# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

 
data_exp_1917_a
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C42 H60 B N4 P' 
_chemical_formula_weight          662.72

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'
 'B'  'B'   0.0090   0.0039
 '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'
 'P'  'P'   0.2955   0.4335
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_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, -z'
 
_cell_length_a                    11.7376(3)
_cell_length_b                    19.5388(5)
_cell_length_c                    20.5479(4)
_cell_angle_alpha                 61.751(2)
_cell_angle_beta                  73.618(2)
_cell_angle_gamma                 89.605(2)
_cell_volume                      3937.71(18)
_cell_formula_units_Z             4
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     24467
_cell_measurement_theta_min       4.3510
_cell_measurement_theta_max       75.2030
 
_exptl_crystal_description        'block'
_exptl_crystal_colour             'colorless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.118          
_exptl_crystal_F_000              1440
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.200
_exptl_crystal_size_mid           0.160
_exptl_crystal_size_min           0.060
_shelx_estimated_absorpt_T_min    0.847
_shelx_estimated_absorpt_T_max    0.950
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
   0   13    5 0.0787
   5    8    4 0.0907
   7   -5   -2 0.0710
   0  -13   -5 0.0661
  -5   -9   -4 0.0743
  -7    5    2 0.0925
   4   11    9 0.1042
  -1    1  -11 0.0338
  -4  -11   -9 0.1032
   1   -2   10 0.0239
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0867 12.6356  5.2807  0.0393 -0.5113  0.8585
 5.4126  8.3795  3.9489 -0.0251  0.2967  0.9547
 6.7039 -5.3457 -1.6894 -0.0790  0.9912  0.1064
-0.1219 -12.6287 -5.2949 -0.0374  0.4868 -0.8727
-5.1673 -8.8256 -4.1155  0.0215 -0.2505 -0.9679
-6.7294  5.2471  1.6460  0.0790 -0.9902 -0.1150
 4.1395 10.5989  8.5288  0.3210  0.0238  0.9468
-1.1128  1.4861 -10.7533 -0.9692 -0.0776  0.2339
-4.1536 -10.5468 -8.7297 -0.3401 -0.0253 -0.9401
 0.9771 -1.8445 10.4950  0.9609  0.0769 -0.2661
_exptl_absorpt_coefficient_mu                       0.856
_exptl_absorpt_correction_T_min                     0.690
_exptl_absorpt_correction_T_max                     1.000
_exptl_absorpt_correction_type            gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.55a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type   'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             73885
_diffrn_reflns_av_unetI/netI      0.0385
_diffrn_reflns_av_R_equivalents   0.0602
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_theta_min          2.573
_diffrn_reflns_theta_max          75.815
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.979
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.979
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.979
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              16062
_reflns_number_gt                 12195
_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.
 
 _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 1.171.40.55a (Rigaku OD, 2019)'
_computing_cell_refinement        'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
_computing_data_reduction         'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
_computing_structure_solution     'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1120P)²+1.4081P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          16062
_refine_ls_number_parameters      905
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0880
_refine_ls_R_factor_gt            0.0695
_refine_ls_wR_factor_ref          0.2094
_refine_ls_wR_factor_gt           0.1907
_refine_ls_goodness_of_fit_ref    1.048
_refine_ls_restrained_S_all       1.048
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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
P001 P 0.59495(5) 0.95081(3) 0.77049(3) 0.03623(14) Uani 1 1 d . . . . .
C1 C 0.7061(2) 0.42732(13) 0.63736(13) 0.0407(5) Uani 1 1 d . . . . .
B1 B 0.6642(2) 0.33309(15) 0.67142(14) 0.0394(5) Uani 1 1 d . . . . .
P002 P 0.12034(5) 0.44132(3) 0.77567(3) 0.04044(15) Uani 1 1 d . . . . .
H1 H 0.0880(19) 0.4048(13) 0.8511(13) 0.032(5) Uiso 1 1 d . . . . .
C2 C 0.5633(2) 0.32309(14) 0.63342(13) 0.0408(5) Uani 1 1 d . . . . .
N003 N 0.66939(18) 1.02583(11) 0.76576(11) 0.0452(4) Uani 1 1 d . . . . .
C3 C 0.7828(2) 0.29585(13) 0.64300(13) 0.0403(5) Uani 1 1 d . . . . .
N004 N 0.66657(18) 1.00641(12) 0.65424(11) 0.0445(4) Uani 1 1 d . . . . .
H2 H 0.547(2) 0.9127(13) 0.8463(13) 0.034(6) Uiso 1 1 d . . . . .
C4 C 0.5283(2) 0.38548(15) 0.57629(13) 0.0462(5) Uani 1 1 d . . . . .
H4 H 0.563088 0.437464 0.558538 0.055 Uiso 1 1 calc R U . . .
N005 N 0.66477(18) 0.87730(11) 0.76897(11) 0.0443(4) Uani 1 1 d . . . . .
C5 C 0.0404(2) 0.81889(14) 0.64632(12) 0.0408(5) Uani 1 1 d . . . . .
N006 N -0.01391(18) 0.46373(14) 0.77009(11) 0.0503(5) Uani 1 1 d . . . . .
C6 C 0.8085(2) 0.47179(14) 0.57451(13) 0.0441(5) Uani 1 1 d . . . . .
H6 H 0.859081 0.446250 0.550783 0.053 Uiso 1 1 calc R U . . .
N007 N 0.46239(18) 0.95919(13) 0.75547(12) 0.0483(5) Uani 1 1 d . . . . .
N008 N 0.1728(2) 0.49495(14) 0.66024(11) 0.0565(6) Uani 1 1 d . . . . .
N009 N 0.2206(2) 0.50755(15) 0.76549(13) 0.0651(7) Uani 1 1 d . . . . .
N00B N 0.1642(2) 0.36234(14) 0.77185(12) 0.0604(6) Uani 1 1 d . . . . .
C00H C 0.5095(2) 0.24813(15) 0.65465(15) 0.0475(5) Uani 1 1 d . . . . .
H00H H 0.533596 0.203150 0.690880 0.057 Uiso 1 1 calc R U . . .
C00I C 0.0224(2) 0.87725(15) 0.57860(13) 0.0458(5) Uani 1 1 d . . . . .
H00I H 0.069594 0.927589 0.552362 0.055 Uiso 1 1 calc R U . . .
C00J C 0.2681(2) 0.80264(13) 0.64250(13) 0.0425(5) Uani 1 1 d . . . . .
C00K C 0.6104(2) 0.28927(13) 0.76770(13) 0.0414(5) Uani 1 1 d . . . . .
C00L C 0.1791(2) 0.92610(14) 0.64879(14) 0.0456(5) Uani 1 1 d . . . . .
C00M C 0.8118(2) 0.29518(14) 0.57232(13) 0.0458(5) Uani 1 1 d . . . . .
H00M H 0.758681 0.313601 0.542320 0.055 Uiso 1 1 calc R U . . .
C00N C 0.8399(2) 0.55209(15) 0.54487(14) 0.0504(6) Uani 1 1 d . . . . .
H00N H 0.910178 0.580027 0.501561 0.061 Uiso 1 1 calc R U . . .
C00O C 0.8645(2) 0.26615(16) 0.68416(16) 0.0515(6) Uani 1 1 d . . . . .
H00O H 0.849299 0.264126 0.733008 0.062 Uiso 1 1 calc R U . . .
C00P C 0.0986(2) 0.77910(14) 0.77583(13) 0.0429(5) Uani 1 1 d . . . . .
C00Q C 0.6561(2) 0.80332(14) 0.83997(15) 0.0498(6) Uani 1 1 d . . . . .
H00A H 0.620441 0.810981 0.885402 0.060 Uiso 1 1 calc R U . . .
H00B H 0.738380 0.791449 0.839517 0.060 Uiso 1 1 calc R U . . .
C00R C 0.9142(2) 0.26898(15) 0.54392(15) 0.0522(6) Uani 1 1 d . . . . .
H00R H 0.930199 0.270579 0.495209 0.063 Uiso 1 1 calc R U . . .
