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

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

data_ep390
_database_code_depnum_ccdc_archive 'CCDC 2090428'
loop_
_audit_author_name
_audit_author_address
'Benjamin S. Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_audit_creation_date             2020-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 B N7'
_chemical_formula_sum            'C30 H28 B N7'
_chemical_formula_weight         497.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

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

_cell_length_a                   9.2828(10)
_cell_length_b                   12.5090(14)
_cell_length_c                   12.9773(14)
_cell_angle_alpha                118.2260(10)
_cell_angle_beta                 96.3920(10)
_cell_angle_gamma                94.6160(10)
_cell_volume                     1304.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0425 before and 0.0404 after correction.
The Ratio of minimum to maximum transmission is 0.9635.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Neat toluene'
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.202
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46401
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         1.807
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5102
_reflns_number_total             6500
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+0.5585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1146
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5A), C6(H6), C26(H26), C21(H21), C20(H20), C18(H18), C27(H27),
 C28(H28), C25(H25), C22(H22), C23(H23), C19(H19), C17(H17), C9(H9), C16(H16),
 C14(H14), C15(H15), C12(H12), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N4 N 0.75514(12) 0.72308(10) 0.11923(9) 0.0218(2) Uani 1 1 d . . . . .
N5 N 0.82192(12) 0.76915(9) 0.43426(9) 0.0198(2) Uani 1 1 d . . . . .
N2 N 0.57446(12) 0.70099(10) 0.24053(9) 0.0210(2) Uani 1 1 d . . . . .
N1 N 0.53854(12) 0.70871(11) 0.34258(10) 0.0264(2) Uani 1 1 d . . . . .
N6 N 0.68779(14) 0.94720(10) 0.63175(11) 0.0304(3) Uani 1 1 d . . . . .
N3 N 0.78119(14) 0.84449(10) 0.15033(11) 0.0296(3) Uani 1 1 d . . . . .
N7 N 0.73946(16) 0.59873(12) 0.50686(12) 0.0384(3) Uani 1 1 d . . . . .
C3 C 0.91249(14) 0.82150(11) 0.53998(11) 0.0207(2) Uani 1 1 d . . . . .
C24 C 0.75155(14) 0.53868(11) 0.16099(11) 0.0213(2) Uani 1 1 d . . . . .
C7 C 0.85465(13) 0.76311(11) 0.33283(11) 0.0196(2) Uani 1 1 d . . . . .
C4 C 1.05117(14) 0.87651(12) 0.54759(12) 0.0248(3) Uani 1 1 d . . . . .
H4 H 1.117724 0.915432 0.620666 0.030 Uiso 1 1 calc R . . . .
C5 C 1.09219(14) 0.87412(12) 0.44634(13) 0.0259(3) Uani 1 1 d . . . . .
H5A H 1.187158 0.912149 0.450709 0.031 Uiso 1 1 calc R . . . .
C6 C 0.99586(14) 0.81693(12) 0.33984(12) 0.0238(3) Uani 1 1 d . . . . .
H6 H 1.025728 0.814178 0.271049 0.029 Uiso 1 1 calc R . . . .
C13 C 0.70476(14) 0.85525(12) 0.65488(11) 0.0238(3) Uani 1 1 d . . . . .
C26 C 0.64684(15) 0.45404(12) 0.16398(12) 0.0258(3) Uani 1 1 d . . . . .
H26 H 0.564014 0.481868 0.200242 0.031 Uiso 1 1 calc R . . . .
C21 C 0.73144(15) 0.65256(13) -0.00021(12) 0.0261(3) Uani 1 1 d . . . . .
H21 H 0.710081 0.565489 -0.042794 0.031 Uiso 1 1 calc R . . . .
C8 C 0.83939(15) 0.67231(13) 0.60454(12) 0.0274(3) Uani 1 1 d . . . . .
C2 C 0.85370(14) 0.80921(12) 0.63996(11) 0.0236(3) Uani 1 1 d . . . . .
C20 C 0.39290(15) 0.70009(13) 0.32970(13) 0.0304(3) Uani 1 1 d . . . . .
H20 H 0.337174 0.703296 0.387962 0.037 Uiso 1 1 calc R . . . .
C18 C 0.45219(15) 0.68627(13) 0.16602(12) 0.0273(3) Uani 1 1 d . . . . .
H18 H 0.448630 0.677643 0.088970 0.033 Uiso 1 1 calc R . . . .
C27 C 0.88640(16) 0.36837(13) 0.06051(13) 0.0310(3) Uani 1 1 d . . . . .
H27 H 0.970123 0.340362 0.025754 0.037 Uiso 1 1 calc R . . . .
C29 C 0.77884(17) 0.28503(13) 0.06118(12) 0.0299(3) Uani 1 1 d . . . . .
C28 C 0.66000(16) 0.33007(13) 0.11544(13) 0.0295(3) Uani 1 1 d . . . . .
H28 H 0.586491 0.275454 0.119528 0.035 Uiso 1 1 calc R . . . .
C25 C 0.87347(15) 0.49214(13) 0.10989(12) 0.0274(3) Uani 1 1 d . . . . .
H25 H 0.949655 0.547012 0.109016 0.033 Uiso 1 1 calc R . . . .
C22 C 0.74346(16) 0.72795(15) -0.04943(13) 0.0323(3) Uani 1 1 d . . . . .
H22 H 0.733276 0.705067 -0.131179 0.039 Uiso 1 1 calc R . . . .
C23 C 0.77405(17) 0.84588(14) 0.04793(14) 0.0335(3) Uani 1 1 d . . . . .
H23 H 0.788137 0.918679 0.041937 0.040 Uiso 1 1 calc R . . . .
C19 C 0.33318(15) 0.68583(14) 0.22034(13) 0.0328(3) Uani 1 1 d . . . . .
H19 H 0.232643 0.677597 0.189775 0.039 Uiso 1 1 calc R . . . .
C17 C 0.56409(18) 0.99673(13) 0.65289(14) 0.0353(3) Uani 1 1 d . . . . .
H17 H 0.550406 1.060946 0.634939 0.042 Uiso 1 1 calc R . . . .
C1 C 0.95731(17) 0.89029(15) 0.75876(12) 0.0349(3) Uani 1 1 d . . . . .
H1A H 1.053974 0.863730 0.753564 0.052 Uiso 1 1 calc GR . . . .
H1B H 0.917198 0.882749 0.822160 0.052 Uiso 1 1 calc GR . . . .
H1C H 0.966788 0.976073 0.776285 0.052 Uiso 1 1 calc GR . . . .
C9 C 0.92424(19) 0.62521(17) 0.66313(15) 0.0405(4) Uani 1 1 d . . . . .
H9 H 0.993560 0.678044 0.732605 0.049 Uiso 1 1 calc R . . . .
C16 C 0.45579(17) 0.96020(15) 0.69902(14) 0.0367(3) Uani 1 1 d . . . . .
H16 H 0.371219 0.999504 0.714710 0.044 Uiso 1 1 calc R . . . .
C14 C 0.59951(17) 0.81004(16) 0.69838(15) 0.0375(4) Uani 1 1 d . . . . .
H14 H 0.613045 0.742977 0.711952 0.045 Uiso 1 1 calc R . . . .
C15 C 0.47439(19) 0.86474(17) 0.72156(16) 0.0446(4) Uani 1 1 d . . . . .
H15 H 0.401793 0.836496 0.752871 0.053 Uiso 1 1 calc R . . . .
C30 C 0.7878(2) 0.14939(14) 0.00004(16) 0.0445(4) Uani 1 1 d . . . . .
H30A H 0.747097 0.112701 -0.084485 0.067 Uiso 1 1 calc GR . . . .
H30B H 0.731667 0.110021 0.035903 0.067 Uiso 1 1 calc GR . . . .
H30C H 0.890571 0.137400 0.009024 0.067 Uiso 1 1 calc GR . . . .
C12 C 0.7250(2) 0.47755(15) 0.46533(17) 0.0479(4) Uani 1 1 d . . . . .
H12 H 0.654528 0.425891 0.396239 0.057 Uiso 1 1 calc R . . . .
B1 B 0.73348(15) 0.68243(13) 0.21267(12) 0.0201(3) Uani 1 1 d . . . . .
C10 C 0.9056(2) 0.49717(19) 0.61751(19) 0.0527(5) Uani 1 1 d . . . . .
H10 H 0.961711 0.462386 0.656473 0.063 Uiso 1 1 calc R . . . .
C11 C 0.8071(2) 0.42400(17) 0.51772(18) 0.0522(5) Uani 1 1 d . . . . .
H11 H 0.794894 0.337281 0.484519 0.063 Uiso 1 1 calc R . . . .
H5 H 0.725(2) 0.7394(16) 0.4285(15) 0.041(5) Uiso 1 1 d . . . . .


_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
N4 N3 1.3665(15) . ?
N4 C21 1.3522(17) . ?
N4 B1 1.5461(17) . ?
N5 C3 1.3501(16) . ?
N5 C7 1.3525(16) . ?
N2 N1 1.3626(15) . ?
N2 C18 1.3456(17) . ?
N2 B1 1.5679(17) . ?
N1 C20 1.3328(18) . ?
N6 C13 1.3354(17) . ?
N6 C17 1.3422(19) . ?
N3 C23 1.3315(18) . ?
N7 C8 1.3460(19) . ?
N7 C12 1.336(2) . ?
C3 C4 1.3804(18) . ?
C3 C2 1.5289(17) . ?
C24 C26 1.3959(18) . ?
C24 C25 1.4026(18) . ?
C24 B1 1.6262(19) . ?
C7 C6 1.3976(18) . ?
C7 B1 1.6290(19) . ?
C4 C5 1.3959(19) . ?
C5 C6 1.3814(19) . ?
C13 C2 1.5372(19) . ?
C13 C14 1.3888(19) . ?
C26 C28 1.3930(19) . ?
C21 C22 1.3706(19) . ?
C8 C2 1.5385(19) . ?
C8 C9 1.382(2) . ?
C2 C1 1.5377(18) . ?
C20 C19 1.387(2) . ?
C18 C19 1.376(2) . ?
C27 C29 1.388(2) . ?
C27 C25 1.3895(19) . ?
C29 C28 1.389(2) . ?
C29 C30 1.510(2) . ?
C22 C23 1.394(2) . ?
C17 C16 1.377(2) . ?
C9 C10 1.408(3) . ?
C16 C15 1.376(2) . ?
C14 C15 1.385(2) . ?
C12 C11 1.375(3) . ?
C10 C11 1.353(3) . ?

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
N3 N4 B1 121.20(10) . . ?
C21 N4 N3 110.31(11) . . ?
C21 N4 B1 127.81(11) . . ?
C3 N5 C7 126.16(11) . . ?
N1 N2 B1 120.38(10) . . ?
C18 N2 N1 109.93(11) . . ?
C18 N2 B1 128.27(11) . . ?
C20 N1 N2 105.82(11) . . ?
C13 N6 C17 117.61(12) . . ?
C23 N3 N4 105.02(11) . . ?
C12 N7 C8 118.65(14) . . ?
N5 C3 C4 117.86(12) . . ?
N5 C3 C2 116.46(11) . . ?
C4 C3 C2 125.62(11) . . ?
C26 C24 C25 115.94(12) . . ?
C26 C24 B1 122.28(11) . . ?
C25 C24 B1 121.78(11) . . ?
N5 C7 C6 116.06(11) . . ?
N5 C7 B1 117.25(10) . . ?
C6 C7 B1 126.35(11) . . ?
