data_9427

# Crystallographer: Patrick J. Carroll

# Compound 5.3(C7H8)

_audit_creation_date               2019-02-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_formula_moiety           'C37 H60 N3 P2 Sc Si, 3(C7 H8)'
_chemical_formula_sum              'C58 H84 N3 P2 Sc Si'
_chemical_formula_weight           958.27

loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sc' 'Sc' 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si' 'Si' 0.0817 0.0704 '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'

loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     13.215(2)
_cell_length_b                     15.972(3)
_cell_length_c                     16.231(3)
_cell_angle_alpha                  64.146(6)
_cell_angle_beta                   84.121(5)
_cell_angle_gamma                  66.561(5)
_cell_volume                       2818.1(9)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9941
_cell_measurement_temperature      100
_cell_measurement_theta_max        25.48
_cell_measurement_theta_min        2.55
_shelx_estimated_absorpt_T_max     0.983
_shelx_estimated_absorpt_T_min     0.957
_exptl_absorpt_coefficient_mu      0.246
_exptl_absorpt_correction_T_max    0.7456
_exptl_absorpt_correction_T_min    0.7079
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     'SADABS v2016/2'
_exptl_crystal_colour              'light yellow'
_exptl_crystal_density_diffrn      1.129
_exptl_crystal_description         block
_exptl_crystal_F_000               1036
_exptl_crystal_size_max            0.18
_exptl_crystal_size_mid            0.15
_exptl_crystal_size_min            0.07
_diffrn_reflns_av_R_equivalents    0.0683
_diffrn_reflns_av_unetI/netI       0.0602
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         21
_diffrn_reflns_limit_l_min         -20
_diffrn_reflns_number              73135
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.511
_diffrn_reflns_theta_min           1.399
_diffrn_ambient_temperature        100
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_device         'CCD area detector'
_diffrn_measurement_device_type    'Bruker APEXII'
_diffrn_measurement_method         'ω and φ scans'
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'sealed tube'
_reflns_number_gt                  8745
_reflns_number_total               12930
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'Bruker SAINT v8.38A'
_computing_data_collection         'Bruker APEX2 v2014.11-0'
_computing_data_reduction          'Bruker SAINT v8.38A'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.891
_refine_diff_density_min           -0.555
_refine_diff_density_rms           0.070
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.035
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       598
_refine_ls_number_reflns           12930
_refine_ls_number_restraints       162
_refine_ls_R_factor_all            0.0981
_refine_ls_R_factor_gt             0.0579
_refine_ls_restrained_S_all        1.066
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0779P)²+2.2896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1452
_refine_ls_wR_factor_ref           0.1652
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual

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
 Sc1 Sc 0.60795(4) 0.61981(4) 0.24485(3) 0.01876(12) Uani 1 1 d . . . . .
 P1 P 0.56177(6) 0.46035(5) 0.26046(4) 0.02114(15) Uani 1 1 d . . . . .
 P2 P 0.50939(6) 0.81948(5) 0.21358(5) 0.02235(16) Uani 1 1 d . . . . .
 Si1 Si 0.80920(7) 0.63528(7) 0.07937(6) 0.0322(2) Uani 1 1 d . . . . .
 N1 N 0.42855(17) 0.65791(16) 0.25901(14) 0.0197(4) Uani 1 1 d . . . . .
 N2 N 0.75659(17) 0.50865(16) 0.33193(14) 0.0210(5) Uani 1 1 d . . . . .
 N3 N 0.9038(2) 0.4471(2) 0.57738(16) 0.0353(6) Uani 1 1 d . . . . .
 C1 C 0.3655(2) 0.6246(2) 0.22542(16) 0.0224(5) Uani 1 1 d . . . . .
 C2 C 0.4166(2) 0.5319(2) 0.21799(17) 0.0240(6) Uani 1 1 d . . . . .
 C3 C 0.3569(2) 0.5018(2) 0.17784(19) 0.0310(6) Uani 1 1 d . . . . .