C00S C -0.0333(2) 0.74679(15) 0.68163(15) 0.0520(6) Uani 1 1 d . . . . .
H00S H -0.024612 0.704856 0.727939 0.062 Uiso 1 1 calc R U . . .
C00T C 0.2803(2) 0.78121(14) 0.58525(13) 0.0467(5) Uani 1 1 d . . . . .
H00T H 0.213275 0.780418 0.568195 0.056 Uiso 1 1 calc R U . . .
C00U C -0.0620(2) 0.86500(16) 0.54765(14) 0.0510(6) Uani 1 1 d . . . . .
H00U H -0.070375 0.906374 0.500928 0.061 Uiso 1 1 calc R U . . .
C00V C 0.1654(2) 0.28908(15) 0.84077(15) 0.0516(6) Uani 1 1 d . . . . .
H00C H 0.143364 0.297741 0.886206 0.062 Uiso 1 1 calc R U . . .
H00D H 0.248405 0.276550 0.832949 0.062 Uiso 1 1 calc R U . . .
C00W C 0.4233(2) 0.23711(17) 0.62509(17) 0.0549(6) Uani 1 1 d . . . . .
H00W H 0.387130 0.185413 0.642939 0.066 Uiso 1 1 calc R U . . .
C00X C -0.1187(3) 0.73360(16) 0.65212(17) 0.0561(6) Uani 1 1 d . . . . .
H00X H -0.167193 0.683684 0.678338 0.067 Uiso 1 1 calc R U . . .
C00Y C 0.9925(2) 0.24074(15) 0.58602(17) 0.0550(6) Uani 1 1 d . . . . .
H00Y H 1.062639 0.222511 0.567048 0.066 Uiso 1 1 calc R U . . .
C00Z C 0.3718(2) 0.80340(18) 0.66362(16) 0.0561(6) Uani 1 1 d . . . . .
H00Z H 0.370038 0.820129 0.700374 0.067 Uiso 1 1 calc R U . . .
C010 C 0.7692(3) 0.59108(15) 0.57829(16) 0.0536(6) Uani 1 1 d . . . . .
H010 H 0.790248 0.645724 0.558552 0.064 Uiso 1 1 calc R U . . .
C011 C 0.4444(2) 0.37510(17) 0.54389(14) 0.0526(6) Uani 1 1 d . . . . .
H011 H 0.425331 0.419470 0.503926 0.063 Uiso 1 1 calc R U . . .
C012 C -0.1330(2) 0.79331(17) 0.58451(16) 0.0529(6) Uani 1 1 d . . . . .
H012 H -0.191055 0.784855 0.563877 0.064 Uiso 1 1 calc R U . . .
C014 C 0.3864(2) 0.76093(16) 0.55197(15) 0.0549(6) Uani 1 1 d . . . . .
H014 H 0.391195 0.748240 0.512092 0.066 Uiso 1 1 calc R U . . .
C015 C 0.6371(2) 0.46947(16) 0.66920(17) 0.0551(6) Uani 1 1 d . . . . .
H015 H 0.566103 0.442275 0.712156 0.066 Uiso 1 1 calc R U . . .
C016 C 0.6744(2) 0.30330(17) 0.80930(15) 0.0555(6) Uani 1 1 d . . . . .
H016 H 0.746701 0.339665 0.780888 0.067 Uiso 1 1 calc R U . . .
C017 C 0.3893(2) 0.30108(17) 0.56956(16) 0.0536(6) Uani 1 1 d . . . . .
H017 H 0.329192 0.293851 0.549694 0.064 Uiso 1 1 calc R U . . .
C018 C 0.2698(3) 0.97394(16) 0.57908(14) 0.0541(6) Uani 1 1 d . . . . .
H018 H 0.315176 0.950350 0.551053 0.065 Uiso 1 1 calc R U . . .
C01A C 0.5032(2) 0.23784(17) 0.81398(15) 0.0543(6) Uani 1 1 d . . . . .
H01E H 0.453956 0.227543 0.789072 0.065 Uiso 1 1 calc R U . . .
C01B C 0.9673(2) 0.23941(17) 0.65634(18) 0.0584(7) Uani 1 1 d . . . . .
H01F H 1.020611 0.220066 0.686137 0.070 Uiso 1 1 calc R U . . .
C01C C -0.1205(2) 0.43657(16) 0.83805(14) 0.0501(6) Uani 1 1 d . . . . .
H01G H -0.099850 0.398315 0.884480 0.060 Uiso 1 1 calc R U . . .
H01H H -0.182617 0.408403 0.831669 0.060 Uiso 1 1 calc R U . . .
C01E C -0.1741(3) 0.50089(19) 0.85331(17) 0.0622(7) Uani 1 1 d . . . . .
H01K H -0.188530 0.541804 0.804824 0.075 Uiso 1 1 calc R U . . .
C01F C 0.4838(2) 0.75928(18) 0.57670(18) 0.0642(7) Uani 1 1 d . . . . .
H01L H 0.555301 0.743642 0.555566 0.077 Uiso 1 1 calc R U . . .
C01G C 0.2970(3) 1.05443(17) 0.54868(17) 0.0646(8) Uani 1 1 d . . . . .
H01M H 0.359358 1.084380 0.500748 0.077 Uiso 1 1 calc R U . . .
C01H C 0.6679(3) 0.54934(16) 0.64060(18) 0.0610(7) Uani 1 1 d . . . . .
H01N H 0.618483 0.575275 0.664376 0.073 Uiso 1 1 calc R U . . .
C01I C 0.5325(3) 0.21404(19) 0.93319(15) 0.0663(8) Uani 1 1 d . . . . .
H01O H 0.507663 0.187353 0.988494 0.080 Uiso 1 1 calc R U . . .
C01L C 0.2369(3) 0.51339(18) 0.83027(19) 0.0630(7) Uani 1 1 d . . . . .
H01T H 0.171695 0.477173 0.878246 0.076 Uiso 1 1 calc R U . . .
H01U H 0.228524 0.567457 0.820963 0.076 Uiso 1 1 calc R U . . .
C01M C 0.6605(3) 1.03401(17) 0.83421(16) 0.0548(6) Uani 1 1 d . . . . .
H01V H 0.594841 0.993801 0.878902 0.066 Uiso 1 1 calc R U . . .
H01W H 0.637864 1.086208 0.824055 0.066 Uiso 1 1 calc R U . . .
C01O C 0.1187(3) 0.96572(18) 0.68695(19) 0.0638(7) Uani 1 1 d . . . . .
H01Z H 0.057534 0.936333 0.735614 0.077 Uiso 1 1 calc R U . . .
C01P C 0.6374(3) 0.26668(19) 0.89020(16) 0.0643(7) Uani 1 1 d . . . . .
H013 H 0.684320 0.277965 0.915748 0.077 Uiso 1 1 calc R U . . .
C01Q C 0.3476(2) 0.92886(19) 0.81771(18) 0.0622(7) Uani 1 1 d . . . . .
H019 H 0.362626 0.896571 0.867964 0.075 Uiso 1 1 calc R U . . .
H020 H 0.298999 0.893984 0.809748 0.075 Uiso 1 1 calc R U . . .
C01R C 0.0823(3) 0.21885(18) 0.8598(2) 0.0693(8) Uani 1 1 d . . . . .
H021 H 0.104971 0.209341 0.814326 0.083 Uiso 1 1 calc R U . . .
C01T C 0.3572(3) 0.4945(2) 0.8442(2) 0.0675(8) Uani 1 1 d . . . . .
H022 H 0.423553 0.529979 0.795448 0.081 Uiso 1 1 calc R U . . .
C01U C 0.7733(3) 1.02583(19) 0.85686(19) 0.0695(8) Uani 1 1 d . . . . .
H023 H 0.838084 1.068576 0.812769 0.083 Uiso 1 1 calc R U . . .
C01V C 0.1560(3) 0.72215(18) 0.82093(16) 0.0647(8) Uani 1 1 d . . . . .
H024 H 0.229308 0.711718 0.795371 0.078 Uiso 1 1 calc R U . . .