C3 C4 C5 119.03(12) . . ?
C6 C5 C4 120.56(12) . . ?
C5 C6 C7 120.30(12) . . ?
N6 C13 C2 115.73(11) . . ?
N6 C13 C14 122.36(13) . . ?
C14 C13 C2 121.74(12) . . ?
C28 C26 C24 122.06(13) . . ?
N4 C21 C22 108.45(13) . . ?
N7 C8 C2 114.28(12) . . ?
N7 C8 C9 121.44(14) . . ?
C9 C8 C2 124.24(14) . . ?
C3 C2 C13 109.84(10) . . ?
C3 C2 C8 106.58(10) . . ?
C3 C2 C1 110.43(11) . . ?
C13 C2 C8 111.37(11) . . ?
C13 C2 C1 106.59(11) . . ?
C1 C2 C8 112.06(11) . . ?
N1 C20 C19 111.29(13) . . ?
N2 C18 C19 108.43(12) . . ?
C29 C27 C25 121.00(13) . . ?
C27 C29 C28 117.74(13) . . ?
C27 C29 C30 120.92(14) . . ?
C28 C29 C30 121.28(14) . . ?
C29 C28 C26 121.06(13) . . ?
C27 C25 C24 122.13(13) . . ?
C21 C22 C23 104.17(12) . . ?
N3 C23 C22 112.04(13) . . ?
C18 C19 C20 104.53(12) . . ?
N6 C17 C16 124.03(14) . . ?
C8 C9 C10 118.48(17) . . ?
C15 C16 C17 117.65(14) . . ?
C15 C14 C13 118.65(14) . . ?
C16 C15 C14 119.66(15) . . ?
N7 C12 C11 123.17(18) . . ?
N4 B1 N2 107.32(10) . . ?
N4 B1 C24 110.43(10) . . ?
N4 B1 C7 110.77(10) . . ?
N2 B1 C24 109.72(10) . . ?
N2 B1 C7 110.54(10) . . ?
C24 B1 C7 108.06(10) . . ?
C11 C10 C9 119.50(16) . . ?
C10 C11 C12 118.73(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ep538
_database_code_depnum_ccdc_archive 'CCDC 2090430'
loop_
_audit_author_name
_audit_author_address
'Benjamin S. Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_audit_creation_date             2021-04-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H44 B N7 P Sc, C5 H12'
_chemical_formula_sum            'C47 H56 B N7 P Sc'
_chemical_formula_weight         805.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.3970(18)
_cell_length_b                   10.808(2)
_cell_length_c                   24.445(5)
_cell_angle_alpha                93.476(6)
_cell_angle_beta                 95.859(7)
_cell_angle_gamma                91.758(6)
_cell_volume                     2201.4(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3485
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      66.695
_cell_measurement_theta_min      19.895
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.473
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0795 before and 0.0226 after correction.
The Ratio of minimum to maximum transmission is 0.7900.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             856
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 1.00 0.1870
1.00 0.00 -1.00 0.1990
1.00 0.00 0.00 0.2100
2.00 2.00 1.00 0.2000
0.00 0.00 1.00 0.0210
0.00 0.00 -1.00 0.0280
0.00 -1.00 0.00 0.0800
0.00 1.00 0.00 0.0890

_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29561
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         1.820
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.64
_diffrn_source_power             0.0285952
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           44.68
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7397
_reflns_number_total             7754
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         7754
_refine_ls_number_restraints     1123
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+0.9020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0962
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H12-H15A = H12-H15B
 -2.3 with sigma of 0.02
 C1S_1-C2S_1 \\sim C2S_1-C3S_1 \\sim C3S_1-C4S_1 \\sim C4S_1-C5S_1
 C1S_2-C2S_2 \\sim C2S_2-C3S_2 \\sim C3S_2-C4S_2 \\sim C4S_2-C5S_2
 with sigma of 0.02
 C1S_1-C3S_1 \\sim C2S_1-C4S_1 \\sim C3S_1-C5S_1
 C1S_2-C3S_2 \\sim C2S_2-C4S_2 \\sim C3S_2-C5S_2
 with sigma of 0.04
 Sc1-N6B \\sim Sc1-N6A
 with sigma of 0.02
 C32-C37A \\sim C32-C37B \\sim C32-C39A \\sim C32-C39B
 with sigma of 0.04
 C37A-C39A \\sim C37B-C39B
 with sigma of 0.04
 C38-C37A \\sim C39A-C38 \\sim C38-C37B \\sim C39B-C38
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C3S_2 \\sim C1S_2 \\sim C2S_2 \\sim C4S_2 \\sim C5S_2 \\sim C3S_1 \\sim C1S_1
\\sim C2S_1 \\sim C4S_1 \\sim C5S_1: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3A
C37A \\sim C39A \\sim C39B \\sim C37B: within 1A with sigma of 0.003 and sigma
for terminal atoms of 0.003 within 1A
N6A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim
C25A \\sim N6B \\sim C19B \\sim C20B \\sim C21B \\sim C22B \\sim C23B \\sim
C24B \\sim C25B \\sim C15B \\sim C16B \\sim C17B \\sim C18B \\sim C15A \\sim
C16A \\sim C17A \\sim C18A: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
4. Same fragment restrains
{N6A, C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A} sigma
for 1-2: 0.04, 1-3: 0.06
as in
{N6B, C15B, C16B, C17B, C18B, C19B, C20B, C21B, C22B, C23B, C24B, C25B}
5. Others
 Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(C3S)=
 Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=
 Sof(H5SC)=1-FVAR(1)
 Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(C3S)=
 Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=
 Sof(H5SC)=FVAR(1)
 Sof(N6B)=Sof(C19B)=Sof(C20B)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21B)=
 Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24B)=Sof(C25B)=
 Sof(H25B)=1-FVAR(2)
 Sof(N6A)=Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21A)=
 Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=
 Sof(H25A)=FVAR(2)
 Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(3)
 Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(3)
 Sof(H38A)=Sof(C39B)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C37B)=Sof(H37D)=
 Sof(H37E)=Sof(H37F)=1-FVAR(4)
 Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(H38)=Sof(C39A)=Sof(H39A)=
 Sof(H39B)=Sof(H39C)=FVAR(4)
 Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=1-FVAR(5)
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=FVAR(5)
6.a Ternary CH refined with riding coordinates:
 C38(H38), C38(H38A), C41(H41)
6.b Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C2S(H2SA,H2SB), C3S(H3SA,
 H3SB), C4S(H4SA,H4SB)
6.c Me refined with riding coordinates:
 C1S(H1SA,H1SB,H1SC), C5S(H5SA,H5SB,H5SC), C1S(H1SA,H1SB,H1SC), C5S(H5SA,H5SB,
 H5SC)
6.d Aromatic/amide H refined with riding coordinates:
 C15A(H15A), C16A(H16A), C17A(H17A), C22A(H22A), C23A(H23A), C24A(H24A),
 C25A(H25A), C15B(H15B), C16B(H16B), C17B(H17B), C22B(H22B), C23B(H23B),
 C24B(H24B), C25B(H25B), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8),
  C9(H9), C11(H11), C12(H12), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33),
 C34(H34), C35(H35)
6.e Disordered Me refined with riding coordinates:
 C13(H13A,H13B,H13C,H13D,H13E,H13F)
6.f Idealised Me refined as rotating group:
 C20A(H20A,H20B,H20C), C20B(H20D,H20E,H20F), C37A(H37A,H37B,H37C), C39A(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C39B(H39D,H39E,H39F),
 C37B(H37D,H37E,H37F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.45430(3) 0.48560(2) 0.18719(2) 0.02548(9) Uani 1 1 d D . . . .
P1 P 0.33705(4) 0.70309(3) 0.14917(2) 0.02612(10) Uani 1 1 d . . . . .
N1 N 0.25675(16) 0.44697(12) 0.23742(5) 0.0290(3) Uani 1 1 d . . . . .
N2 N 0.28756(15) 0.39169(11) 0.28596(5) 0.0264(3) Uani 1 1 d . . . . .
N3 N 0.58136(16) 0.55316(12) 0.27020(5) 0.0294(3) Uani 1 1 d . . . . .
N4 N 0.56976(15) 0.48575(12) 0.31544(5) 0.0278(3) Uani 1 1 d . . . . .
N5 N 0.54241(15) 0.31071(12) 0.21285(5) 0.0276(3) Uani 1 1 d . . . . .
N6A N 0.3652(12) 0.3776(14) 0.1132(4) 0.0307(13) Uani 0.512(14) 1 d D U P A 1
C15A C 0.6518(8) 0.1836(7) 0.2826(4) 0.0330(10) Uani 0.78(3) 1 d D U P A 1
H15A H 0.659034 0.161083 0.319709 0.040 Uiso 0.78(3) 1 calc DR U P A 1
C16A C 0.7449(8) 0.1246(6) 0.2452(4) 0.0375(11) Uani 0.78(3) 1 d D U P A 1
H16A H 0.810909 0.058806 0.256317 0.045 Uiso 0.78(3) 1 calc R U P A 1
C17A C 0.7404(8) 0.1622(6) 0.1925(4) 0.0344(11) Uani 0.78(3) 1 d D U P A 1
H17A H 0.807422 0.126052 0.167386 0.041 Uiso 0.78(3) 1 calc R U P A 1
C18A C 0.6335(9) 0.2564(7) 0.1761(3) 0.0279(9) Uani 0.78(3) 1 d D U P A 1
C19A C 0.6341(11) 0.2938(11) 0.1224(4) 0.0308(13) Uani 0.512(14) 1 d D U P A 1
C20A C 0.7810(12) 0.2668(12) 0.0926(4) 0.0443(17) Uani 0.512(14) 1 d D U P A 1
H20A H 0.764658 0.186518 0.071567 0.066 Uiso 0.512(14) 1 calc R U P A 1
H20B H 0.875329 0.264475 0.119593 0.066 Uiso 0.512(14) 1 calc R U P A 1
H20C H 0.797543 0.332098 0.067396 0.066 Uiso 0.512(14) 1 calc R U P A 1
C21A C 0.4982(11) 0.3334(10) 0.0900(4) 0.0288(12) Uani 0.512(14) 1 d D U P A 1
C22A C 0.4888(11) 0.3280(7) 0.0311(3) 0.0384(12) Uani 0.512(14) 1 d D U P A 1
H22A H 0.582148 0.311048 0.013406 0.046 Uiso 0.512(14) 1 calc R U P A 1
C23A C 0.3487(12) 0.3468(6) -0.0002(3) 0.0402(12) Uani 0.512(14) 1 d D U P A 1
H23A H 0.345246 0.339462 -0.039246 0.048 Uiso 0.512(14) 1 calc R U P A 1
C24A C 0.2101(11) 0.3766(7) 0.0241(3) 0.0385(13) Uani 0.512(14) 1 d D U P A 1
H24A H 0.110251 0.385005 0.002808 0.046 Uiso 0.512(14) 1 calc R U P A 1
C25A C 0.2267(11) 0.3932(11) 0.0805(4) 0.0363(14) Uani 0.512(14) 1 d D U P A 1
H25A H 0.135406 0.417078 0.098034 0.044 Uiso 0.512(14) 1 calc R U P A 1
N6B N 0.3402(13) 0.3815(15) 0.1160(5) 0.0318(13) Uani 0.488(14) 1 d D U P A 2
C15B C 0.658(3) 0.170(3) 0.2743(11) 0.033(2) Uani 0.22(3) 1 d D U P A 2
H15B H 0.665112 0.129036 0.307764 0.039 Uiso 0.22(3) 1 calc DR U P A 2
C16B C 0.747(3) 0.133(2) 0.2320(11) 0.033(2) Uani 0.22(3) 1 d D U P A 2
H16B H 0.828649 0.075666 0.239237 0.039 Uiso 0.22(3) 1 calc R U P A 2
C17B C 0.726(3) 0.175(2) 0.1818(10) 0.0332(19) Uani 0.22(3) 1 d D U P A 2
H17B H 0.785112 0.138495 0.154350 0.040 Uiso 0.22(3) 1 calc R U P A 2
C18B C 0.625(3) 0.267(3) 0.1669(10) 0.0301(17) Uani 0.22(3) 1 d D U P A 2
C19B C 0.6061(12) 0.3047(11) 0.1149(4) 0.0307(14) Uani 0.488(14) 1 d D U P A 2
C20B C 0.7446(13) 0.2751(14) 0.0808(5) 0.0478(19) Uani 0.488(14) 1 d D U P A 2
H20D H 0.728799 0.190522 0.063820 0.072 Uiso 0.488(14) 1 calc R U P A 2
H20E H 0.845803 0.281804 0.104779 0.072 Uiso 0.488(14) 1 calc R U P A 2
H20F H 0.747899 0.333922 0.051945 0.072 Uiso 0.488(14) 1 calc R U P A 2
C21B C 0.4617(11) 0.3415(11) 0.0869(4) 0.0318(13) Uani 0.488(14) 1 d D U P A 2
C22B C 0.4360(12) 0.3375(8) 0.0272(3) 0.0404(13) Uani 0.488(14) 1 d D U P A 2
H22B H 0.521939 0.321640 0.005600 0.048 Uiso 0.488(14) 1 calc R U P A 2
C23B C 0.2886(13) 0.3567(7) 0.0028(3) 0.0407(13) Uani 0.488(14) 1 d D U P A 2
H23B H 0.271021 0.351833 -0.036274 0.049 Uiso 0.488(14) 1 calc R U P A 2
C24B C 0.1603(11) 0.3835(8) 0.0333(3) 0.0401(13) Uani 0.488(14) 1 d D U P A 2
H24B H 0.054979 0.391116 0.015912 0.048 Uiso 0.488(14) 1 calc R U P A 2
C25B C 0.1932(11) 0.3982(11) 0.0892(4) 0.0348(13) Uani 0.488(14) 1 d D U P A 2
H25B H 0.108995 0.421175 0.110503 0.042 Uiso 0.488(14) 1 calc R U P A 2
N7 N 0.62074(15) 0.60754(11) 0.14865(5) 0.0254(3) Uani 1 1 d . . . . .