 H3 H 0.392947 0.439377 0.173485 0.037 Uiso 1 1 calc R . . . .
 C4 C 0.2464(2) 0.5603(3) 0.14411(19) 0.0337(7) Uani 1 1 d . . . . .
 C5 C 0.1963(2) 0.6504(2) 0.15325(19) 0.0323(7) Uani 1 1 d . . . . .
 H5 H 0.120614 0.691462 0.131603 0.039 Uiso 1 1 calc R . . . .
 C6 C 0.2528(2) 0.6820(2) 0.19271(18) 0.0276(6) Uani 1 1 d . . . . .
 H6 H 0.215087 0.743718 0.197981 0.033 Uiso 1 1 calc R . . . .
 C7 C 0.1842(3) 0.5269(3) 0.1001(3) 0.0503(10) Uani 1 1 d . . . . .
 H7a H 0.236333 0.469441 0.089266 0.075 Uiso 1 1 calc GR . . . .
 H7b H 0.145753 0.583023 0.041440 0.075 Uiso 1 1 calc GR . . . .
 H7c H 0.129916 0.506439 0.140980 0.075 Uiso 1 1 calc GR . . . .
 C8 C 0.3736(2) 0.71994(19) 0.30378(16) 0.0208(5) Uani 1 1 d . . . . .
 C9 C 0.4045(2) 0.79925(19) 0.29291(17) 0.0222(5) Uani 1 1 d . . . . .
 C10 C 0.3577(2) 0.8549(2) 0.34366(19) 0.0277(6) Uani 1 1 d . . . . .
 H10 H 0.380791 0.906948 0.336117 0.033 Uiso 1 1 calc R . . . .
 C11 C 0.2791(2) 0.8373(2) 0.40456(19) 0.0291(6) Uani 1 1 d . . . . .
 C12 C 0.2473(2) 0.7603(2) 0.41356(18) 0.0269(6) Uani 1 1 d . . . . .
 H12 H 0.193058 0.746699 0.454435 0.032 Uiso 1 1 calc R . . . .
 C13 C 0.2924(2) 0.7032(2) 0.36492(17) 0.0237(6) Uani 1 1 d . . . . .
 H13 H 0.268226 0.651709 0.372835 0.028 Uiso 1 1 calc R . . . .
 C14 C 0.2312(3) 0.8984(2) 0.4591(2) 0.0425(8) Uani 1 1 d . . . . .
 H14a H 0.269643 0.943173 0.448125 0.064 Uiso 1 1 calc GR . . . .
 H14b H 0.240677 0.852541 0.524705 0.064 Uiso 1 1 calc GR . . . .
 H14c H 0.152178 0.939183 0.439807 0.064 Uiso 1 1 calc GR . . . .
 C15 C 0.6221(2) 0.3789(2) 0.2001(2) 0.0301(6) Uani 1 1 d . . . . .
 H15 H 0.577477 0.337959 0.209498 0.036 Uiso 1 1 calc R . . . .
 C16 C 0.6197(3) 0.4431(3) 0.0967(2) 0.0382(7) Uani 1 1 d . . . . .
 H16a H 0.543306 0.490035 0.071991 0.057 Uiso 1 1 calc GR . . . .
 H16b H 0.648605 0.398726 0.065642 0.057 Uiso 1 1 calc GR . . . .
 H16c H 0.665547 0.481622 0.086534 0.057 Uiso 1 1 calc GR . . . .
 C17 C 0.7406(3) 0.3068(3) 0.2416(2) 0.0399(8) Uani 1 1 d . . . . .
 H17a H 0.782185 0.345723 0.241431 0.060 Uiso 1 1 calc GR . . . .
 H17b H 0.776260 0.269313 0.204975 0.060 Uiso 1 1 calc GR . . . .
 H17c H 0.739288 0.258993 0.304819 0.060 Uiso 1 1 calc GR . . . .
 C18 C 0.5606(2) 0.3695(2) 0.38136(17) 0.0230(5) Uani 1 1 d . . . . .