C01W C 0.0081(3) 0.6927(2) 0.94103(16) 0.0774(10) Uani 1 1 d . . . . .
H025 H -0.019618 0.665645 0.996356 0.093 Uiso 1 1 calc R U . . .
B01X B 0.1464(2) 0.83092(16) 0.67987(14) 0.0411(5) Uani 1 1 d . . . . .
C01Y C 0.4767(3) 0.7808(2) 0.63307(19) 0.0678(8) Uani 1 1 d . . . . .
H026 H 0.543547 0.779953 0.650685 0.081 Uiso 1 1 calc R U . . .
C01Z C 0.2345(3) 1.09094(17) 0.5873(2) 0.0677(8) Uani 1 1 d . . . . .
H027 H 0.252864 1.145985 0.566584 0.081 Uiso 1 1 calc R U . . .
C020 C 0.5828(3) 0.73261(17) 0.8513(2) 0.0703(8) Uani 1 1 d . . . . .
H02A H 0.618034 0.725121 0.805196 0.084 Uiso 1 1 calc R U . . .
C021 C -0.0354(3) 0.5063(2) 0.69528(15) 0.0665(8) Uani 1 1 d . . . . .
H02B H -0.035919 0.562564 0.679738 0.080 Uiso 1 1 calc R U . A 1
H02C H -0.113604 0.484272 0.698314 0.080 Uiso 1 1 calc R U . A 1
C022 C 0.4647(3) 0.2009(2) 0.89458(17) 0.0683(8) Uani 1 1 d . . . . .
H02D H 0.390729 0.166194 0.923348 0.082 Uiso 1 1 calc R U . . .
C023 C -0.0902(3) 0.5396(2) 0.8742(2) 0.0771(9) Uani 1 1 d . . . . .
H02E H -0.013262 0.561278 0.832196 0.116 Uiso 1 1 calc R U . . .
H02F H -0.077122 0.500553 0.922606 0.116 Uiso 1 1 calc R U . . .
H02G H -0.125907 0.581975 0.881446 0.116 Uiso 1 1 calc R U . . .
C024 C 0.2752(3) 0.9918(2) 0.8230(2) 0.0696(8) Uani 1 1 d . . . . .
H02H H 0.259113 1.023565 0.772446 0.083 Uiso 1 1 calc R U . . .
C025 C -0.0117(3) 0.78754(19) 0.81920(16) 0.0633(7) Uani 1 1 d . . . . .
H02I H -0.057897 0.823759 0.791699 0.076 Uiso 1 1 calc R U . . .
C026 C 0.1453(3) 1.0466(2) 0.6561(2) 0.0756(9) Uani 1 1 d . . . . .
H02J H 0.100744 1.071226 0.683268 0.091 Uiso 1 1 calc R U . . .
C027 C 0.1114(3) 0.6793(2) 0.90212(18) 0.0842(11) Uani 1 1 d . . . . .
H02K H 0.153981 0.640398 0.930188 0.101 Uiso 1 1 calc R U . . .
C028 C 0.3711(3) 0.4102(2) 0.8658(2) 0.0762(9) Uani 1 1 d . . . . .
H02L H 0.361257 0.400083 0.825159 0.114 Uiso 1 1 calc R U . . .
H02M H 0.309883 0.374937 0.915514 0.114 Uiso 1 1 calc R U . . .
H02N H 0.451129 0.400765 0.870771 0.114 Uiso 1 1 calc R U . . .
C029 C -0.0566(3) 0.7460(2) 0.89965(17) 0.0755(9) Uani 1 1 d . . . . .
H029 H -0.131335 0.754111 0.926158 0.091 Uiso 1 1 calc R U . . .
C02A C 0.8144(3) 0.9477(2) 0.8718(2) 0.0872(11) Uani 1 1 d . . . . .
H02O H 0.827232 0.942366 0.825274 0.131 Uiso 1 1 calc R U . . .
H02P H 0.752889 0.904980 0.915781 0.131 Uiso 1 1 calc R U . . .
H02Q H 0.889726 0.945033 0.884082 0.131 Uiso 1 1 calc R U . . .
C02B C 0.0968(3) 0.14718(19) 0.9300(2) 0.0832(10) Uani 1 1 d . . . . .
H02R H 0.047532 0.100748 0.940203 0.125 Uiso 1 1 calc R U . . .
H02S H 0.071031 0.154859 0.975471 0.125 Uiso 1 1 calc R U . . .
H02T H 0.181358 0.139590 0.919684 0.125 Uiso 1 1 calc R U . . .
C02C C 0.3437(3) 1.0465(2) 0.8367(2) 0.0872(11) Uani 1 1 d . . . . .
H02U H 0.420261 1.070727 0.794600 0.131 Uiso 1 1 calc R U . . .
H02V H 0.359118 1.016529 0.886616 0.131 Uiso 1 1 calc R U . . .
H02W H 0.296108 1.087500 0.837915 0.131 Uiso 1 1 calc R U . . .
C02D C 0.2941(3) 0.5686(2) 0.6886(2) 0.0932(13) Uani 1 1 d . . . . .
H02X H 0.372825 0.552617 0.672841 0.112 Uiso 1 1 calc R U . B 1
H02Y H 0.307932 0.618340 0.688961 0.112 Uiso 1 1 calc R U . B 1
C02E C 0.2156(4) 0.3640(2) 0.69750(18) 0.0870(12) Uani 1 1 d . . . . .
H02Z H 0.153632 0.343997 0.683969 0.104 Uiso 1 1 calc R U . C 1
H028 H 0.281399 0.331785 0.699307 0.104 Uiso 1 1 calc R U . C 1
C02F C 0.5935(4) 0.6606(2) 0.9236(3) 0.0957(13) Uani 1 1 d . . . . .
H030 H 0.555228 0.613203 0.928535 0.144 Uiso 1 1 calc R U . . .
H031 H 0.553617 0.665220 0.969843 0.144 Uiso 1 1 calc R U . . .
H032 H 0.678514 0.657066 0.918839 0.144 Uiso 1 1 calc R U . . .
C02G C -0.2954(3) 0.4638(3) 0.9177(2) 0.0917(12) Uani 1 1 d . . . . .
H033 H -0.332470 0.504092 0.928302 0.138 Uiso 1 1 calc R U . . .
H034 H -0.283099 0.422123 0.965166 0.138 Uiso 1 1 calc R U . . .
H035 H -0.348121 0.441477 0.900900 0.138 Uiso 1 1 calc R U . . .
C02I C 0.3636(4) 0.5110(3) 0.9085(3) 0.1014(14) Uani 1 1 d . . . . .
H038 H 0.442262 0.502730 0.916185 0.152 Uiso 1 1 calc R U . . .
H039 H 0.300420 0.475399 0.957005 0.152 Uiso 1 1 calc R U . . .
H03A H 0.352048 0.565531 0.893795 0.152 Uiso 1 1 calc R U . . .
C02J C 0.4537(4) 0.7427(2) 0.8590(3) 0.1144(18) Uani 1 1 d . . . . .
H03B H 0.448534 0.786939 0.810551 0.172 Uiso 1 1 calc R U . . .
H03C H 0.419291 0.753170 0.902186 0.172 Uiso 1 1 calc R U . . .
H03D H 0.408854 0.694619 0.869295 0.172 Uiso 1 1 calc R U . . .
C02L C -0.0475(4) 0.2343(2) 0.8752(3) 0.1141(18) Uani 1 1 d . . . . .
H03G H -0.055158 0.280460 0.828872 0.171 Uiso 1 1 calc R U . . .
H03H H -0.070567 0.243987 0.919452 0.171 Uiso 1 1 calc R U . . .
H03I H -0.100250 0.188487 0.887032 0.171 Uiso 1 1 calc R U . . .
C02M C 0.7516(5) 1.0365(3) 0.9278(2) 0.1101(16) Uani 1 1 d . . . . .
H03J H 0.824786 1.030970 0.942788 0.165 Uiso 1 1 calc R U . . .
H03K H 0.685868 0.996464 0.971033 0.165 Uiso 1 1 calc R U . . .