C1 C 0.0978(2) 0.45543(16) 0.22895(8) 0.0378(4) Uani 1 1 d . . . . .
H1 H 0.043263 0.491187 0.198122 0.045 Uiso 1 1 calc R U . . .
C2 C 0.0231(2) 0.40571(17) 0.27060(8) 0.0396(4) Uani 1 1 d . . . . .
H2 H -0.088424 0.399622 0.274110 0.048 Uiso 1 1 calc R U . . .
C3 C 0.1472(2) 0.36675(15) 0.30608(7) 0.0335(4) Uani 1 1 d . . . . .
H3 H 0.135640 0.328350 0.339465 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6979(2) 0.64018(16) 0.28462(7) 0.0357(4) Uani 1 1 d . . . . .
H4 H 0.730773 0.700991 0.261202 0.043 Uiso 1 1 calc R U . . .
C5 C 0.7637(2) 0.62922(18) 0.33828(7) 0.0400(4) Uani 1 1 d . . . . .
H5 H 0.847387 0.679180 0.358461 0.048 Uiso 1 1 calc R U . . .
C6 C 0.6811(2) 0.53010(16) 0.35585(7) 0.0349(4) Uani 1 1 d . . . . .
H6 H 0.699822 0.497827 0.391134 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4448(2) 0.30897(15) 0.36994(7) 0.0316(3) Uani 1 1 d . . . . .
C8 C 0.4248(2) 0.38941(16) 0.41569(7) 0.0379(4) Uani 1 1 d . . . . .
H8 H 0.431299 0.476332 0.411931 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3957(2) 0.34669(18) 0.46634(7) 0.0428(4) Uani 1 1 d . . . . .
H9 H 0.384267 0.404812 0.496297 0.051 Uiso 1 1 calc R U . . .
C10 C 0.3830(2) 0.22056(19) 0.47402(7) 0.0433(4) Uani 1 1 d . . . . .
C11 C 0.3968(2) 0.13965(17) 0.42883(8) 0.0424(4) Uani 1 1 d . . . . .
H11 H 0.386006 0.052864 0.432475 0.051 Uiso 1 1 calc R U . . .
C12 C 0.4260(2) 0.18261(16) 0.37821(7) 0.0361(4) Uani 1 1 d . . . . .
H12 H 0.433595 0.123993 0.348107 0.043 Uiso 1 1 calc DR U . . .
C13 C 0.3518(3) 0.1735(2) 0.52898(9) 0.0635(6) Uani 1 1 d . . . . .
H13A H 0.345852 0.243945 0.555780 0.076 Uiso 0.48(3) 1 calc R U P . .
H13B H 0.250232 0.125018 0.524934 0.076 Uiso 0.48(3) 1 calc R U P . .
H13C H 0.439073 0.120851 0.541917 0.076 Uiso 0.48(3) 1 calc R U P . .
H13D H 0.344253 0.082598 0.525974 0.076 Uiso 0.52(3) 1 calc R U P . .
H13E H 0.439873 0.201525 0.556821 0.076 Uiso 0.52(3) 1 calc R U P . .
H13F H 0.251032 0.205692 0.539837 0.076 Uiso 0.52(3) 1 calc R U P . .
C14 C 0.55055(18) 0.27362(14) 0.26570(7) 0.0281(3) Uani 1 1 d . . . . .
C26 C 0.55005(18) 0.72072(14) 0.15103(6) 0.0247(3) Uani 1 1 d . . . . .
C27 C 0.6477(2) 0.83043(15) 0.15434(7) 0.0336(4) Uani 1 1 d . . . . .
H27 H 0.601408 0.909192 0.158075 0.040 Uiso 1 1 calc R U . . .
C28 C 0.8096(2) 0.82251(16) 0.15212(8) 0.0384(4) Uani 1 1 d . . . . .
H28 H 0.875541 0.896033 0.154542 0.046 Uiso 1 1 calc R U . . .
C29 C 0.8781(2) 0.70681(17) 0.14630(8) 0.0367(4) Uani 1 1 d . . . . .
H29 H 0.989380 0.700369 0.143170 0.044 Uiso 1 1 calc R U . . .
C30 C 0.77964(19) 0.60286(15) 0.14526(7) 0.0308(3) Uani 1 1 d . . . . .
H30 H 0.825635 0.523880 0.142004 0.037 Uiso 1 1 calc R U . . .
C31 C 0.27845(17) 0.85798(14) 0.17507(7) 0.0274(3) Uani 1 1 d . . . . .
C32 C 0.24737(19) 0.94891(15) 0.13631(7) 0.0322(3) Uani 1 1 d D . . . .
C33 C 0.1991(2) 1.06511(16) 0.15473(8) 0.0401(4) Uani 1 1 d . . . . .
H33 H 0.180267 1.127047 0.129106 0.048 Uiso 1 1 calc R U . . .
C34 C 0.1781(2) 1.09199(16) 0.20917(8) 0.0420(4) Uani 1 1 d . . . . .
H34 H 0.145313 1.171788 0.220894 0.050 Uiso 1 1 calc R U . . .
C35 C 0.2049(2) 1.00250(17) 0.24680(8) 0.0388(4) Uani 1 1 d . . . . .
H35 H 0.188035 1.021114 0.284204 0.047 Uiso 1 1 calc R U . . .
C36 C 0.25613(19) 0.88537(15) 0.23091(7) 0.0312(3) Uani 1 1 d . . . . .
C37A C 0.0974(3) 0.8772(3) 0.04648(9) 0.0527(6) Uani 0.931(4) 1 d D U P B 1
H37A H 0.064531 0.799740 0.061736 0.079 Uiso 0.931(4) 1 calc R U P B 1
H37B H 0.105001 0.862437 0.006893 0.079 Uiso 0.931(4) 1 calc R U P B 1
H37C H 0.018066 0.939944 0.052375 0.079 Uiso 0.931(4) 1 calc R U P B 1
C38 C 0.2592(2) 0.92263(16) 0.07499(8) 0.0379(4) Uani 1 1 d D . . . .
H38 H 0.334774 0.853695 0.071052 0.045 Uiso 0.931(4) 1 calc R U P B 1
H38A H 0.265803 0.830599 0.069297 0.045 Uiso 0.069(4) 1 calc R U P B 2
C39A C 0.3258(3) 1.0336(2) 0.04718(10) 0.0545(7) Uani 0.931(4) 1 d D U P B 1
H39A H 0.247395 1.099000 0.045913 0.082 Uiso 0.931(4) 1 calc R U P B 1
H39B H 0.346752 1.007339 0.009593 0.082 Uiso 0.931(4) 1 calc R U P B 1
H39C H 0.425677 1.065464 0.068250 0.082 Uiso 0.931(4) 1 calc R U P B 1
C40 C 0.4038(3) 0.8392(2) 0.32234(9) 0.0610(6) Uani 1 1 d . . . . .
H40A H 0.357788 0.906833 0.343382 0.091 Uiso 1 1 calc R U . . .
H40B H 0.501567 0.869780 0.308125 0.091 Uiso 1 1 calc R U . . .
H40C H 0.429556 0.771660 0.346378 0.091 Uiso 1 1 calc R U . . .
C41 C 0.2834(2) 0.79156(17) 0.27454(7) 0.0395(4) Uani 1 1 d . . . . .
H41 H 0.328908 0.716799 0.256655 0.047 Uiso 1 1 calc R U . . .
C42 C 0.1252(3) 0.7500(2) 0.29476(10) 0.0611(6) Uani 1 1 d . . . . .
H42A H 0.144086 0.682588 0.319426 0.092 Uiso 1 1 calc R U . . .
H42B H 0.049444 0.720697 0.263122 0.092 Uiso 1 1 calc R U . . .
H42C H 0.080622 0.820030 0.314682 0.092 Uiso 1 1 calc R U . . .
B1 B 0.4625(2) 0.36034(16) 0.31004(7) 0.0273(4) Uani 1 1 d . . . . .