 H18 H 0.639475 0.325651 0.406241 0.028 Uiso 1 1 calc R . . . .
 C19 C 0.5041(3) 0.2997(2) 0.3904(2) 0.0358(7) Uani 1 1 d . . . . .
 H19a H 0.425683 0.339963 0.368510 0.054 Uiso 1 1 calc GR . . . .
 H19b H 0.510751 0.251537 0.455030 0.054 Uiso 1 1 calc GR . . . .
 H19c H 0.539628 0.262533 0.353564 0.054 Uiso 1 1 calc GR . . . .
 C20 C 0.5097(2) 0.4269(2) 0.43971(17) 0.0247(6) Uani 1 1 d . . . . .
 H20a H 0.550527 0.467847 0.435738 0.037 Uiso 1 1 calc GR . . . .
 H20b H 0.513706 0.378513 0.503836 0.037 Uiso 1 1 calc GR . . . .
 H20c H 0.432077 0.471206 0.417070 0.037 Uiso 1 1 calc GR . . . .
 C21 C 0.4277(2) 0.9160(2) 0.10153(19) 0.0312(7) Uani 1 1 d . . . . .
 H21 H 0.482278 0.926186 0.054574 0.037 Uiso 1 1 calc R . . . .
 C22 C 0.3576(3) 0.8746(3) 0.0726(2) 0.0422(8) Uani 1 1 d . . . . .
 H22a H 0.405160 0.808686 0.074030 0.063 Uiso 1 1 calc GR . . . .
 H22b H 0.322652 0.921925 0.010254 0.063 Uiso 1 1 calc GR . . . .
 H22c H 0.300214 0.866889 0.115223 0.063 Uiso 1 1 calc GR . . . .
 C23 C 0.3565(3) 1.0199(2) 0.0988(2) 0.0467(9) Uani 1 1 d . . . . .
 H23a H 0.304070 1.012785 0.146040 0.070 Uiso 1 1 calc GR . . . .
 H23b H 0.315717 1.065394 0.038141 0.070 Uiso 1 1 calc GR . . . .
 H23c H 0.404298 1.048123 0.110319 0.070 Uiso 1 1 calc GR . . . .
 C24 C 0.5680(2) 0.8894(2) 0.24539(19) 0.0272(6) Uani 1 1 d . . . . .
 H24 H 0.505824 0.949964 0.247209 0.033 Uiso 1 1 calc R . . . .
 C25 C 0.6435(3) 0.9259(2) 0.1725(2) 0.0380(7) Uani 1 1 d . . . . .
 H25a H 0.701433 0.867711 0.166193 0.057 Uiso 1 1 calc GR . . . .
 H25b H 0.677746 0.959903 0.191247 0.057 Uiso 1 1 calc GR . . . .
 H25c H 0.599626 0.973379 0.113419 0.057 Uiso 1 1 calc GR . . . .
 C26 C 0.6329(3) 0.8243(2) 0.3402(2) 0.0335(7) Uani 1 1 d . . . . .
 H26a H 0.586240 0.796203 0.385385 0.050 Uiso 1 1 calc GR . . . .
 H26b H 0.654797 0.866236 0.358310 0.050 Uiso 1 1 calc GR . . . .
 H26c H 0.699235 0.768967 0.337589 0.050 Uiso 1 1 calc GR . . . .
 C27 C 0.7086(2) 0.57500(19) 0.36977(17) 0.0211(5) Uani 1 1 d . . . . .
 C28 C 0.7582(2) 0.5550(2) 0.45197(17) 0.0233(6) Uani 1 1 d . . . . .
 H28 H 0.725548 0.600999 0.478776 0.028 Uiso 1 1 calc R . . . .
 C29 C 0.8551(2) 0.4687(2) 0.49599(17) 0.0235(6) Uani 1 1 d . . . . .
 C30 C 0.9012(2) 0.4036(2) 0.45275(18) 0.0261(6) Uani 1 1 d . . . . .