H03L H 0.730248 1.088853 0.915292 0.165 Uiso 1 1 calc R U . . .
C02O C 0.1551(3) 0.9523(3) 0.8871(3) 0.1151(16) Uani 1 1 d . . . . .
H03O H 0.103142 0.992164 0.885685 0.173 Uiso 1 1 calc R U . . .
H03P H 0.168452 0.925552 0.937900 0.173 Uiso 1 1 calc R U . . .
H03Q H 0.116588 0.913943 0.879050 0.173 Uiso 1 1 calc R U . . .
C7_2 C 0.2270(4) 0.5789(2) 0.6342(2) 0.0657(10) Uani 0.711(3) 1 d . . P D 1
H03E_2 H 0.281411 0.604501 0.579850 0.079 Uiso 0.711(3) 1 calc R U P D 1
H03F_2 H 0.162891 0.611363 0.638045 0.079 Uiso 0.711(3) 1 calc R U P D 1
C2_2 C 0.0665(4) 0.4965(3) 0.6372(2) 0.0641(11) Uani 0.711(3) 1 d . . P D 1
H036_2 H 0.047322 0.447000 0.637647 0.077 Uiso 0.711(3) 1 calc R U P D 1
H037_2 H 0.079689 0.540888 0.583940 0.077 Uiso 0.711(3) 1 calc R U P D 1
C1_2 C 0.2657(4) 0.4549(3) 0.6359(2) 0.0736(12) Uani 0.711(3) 1 d . . P D 1
H03M_2 H 0.343406 0.470725 0.638612 0.088 Uiso 0.711(3) 1 calc R U P D 1
H03N_2 H 0.276022 0.466007 0.582135 0.088 Uiso 0.711(3) 1 calc R U P D 1
C3_1 C 0.2958(10) 0.5238(6) 0.6286(5) 0.0657(10) Uani 0.289(3) 1 d . . P D 2
H3A_1 H 0.320001 0.562745 0.572331 0.079 Uiso 0.289(3) 1 calc R U P D 2
H3AB_1 H 0.346325 0.481468 0.637918 0.079 Uiso 0.289(3) 1 calc R U P D 2
C4_1 C 0.0919(10) 0.5493(8) 0.6326(6) 0.0641(11) Uani 0.289(3) 1 d . . P D 2
H4A_1 H 0.092488 0.559772 0.580426 0.077 Uiso 0.289(3) 1 calc R U P D 2
H4AB_1 H 0.113927 0.599724 0.629775 0.077 Uiso 0.289(3) 1 calc R U P D 2
C1_1 C 0.1518(11) 0.4240(7) 0.6414(5) 0.0736(12) Uani 0.289(3) 1 d . . P D 2
H1A_1 H 0.065699 0.404567 0.656349 0.088 Uiso 0.289(3) 1 calc R U P D 2
H1B_1 H 0.192491 0.439148 0.586197 0.088 Uiso 0.289(3) 1 calc R U P D 2
C013 C 0.7523(3) 1.08597(16) 0.69276(16) 0.0597(7) Uani 1 1 d . . . . .
H01A H 0.834561 1.072268 0.686119 0.072 Uiso 1 1 calc R U . E 1
H01B H 0.753469 1.137405 0.691161 0.072 Uiso 1 1 calc R U . E 1
C01D C 0.4544(3) 1.00252(18) 0.67716(16) 0.0583(7) Uani 1 1 d . . . . .
H01I H 0.445539 1.057746 0.663216 0.070 Uiso 1 1 calc R U . F 1
H01J H 0.384334 0.978419 0.673398 0.070 Uiso 1 1 calc R U . F 1
C1_4 C 0.7067(3) 1.08912(17) 0.62941(16) 0.0565(7) Uani 0.917(3) 1 d . . P G 1
H01R_4 H 0.639108 1.119765 0.624345 0.068 Uiso 0.917(3) 1 calc R U P G 1
H01S_4 H 0.771558 1.113726 0.578684 0.068 Uiso 0.917(3) 1 calc R U P G 1
C2_4 C 0.7674(3) 0.96583(18) 0.63555(16) 0.0551(7) Uani 0.917(3) 1 d . . P G 1
H01P_4 H 0.841649 0.986893 0.637939 0.066 Uiso 0.917(3) 1 calc R U P G 1
H01Q_4 H 0.782341 0.973086 0.582632 0.066 Uiso 0.917(3) 1 calc R U P G 1
C3_4 C 0.5683(3) 0.9990(2) 0.62394(16) 0.0560(7) Uani 0.917(3) 1 d . . P G 1
H01X_4 H 0.582961 1.042415 0.570076 0.067 Uiso 0.917(3) 1 calc R U P G 1
H01Y_4 H 0.563693 0.948465 0.623826 0.067 Uiso 0.917(3) 1 calc R U P G 1
C019 C 0.7298(3) 0.87992(16) 0.69597(15) 0.0553(6) Uani 1 1 d . . . . .
H01C H 0.677520 0.853855 0.681313 0.066 Uiso 1 1 calc R U . G 1
H01D H 0.801122 0.852946 0.700832 0.066 Uiso 1 1 calc R U . G 1
C1_3 C 0.594(3) 1.059(2) 0.6186(18) 0.0560(7) Uani 0.083(3) 1 d . . P G 2
H1A_3 H 0.611269 1.072910 0.563543 0.067 Uiso 0.083(3) 1 calc R U P G 2
H1AB_3 H 0.602969 1.108193 0.621595 0.067 Uiso 0.083(3) 1 calc R U P G 2
C2_3 C 0.785(3) 1.0534(19) 0.6366(18) 0.0565(7) Uani 0.083(3) 1 d . . P G 2
H2A_3 H 0.848007 1.019139 0.646883 0.068 Uiso 0.083(3) 1 calc R U P G 2
H2B_3 H 0.814094 1.096251 0.581754 0.068 Uiso 0.083(3) 1 calc R U P G 2
C3_3 C 0.695(3) 0.943(2) 0.6296(18) 0.0551(7) Uani 0.083(3) 1 d . . P G 2
H3A_3 H 0.623655 0.922633 0.623713 0.066 Uiso 0.083(3) 1 calc R U P G 2
H3B_3 H 0.761924 0.963898 0.580076 0.066 Uiso 0.083(3) 1 calc R U P G 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
P001 N005 1.658(2) . ?
P001 N003 1.660(2) . ?
P001 N007 1.662(2) . ?
P001 N004 2.0041(19) . ?
P001 H2 1.31(2) . ?
C1 C6 1.394(3) . ?
C1 C015 1.402(3) . ?
C1 B1 1.649(3) . ?
B1 C2 1.649(3) . ?
B1 C3 1.655(3) . ?
B1 C00K 1.657(3) . ?
P002 N009 1.652(2) . ?
P002 N006 1.653(2) . ?
P002 N00B 1.653(2) . ?
P002 N008 1.984(2) . ?
P002 H1 1.30(2) . ?
C2 C4 1.394(3) . ?
C2 C00H 1.409(3) . ?
N003 C013 1.450(3) . ?
N003 C01M 1.464(3) . ?
C3 C00O 1.399(3) . ?
C3 C00M 1.402(3) . ?
N004 C1_3 1.40(3) . ?
N004 C1_4 1.479(3) . ?
N004 C2_4 1.482(3) . ?
N004 C3_4 1.494(3) . ?
N004 C2_3 1.53(4) . ?
N004 C3_3 1.55(3) . ?
C4 C011 1.398(4) . ?
C4 H4 0.9500 . ?
N005 C019 1.455(3) . ?
N005 C00Q 1.466(3) . ?
C5 C00I 1.394(3) . ?
C5 C00S 1.398(3) . ?
C5 B01X 1.649(3) . ?
N006 C01C 1.455(3) . ?
N006 C021 1.457(3) . ?
C6 C00N 1.395(3) . ?
C6 H6 0.9500 . ?
N007 C01D 1.452(3) . ?
N007 C01Q 1.457(3) . ?
N008 C3_1 1.400(11) . ?