C39B C 0.404(3) 0.976(3) 0.0533(12) 0.0560(19) Uani 0.069(4) 1 d D U P B 2
H39D H 0.428584 1.059837 0.070684 0.084 Uiso 0.069(4) 1 calc R U P B 2
H39E H 0.383056 0.981290 0.013296 0.084 Uiso 0.069(4) 1 calc R U P B 2
H39F H 0.494819 0.923656 0.061585 0.084 Uiso 0.069(4) 1 calc R U P B 2
C37B C 0.102(2) 0.956(4) 0.0419(10) 0.0536(19) Uani 0.069(4) 1 d D U P B 2
H37D H 0.011191 0.914626 0.056318 0.080 Uiso 0.069(4) 1 calc R U P B 2
H37E H 0.104451 0.929047 0.003010 0.080 Uiso 0.069(4) 1 calc R U P B 2
H37F H 0.090381 1.046173 0.045309 0.080 Uiso 0.069(4) 1 calc R U P B 2
C1S_1 C 0.8359(6) 0.3285(5) 0.55090(18) 0.1009(14) Uani 0.805(4) 1 d D U P C 1
H1SA_1 H 0.852414 0.413214 0.567686 0.151 Uiso 0.805(4) 1 calc R U P C 1
H1SB_1 H 0.721233 0.305882 0.546415 0.151 Uiso 0.805(4) 1 calc R U P C 1
H1SC_1 H 0.892923 0.270975 0.574726 0.151 Uiso 0.805(4) 1 calc R U P C 1
C2S_1 C 0.8979(6) 0.3218(5) 0.4967(2) 0.0891(12) Uani 0.805(4) 1 d D U P C 1
H2SA_1 H 1.013252 0.346360 0.501306 0.107 Uiso 0.805(4) 1 calc R U P C 1
H2SB_1 H 0.841514 0.381277 0.472987 0.107 Uiso 0.805(4) 1 calc R U P C 1
C3S_1 C 0.8761(4) 0.1936(4) 0.46863(13) 0.0694(9) Uani 0.805(4) 1 d D U P C 1
H3SA_1 H 0.931431 0.134554 0.492803 0.083 Uiso 0.805(4) 1 calc R U P C 1
H3SB_1 H 0.760485 0.169671 0.464248 0.083 Uiso 0.805(4) 1 calc R U P C 1
C4S_1 C 0.9378(4) 0.1811(4) 0.41336(14) 0.0769(10) Uani 0.805(4) 1 d D U P C 1
H4SA_1 H 1.051383 0.210664 0.417096 0.092 Uiso 0.805(4) 1 calc R U P C 1
H4SB_1 H 0.876596 0.234956 0.388152 0.092 Uiso 0.805(4) 1 calc R U P C 1
C5S_1 C 0.9256(10) 0.0497(7) 0.3882(2) 0.0924(19) Uani 0.805(4) 1 d D U P C 1
H5SA_1 H 0.967618 0.047405 0.352186 0.139 Uiso 0.805(4) 1 calc R U P C 1
H5SB_1 H 0.988002 -0.003882 0.412463 0.139 Uiso 0.805(4) 1 calc R U P C 1
H5SC_1 H 0.813102 0.020426 0.383501 0.139 Uiso 0.805(4) 1 calc R U P C 1
C1S_2 C 0.930(3) 0.350(2) 0.5377(7) 0.102(4) Uani 0.195(4) 1 d D U P C 2
H1SA_2 H 0.874762 0.409007 0.560570 0.152 Uiso 0.195(4) 1 calc R U P C 2
H1SB_2 H 0.929208 0.268877 0.553285 0.152 Uiso 0.195(4) 1 calc R U P C 2
H1SC_2 H 1.041264 0.380134 0.536780 0.152 Uiso 0.195(4) 1 calc R U P C 2
C2S_2 C 0.848(3) 0.3396(19) 0.4814(7) 0.086(2) Uani 0.195(4) 1 d D U P C 2
H2SA_2 H 0.735689 0.313372 0.484118 0.103 Uiso 0.195(4) 1 calc R U P C 2
H2SB_2 H 0.847041 0.423930 0.467717 0.103 Uiso 0.195(4) 1 calc R U P C 2
C3S_2 C 0.908(2) 0.2575(13) 0.4392(6) 0.082(2) Uani 0.195(4) 1 d D U P C 2
H3SA_2 H 1.021068 0.283492 0.436957 0.099 Uiso 0.195(4) 1 calc R U P C 2
H3SB_2 H 0.848115 0.274917 0.403601 0.099 Uiso 0.195(4) 1 calc R U P C 2
C4S_2 C 0.903(2) 0.1216(13) 0.4423(7) 0.082(2) Uani 0.195(4) 1 d D U P C 2
H4SA_2 H 0.790812 0.095533 0.445530 0.099 Uiso 0.195(4) 1 calc R U P C 2
H4SB_2 H 0.966100 0.103684 0.477272 0.099 Uiso 0.195(4) 1 calc R U P C 2
C5S_2 C 0.960(4) 0.040(3) 0.3981(10) 0.081(5) Uani 0.195(4) 1 d D U P C 2
H5SA_2 H 0.948406 -0.047043 0.407131 0.121 Uiso 0.195(4) 1 calc R U P C 2
H5SB_2 H 0.897061 0.051809 0.363059 0.121 Uiso 0.195(4) 1 calc R U P C 2
H5SC_2 H 1.073531 0.060015 0.395015 0.121 Uiso 0.195(4) 1 calc R U P C 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
Sc1 P1 2.7531(6) . ?
Sc1 N1 2.2066(14) . ?
Sc1 N3 2.2627(14) . ?
Sc1 N5 2.1561(14) . ?
Sc1 N6A 2.147(8) . ?
Sc1 N6B 2.137(9) . ?
Sc1 N7 2.2101(13) . ?
P1 C26 1.7885(15) . ?
P1 C31 1.8523(15) . ?
N1 N2 1.3655(18) . ?
N1 C1 1.337(2) . ?
N2 C3 1.348(2) . ?
N2 B1 1.581(2) . ?
N3 N4 1.3706(18) . ?
N3 C4 1.341(2) . ?
N4 C6 1.344(2) . ?
N4 B1 1.595(2) . ?
N5 C18A 1.357(7) . ?
N5 C18B 1.44(3) . ?
N5 C14 1.371(2) . ?
N6A C21A 1.389(10) . ?
N6A C25A 1.363(11) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.399(6) . ?
C15A C14 1.367(8) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.371(5) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.428(6) . ?
C18A C19A 1.396(12) . ?
C19A C20A 1.523(12) . ?
C19A C21A 1.414(8) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A C22A 1.431(10) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.364(7) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.397(7) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.373(9) . ?
C25A H25A 0.9500 . ?
N6B C21B 1.368(11) . ?
N6B C25B 1.359(11) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.39(2) . ?
C15B C14 1.47(3) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.33(2) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.37(2) . ?
C18B C19B 1.35(2) . ?
C19B C20B 1.529(13) . ?
C19B C21B 1.411(9) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B C22B 1.452(11) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.345(8) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.399(7) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.364(10) . ?
C25B H25B 0.9500 . ?
N7 C26 1.3766(19) . ?
N7 C30 1.348(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.402(2) . ?
C7 C12 1.399(2) . ?
C7 B1 1.616(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(3) . ?
C10 C11 1.383(3) . ?
C10 C13 1.510(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(3) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C13 H13F 0.9800 . ?
C14 B1 1.638(2) . ?
C26 C27 1.414(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.371(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.398(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.372(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.418(2) . ?
C31 C36 1.412(2) . ?
C32 C33 1.394(2) . ?
C32 C38 1.522(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(2) . ?
C36 C41 1.521(2) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C37A C38 1.515(3) . ?
C38 H38 1.0000 . ?
C38 H38A 1.0000 . ?
C38 C39A 1.533(3) . ?
C38 C39B 1.490(14) . ?
C38 C37B 1.541(15) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C41 1.518(3) . ?
C41 H41 1.0000 . ?
C41 C42 1.528(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C1S_1 H1SA_1 0.9800 . ?
C1S_1 H1SB_1 0.9800 . ?
C1S_1 H1SC_1 0.9800 . ?
C1S_1 C2S_1 1.471(6) . ?
C2S_1 H2SA_1 0.9900 . ?
C2S_1 H2SB_1 0.9900 . ?
C2S_1 C3S_1 1.506(6) . ?
C3S_1 H3SA_1 0.9900 . ?
C3S_1 H3SB_1 0.9900 . ?
C3S_1 C4S_1 1.496(5) . ?
C4S_1 H4SA_1 0.9900 . ?
C4S_1 H4SB_1 0.9900 . ?
C4S_1 C5S_1 1.509(7) . ?
C5S_1 H5SA_1 0.9800 . ?
C5S_1 H5SB_1 0.9800 . ?
C5S_1 H5SC_1 0.9800 . ?
C1S_2 H1SA_2 0.9800 . ?
C1S_2 H1SB_2 0.9800 . ?
C1S_2 H1SC_2 0.9800 . ?
C1S_2 C2S_2 1.470(13) . ?
C2S_2 H2SA_2 0.9900 . ?
C2S_2 H2SB_2 0.9900 . ?
C2S_2 C3S_2 1.458(13) . ?
C3S_2 H3SA_2 0.9900 . ?
C3S_2 H3SB_2 0.9900 . ?
C3S_2 C4S_2 1.475(13) . ?
C4S_2 H4SA_2 0.9900 . ?
C4S_2 H4SB_2 0.9900 . ?
C4S_2 C5S_2 1.482(14) . ?
C5S_2 H5SA_2 0.9800 . ?
C5S_2 H5SB_2 0.9800 . ?
C5S_2 H5SC_2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sc1 P1 95.81(4) . . ?
N1 Sc1 N3 82.24(5) . . ?
N1 Sc1 N7 154.38(5) . . ?
N3 Sc1 P1 101.27(4) . . ?
N5 Sc1 P1 177.06(4) . . ?
N5 Sc1 N1 84.99(5) . . ?
N5 Sc1 N3 81.63(5) . . ?
N5 Sc1 N7 117.14(5) . . ?
N6A Sc1 P1 93.6(4) . . ?
N6A Sc1 N1 98.9(3) . . ?
N6A Sc1 N3 164.9(4) . . ?
N6A Sc1 N5 83.5(4) . . ?
N6A Sc1 N7 96.5(4) . . ?
N6B Sc1 P1 91.3(5) . . ?
N6B Sc1 N1 93.4(4) . . ?
N6B Sc1 N3 167.1(5) . . ?
N6B Sc1 N5 85.9(5) . . ?
N6B Sc1 N7 100.5(4) . . ?
N7 Sc1 P1 62.78(4) . . ?
N7 Sc1 N3 88.16(5) . . ?
C26 P1 Sc1 74.69(5) . . ?
C26 P1 C31 103.02(7) . . ?
C31 P1 Sc1 140.56(6) . . ?
N2 N1 Sc1 119.71(9) . . ?
C1 N1 Sc1 133.49(12) . . ?
C1 N1 N2 106.48(13) . . ?
N1 N2 B1 122.60(12) . . ?
C3 N2 N1 108.60(13) . . ?
C3 N2 B1 128.74(14) . . ?
N4 N3 Sc1 120.51(9) . . ?
C4 N3 Sc1 131.75(11) . . ?
C4 N3 N4 106.45(13) . . ?
N3 N4 B1 119.93(12) . . ?
C6 N4 N3 108.68(13) . . ?
C6 N4 B1 130.12(14) . . ?
C18A N5 Sc1 112.2(3) . . ?
C18A N5 C14 120.1(4) . . ?
C18B N5 Sc1 102.8(10) . . ?
C14 N5 Sc1 124.93(10) . . ?
C14 N5 C18B 130.2(10) . . ?
C21A N6A Sc1 106.5(6) . . ?
C25A N6A Sc1 127.1(8) . . ?
C25A N6A C21A 119.9(8) . . ?
C16A C15A H15A 120.0 . . ?
C14 C15A H15A 120.0 . . ?
C14 C15A C16A 120.0(5) . . ?
C15A C16A H16A 120.2 . . ?
C17A C16A C15A 119.6(5) . . ?
C17A C16A H16A 120.2 . . ?
C16A C17A H17A 120.5 . . ?
C16A C17A C18A 119.0(5) . . ?
C18A C17A H17A 120.5 . . ?
N5 C18A C17A 120.1(4) . . ?
N5 C18A C19A 122.4(7) . . ?
C19A C18A C17A 117.4(6) . . ?
C18A C19A C20A 117.8(6) . . ?