 H30 H 0.967672 0.345060 0.478972 0.031 Uiso 1 1 calc R . . . .
 C31 C 0.8496(2) 0.4253(2) 0.37293(18) 0.0271(6) Uani 1 1 d . . . . .
 H31 H 0.880343 0.379944 0.345262 0.033 Uiso 1 1 calc R . . . .
 C32 C 0.8560(3) 0.5134(3) 0.6221(2) 0.0398(8) Uani 1 1 d . . . . .
 H32a H 0.846871 0.582565 0.579042 0.060 Uiso 1 1 calc GR . . . .
 H32b H 0.905096 0.490136 0.675843 0.060 Uiso 1 1 calc GR . . . .
 H32c H 0.783660 0.512552 0.641787 0.060 Uiso 1 1 calc GR . . . .
 C33 C 0.9983(3) 0.3527(3) 0.6245(2) 0.0442(8) Uani 1 1 d . . . . .
 H33a H 0.979569 0.295710 0.634293 0.066 Uiso 1 1 calc GR . . . .
 H33b H 1.017606 0.347016 0.683964 0.066 Uiso 1 1 calc GR . . . .
 H33c H 1.061440 0.351731 0.587034 0.066 Uiso 1 1 calc GR . . . .
 C34 C 0.6626(2) 0.6658(2) 0.10041(18) 0.0281(6) Uani 1 1 d . . . . .
 H34a H 0.634311 0.635904 0.070626 0.034 Uiso 1 1 calc R . . . .
 H34b H 0.623445 0.740173 0.067050 0.034 Uiso 1 1 calc R . . . .
 C35 C 0.8719(3) 0.6806(3) 0.1420(3) 0.0520(10) Uani 1 1 d . . . . .
 H35a H 0.842413 0.754769 0.112308 0.078 Uiso 1 1 calc GR . . . .
 H35b H 0.952476 0.653483 0.140424 0.078 Uiso 1 1 calc GR . . . .
 H35c H 0.853336 0.657222 0.206021 0.078 Uiso 1 1 calc GR . . . .
 C36 C 0.8350(3) 0.6953(3) -0.0453(2) 0.0514(9) Uani 1 1 d . . . . .
 H36a H 0.805252 0.672332 -0.080534 0.077 Uiso 1 1 calc GR . . . .
 H36b H 0.914844 0.675695 -0.050794 0.077 Uiso 1 1 calc GR . . . .
 H36c H 0.798440 0.769176 -0.069472 0.077 Uiso 1 1 calc GR . . . .
 C37 C 0.8923(2) 0.4956(2) 0.1199(2) 0.0352(7) Uani 1 1 d . . . . .
 H37a H 0.894389 0.461228 0.186982 0.053 Uiso 1 1 calc GR . . . .
 H37b H 0.967916 0.484120 0.101659 0.053 Uiso 1 1 calc GR . . . .
 H37c H 0.857974 0.468614 0.092186 0.053 Uiso 1 1 calc GR . . . .