N008 C4_1 1.439(11) . ?
N008 C2_2 1.450(5) . ?
N008 C1_2 1.450(5) . ?
N008 C7_2 1.541(5) . ?
N008 C1_1 1.644(13) . ?
N009 C01L 1.453(4) . ?
N009 C02D 1.457(4) . ?
N00B C02E 1.461(3) . ?
N00B C00V 1.465(3) . ?
C00H C00W 1.383(3) . ?
C00H H00H 0.9500 . ?
C00I C00U 1.394(3) . ?
C00I H00I 0.9500 . ?
C00J C00T 1.397(3) . ?
C00J C00Z 1.405(3) . ?
C00J B01X 1.646(3) . ?
C00K C01A 1.392(3) . ?
C00K C016 1.398(3) . ?
C00L C018 1.395(4) . ?
C00L C01O 1.403(4) . ?
C00L B01X 1.662(4) . ?
C00M C00R 1.388(3) . ?
C00M H00M 0.9500 . ?
C00N C010 1.380(4) . ?
C00N H00N 0.9500 . ?
C00O C01B 1.393(4) . ?
C00O H00O 0.9500 . ?
C00P C01V 1.384(3) . ?
C00P C025 1.408(4) . ?
C00P B01X 1.650(3) . ?
C00Q C020 1.517(4) . ?
C00Q H00A 0.9900 . ?
C00Q H00B 0.9900 . ?
C00R C00Y 1.374(4) . ?
C00R H00R 0.9500 . ?
C00S C00X 1.391(4) . ?
C00S H00S 0.9500 . ?
C00T C014 1.395(4) . ?
C00T H00T 0.9500 . ?
C00U C012 1.373(4) . ?
C00U H00U 0.9500 . ?
C00V C01R 1.512(4) . ?
C00V H00C 0.9900 . ?
C00V H00D 0.9900 . ?
C00W C017 1.387(4) . ?
C00W H00W 0.9500 . ?
C00X C012 1.383(4) . ?
C00X H00X 0.9500 . ?
C00Y C01B 1.378(4) . ?
C00Y H00Y 0.9500 . ?
C00Z C01Y 1.387(4) . ?
C00Z H00Z 0.9500 . ?
C010 C01H 1.373(4) . ?
C010 H010 0.9500 . ?
C011 C017 1.373(4) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C014 C01F 1.370(4) . ?
C014 H014 0.9500 . ?
C015 C01H 1.390(4) . ?
C015 H015 0.9500 . ?
C016 C01P 1.391(4) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 C01G 1.389(4) . ?
C018 H018 0.9500 . ?
C01A C022 1.385(4) . ?
C01A H01E 0.9500 . ?
C01B H01F 0.9500 . ?
C01C C01E 1.525(4) . ?
C01C H01G 0.9900 . ?
C01C H01H 0.9900 . ?
C01E C023 1.510(5) . ?
C01E C02G 1.532(4) . ?
C01E H01K 1.0000 . ?
C01F C01Y 1.389(4) . ?
C01F H01L 0.9500 . ?
C01G C01Z 1.370(5) . ?
C01G H01M 0.9500 . ?
C01H H01N 0.9500 . ?
C01I C022 1.371(4) . ?
C01I C01P 1.377(4) . ?
C01I H01O 0.9500 . ?
C01L C01T 1.528(4) . ?
C01L H01T 0.9900 . ?
C01L H01U 0.9900 . ?
C01M C01U 1.507(4) . ?
C01M H01V 0.9900 . ?
C01M H01W 0.9900 . ?
C01O C026 1.395(4) . ?
C01O H01Z 0.9500 . ?
C01P H013 0.9500 . ?
C01Q C024 1.519(4) . ?
C01Q H019 0.9900 . ?
C01Q H020 0.9900 . ?
C01R C02B 1.515(5) . ?
C01R C02L 1.525(5) . ?
C01R H021 1.0000 . ?
C01T C028 1.512(5) . ?
C01T C02I 1.521(5) . ?
C01T H022 1.0000 . ?
C01U C02A 1.513(5) . ?
C01U C02M 1.520(5) . ?
C01U H023 1.0000 . ?
C01V C027 1.396(4) . ?
C01V H024 0.9500 . ?
C01W C027 1.350(5) . ?
C01W C029 1.378(5) . ?
C01W H025 0.9500 . ?
C01Y H026 0.9500 . ?
C01Z C026 1.365(5) . ?
C01Z H027 0.9500 . ?
C020 C02J 1.501(5) . ?
C020 C02F 1.525(4) . ?
C020 H02A 1.0000 . ?
C021 C2_2 1.516(5) . ?
C021 C4_1 1.582(11) . ?
C021 H02B 0.9900 . ?
C021 H02C 0.9900 . ?
C022 H02D 0.9500 . ?
C023 H02E 0.9800 . ?
C023 H02F 0.9800 . ?
C023 H02G 0.9800 . ?
C024 C02C 1.513(5) . ?
C024 C02O 1.524(5) . ?
C024 H02H 1.0000 . ?
C025 C029 1.383(4) . ?
C025 H02I 0.9500 . ?
C026 H02J 0.9500 . ?
C027 H02K 0.9500 . ?
C028 H02L 0.9800 . ?
C028 H02M 0.9800 . ?
C028 H02N 0.9800 . ?
C029 H029 0.9500 . ?
C02A H02O 0.9800 . ?
C02A H02P 0.9800 . ?
C02A H02Q 0.9800 . ?
C02B H02R 0.9800 . ?
C02B H02S 0.9800 . ?
C02B H02T 0.9800 . ?
C02C H02U 0.9800 . ?
C02C H02V 0.9800 . ?
C02C H02W 0.9800 . ?
C02D C7_2 1.480(5) . ?
C02D C3_1 1.816(13) . ?
C02D H02X 0.9900 . ?
C02D H02Y 0.9900 . ?
C02E C1_1 1.568(12) . ?
C02E C1_2 1.603(6) . ?
C02E H02Z 0.9900 . ?
C02E H028 0.9900 . ?
C02F H030 0.9800 . ?
C02F H031 0.9800 . ?
C02F H032 0.9800 . ?
C02G H033 0.9800 . ?
C02G H034 0.9800 . ?
C02G H035 0.9800 . ?
C02I H038 0.9800 . ?
C02I H039 0.9800 . ?
C02I H03A 0.9800 . ?
C02J H03B 0.9800 . ?
C02J H03C 0.9800 . ?
C02J H03D 0.9800 . ?
C02L H03G 0.9800 . ?
C02L H03H 0.9800 . ?
C02L H03I 0.9800 . ?
C02M H03J 0.9800 . ?
C02M H03K 0.9800 . ?
C02M H03L 0.9800 . ?
C02O H03O 0.9800 . ?
C02O H03P 0.9800 . ?
C02O H03Q 0.9800 . ?
C7_2 H03E_2 0.9900 . ?
C7_2 H03F_2 0.9900 . ?
C2_2 H036_2 0.9900 . ?
C2_2 H037_2 0.9900 . ?
C1_2 H03M_2 0.9900 . ?
C1_2 H03N_2 0.9900 . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3AB_1 0.9900 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4AB_1 0.9900 . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C013 C1_4 1.517(4) . ?
C013 C2_3 1.53(3) . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C01D C3_4 1.494(4) . ?
C01D C1_3 1.74(4) . ?
C01D H01I 0.9900 . ?
C01D H01J 0.9900 . ?
C1_4 H01R_4 0.9900 . ?
C1_4 H01S_4 0.9900 . ?
C2_4 C019 1.511(4) . ?
C2_4 H01P_4 0.9900 . ?
C2_4 H01Q_4 0.9900 . ?
C3_4 H01X_4 0.9900 . ?
C3_4 H01Y_4 0.9900 . ?
C019 C3_3 1.50(3) . ?
C019 H01C 0.9900 . ?
C019 H01D 0.9900 . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1AB_3 0.9900 . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 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
N005 P001 N003 119.92(11) . . ?
N005 P001 N007 118.97(11) . . ?
N003 P001 N007 119.51(11) . . ?