C18A C19A C21A 124.7(8) . . ?
C21A C19A C20A 116.5(7) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
N6A C21A C19A 122.1(8) . . ?
N6A C21A C22A 116.1(7) . . ?
C19A C21A C22A 121.8(7) . . ?
C21A C22A H22A 119.3 . . ?
C23A C22A C21A 121.4(5) . . ?
C23A C22A H22A 119.3 . . ?
C22A C23A H23A 119.4 . . ?
C22A C23A C24A 121.2(6) . . ?
C24A C23A H23A 119.4 . . ?
C23A C24A H24A 122.0 . . ?
C25A C24A C23A 116.0(6) . . ?
C25A C24A H24A 122.0 . . ?
N6A C25A C24A 124.4(6) . . ?
N6A C25A H25A 117.8 . . ?
C24A C25A H25A 117.8 . . ?
C21B N6B Sc1 105.6(6) . . ?
C25B N6B Sc1 127.6(8) . . ?
C25B N6B C21B 119.8(8) . . ?
C16B C15B H15B 121.1 . . ?
C16B C15B C14 118(2) . . ?
C14 C15B H15B 121.1 . . ?
C15B C16B H16B 118.2 . . ?
C17B C16B C15B 124(2) . . ?
C17B C16B H16B 118.2 . . ?
C16B C17B H17B 117.6 . . ?
C16B C17B C18B 125(2) . . ?
C18B C17B H17B 117.6 . . ?
C17B C18B N5 110.7(16) . . ?
C19B C18B N5 126.9(19) . . ?
C19B C18B C17B 122.3(19) . . ?
C18B C19B C20B 114.6(12) . . ?
C18B C19B C21B 125.9(13) . . ?
C21B C19B C20B 117.8(7) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
N6B C21B C19B 120.1(9) . . ?
N6B C21B C22B 117.9(7) . . ?
C19B C21B C22B 121.9(8) . . ?
C21B C22B H22B 120.5 . . ?
C23B C22B C21B 119.0(6) . . ?
C23B C22B H22B 120.5 . . ?
C22B C23B H23B 119.0 . . ?
C22B C23B C24B 122.0(6) . . ?
C24B C23B H23B 119.0 . . ?
C23B C24B H24B 121.5 . . ?
C25B C24B C23B 117.1(6) . . ?
C25B C24B H24B 121.5 . . ?
N6B C25B C24B 123.4(7) . . ?
N6B C25B H25B 118.3 . . ?
C24B C25B H25B 118.3 . . ?
C26 N7 Sc1 103.29(9) . . ?
C30 N7 Sc1 131.37(10) . . ?
C30 N7 C26 119.60(13) . . ?
N1 C1 H1 124.3 . . ?
N1 C1 C2 111.34(16) . . ?
C2 C1 H1 124.3 . . ?
C1 C2 H2 127.9 . . ?
C1 C2 C3 104.24(15) . . ?
C3 C2 H2 127.9 . . ?
N2 C3 C2 109.33(15) . . ?
N2 C3 H3 125.3 . . ?
C2 C3 H3 125.3 . . ?
N3 C4 H4 124.7 . . ?
N3 C4 C5 110.69(15) . . ?
C5 C4 H4 124.7 . . ?
C4 C5 H5 127.7 . . ?
C6 C5 C4 104.64(15) . . ?
C6 C5 H5 127.7 . . ?
N4 C6 C5 109.51(15) . . ?
N4 C6 H6 125.2 . . ?
C5 C6 H6 125.2 . . ?
C8 C7 B1 121.50(15) . . ?
C12 C7 C8 115.17(15) . . ?
C12 C7 B1 122.76(14) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.41(17) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.27(17) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C13 121.56(19) . . ?
C11 C10 C9 117.20(17) . . ?
C11 C10 C13 121.23(19) . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.41(17) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 H12 118.8 . . ?
C11 C12 C7 122.46(16) . . ?
C11 C12 H12 118.8 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
N5 C14 C15B 112.4(9) . . ?
N5 C14 B1 116.61(13) . . ?
C15A C14 N5 121.0(4) . . ?
C15A C14 B1 121.3(4) . . ?
C15B C14 B1 130.4(10) . . ?
N7 C26 P1 111.48(11) . . ?
N7 C26 C27 119.17(14) . . ?
C27 C26 P1 129.35(12) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.65(15) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.35(16) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 121.0 . . ?
C30 C29 C28 117.98(15) . . ?
C30 C29 H29 121.0 . . ?
N7 C30 C29 123.06(15) . . ?
N7 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C32 C31 P1 117.92(12) . . ?
C36 C31 P1 122.29(12) . . ?
C36 C31 C32 119.70(14) . . ?
C31 C32 C38 122.28(14) . . ?
C33 C32 C31 118.85(16) . . ?
C33 C32 C38 118.84(16) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.43(17) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.78(16) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.30(17) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C41 122.64(14) . . ?
C35 C36 C31 118.92(16) . . ?
C35 C36 C41 118.44(16) . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C38 C37A H37A 109.5 . . ?
C38 C37A H37B 109.5 . . ?
C38 C37A H37C 109.5 . . ?
C32 C38 H38 107.4 . . ?
C32 C38 H38A 105.9 . . ?
C32 C38 C39A 113.34(16) . . ?
C32 C38 C37B 109.7(10) . . ?
C37A C38 C32 109.80(15) . . ?
C37A C38 H38 107.4 . . ?
C37A C38 C39A 111.22(19) . . ?
C39A C38 H38 107.4 . . ?
C39B C38 C32 116.0(12) . . ?
C39B C38 H38A 105.9 . . ?
C39B C38 C37B 112.6(16) . . ?
C37B C38 H38A 105.9 . . ?
C38 C39A H39A 109.5 . . ?
C38 C39A H39B 109.5 . . ?
C38 C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
C36 C41 H41 107.3 . . ?
C36 C41 C42 110.98(17) . . ?
C40 C41 C36 112.53(16) . . ?
C40 C41 H41 107.3 . . ?
C40 C41 C42 111.15(18) . . ?
C42 C41 H41 107.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N2 B1 N4 107.78(12) . . ?
N2 B1 C7 105.77(13) . . ?
N2 B1 C14 111.39(13) . . ?
N4 B1 C7 110.92(13) . . ?
N4 B1 C14 102.53(12) . . ?
C7 B1 C14 118.14(13) . . ?
C38 C39B H39D 109.5 . . ?
C38 C39B H39E 109.5 . . ?
C38 C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C38 C37B H37D 109.5 . . ?
C38 C37B H37E 109.5 . . ?
C38 C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
H1SA_1 C1S_1 H1SB_1 109.5 . . ?
H1SA_1 C1S_1 H1SC_1 109.5 . . ?
H1SB_1 C1S_1 H1SC_1 109.5 . . ?
C2S_1 C1S_1 H1SA_1 109.5 . . ?
C2S_1 C1S_1 H1SB_1 109.5 . . ?
C2S_1 C1S_1 H1SC_1 109.5 . . ?
C1S_1 C2S_1 H2SA_1 109.2 . . ?
C1S_1 C2S_1 H2SB_1 109.2 . . ?
C1S_1 C2S_1 C3S_1 112.1(4) . . ?
H2SA_1 C2S_1 H2SB_1 107.9 . . ?
C3S_1 C2S_1 H2SA_1 109.2 . . ?
C3S_1 C2S_1 H2SB_1 109.2 . . ?
C2S_1 C3S_1 H3SA_1 108.7 . . ?
C2S_1 C3S_1 H3SB_1 108.7 . . ?
H3SA_1 C3S_1 H3SB_1 107.6 . . ?
C4S_1 C3S_1 C2S_1 114.4(4) . . ?
C4S_1 C3S_1 H3SA_1 108.7 . . ?
C4S_1 C3S_1 H3SB_1 108.7 . . ?
C3S_1 C4S_1 H4SA_1 108.9 . . ?
C3S_1 C4S_1 H4SB_1 108.9 . . ?
C3S_1 C4S_1 C5S_1 113.2(4) . . ?
H4SA_1 C4S_1 H4SB_1 107.7 . . ?
C5S_1 C4S_1 H4SA_1 108.9 . . ?
C5S_1 C4S_1 H4SB_1 108.9 . . ?
C4S_1 C5S_1 H5SA_1 109.5 . . ?
C4S_1 C5S_1 H5SB_1 109.5 . . ?
C4S_1 C5S_1 H5SC_1 109.5 . . ?
H5SA_1 C5S_1 H5SB_1 109.5 . . ?
H5SA_1 C5S_1 H5SC_1 109.5 . . ?
H5SB_1 C5S_1 H5SC_1 109.5 . . ?
H1SA_2 C1S_2 H1SB_2 109.5 . . ?
H1SA_2 C1S_2 H1SC_2 109.5 . . ?
H1SB_2 C1S_2 H1SC_2 109.5 . . ?
C2S_2 C1S_2 H1SA_2 109.5 . . ?
C2S_2 C1S_2 H1SB_2 109.5 . . ?
C2S_2 C1S_2 H1SC_2 109.5 . . ?
C1S_2 C2S_2 H2SA_2 107.3 . . ?
C1S_2 C2S_2 H2SB_2 107.3 . . ?
H2SA_2 C2S_2 H2SB_2 106.9 . . ?
C3S_2 C2S_2 C1S_2 120.3(15) . . ?
C3S_2 C2S_2 H2SA_2 107.3 . . ?
C3S_2 C2S_2 H2SB_2 107.3 . . ?
C2S_2 C3S_2 H3SA_2 106.9 . . ?
C2S_2 C3S_2 H3SB_2 106.9 . . ?
C2S_2 C3S_2 C4S_2 121.7(15) . . ?
H3SA_2 C3S_2 H3SB_2 106.7 . . ?
C4S_2 C3S_2 H3SA_2 106.9 . . ?
C4S_2 C3S_2 H3SB_2 106.9 . . ?
C3S_2 C4S_2 H4SA_2 107.1 . . ?
C3S_2 C4S_2 H4SB_2 107.1 . . ?
C3S_2 C4S_2 C5S_2 120.8(17) . . ?
H4SA_2 C4S_2 H4SB_2 106.8 . . ?
C5S_2 C4S_2 H4SA_2 107.1 . . ?
C5S_2 C4S_2 H4SB_2 107.1 . . ?
C4S_2 C5S_2 H5SA_2 109.5 . . ?
C4S_2 C5S_2 H5SB_2 109.5 . . ?
C4S_2 C5S_2 H5SC_2 109.5 . . ?
H5SA_2 C5S_2 H5SB_2 109.5 . . ?
H5SA_2 C5S_2 H5SC_2 109.5 . . ?
H5SB_2 C5S_2 H5SC_2 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sc1 P1 C26 N7 23.07(9) . . . . ?
Sc1 P1 C26 C27 -157.07(16) . . . . ?
Sc1 P1 C31 C32 169.67(9) . . . . ?
Sc1 P1 C31 C36 -13.69(17) . . . . ?
Sc1 N1 N2 C3 -173.93(10) . . . . ?
Sc1 N1 N2 B1 3.63(17) . . . . ?
Sc1 N1 C1 C2 172.53(12) . . . . ?
Sc1 N3 N4 C6 166.85(11) . . . . ?
Sc1 N3 N4 B1 -1.51(17) . . . . ?
Sc1 N3 C4 C5 -165.81(12) . . . . ?
Sc1 N5 C18A C17A 161.0(5) . . . . ?
Sc1 N5 C18A C19A -15.4(8) . . . . ?