 C38 C 0.8559(2) 0.7693(2) 0.61671(18) 0.0512(14) Uani 0.75 1 d . U P A 1
 C39 C 0.8191(3) 0.8009(3) 0.5264(2) 0.0493(11) Uani 0.75 1 d G U P A 1
 H39 H 0.765734 0.780581 0.514558 0.059 Uiso 0.75 1 calc R . P A 1
 C40 C 0.8605(3) 0.8623(3) 0.45345(18) 0.0547(13) Uani 0.75 1 d G U P A 1
 H40 H 0.835472 0.883767 0.391944 0.066 Uiso 0.75 1 calc R . P A 1
 C41 C 0.9388(3) 0.8921(2) 0.4708(2) 0.0579(14) Uani 0.75 1 d G U P A 1
 H41 H 0.967079 0.933931 0.421162 0.069 Uiso 0.75 1 calc R . P A 1
 C42 C 0.9756(3) 0.8606(3) 0.5611(3) 0.065(3) Uani 0.75 1 d G U P A 1
 H42 H 1.028919 0.880896 0.572969 0.078 Uiso 0.75 1 calc R . P A 1
 C43 C 0.9341(3) 0.7991(3) 0.6341(2) 0.0552(16) Uani 0.75 1 d G U P A 1
 H43 H 0.959217 0.777629 0.695604 0.066 Uiso 0.75 1 calc R . P A 1
 C44 C 0.8100(4) 0.7015(3) 0.6972(2) 0.0729(17) Uani 0.75 1 d G U P A 1
 H44a H 0.756320 0.687824 0.673138 0.109 Uiso 0.75 1 calc R . P A 1
 H44b H 0.871006 0.637531 0.733878 0.109 Uiso 0.75 1 calc R . P A 1
 H44c H 0.773666 0.736116 0.735946 0.109 Uiso 0.75 1 calc R . P A 1
 C38' C 0.8935(7) 0.8593(7) 0.5057(5) 0.044(3) Uani 0.25 1 d . U P B 2
 C39' C 0.9599(9) 0.8536(10) 0.5710(7) 0.046(5) Uani 0.25 1 d G U P B 2
 H39' H 1.012022 0.884268 0.551872 0.055 Uiso 0.25 1 calc R . P B 2
 C40' C 0.9499(11) 0.8028(11) 0.6644(6) 0.069(6) Uani 0.25 1 d G U P B 2
 H40' H 0.995127 0.798920 0.708893 0.082 Uiso 0.25 1 calc R . P B 2
 C41' C 0.8734(10) 0.7577(8) 0.6925(5) 0.067(5) Uani 0.25 1 d G U P B 2
 H41' H 0.866586 0.723141 0.756129 0.081 Uiso 0.25 1 calc R . P B 2
 C42' C 0.8070(9) 0.7634(9) 0.6272(7) 0.051(4) Uani 0.25 1 d G U P B 2
 H42' H 0.754901 0.732694 0.646304 0.061 Uiso 0.25 1 calc R . P B 2
 C43' C 0.8170(8) 0.8142(9) 0.5338(6) 0.0493(11) Uani 0.25 1 d G . P B 2
 H43' H 0.771795 0.818050 0.489294 0.059 Uiso 0.25 1 calc R . P B 2
 C44' C 0.9046(12) 0.9153(10) 0.4025(6) 0.086(6) Uani 0.25 1 d G U P B 2
 H44a' H 0.961588 0.942295 0.394925 0.129 Uiso 0.25 1 calc R . P B 2
 H44b' H 0.925633 0.868199 0.374398 0.129 Uiso 0.25 1 calc R . P B 2
 H44c' H 0.833638 0.971188 0.372705 0.129 Uiso 0.25 1 calc R . P B 2
 C45 C 0.96271(19) -0.0125(2) 0.13767(18) 0.0722(13) Uani 1 1 d . U . . .
 C46 C 0.9054(3) 0.0886(2) 0.07681(18) 0.0946(18) Uani 1 1 d G U . . .
 H46 H 0.852730 0.105573 0.030447 0.113 Uiso 1 1 calc R . . . .
 C47 C 0.9253(3) 0.16464(19) 0.0840(2) 0.110(2) Uani 1 1 d G U . . .
 H47 H 0.886251 0.233481 0.042596 0.132 Uiso 1 1 calc R . . . .
 C48 C 1.0026(3) 0.1396(3) 0.1521(3) 0.109(2) Uani 1 1 d G U . . .
 H48 H 1.016226 0.191467 0.157033 0.131 Uiso 1 1 calc R . . . .
 C49 C 1.0600(3) 0.0386(3) 0.2130(2) 0.1015(19) Uani 1 1 d G U . . .
 H49 H 1.112638 0.021535 0.259314 0.122 Uiso 1 1 calc R . . . .
 C50 C 1.0400(2) -0.0375(2) 0.20577(19) 0.0765(14) Uani 1 1 d G U . . .