N005 P001 N004 85.70(9) . . ?
N003 P001 N004 85.60(9) . . ?
N007 P001 N004 86.08(9) . . ?
N005 P001 H2 93.4(10) . . ?
N003 P001 H2 96.1(10) . . ?
N007 P001 H2 93.1(10) . . ?
N004 P001 H2 178.3(10) . . ?
C6 C1 C015 114.8(2) . . ?
C6 C1 B1 123.9(2) . . ?
C015 C1 B1 121.3(2) . . ?
C2 B1 C1 109.38(18) . . ?
C2 B1 C3 107.83(18) . . ?
C1 B1 C3 108.23(18) . . ?
C2 B1 C00K 111.72(18) . . ?
C1 B1 C00K 108.68(18) . . ?
C3 B1 C00K 110.93(18) . . ?
N009 P002 N006 119.20(13) . . ?
N009 P002 N00B 119.25(14) . . ?
N006 P002 N00B 120.19(13) . . ?
N009 P002 N008 86.32(11) . . ?
N006 P002 N008 85.84(10) . . ?
N00B P002 N008 86.18(10) . . ?
N009 P002 H1 94.0(10) . . ?
N006 P002 H1 95.4(10) . . ?
N00B P002 H1 92.3(10) . . ?
N008 P002 H1 178.4(10) . . ?
C4 C2 C00H 114.5(2) . . ?
C4 C2 B1 124.3(2) . . ?
C00H C2 B1 121.1(2) . . ?
C013 N003 C01M 115.8(2) . . ?
C013 N003 P001 121.12(17) . . ?
C01M N003 P001 122.99(17) . . ?
C00O C3 C00M 114.5(2) . . ?
C00O C3 B1 124.1(2) . . ?
C00M C3 B1 121.4(2) . . ?
C1_4 N004 C2_4 112.6(2) . . ?
C1_4 N004 C3_4 112.1(2) . . ?
C2_4 N004 C3_4 112.0(2) . . ?
C1_3 N004 C2_3 108(2) . . ?
C1_3 N004 C3_3 116.2(19) . . ?
C2_3 N004 C3_3 108.2(19) . . ?
C1_3 N004 P001 111.2(13) . . ?
C1_4 N004 P001 106.78(15) . . ?
C2_4 N004 P001 106.95(15) . . ?
C3_4 N004 P001 105.97(16) . . ?
C2_3 N004 P001 105.2(12) . . ?
C3_3 N004 P001 107.5(12) . . ?
C2 C4 C011 123.1(2) . . ?
C2 C4 H4 118.5 . . ?
C011 C4 H4 118.5 . . ?
C019 N005 C00Q 115.8(2) . . ?
C019 N005 P001 121.42(16) . . ?
C00Q N005 P001 122.55(16) . . ?
C00I C5 C00S 114.9(2) . . ?
C00I C5 B01X 123.2(2) . . ?
C00S C5 B01X 121.8(2) . . ?
C01C N006 C021 115.1(2) . . ?
C01C N006 P002 123.22(16) . . ?
C021 N006 P002 121.40(17) . . ?
C1 C6 C00N 123.0(2) . . ?
C1 C6 H6 118.5 . . ?
C00N C6 H6 118.5 . . ?
C01D N007 C01Q 115.2(2) . . ?
C01D N007 P001 120.84(18) . . ?
C01Q N007 P001 123.91(18) . . ?
C3_1 N008 C4_1 117.5(7) . . ?
C2_2 N008 C1_2 116.6(3) . . ?
C2_2 N008 C7_2 110.3(3) . . ?
C1_2 N008 C7_2 109.8(3) . . ?
C3_1 N008 C1_1 107.4(7) . . ?
C4_1 N008 C1_1 107.0(7) . . ?
C3_1 N008 P002 111.1(4) . . ?
C4_1 N008 P002 109.1(4) . . ?
C2_2 N008 P002 107.5(2) . . ?
C1_2 N008 P002 107.3(2) . . ?
C7_2 N008 P002 104.5(2) . . ?
C1_1 N008 P002 103.6(4) . . ?
C01L N009 C02D 115.0(3) . . ?
C01L N009 P002 123.72(19) . . ?
C02D N009 P002 121.2(2) . . ?
C02E N00B C00V 115.3(2) . . ?
C02E N00B P002 121.3(2) . . ?
C00V N00B P002 123.12(17) . . ?
C00W C00H C2 123.0(2) . . ?
C00W C00H H00H 118.5 . . ?
C2 C00H H00H 118.5 . . ?
C5 C00I C00U 122.9(2) . . ?
C5 C00I H00I 118.5 . . ?
C00U C00I H00I 118.5 . . ?
C00T C00J C00Z 114.9(2) . . ?
C00T C00J B01X 124.1(2) . . ?
C00Z C00J B01X 120.8(2) . . ?
C01A C00K C016 114.3(2) . . ?
C01A C00K B1 125.8(2) . . ?
C016 C00K B1 119.9(2) . . ?
C018 C00L C01O 114.4(2) . . ?
C018 C00L B01X 120.8(2) . . ?
C01O C00L B01X 124.7(2) . . ?
C00R C00M C3 123.4(2) . . ?
C00R C00M H00M 118.3 . . ?
C3 C00M H00M 118.3 . . ?
C010 C00N C6 120.2(2) . . ?
C010 C00N H00N 119.9 . . ?
C6 C00N H00N 119.9 . . ?
C01B C00O C3 122.6(2) . . ?
C01B C00O H00O 118.7 . . ?
C3 C00O H00O 118.7 . . ?
C01V C00P C025 113.8(2) . . ?
C01V C00P B01X 125.3(2) . . ?
C025 C00P B01X 120.8(2) . . ?
N005 C00Q C020 115.6(2) . . ?
N005 C00Q H00A 108.4 . . ?
C020 C00Q H00A 108.4 . . ?
N005 C00Q H00B 108.4 . . ?
C020 C00Q H00B 108.4 . . ?
H00A C00Q H00B 107.5 . . ?
C00Y C00R C00M 120.2(2) . . ?
C00Y C00R H00R 119.9 . . ?
C00M C00R H00R 119.9 . . ?
C00X C00S C5 123.1(2) . . ?
C00X C00S H00S 118.5 . . ?
C5 C00S H00S 118.5 . . ?
C014 C00T C00J 122.9(2) . . ?
C014 C00T H00T 118.5 . . ?
C00J C00T H00T 118.5 . . ?
C012 C00U C00I 120.2(2) . . ?
C012 C00U H00U 119.9 . . ?
C00I C00U H00U 119.9 . . ?
N00B C00V C01R 115.1(2) . . ?
N00B C00V H00C 108.5 . . ?
C01R C00V H00C 108.5 . . ?
N00B C00V H00D 108.5 . . ?
C01R C00V H00D 108.5 . . ?
H00C C00V H00D 107.5 . . ?
C00H C00W C017 120.4(3) . . ?
C00H C00W H00W 119.8 . . ?
C017 C00W H00W 119.8 . . ?
C012 C00X C00S 119.9(3) . . ?
C012 C00X H00X 120.1 . . ?
C00S C00X H00X 120.1 . . ?
C00R C00Y C01B 118.7(2) . . ?
C00R C00Y H00Y 120.7 . . ?
C01B C00Y H00Y 120.7 . . ?
C01Y C00Z C00J 122.8(3) . . ?
C01Y C00Z H00Z 118.6 . . ?
C00J C00Z H00Z 118.6 . . ?
C01H C010 C00N 118.7(2) . . ?
C01H C010 H010 120.7 . . ?
C00N C010 H010 120.7 . . ?
C017 C011 C4 120.3(2) . . ?
C017 C011 H011 119.8 . . ?
C4 C011 H011 119.8 . . ?
C00U C012 C00X 119.0(2) . . ?
C00U C012 H012 120.5 . . ?
C00X C012 H012 120.5 . . ?
C01F C014 C00T 120.1(3) . . ?
C01F C014 H014 119.9 . . ?
C00T C014 H014 119.9 . . ?
