(8) . . . . ?
C68 C69 C76 C77 -83.2(5) . . . . ?
C64 C69 C76 C77 95.3(5) . . . . ?
C68 C69 C76 C77D -58.1(7) . . . . ?
C64 C69 C76 C77D 120.5(6) . . . . ?
C68 C69 C76 C78 41.5(5) . . . . ?
C64 C69 C76 C78 -139.9(4) . . . . ?
P102 N101 P101 C113 40.9(3) . . . . ?
P102 N101 P101 C101 160.2(2) . . . . ?
P102 N101 P101 C107 -83.1(3) . . . . ?
P101 N101 P102 C131 0.3(3) . . . . ?
P101 N101 P102 C119 122.4(3) . . . . ?
P101 N101 P102 C125 -120.1(3) . . . . ?
N101 P101 C101 C106 -162.9(2) . . . . ?
C113 P101 C101 C106 -39.8(3) . . . . ?
C107 P101 C101 C106 76.6(3) . . . . ?
N101 P101 C101 C102 22.3(3) . . . . ?
C113 P101 C101 C102 145.4(2) . . . . ?
C107 P101 C101 C102 -98.2(3) . . . . ?
C106 C101 C102 C103 -0.1(5) . . . . ?
P101 C101 C102 C103 174.7(2) . . . . ?
C101 C102 C103 C104 -0.2(5) . . . . ?
C102 C103 C104 C105 0.2(5) . . . . ?
C103 C104 C105 C106 0.1(5) . . . . ?
C102 C101 C106 C105 0.5(5) . . . . ?
P101 C101 C106 C105 -174.3(2) . . . . ?
C104 C105 C106 C101 -0.5(5) . . . . ?
N101 P101 C107 C112 -11.5(3) . . . . ?
C113 P101 C107 C112 -138.2(2) . . . . ?
C101 P101 C107 C112 106.2(2) . . . . ?
N101 P101 C107 C108 172.3(2) . . . . ?
C113 P101 C107 C108 45.6(3) . . . . ?
C101 P101 C107 C108 -70.0(3) . . . . ?
C112 C107 C108 C109 1.2(5) . . . . ?
P101 C107 C108 C109 177.4(3) . . . . ?
C107 C108 C109 C110 -1.1(6) . . . . ?
C108 C109 C110 C111 0.4(6) . . . . ?
C109 C110 C111 C112 0.2(6) . . . . ?
C110 C111 C112 C107 -0.1(5) . . . . ?
C108 C107 C112 C111 -0.6(5) . . . . ?
P101 C107 C112 C111 -176.8(3) . . . . ?
N101 P101 C113 C118 72.0(3) . . . . ?
C101 P101 C113 C118 -47.5(3) . . . . ?
C107 P101 C113 C118 -162.2(2) . . . . ?
N101 P101 C113 C114 -100.0(3) . . . . ?
C101 P101 C113 C114 140.5(2) . . . . ?
C107 P101 C113 C114 25.8(3) . . . . ?
C118 C113 C114 C115 -0.8(4) . . . . ?
P101 C113 C114 C115 171.1(2) . . . . ?
C113 C114 C115 C116 0.1(4) . . . . ?
C114 C115 C116 C117 0.5(4) . . . . ?
C115 C116 C117 C118 -0.6(5) . . . . ?
C114 C113 C118 C117 0.7(4) . . . . ?
P101 C113 C118 C117 -171.5(2) . . . . ?
C116 C117 C118 C113 0.0(4) . . . . ?
N101 P102 C119 C120 -139.6(3) . . . . ?
C131 P102 C119 C120 -13.4(4) . . . . ?
C125 P102 C119 C120 101.6(3) . . . . ?
N101 P102 C119 C124 42.2(3) . . . . ?
C131 P102 C119 C124 168.4(3) . . . . ?
C125 P102 C119 C124 -76.6(3) . . . . ?
C124 C119 C120 C121 -2.7(6) . . . . ?
P102 C119 C120 C121 179.1(3) . . . . ?
C119 C120 C121 C122 3.4(6) . . . . ?
C120 C121 C122 C123 -1.5(7) . . . . ?
C121 C122 C123 C124 -1.0(7) . . . . ?
C122 C123 C124 C119 1.6(6) . . . . ?
C120 C119 C124 C123 0.2(6) . . . . ?
P102 C119 C124 C123 178.5(3) . . . . ?
N101 P102 C125 C130 20.4(4) . . . . ?
C131 P102 C125 C130 -105.2(3) . . . . ?
C119 P102 C125 C130 138.9(3) . . . . ?
N101 P102 C125 C126 -163.5(3) . . . . ?
C131 P102 C125 C126 70.9(4) . . . . ?
C119 P102 C125 C126 -45.1(4) . . . . ?
C130 C125 C126 C127 0.2(7) . . . . ?
P102 C125 C126 C127 -176.0(4) . . . . ?
C125 C126 C127 C128 -0.5(9) . . . . ?
C126 C127 C128 C129 0.7(10) . . . . ?
C127 C128 C129 C130 -0.6(10) . . . . ?
C126 C125 C130 C129 -0.1(7) . . . . ?
P102 C125 C130 C129 176.0(4) . . . . ?
C128 C129 C130 C125 0.3(9) . . . . ?
N101 P102 C131 C132 64.6(3) . . . . ?
C119 P102 C131 C132 -57.8(3) . . . . ?
C125 P102 C131 C132 -173.4(2) . . . . ?
N101 P102 C131 C136 -109.5(3) . . . . ?
C119 P102 C131 C136 128.0(3) . . . . ?
C125 P102 C131 C136 12.5(3) . . . . ?
C136 C131 C132 C133 1.0(5) . . . . ?
P102 C131 C132 C133 -173.3(2) . . . . ?
C131 C132 C133 C134 -1.2(5) . . . . ?
C132 C133 C134 C135 0.2(5) . . . . ?
C133 C134 C135 C136 1.1(6) . . . . ?
C134 C135 C136 C131 -1.3(6) . . . . ?
C132 C131 C136 C135 0.3(5) . . . . ?
P102 C131 C136 C135 174.4(3) . . . . ?
C5R O1R C2R C3R 6.0(14) . . . . ?
O1R C2R C3R C4R -20.0(13) . . . . ?
C2R C3R C4R C5R 26.7(12) . . . . ?
C2R O1R C5R C4R 9.6(14) . . . . ?
C3R C4R C5R O1R -21.7(11) . . . . ?
C3RD O4RD C5RD C1RD -14(3) . . . . ?
O4RD C5RD C1RD C2RD -17(3) . . . . ?
C5RD C1RD C2RD C3RD 42(4) . . . . ?
C5RD O4RD C3RD C2RD 37(2) . . . . ?
C1RD C2RD C3RD O4RD -46(3) . . . . ?
 
_refine_diff_density_max    1.326
_refine_diff_density_min   -0.614
_refine_diff_density_rms    0.055