 H50 H 1.079039 -0.106378 0.247237 0.092 Uiso 1 1 calc R . . . .
 C51 C 0.9407(3) -0.0965(3) 0.1297(3) 0.120(2) Uani 1 1 d G U . . .
 H51a H 0.987476 -0.162587 0.177320 0.180 Uiso 1 1 calc R . . . .
 H51b H 0.862613 -0.085623 0.137761 0.180 Uiso 1 1 calc R . . . .
 H51c H 0.957861 -0.094894 0.068967 0.180 Uiso 1 1 calc R . . . .
 C52 C 0.5107(3) 0.1088(2) 0.2958(2) 0.0905(17) Uani 1 1 d . U . . .
 C53 C 0.4545(3) 0.1706(2) 0.2085(3) 0.105(2) Uani 1 1 d G U . . .
 H53 H 0.377476 0.187707 0.200460 0.126 Uiso 1 1 calc R . . . .
 C54 C 0.5114(4) 0.2073(2) 0.1330(2) 0.121(3) Uani 1 1 d G U . . .
 H54 H 0.473129 0.249377 0.073546 0.145 Uiso 1 1 calc R . . . .
 C55 C 0.6245(4) 0.1821(2) 0.1448(2) 0.114(2) Uani 1 1 d G U . . .
 H55 H 0.663251 0.207118 0.093372 0.137 Uiso 1 1 calc R . . . .
 C56 C 0.6807(3) 0.1203(2) 0.2321(3) 0.0909(17) Uani 1 1 d G U . . .
 H56 H 0.757705 0.103259 0.240122 0.109 Uiso 1 1 calc R . . . .
 C57 C 0.6238(3) 0.0836(2) 0.3076(2) 0.0759(14) Uani 1 1 d G U . . .
 H57 H 0.662081 0.041520 0.367019 0.091 Uiso 1 1 calc R . . . .
 C58 C 0.4479(4) 0.0683(3) 0.3791(3) 0.127(2) Uani 1 1 d G U . . .
 H58a H 0.369806 0.092919 0.358926 0.191 Uiso 1 1 calc R . . . .
 H58b H 0.480295 -0.005930 0.407326 0.191 Uiso 1 1 calc R . . . .
 H58c H 0.453530 0.092010 0.424208 0.191 Uiso 1 1 calc R . . . .


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
 Sc1 P1 2.7506(10) . ?
 Sc1 P2 2.7466(10) . ?
 Sc1 N1 2.215(2) . ?
 Sc1 N2 2.148(2) . ?
 Sc1 C27 2.219(3) . ?
 Sc1 C34 2.265(3) . ?
 P1 C2 1.817(3) . ?
 P1 C15 1.848(3) . ?
 P1 C18 1.867(3) . ?
 P2 C9 1.820(3) . ?
 P2 C21 1.866(3) . ?
 P2 C24 1.840(3) . ?
 Si1 C34 1.835(3) . ?
 Si1 C35 1.880(4) . ?
 Si1 C36 1.887(3) . ?
 Si1 C37 1.880(3) . ?
 N1 C1 1.405(3) . ?
 N1 C8 1.409(3) . ?
 N2 C27 1.362(3) . ?
 N2 C31 1.349(3) . ?
 N3 C29 1.371(3) . ?
 N3 C32 1.447(4) . ?
 N3 C33 1.452(4) . ?
 C1 C2 1.416(4) . ?
 C1 C6 1.411(4) . ?
 C2 C3 1.400(4) . ?
 C3 C4 1.391(4) . ?
 C4 C5 1.393(4) . ?
 C4 C7 1.508(4) . ?
 C5 C6 1.379(4) . ?
 C8 C9 1.416(4) . ?
 C8 C13 1.409(4) . ?
 C9 C10 1.396(4) . ?
 C10 C11 1.384(4) . ?
 C11 C12 1.397(4) . ?
 C11 C14 1.512(4) . ?
 C12 C13 1.382(4) . ?
 C15 C16 1.534(4) . ?
 C15 C17 1.528(4) . ?