Sc1 N5 C18B C17B 162.9(18) . . . . ?
Sc1 N5 C18B C19B -19(3) . . . . ?
Sc1 N5 C14 C15A -158.6(3) . . . . ?
Sc1 N5 C14 C15B -162.8(11) . . . . ?
Sc1 N5 C14 B1 9.36(18) . . . . ?
Sc1 N6A C21A C19A 38.2(13) . . . . ?
Sc1 N6A C21A C22A -142.8(7) . . . . ?
Sc1 N6A C25A C24A 142.9(9) . . . . ?
Sc1 N6B C21B C19B 37.4(14) . . . . ?
Sc1 N6B C21B C22B -143.1(8) . . . . ?
Sc1 N6B C25B C24B 142.7(10) . . . . ?
Sc1 N7 C26 P1 -28.94(11) . . . . ?
Sc1 N7 C26 C27 151.19(12) . . . . ?
Sc1 N7 C30 C29 -145.72(14) . . . . ?
P1 C26 C27 C28 -176.34(14) . . . . ?
P1 C31 C32 C33 178.36(13) . . . . ?
P1 C31 C32 C38 0.6(2) . . . . ?
P1 C31 C36 C35 -177.10(12) . . . . ?
P1 C31 C36 C41 2.0(2) . . . . ?
N1 N2 C3 C2 0.04(18) . . . . ?
N1 N2 B1 N4 55.95(17) . . . . ?
N1 N2 B1 C7 174.65(12) . . . . ?
N1 N2 B1 C14 -55.78(18) . . . . ?
N1 C1 C2 C3 0.6(2) . . . . ?
N2 N1 C1 C2 -0.63(19) . . . . ?
N3 N4 C6 C5 1.80(19) . . . . ?
N3 N4 B1 N2 -55.78(17) . . . . ?
N3 N4 B1 C7 -171.13(13) . . . . ?
N3 N4 B1 C14 61.84(16) . . . . ?
N3 C4 C5 C6 0.2(2) . . . . ?
N4 N3 C4 C5 0.83(19) . . . . ?
N5 C18A C19A C20A 156.1(8) . . . . ?
N5 C18A C19A C21A -36.4(13) . . . . ?
N5 C18B C19B C20B 161(2) . . . . ?
N5 C18B C19B C21B -34(3) . . . . ?
N5 C14 B1 N2 47.77(18) . . . . ?
N5 C14 B1 N4 -67.25(16) . . . . ?
N5 C14 B1 C7 170.49(13) . . . . ?
N6A C21A C22A C23A -9.8(12) . . . . ?
C15A C16A C17A C18A -3.5(10) . . . . ?
C15A C14 B1 N2 -144.3(3) . . . . ?
C15A C14 B1 N4 100.7(3) . . . . ?
C15A C14 B1 C7 -21.6(4) . . . . ?
C16A C15A C14 N5 -2.3(7) . . . . ?
C16A C15A C14 B1 -169.8(5) . . . . ?
C16A C17A C18A N5 2.4(9) . . . . ?
C16A C17A C18A C19A 178.9(7) . . . . ?
C17A C18A C19A C20A -20.3(12) . . . . ?
C17A C18A C19A C21A 147.1(9) . . . . ?
C18A N5 C14 C15A 1.2(5) . . . . ?
C18A N5 C14 B1 169.2(4) . . . . ?
C18A C19A C21A N6A 21.7(16) . . . . ?
C18A C19A C21A C22A -157.2(9) . . . . ?
C19A C21A C22A C23A 169.1(8) . . . . ?
C20A C19A C21A N6A -170.7(10) . . . . ?
C20A C19A C21A C22A 10.4(14) . . . . ?
C21A N6A C25A C24A -5.0(18) . . . . ?
C21A C22A C23A C24A 2.4(11) . . . . ?
C22A C23A C24A C25A 3.9(10) . . . . ?
C23A C24A C25A N6A -2.7(14) . . . . ?
C25A N6A C21A C19A -168.0(11) . . . . ?
C25A N6A C21A C22A 10.9(16) . . . . ?
N6B C21B C22B C23B -8.9(14) . . . . ?
C15B C16B C17B C18B 7(4) . . . . ?
C15B C14 B1 N2 -141.7(13) . . . . ?
C15B C14 B1 N4 103.2(13) . . . . ?
C15B C14 B1 C7 -19.0(13) . . . . ?
C16B C15B C14 N5 7(2) . . . . ?
C16B C15B C14 B1 -163.7(15) . . . . ?
C16B C17B C18B N5 -1(4) . . . . ?
C16B C17B C18B C19B -179(2) . . . . ?
C17B C18B C19B C20B -21(3) . . . . ?
C17B C18B C19B C21B 144(2) . . . . ?
C18B N5 C14 C15B -2.2(19) . . . . ?
C18B N5 C14 B1 170.0(16) . . . . ?
C18B C19B C21B N6B 22(2) . . . . ?
C18B C19B C21B C22B -157.1(16) . . . . ?
C19B C21B C22B C23B 170.5(9) . . . . ?
C20B C19B C21B N6B -173.1(11) . . . . ?
C20B C19B C21B C22B 7.5(15) . . . . ?
C21B N6B C25B C24B -3.7(19) . . . . ?
C21B C22B C23B C24B 1.7(11) . . . . ?
C22B C23B C24B C25B 4.5(11) . . . . ?
C23B C24B C25B N6B -3.6(15) . . . . ?
C25B N6B C21B C19B -169.6(11) . . . . ?
C25B N6B C21B C22B 9.8(18) . . . . ?
N7 C26 C27 C28 3.5(2) . . . . ?
C1 N1 N2 C3 0.36(17) . . . . ?
C1 N1 N2 B1 177.92(14) . . . . ?
C1 C2 C3 N2 -0.40(19) . . . . ?
C3 N2 B1 N4 -127.01(15) . . . . ?
C3 N2 B1 C7 -8.3(2) . . . . ?
C3 N2 B1 C14 121.26(16) . . . . ?
C4 N3 N4 C6 -1.61(17) . . . . ?
C4 N3 N4 B1 -169.97(14) . . . . ?
C4 C5 C6 N4 -1.2(2) . . . . ?
C6 N4 B1 N2 138.69(16) . . . . ?
C6 N4 B1 C7 23.3(2) . . . . ?
C6 N4 B1 C14 -103.68(18) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C8 C7 C12 C11 -2.8(3) . . . . ?
C8 C7 B1 N2 -77.14(19) . . . . ?
C8 C7 B1 N4 39.5(2) . . . . ?
C8 C7 B1 C14 157.35(16) . . . . ?
C8 C9 C10 C11 -1.5(3) . . . . ?
C8 C9 C10 C13 179.8(2) . . . . ?
C9 C10 C11 C12 1.5(3) . . . . ?
C10 C11 C12 C7 0.6(3) . . . . ?
C12 C7 C8 C9 2.8(3) . . . . ?
C12 C7 B1 N2 93.75(18) . . . . ?
C12 C7 B1 N4 -149.66(16) . . . . ?
C12 C7 B1 C14 -31.8(2) . . . . ?
C13 C10 C11 C12 -179.77(19) . . . . ?
C14 N5 C18A C17A -1.2(7) . . . . ?
C14 N5 C18A C19A -177.6(6) . . . . ?
C14 N5 C18B C17B -1(3) . . . . ?
C14 N5 C18B C19B 177.2(15) . . . . ?
C14 C15A C16A C17A 3.5(10) . . . . ?
C14 C15B C16B C17B -10(4) . . . . ?
C26 P1 C31 C32 88.03(13) . . . . ?
C26 P1 C31 C36 -95.32(13) . . . . ?
C26 N7 C30 C29 2.8(2) . . . . ?
C26 C27 C28 C29 0.4(3) . . . . ?
C27 C28 C29 C30 -2.7(3) . . . . ?
C28 C29 C30 N7 1.1(3) . . . . ?
C30 N7 C26 P1 174.84(11) . . . . ?
C30 N7 C26 C27 -5.0(2) . . . . ?
C31 P1 C26 N7 162.41(11) . . . . ?
C31 P1 C26 C27 -17.73(17) . . . . ?
C31 C32 C33 C34 -1.3(3) . . . . ?
C31 C32 C38 C37A 91.5(2) . . . . ?
C31 C32 C38 C39A -143.48(18) . . . . ?
C31 C32 C38 C39B -104.4(16) . . . . ?
C31 C32 C38 C37B 126.6(16) . . . . ?
C31 C36 C41 C40 123.78(19) . . . . ?
C31 C36 C41 C42 -110.94(19) . . . . ?
C32 C31 C36 C35 -0.5(2) . . . . ?
C32 C31 C36 C41 178.58(15) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C33 C32 C38 C37A -86.3(2) . . . . ?
C33 C32 C38 C39A 38.7(2) . . . . ?
C33 C32 C38 C39B 77.8(16) . . . . ?
C33 C32 C38 C37B -51.2(16) . . . . ?
C33 C34 C35 C36 1.3(3) . . . . ?
C34 C35 C36 C31 -1.0(3) . . . . ?
C34 C35 C36 C41 179.91(16) . . . . ?
C35 C36 C41 C40 -57.1(2) . . . . ?
C35 C36 C41 C42 68.2(2) . . . . ?
C36 C31 C32 C33 1.6(2) . . . . ?
C36 C31 C32 C38 -176.16(15) . . . . ?
C38 C32 C33 C34 176.53(17) . . . . ?
B1 N2 C3 C2 -177.33(14) . . . . ?
B1 N4 C6 C5 168.59(15) . . . . ?
B1 C7 C8 C9 174.38(17) . . . . ?
B1 C7 C12 C11 -174.19(16) . . . . ?
C1S_1 C2S_1 C3S_1 C4S_1 -179.7(4) . . . . ?
C2S_1 C3S_1 C4S_1 C5S_1 175.7(4) . . . . ?
C1S_2 C2S_2 C3S_2 C4S_2 66(3) . . . . ?
C2S_2 C3S_2 C4S_2 C5S_2 178.3(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ep416b_sq
_database_code_depnum_ccdc_archive 'CCDC 2090429'
loop_
_audit_author_name
_audit_author_address
'Benjamin S. Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_audit_creation_date             2021-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H44 B N8 Sc'
_chemical_formula_sum            'C42 H44 B N8 Sc'
_chemical_formula_weight         716.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.9420(13)
_cell_length_b                   20.4968(17)
_cell_length_c                   26.1685(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.504(5)
_cell_angle_gamma                90
_cell_volume                     9605.6(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      65.06
_cell_measurement_theta_min      3.28
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    1.560
_exptl_absorpt_correction_T_max  0.8641
_exptl_absorpt_correction_T_min  0.7693
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0661 before and 0.0434 after correction.
The Ratio of minimum to maximum transmission is 0.8903.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.991
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32708
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        65.199
_diffrn_reflns_theta_max         65.199
_diffrn_reflns_theta_min         3.277
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5616
_reflns_number_total             7921
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7921
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.054
_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)+(0.1099P)²+5.8060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.1954
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00U(H00U), C00W(H00W)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00H(H00H), C00I(H00I), C00M(H00M), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00S(H00S), C00T(H00T), C00V(H00V), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01F(H01M)
2.c Idealised Me refined as rotating group:
 C00R(H00A,H00B,H00C), C01A(H01A,H01B,H01C), C01B(H01D,H01E,H01F), C01C(H01G,
 H01H,H01I), C01D(H01J,H01K,H01L), C01G(H01N,H01O,H01P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc01 Sc 0.49191(3) 0.78920(3) 0.45826(2) 0.03006(19) Uani 1 1 d . . . . .