C01H C015 C1 122.8(2) . . ?
C01H C015 H015 118.6 . . ?
C1 C015 H015 118.6 . . ?
C01P C016 C00K 123.3(3) . . ?
C01P C016 H016 118.4 . . ?
C00K C016 H016 118.4 . . ?
C011 C017 C00W 118.6(2) . . ?
C011 C017 H017 120.7 . . ?
C00W C017 H017 120.7 . . ?
C01G C018 C00L 123.1(3) . . ?
C01G C018 H018 118.4 . . ?
C00L C018 H018 118.4 . . ?
C022 C01A C00K 123.2(3) . . ?
C022 C01A H01E 118.4 . . ?
C00K C01A H01E 118.4 . . ?
C00Y C01B C00O 120.7(3) . . ?
C00Y C01B H01F 119.7 . . ?
C00O C01B H01F 119.7 . . ?
N006 C01C C01E 115.1(2) . . ?
N006 C01C H01G 108.5 . . ?
C01E C01C H01G 108.5 . . ?
N006 C01C H01H 108.5 . . ?
C01E C01C H01H 108.5 . . ?
H01G C01C H01H 107.5 . . ?
C023 C01E C01C 111.6(2) . . ?
C023 C01E C02G 112.1(3) . . ?
C01C C01E C02G 107.7(3) . . ?
C023 C01E H01K 108.4 . . ?
C01C C01E H01K 108.4 . . ?
C02G C01E H01K 108.4 . . ?
C014 C01F C01Y 119.1(3) . . ?
C014 C01F H01L 120.4 . . ?
C01Y C01F H01L 120.4 . . ?
C01Z C01G C018 120.5(3) . . ?
C01Z C01G H01M 119.7 . . ?
C018 C01G H01M 119.7 . . ?
C010 C01H C015 120.6(3) . . ?
C010 C01H H01N 119.7 . . ?
C015 C01H H01N 119.7 . . ?
C022 C01I C01P 118.7(3) . . ?
C022 C01I H01O 120.7 . . ?
C01P C01I H01O 120.7 . . ?
N009 C01L C01T 115.1(3) . . ?
N009 C01L H01T 108.5 . . ?
C01T C01L H01T 108.5 . . ?
N009 C01L H01U 108.5 . . ?
C01T C01L H01U 108.5 . . ?
H01T C01L H01U 107.5 . . ?
N003 C01M C01U 115.0(2) . . ?
N003 C01M H01V 108.5 . . ?
C01U C01M H01V 108.5 . . ?
N003 C01M H01W 108.5 . . ?
C01U C01M H01W 108.5 . . ?
H01V C01M H01W 107.5 . . ?
C026 C01O C00L 122.4(3) . . ?
C026 C01O H01Z 118.8 . . ?
C00L C01O H01Z 118.8 . . ?
C01I C01P C016 119.9(3) . . ?
C01I C01P H013 120.1 . . ?
C016 C01P H013 120.1 . . ?
N007 C01Q C024 114.4(3) . . ?
N007 C01Q H019 108.7 . . ?
C024 C01Q H019 108.7 . . ?
N007 C01Q H020 108.7 . . ?
C024 C01Q H020 108.7 . . ?
H019 C01Q H020 107.6 . . ?
C00V C01R C02B 109.1(3) . . ?
C00V C01R C02L 110.4(3) . . ?
C02B C01R C02L 110.8(3) . . ?
C00V C01R H021 108.8 . . ?
C02B C01R H021 108.8 . . ?
C02L C01R H021 108.8 . . ?
C028 C01T C02I 111.1(3) . . ?
C028 C01T C01L 111.2(3) . . ?
C02I C01T C01L 107.9(3) . . ?
C028 C01T H022 108.9 . . ?
C02I C01T H022 108.9 . . ?
C01L C01T H022 108.9 . . ?
C01M C01U C02A 111.3(3) . . ?
C01M C01U C02M 109.3(3) . . ?
C02A C01U C02M 111.3(3) . . ?
C01M C01U H023 108.3 . . ?
C02A C01U H023 108.3 . . ?
C02M C01U H023 108.3 . . ?
C00P C01V C027 123.3(3) . . ?
C00P C01V H024 118.4 . . ?
C027 C01V H024 118.4 . . ?
C027 C01W C029 119.3(3) . . ?
C027 C01W H025 120.3 . . ?
C029 C01W H025 120.3 . . ?
C00J B01X C5 108.43(18) . . ?
C00J B01X C00P 111.52(18) . . ?
C5 B01X C00P 108.99(19) . . ?
C00J B01X C00L 107.50(19) . . ?
C5 B01X C00L 108.66(18) . . ?
C00P B01X C00L 111.65(19) . . ?
C00Z C01Y C01F 120.0(3) . . ?
C00Z C01Y H026 120.0 . . ?
C01F C01Y H026 120.0 . . ?
C026 C01Z C01G 118.6(3) . . ?
C026 C01Z H027 120.7 . . ?
C01G C01Z H027 120.7 . . ?
C02J C020 C00Q 112.2(3) . . ?
C02J C020 C02F 110.8(3) . . ?
C00Q C020 C02F 107.9(3) . . ?
C02J C020 H02A 108.6 . . ?
C00Q C020 H02A 108.6 . . ?
C02F C020 H02A 108.6 . . ?
N006 C021 C2_2 106.3(2) . . ?
N006 C021 C4_1 106.0(4) . . ?
N006 C021 H02B 110.5 . . ?
C2_2 C021 H02B 110.5 . . ?
N006 C021 H02C 110.5 . . ?
C2_2 C021 H02C 110.5 . . ?
H02B C021 H02C 108.7 . . ?
C01I C022 C01A 120.5(3) . . ?
C01I C022 H02D 119.7 . . ?
C01A C022 H02D 119.7 . . ?
C01E C023 H02E 109.5 . . ?
C01E C023 H02F 109.5 . . ?
H02E C023 H02F 109.5 . . ?
C01E C023 H02G 109.5 . . ?
H02E C023 H02G 109.5 . . ?
H02F C023 H02G 109.5 . . ?
C02C C024 C01Q 111.4(3) . . ?
C02C C024 C02O 111.6(3) . . ?
C01Q C024 C02O 109.0(3) . . ?
C02C C024 H02H 108.2 . . ?
C01Q C024 H02H 108.2 . . ?
C02O C024 H02H 108.2 . . ?
C029 C025 C00P 123.6(3) . . ?
C029 C025 H02I 118.2 . . ?
C00P C025 H02I 118.2 . . ?
C01Z C026 C01O 120.8(3) . . ?
C01Z C026 H02J 119.6 . . ?
C01O C026 H02J 119.6 . . ?
C01W C027 C01V 120.5(3) . . ?
C01W C027 H02K 119.8 . . ?
C01V C027 H02K 119.8 . . ?
C01T C028 H02L 109.5 . . ?
C01T C028 H02M 109.5 . . ?
H02L C028 H02M 109.5 . . ?
C01T C028 H02N 109.5 . . ?
H02L C028 H02N 109.5 . . ?
H02M C028 H02N 109.5 . . ?
C01W C029 C025 119.5(3) . . ?
C01W C029 H029 120.3 . . ?
C025 C029 H029 120.3 . . ?
C01U C02A H02O 109.5 . . ?
C01U C02A H02P 109.5 . . ?
H02O C02A H02P 109.5 . . ?
C01U C02A H02Q 109.5 . . ?
H02O C02A H02Q 109.5 . . ?
H02P C02A H02Q 109.5 . . ?
C01R C02B H02R 109.5 . . ?
C01R C02B H02S 109.5 . . ?
H02R C02B H02S 109.5 . . ?
C01R C02B H02T 109.5 . . ?
H02R C02B H02T 109.5 . . ?
H02S C02B H02T 109.5 . . ?
C024 C02C H02U 109.5 . . ?
C024 C02C H02V 109.5 . . ?
H02U C02C H02V 109.5 . . ?
C024 C02C H02W 109.5 . . ?
H02U C02C H02W 109.5 . . ?
H02V C02C H02W 109.5 . . ?