 C18 C19 1.523(4) . ?
 C18 C20 1.525(4) . ?
 C21 C22 1.536(4) . ?
 C21 C23 1.531(4) . ?
 C24 C25 1.535(4) . ?
 C24 C26 1.533(4) . ?
 C27 C28 1.397(4) . ?
 C28 C29 1.406(4) . ?
 C29 C30 1.411(4) . ?
 C30 C31 1.366(4) . ?
 C38 C39 1.3951 . ?
 C38 C43 1.3949 . ?
 C38 C44 1.5402 . ?
 C39 C40 1.3948 . ?
 C40 C41 1.3953 . ?
 C41 C42 1.3948 . ?
 C42 C43 1.3953 . ?
 C38' C39' 1.3952 . ?
 C38' C43' 1.3947 . ?
 C38' C44' 1.5404 . ?
 C39' C40' 1.3950 . ?
 C40' C41' 1.3947 . ?
 C41' C42' 1.3955 . ?
 C42' C43' 1.3949 . ?
 C45 C46 1.3949 . ?
 C45 C50 1.3952 . ?
 C45 C51 1.5402 . ?
 C46 C47 1.3948 . ?
 C47 C48 1.3952 . ?
 C48 C49 1.3949 . ?
 C49 C50 1.3949 . ?
 C52 C53 1.3952 . ?
 C52 C57 1.3950 . ?
 C52 C58 1.5400 . ?
 C53 C54 1.3950 . ?
 C54 C55 1.3949 . ?
 C55 C56 1.3950 . ?
 C56 C57 1.3949 . ?

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
 P2 Sc1 P1 142.54(3) . . ?
 N1 Sc1 P1 71.38(6) . . ?
 N1 Sc1 P2 72.13(6) . . ?
 N1 Sc1 C27 115.56(9) . . ?
 N1 Sc1 C34 117.06(9) . . ?
 N2 Sc1 P1 86.91(6) . . ?
 N2 Sc1 P2 125.89(6) . . ?
 N2 Sc1 N1 134.97(8) . . ?
 N2 Sc1 C27 36.31(8) . . ?
 N2 Sc1 C34 104.71(9) . . ?
 C27 Sc1 P1 109.85(7) . . ?
 C27 Sc1 P2 93.27(7) . . ?
 C27 Sc1 C34 125.60(10) . . ?
 C34 Sc1 P1 98.89(8) . . ?
 C34 Sc1 P2 90.20(8) . . ?
 C2 P1 Sc1 97.31(9) . . ?
 C2 P1 C15 106.41(12) . . ?
 C2 P1 C18 104.52(12) . . ?
 C15 P1 Sc1 127.77(10) . . ?
 C15 P1 C18 103.94(13) . . ?
 C18 P1 Sc1 114.22(8) . . ?
 C9 P2 Sc1 93.36(9) . . ?
 C9 P2 C21 103.92(13) . . ?
 C9 P2 C24 105.63(13) . . ?
 C21 P2 Sc1 119.25(10) . . ?
 C24 P2 Sc1 127.20(9) . . ?
 C24 P2 C21 103.45(13) . . ?
 C34 Si1 C35 109.50(15) . . ?
 C34 Si1 C36 114.44(15) . . ?
 C34 Si1 C37 112.90(14) . . ?
 C35 Si1 C36 106.65(19) . . ?
 C37 Si1 C35 107.56(16) . . ?
 C37 Si1 C36 105.38(15) . . ?
 C1 N1 Sc1 124.03(17) . . ?
 C1 N1 C8 117.6(2) . . ?
 C8 N1 Sc1 118.34(16) . . ?
 C27 N2 Sc1 74.66(14) . . ?
 C31 N2 Sc1 164.09(18) . . ?
 C31 N2 C27 120.9(2) . . ?
 C29 N3 C32 120.6(2) . . ?
 C29 N3 C33 120.6(3) . . ?
 C32 N3 C33 118.6(2) . . ?