N002 N 0.55408(14) 0.83966(15) 0.52608(10) 0.0328(6) Uani 1 1 d . . . . .
N003 N 0.45941(15) 0.72668(15) 0.52508(11) 0.0349(7) Uani 1 1 d . . . . .
N004 N 0.59964(14) 0.72328(14) 0.47300(10) 0.0320(6) Uani 1 1 d . . . . .
N005 N 0.46583(15) 0.71030(15) 0.39908(11) 0.0367(7) Uani 1 1 d . . . . .
N006 N 0.59007(16) 0.79179(16) 0.36126(11) 0.0378(7) Uani 1 1 d . . . . .
N007 N 0.51669(15) 0.69086(16) 0.36551(11) 0.0377(7) Uani 1 1 d . . . . .
N008 N 0.40674(15) 0.84255(15) 0.45310(11) 0.0357(7) Uani 1 1 d . . . . .
N009 N 0.56374(16) 0.83217(16) 0.39777(11) 0.0403(7) Uani 1 1 d . . . . .
C00A C 0.50656(18) 0.70568(18) 0.56317(13) 0.0338(8) Uani 1 1 d . . . . .
C00B C 0.62911(18) 0.71104(17) 0.51997(13) 0.0329(8) Uani 1 1 d . . . . .
C00C C 0.35120(17) 0.88696(17) 0.44866(13) 0.0321(8) Uani 1 1 d . . . . .
C00D C 0.63466(17) 0.70325(17) 0.43098(13) 0.0316(7) Uani 1 1 d . . . . .
C00E C 0.26451(19) 0.95382(19) 0.39591(15) 0.0415(9) Uani 1 1 d . . . . .
H00E H 0.244156 0.965289 0.363614 0.050 Uiso 1 1 calc R . . . .
C00F C 0.58672(18) 0.73365(19) 0.56675(13) 0.0343(8) Uani 1 1 d . . . . .
C00G C 0.65059(19) 0.6813(2) 0.33132(13) 0.0379(8) Uani 1 1 d . . . . .
C00H C 0.55438(19) 0.90528(19) 0.52495(14) 0.0398(8) Uani 1 1 d . . . . .
H00H H 0.532207 0.925989 0.496280 0.048 Uiso 1 1 calc R . . . .
C00I C 0.69733(18) 0.67745(19) 0.52818(14) 0.0370(8) Uani 1 1 d . . . . .
H00I H 0.717137 0.668824 0.561156 0.044 Uiso 1 1 calc R . . . .
C00J C 0.31825(18) 0.90570(18) 0.39994(13) 0.0348(8) Uani 1 1 d . . . . .
C00K C 0.32233(18) 0.91843(19) 0.49258(14) 0.0379(8) Uani 1 1 d . . . . .
C00L C 0.58454(16) 0.80915(19) 0.56769(12) 0.0323(8) Uani 1 1 d . . . . .
C00M C 0.70252(18) 0.67046(19) 0.43786(13) 0.0367(8) Uani 1 1 d . . . . .
H00M H 0.727049 0.656921 0.409417 0.044 Uiso 1 1 calc R . . . .
C00N C 0.7480(2) 0.6163(2) 0.26577(13) 0.0439(10) Uani 1 1 d . . . . .
C00O C 0.73377(19) 0.65782(19) 0.48619(14) 0.0401(9) Uani 1 1 d . . . . .
H00O H 0.779252 0.636117 0.490370 0.048 Uiso 1 1 calc R . . . .
C00P C 0.5856(2) 0.9434(2) 0.56380(15) 0.0445(9) Uani 1 1 d . . . . .
H00P H 0.586707 0.988638 0.561068 0.053 Uiso 1 1 calc R . . . .
C00Q C 0.70771(19) 0.7143(2) 0.30786(14) 0.0415(9) Uani 1 1 d . . . . .
H00Q H 0.714527 0.758638 0.313883 0.050 Uiso 1 1 calc R . . . .
C00R C 0.6270(2) 0.7091(2) 0.61651(13) 0.0411(9) Uani 1 1 d . . . . .
H00A H 0.602143 0.725576 0.645300 0.062 Uiso 1 1 calc GR . . . .
H00B H 0.677781 0.724170 0.618332 0.062 Uiso 1 1 calc GR . . . .
H00C H 0.626331 0.662300 0.617013 0.062 Uiso 1 1 calc GR . . . .
C00S C 0.4804(2) 0.6609(2) 0.32528(16) 0.0534(11) Uani 1 1 d . . . . .
H00S H 0.502705 0.643810 0.297063 0.064 Uiso 1 1 calc R . . . .
C00T C 0.2398(2) 0.9857(2) 0.43858(16) 0.0478(10) Uani 1 1 d . . . . .
H00T H 0.204390 1.018859 0.435079 0.057 Uiso 1 1 calc R . . . .
C00U C 0.3503(2) 0.8970(2) 0.54581(14) 0.0426(9) Uani 1 1 d . . . . .
H00U H 0.394094 0.869289 0.541954 0.051 Uiso 1 1 calc R . . . .
C00V C 0.39847(19) 0.6914(2) 0.37874(15) 0.0428(9) Uani 1 1 d . . . . .
H00V H 0.353545 0.698723 0.393747 0.051 Uiso 1 1 calc R . . . .
C00W C 0.3410(2) 0.8706(2) 0.35212(14) 0.0427(9) Uani 1 1 d . . . . .
H00W H 0.385728 0.844820 0.361696 0.051 Uiso 1 1 calc R . . . .
C00X C 0.6454(2) 0.6147(2) 0.32203(14) 0.0436(9) Uani 1 1 d . . . . .
H00X H 0.609148 0.590755 0.337694 0.052 Uiso 1 1 calc R . . . .
C00Y C 0.6151(2) 0.9123(2) 0.60651(15) 0.0460(10) Uani 1 1 d . . . . .
H00Y H 0.635670 0.936466 0.633968 0.055 Uiso 1 1 calc R . . . .
C00Z C 0.7545(2) 0.6819(2) 0.27571(14) 0.0421(9) Uani 1 1 d . . . . .
H00Z H 0.791350 0.705552 0.260430 0.050 Uiso 1 1 calc R . . . .
C010 C 0.61422(19) 0.8457(2) 0.60894(14) 0.0411(9) Uani 1 1 d . . . . .
H010 H 0.633592 0.824673 0.638310 0.049 Uiso 1 1 calc R . . . .
C011 C 0.4050(2) 0.6599(2) 0.33276(17) 0.0581(12) Uani 1 1 d . . . . .
H011 H 0.367040 0.641891 0.311474 0.070 Uiso 1 1 calc R . . . .
C012 C 0.26907(19) 0.9670(2) 0.48612(16) 0.0445(9) Uani 1 1 d . . . . .
H012 H 0.252508 0.987747 0.514932 0.053 Uiso 1 1 calc R . . . .
C013 C 0.5889(2) 0.8247(2) 0.31650(15) 0.0514(11) Uani 1 1 d . . . . .
H013 H 0.601973 0.807274 0.285474 0.062 Uiso 1 1 calc R . . . .
C014 C 0.6932(2) 0.5821(2) 0.28970(14) 0.0467(10) Uani 1 1 d . . . . .
H014 H 0.688005 0.537474 0.284372 0.056 Uiso 1 1 calc R . . . .
C015 C 0.38856(19) 0.7061(2) 0.52191(14) 0.0425(9) Uani 1 1 d . . . . .
H015 H 0.356271 0.722847 0.495988 0.051 Uiso 1 1 calc R . . . .
C016 C 0.4826(2) 0.6599(2) 0.59813(15) 0.0495(10) Uani 1 1 d . . . . .
H016 H 0.515387 0.644287 0.624228 0.059 Uiso 1 1 calc R . . . .
C017 C 0.5498(2) 0.8892(2) 0.37437(16) 0.0477(10) Uani 1 1 d . . . . .
H017 H 0.531467 0.925899 0.390335 0.057 Uiso 1 1 calc R . . . .
C018 C 0.5659(2) 0.8867(2) 0.32348(16) 0.0568(12) Uani 1 1 d . . . . .
H018 H 0.561847 0.920137 0.299441 0.068 Uiso 1 1 calc R . . . .
C019 C 0.3612(2) 0.6614(2) 0.55524(16) 0.0515(11) Uani 1 1 d . . . . .
H019 H 0.311722 0.647671 0.551855 0.062 Uiso 1 1 calc R . . . .
C01A C 0.3610(3) 0.9177(3) 0.30995(16) 0.0611(12) Uani 1 1 d . . . . .
H01A H 0.317495 0.942173 0.298547 0.092 Uiso 1 1 calc GR . . . .
H01B H 0.378777 0.893486 0.281733 0.092 Uiso 1 1 calc GR . . . .
H01C H 0.399271 0.947026 0.323009 0.092 Uiso 1 1 calc GR . . . .
C01B C 0.2919(3) 0.8553(3) 0.57072(17) 0.0631(13) Uani 1 1 d . . . . .
H01D H 0.248358 0.881183 0.575736 0.095 Uiso 1 1 calc GR . . . .
H01E H 0.312175 0.839467 0.603186 0.095 Uiso 1 1 calc GR . . . .
H01F H 0.278437 0.818972 0.548876 0.095 Uiso 1 1 calc GR . . . .
C01C C 0.7976(3) 0.5820(3) 0.23024(18) 0.0664(13) Uani 1 1 d . . . . .
H01G H 0.813949 0.612388 0.205362 0.100 Uiso 1 1 calc GR . . . .
H01H H 0.770323 0.547215 0.213108 0.100 Uiso 1 1 calc GR . . . .
H01I H 0.840183 0.564415 0.249527 0.100 Uiso 1 1 calc GR . . . .
C01D C 0.2800(3) 0.8232(3) 0.33238(18) 0.0628(12) Uani 1 1 d . . . . .
H01J H 0.269414 0.792978 0.359036 0.094 Uiso 1 1 calc GR . . . .
H01K H 0.296710 0.799630 0.303498 0.094 Uiso 1 1 calc GR . . . .
H01L H 0.235563 0.847136 0.322224 0.094 Uiso 1 1 calc GR . . . .
B01E B 0.5991(2) 0.7164(2) 0.37223(15) 0.0366(9) Uani 1 1 d . . . . .
C01F C 0.4090(2) 0.6379(3) 0.59341(17) 0.0602(12) Uani 1 1 d . . . . .
H01M H 0.392514 0.607172 0.616299 0.072 Uiso 1 1 calc R . . . .
C01G C 0.3747(3) 0.9528(3) 0.58095(18) 0.0691(14) Uani 1 1 d . . . . .
H01N H 0.410868 0.978962 0.564808 0.104 Uiso 1 1 calc GR . . . .
H01O H 0.396483 0.935590 0.612556 0.104 Uiso 1 1 calc GR . . . .
H01P H 0.332168 0.979118 0.587742 0.104 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc01 N002 2.285(3) . ?
Sc01 N003 2.272(3) . ?
Sc01 N004 2.371(3) . ?
Sc01 N005 2.268(3) . ?
Sc01 N008 1.877(3) . ?
Sc01 N009 2.279(3) . ?
N002 C00H 1.345(5) . ?
N002 C00L 1.343(4) . ?
N003 C00A 1.338(4) . ?
N003 C015 1.337(4) . ?
N004 C00B 1.332(4) . ?
N004 C00D 1.363(4) . ?
N005 N007 1.364(4) . ?
N005 C00V 1.347(4) . ?