N009 C02D C7_2 106.6(3) . . ?
N009 C02D C3_1 102.3(4) . . ?
N009 C02D H02X 110.4 . . ?
C7_2 C02D H02X 110.4 . . ?
N009 C02D H02Y 110.4 . . ?
C7_2 C02D H02Y 110.4 . . ?
H02X C02D H02Y 108.6 . . ?
N00B C02E C1_1 105.5(4) . . ?
N00B C02E C1_2 104.3(3) . . ?
N00B C02E H02Z 110.9 . . ?
C1_2 C02E H02Z 110.9 . . ?
N00B C02E H028 110.9 . . ?
C1_2 C02E H028 110.9 . . ?
H02Z C02E H028 108.9 . . ?
C020 C02F H030 109.5 . . ?
C020 C02F H031 109.5 . . ?
H030 C02F H031 109.5 . . ?
C020 C02F H032 109.5 . . ?
H030 C02F H032 109.5 . . ?
H031 C02F H032 109.5 . . ?
C01E C02G H033 109.5 . . ?
C01E C02G H034 109.5 . . ?
H033 C02G H034 109.5 . . ?
C01E C02G H035 109.5 . . ?
H033 C02G H035 109.5 . . ?
H034 C02G H035 109.5 . . ?
C01T C02I H038 109.5 . . ?
C01T C02I H039 109.5 . . ?
H038 C02I H039 109.5 . . ?
C01T C02I H03A 109.5 . . ?
H038 C02I H03A 109.5 . . ?
H039 C02I H03A 109.5 . . ?
C020 C02J H03B 109.5 . . ?
C020 C02J H03C 109.5 . . ?
H03B C02J H03C 109.5 . . ?
C020 C02J H03D 109.5 . . ?
H03B C02J H03D 109.5 . . ?
H03C C02J H03D 109.5 . . ?
C01R C02L H03G 109.5 . . ?
C01R C02L H03H 109.5 . . ?
H03G C02L H03H 109.5 . . ?
C01R C02L H03I 109.5 . . ?
H03G C02L H03I 109.5 . . ?
H03H C02L H03I 109.5 . . ?
C01U C02M H03J 109.5 . . ?
C01U C02M H03K 109.5 . . ?
H03J C02M H03K 109.5 . . ?
C01U C02M H03L 109.5 . . ?
H03J C02M H03L 109.5 . . ?
H03K C02M H03L 109.5 . . ?
C024 C02O H03O 109.5 . . ?
C024 C02O H03P 109.5 . . ?
H03O C02O H03P 109.5 . . ?
C024 C02O H03Q 109.5 . . ?
H03O C02O H03Q 109.5 . . ?
H03P C02O H03Q 109.5 . . ?
C02D C7_2 N008 104.8(3) . . ?
C02D C7_2 H03E_2 110.8 . . ?
N008 C7_2 H03E_2 110.8 . . ?
C02D C7_2 H03F_2 110.8 . . ?
N008 C7_2 H03F_2 110.8 . . ?
H03E_2 C7_2 H03F_2 108.9 . . ?
N008 C2_2 C021 107.0(3) . . ?
N008 C2_2 H036_2 110.3 . . ?
C021 C2_2 H036_2 110.3 . . ?
N008 C2_2 H037_2 110.3 . . ?
C021 C2_2 H037_2 110.3 . . ?
H036_2 C2_2 H037_2 108.6 . . ?
N008 C1_2 C02E 103.2(3) . . ?
N008 C1_2 H03M_2 111.1 . . ?
C02E C1_2 H03M_2 111.1 . . ?
N008 C1_2 H03N_2 111.1 . . ?
C02E C1_2 H03N_2 111.1 . . ?
H03M_2 C1_2 H03N_2 109.1 . . ?
N008 C3_1 C02D 95.3(6) . . ?
N008 C3_1 H3A_1 112.7 . . ?
C02D C3_1 H3A_1 112.7 . . ?
N008 C3_1 H3AB_1 112.7 . . ?
C02D C3_1 H3AB_1 112.7 . . ?
H3A_1 C3_1 H3AB_1 110.2 . . ?
N008 C4_1 C021 104.1(7) . . ?
N008 C4_1 H4A_1 110.9 . . ?
C021 C4_1 H4A_1 110.9 . . ?
N008 C4_1 H4AB_1 110.9 . . ?
C021 C4_1 H4AB_1 110.9 . . ?
H4A_1 C4_1 H4AB_1 109.0 . . ?
C02E C1_1 N008 96.4(7) . . ?
C02E C1_1 H1A_1 112.5 . . ?
N008 C1_1 H1A_1 112.5 . . ?
C02E C1_1 H1B_1 112.5 . . ?
N008 C1_1 H1B_1 112.5 . . ?
H1A_1 C1_1 H1B_1 110.0 . . ?
N003 C013 C1_4 105.9(2) . . ?
N003 C013 C2_3 108.2(12) . . ?
N003 C013 H01A 110.6 . . ?
C1_4 C013 H01A 110.6 . . ?
N003 C013 H01B 110.6 . . ?
C1_4 C013 H01B 110.6 . . ?
H01A C013 H01B 108.7 . . ?
N007 C01D C3_4 106.6(2) . . ?
N007 C01D C1_3 105.8(10) . . ?
N007 C01D H01I 110.4 . . ?
C3_4 C01D H01I 110.4 . . ?
N007 C01D H01J 110.4 . . ?
C3_4 C01D H01J 110.4 . . ?
H01I C01D H01J 108.6 . . ?
N004 C1_4 C013 105.5(2) . . ?
N004 C1_4 H01R_4 110.6 . . ?
C013 C1_4 H01R_4 110.6 . . ?
N004 C1_4 H01S_4 110.6 . . ?
C013 C1_4 H01S_4 110.6 . . ?
H01R_4 C1_4 H01S_4 108.8 . . ?
N004 C2_4 C019 106.1(2) . . ?
N004 C2_4 H01P_4 110.5 . . ?
C019 C2_4 H01P_4 110.5 . . ?
N004 C2_4 H01Q_4 110.5 . . ?
C019 C2_4 H01Q_4 110.5 . . ?
H01P_4 C2_4 H01Q_4 108.7 . . ?
C01D C3_4 N004 106.5(2) . . ?
C01D C3_4 H01X_4 110.4 . . ?
N004 C3_4 H01X_4 110.4 . . ?
C01D C3_4 H01Y_4 110.4 . . ?
N004 C3_4 H01Y_4 110.4 . . ?
H01X_4 C3_4 H01Y_4 108.6 . . ?
N005 C019 C3_3 110.8(12) . . ?
N005 C019 C2_4 106.3(2) . . ?
N005 C019 H01C 110.5 . . ?
C2_4 C019 H01C 110.5 . . ?
N005 C019 H01D 110.5 . . ?
C2_4 C019 H01D 110.5 . . ?
H01C C019 H01D 108.7 . . ?
N004 C1_3 C01D 99(2) . . ?
N004 C1_3 H1A_3 112.0 . . ?
C01D C1_3 H1A_3 112.0 . . ?
N004 C1_3 H1AB_3 112.0 . . ?
C01D C1_3 H1AB_3 112.0 . . ?
H1A_3 C1_3 H1AB_3 109.7 . . ?
C013 C2_3 N004 103(2) . . ?
C013 C2_3 H2A_3 111.2 . . ?
N004 C2_3 H2A_3 111.2 . . ?
C013 C2_3 H2B_3 111.2 . . ?
N004 C2_3 H2B_3 111.2 . . ?
H2A_3 C2_3 H2B_3 109.1 . . ?
C019 C3_3 N004 103(2) . . ?
C019 C3_3 H3A_3 111.1 . . ?
N004 C3_3 H3A_3 111.1 . . ?
C019 C3_3 H3B_3 111.1 . . ?
N004 C3_3 H3B_3 111.1 . . ?
H3A_3 C3_3 H3B_3 109.1 . . ?
 
_refine_diff_density_max    1.164
_refine_diff_density_min   -0.327
_refine_diff_density_rms    0.075