 N1 C1 C2 119.9(2) . . ?
 N1 C1 C6 123.3(3) . . ?
 C6 C1 C2 116.7(2) . . ?
 C1 C2 P1 115.48(19) . . ?
 C3 C2 P1 124.1(2) . . ?
 C3 C2 C1 120.4(2) . . ?
 C4 C3 C2 122.1(3) . . ?
 C3 C4 C5 117.0(3) . . ?
 C3 C4 C7 121.2(3) . . ?
 C5 C4 C7 121.8(3) . . ?
 C6 C5 C4 122.2(3) . . ?
 C5 C6 C1 121.5(3) . . ?
 N1 C8 C9 119.9(2) . . ?
 N1 C8 C13 123.0(2) . . ?
 C13 C8 C9 117.0(2) . . ?
 C8 C9 P2 116.23(19) . . ?
 C10 C9 P2 123.5(2) . . ?
 C10 C9 C8 120.2(2) . . ?
 C11 C10 C9 122.5(3) . . ?
 C10 C11 C12 117.0(3) . . ?
 C10 C11 C14 121.0(3) . . ?
 C12 C11 C14 122.0(3) . . ?
 C13 C12 C11 122.1(3) . . ?
 C12 C13 C8 121.2(3) . . ?
 C16 C15 P1 110.8(2) . . ?
 C17 C15 P1 109.05(19) . . ?
 C17 C15 C16 110.9(2) . . ?
 C19 C18 P1 114.05(19) . . ?
 C19 C18 C20 111.2(2) . . ?
 C20 C18 P1 109.95(18) . . ?
 C22 C21 P2 110.07(19) . . ?
 C23 C21 P2 114.8(2) . . ?
 C23 C21 C22 111.1(3) . . ?
 C25 C24 P2 109.7(2) . . ?
 C26 C24 P2 111.70(19) . . ?
 C26 C24 C25 110.0(2) . . ?
 N2 C27 Sc1 69.02(14) . . ?
 N2 C27 C28 118.5(2) . . ?
 C28 C27 Sc1 171.9(2) . . ?
 C27 C28 C29 121.7(2) . . ?
 N3 C29 C28 122.4(2) . . ?
 N3 C29 C30 120.6(2) . . ?
 C28 C29 C30 117.0(2) . . ?
 C31 C30 C29 119.5(2) . . ?
 N2 C31 C30 122.4(3) . . ?
 Si1 C34 Sc1 121.39(14) . . ?
 C39 C38 C44 120.0 . . ?
 C43 C38 C39 120.0 . . ?
 C43 C38 C44 120.0 . . ?
 C40 C39 C38 120.0 . . ?
 C39 C40 C41 120.0 . . ?
 C42 C41 C40 120.0 . . ?
 C41 C42 C43 120.0 . . ?
 C38 C43 C42 120.0 . . ?
 C39' C38' C44' 120.0 . . ?
 C43' C38' C39' 120.0 . . ?
 C43' C38' C44' 120.0 . . ?
 C40' C39' C38' 120.0 . . ?
 C41' C40' C39' 120.0 . . ?
 C40' C41' C42' 120.0 . . ?
 C43' C42' C41' 120.0 . . ?
 C38' C43' C42' 120.0 . . ?
 C46 C45 C50 120.0 . . ?
 C46 C45 C51 120.0 . . ?
 C50 C45 C51 120.0 . . ?
 C47 C46 C45 120.0 . . ?
 C46 C47 C48 120.0 . . ?
 C49 C48 C47 120.0 . . ?
 C50 C49 C48 120.0 . . ?
 C49 C50 C45 120.0 . . ?
 C53 C52 C58 120.0 . . ?
 C57 C52 C53 120.0 . . ?
 C57 C52 C58 120.0 . . ?
 C54 C53 C52 120.0 . . ?
 C55 C54 C53 120.0 . . ?
 C54 C55 C56 120.0 . . ?
 C57 C56 C55 120.0 . . ?
 C56 C57 C52 120.0 . . ?