N006 N009 1.370(4) . ?
N006 C013 1.351(5) . ?
N006 B01E 1.579(5) . ?
N007 C00S 1.350(5) . ?
N007 B01E 1.568(5) . ?
N008 C00C 1.349(4) . ?
N009 C017 1.336(5) . ?
C00A C00F 1.546(5) . ?
C00A C016 1.396(5) . ?
C00B C00F 1.551(5) . ?
C00B C00I 1.409(5) . ?
C00C C00J 1.425(5) . ?
C00C C00K 1.442(5) . ?
C00D C00M 1.393(5) . ?
C00D B01E 1.650(5) . ?
C00E C00J 1.379(5) . ?
C00E C00T 1.390(6) . ?
C00F C00L 1.548(5) . ?
C00F C00R 1.535(5) . ?
C00G C00Q 1.401(5) . ?
C00G C00X 1.388(6) . ?
C00G B01E 1.625(5) . ?
C00H C00P 1.375(5) . ?
C00I C00O 1.373(5) . ?
C00J C00W 1.521(5) . ?
C00K C00U 1.517(5) . ?
C00K C012 1.383(5) . ?
C00L C010 1.393(5) . ?
C00M C00O 1.376(5) . ?
C00N C00Z 1.373(6) . ?
C00N C014 1.387(6) . ?
C00N C01C 1.501(6) . ?
C00P C00Y 1.364(6) . ?
C00Q C00Z 1.392(5) . ?
C00S C011 1.378(6) . ?
C00T C012 1.375(6) . ?
C00U C01B 1.528(6) . ?
C00U C01G 1.515(6) . ?
C00V C011 1.377(6) . ?
C00W C01A 1.525(6) . ?
C00W C01D 1.530(6) . ?
C00X C014 1.409(5) . ?
C00Y C010 1.367(6) . ?
C013 C018 1.352(6) . ?
C015 C019 1.377(6) . ?
C016 C01F 1.394(6) . ?
C017 C018 1.381(6) . ?
C019 C01F 1.365(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N002 Sc01 N004 77.13(10) . . ?
N003 Sc01 N002 78.10(10) . . ?
N003 Sc01 N004 78.37(10) . . ?
N003 Sc01 N009 159.25(11) . . ?
N005 Sc01 N002 157.46(11) . . ?
N005 Sc01 N003 94.09(11) . . ?
N005 Sc01 N004 80.61(10) . . ?
N005 Sc01 N009 84.43(11) . . ?
N008 Sc01 N002 98.55(12) . . ?
N008 Sc01 N003 97.92(12) . . ?
N008 Sc01 N004 174.75(11) . . ?
N008 Sc01 N005 103.48(11) . . ?
N008 Sc01 N009 102.55(12) . . ?
N009 Sc01 N002 95.43(11) . . ?
N009 Sc01 N004 80.98(10) . . ?
C00H N002 Sc01 116.0(2) . . ?
C00L N002 Sc01 125.0(2) . . ?
C00L N002 C00H 118.8(3) . . ?
C00A N003 Sc01 125.0(2) . . ?
C015 N003 Sc01 114.7(2) . . ?
C015 N003 C00A 120.0(3) . . ?
C00B N004 Sc01 122.1(2) . . ?
C00B N004 C00D 120.8(3) . . ?
C00D N004 Sc01 116.9(2) . . ?
N007 N005 Sc01 122.0(2) . . ?
C00V N005 Sc01 128.1(3) . . ?
C00V N005 N007 106.3(3) . . ?
N009 N006 B01E 120.0(3) . . ?
C013 N006 N009 108.4(3) . . ?
C013 N006 B01E 130.0(3) . . ?
N005 N007 B01E 119.6(3) . . ?
C00S N007 N005 109.0(3) . . ?
C00S N007 B01E 130.2(3) . . ?
C00C N008 Sc01 173.1(3) . . ?
N006 N009 Sc01 119.0(2) . . ?
C017 N009 Sc01 123.9(3) . . ?
C017 N009 N006 105.8(3) . . ?
N003 C00A C00F 118.0(3) . . ?
N003 C00A C016 119.9(3) . . ?
C016 C00A C00F 122.1(3) . . ?
N004 C00B C00F 119.1(3) . . ?
N004 C00B C00I 121.6(3) . . ?
C00I C00B C00F 119.3(3) . . ?
N008 C00C C00J 121.5(3) . . ?
N008 C00C C00K 122.2(3) . . ?
C00J C00C C00K 116.3(3) . . ?
N004 C00D C00M 118.9(3) . . ?
N004 C00D B01E 122.1(3) . . ?
C00M C00D B01E 119.0(3) . . ?
C00J C00E C00T 122.1(4) . . ?
C00A C00F C00B 109.9(3) . . ?
C00A C00F C00L 110.3(3) . . ?
C00L C00F C00B 109.0(3) . . ?
C00R C00F C00A 108.6(3) . . ?
C00R C00F C00B 110.1(3) . . ?
C00R C00F C00L 109.0(3) . . ?
C00Q C00G B01E 122.4(4) . . ?
C00X C00G C00Q 116.2(3) . . ?
C00X C00G B01E 121.1(3) . . ?
N002 C00H C00P 123.7(4) . . ?
C00O C00I C00B 118.2(3) . . ?
C00C C00J C00W 119.4(3) . . ?
C00E C00J C00C 120.7(3) . . ?
C00E C00J C00W 119.8(3) . . ?
C00C C00K C00U 119.2(3) . . ?
C012 C00K C00C 120.3(3) . . ?
C012 C00K C00U 120.5(3) . . ?
N002 C00L C00F 117.5(3) . . ?
N002 C00L C010 119.7(4) . . ?
C010 C00L C00F 122.8(3) . . ?
C00O C00M C00D 120.9(3) . . ?
C00Z C00N C014 117.6(4) . . ?
C00Z C00N C01C 122.0(4) . . ?
C014 C00N C01C 120.4(4) . . ?
C00I C00O C00M 119.5(3) . . ?
C00Y C00P C00H 117.4(4) . . ?
C00Z C00Q C00G 121.3(4) . . ?
N007 C00S C011 109.1(4) . . ?
C012 C00T C00E 118.2(4) . . ?
C00K C00U C01B 110.9(3) . . ?
C01G C00U C00K 113.9(4) . . ?
C01G C00U C01B 110.1(4) . . ?
N005 C00V C011 110.9(3) . . ?
C00J C00W C01A 112.5(3) . . ?
C00J C00W C01D 110.8(3) . . ?
C01A C00W C01D 110.6(3) . . ?
C00G C00X C014 122.3(4) . . ?
C00P C00Y C010 120.0(4) . . ?
C00N C00Z C00Q 122.3(4) . . ?
C00Y C010 C00L 120.4(4) . . ?
C00V C011 C00S 104.7(3) . . ?
C00T C012 C00K 122.3(4) . . ?
N006 C013 C018 109.9(4) . . ?
C00N C014 C00X 120.4(4) . . ?
N003 C015 C019 123.0(4) . . ?
C01F C016 C00A 119.1(4) . . ?
N009 C017 C018 111.4(4) . . ?
C013 C018 C017 104.4(4) . . ?
C01F C019 C015 117.8(4) . . ?
N006 B01E C00D 111.0(3) . . ?
N006 B01E C00G 111.7(3) . . ?
N007 B01E N006 102.8(3) . . ?
N007 B01E C00D 111.0(3) . . ?
N007 B01E C00G 110.4(3) . . ?
C00G B01E C00D 109.8(3) . . ?
C019 C01F C016 120.1(4) . . ?

_platon_squeeze_details          ?
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 0.000 0.000 0.000 1379 313 ' '
2 0.500 0.500 0.405 1379 313 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ep-555
_database_code_depnum_ccdc_archive 'CCDC 2090431'
loop_
_audit_author_name
_audit_author_address
'Benjamin S. Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_audit_creation_date             2021-06-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H44 B N7 O4 P Sc, 2(C3 H3)'
_chemical_formula_sum            'C50 H50 B N7 O4 P Sc'
_chemical_formula_weight         899.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7025(3)
_cell_length_b                   12.7011(4)
_cell_length_c                   21.2188(10)
_cell_angle_alpha                90.965(3)
_cell_angle_beta                 91.117(3)
_cell_angle_gamma                101.418(2)
_cell_volume                     2297.98(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      72.380
_cell_measurement_theta_min      3.551
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.651
_exptl_absorpt_coefficient_mu    2.122
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0805 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.8609.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             944
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 -1.00 0.0980
2.00 -1.00 -1.00 0.0950
-2.00 1.00 1.00 0.0990
2.00 -2.00 1.00 0.0810
0.00 -1.00 0.00 0.0240
0.00 1.00 0.00 0.0320
0.00 0.00 1.00 0.0190
0.00 0.00 -1.00 0.0290
2.00 2.00 3.00 0.0670
3.00 -1.00 3.00 0.0770

_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.059
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26336
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         2.083
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.64
_diffrn_source_power             0.0285952
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           44.68
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6405
_reflns_number_total             7812
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         7812
_refine_ls_number_restraints     1276
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+1.5860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1355
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-C28 \\sim P1-C28A
 with sigma of 0.02
 P1-C33A \\sim P1-C33
 with sigma of 0.02
3. Restrained planarity
 P1, N7, C28, C29, C30, C31, C32
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N7 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim N7A \\sim C32A \\sim
C31A \\sim C30A \\sim C29A \\sim C28A \\sim C33 \\sim C34 \\sim C35 \\sim C36
\\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44
\\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A
\\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim C44A: within 3A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 3A
5. Same fragment restrains
{N7, C28, C29, C30, C31, C32} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N7A, C32A, C31A, C30A, C29A, C28A}
{C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44} sigma for 1-2:
0.02, 1-3: 0.04
as in
{C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A, C43A, C44A}
6. Others
 Sof(N7A)=Sof(C32A)=Sof(H32A)=Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(H30A)=
 Sof(C29A)=Sof(H29A)=Sof(C28A)=Sof(C33A)=Sof(C34A)=Sof(C35A)=Sof(H35A)=
 Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(C39A)=Sof(H39D)=
 Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41D)=Sof(H41E)=
 Sof(H41F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43A)=
 Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(1)
 Sof(N7)=Sof(C28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=
 Sof(C32)=Sof(H32)=Sof(C33)=Sof(C34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=
 Sof(C37)=Sof(H37)=Sof(C38)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=
 Sof(H40)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=
 Sof(H42C)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C40(H40), C43(H43), C40A(H40A), C43A(H43A)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C25(H25),
  C29(H29), C30(H30), C31(H31), C32(H32), C32A(H32A), C31A(H31A), C30A(H30A),
 C29A(H29A), C35(H35), C36(H36), C37(H37), C35A(H35A), C36A(H36A), C37A(H37A),
 C1S(H1S), C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S)
7.c Fitted hexagon refined as free rotating group:
 C33(C34,C35,C36,C37,C38), C33A(C34A,C35A,C36A,C37A,C38A)
7.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C39A(H39D,H39E,H39F),
 C41A(H41D,H41E,H41F), C42A(H42D,H42E,H42F), C44A(H44D,H44E,H44F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.53487(6) 0.45873(4) 0.81149(2) 0.02577(14) Uani 1 1 d . . . . .
P1 P 0.28415(8) 0.13695(5) 0.86222(4) 0.03153(17) Uani 1 1 d D . . . .
O1 O 0.7278(2) 0.44328(14) 0.86145(10) 0.0321(4) Uani 1 1 d . . . . .
O2 O 0.9610(2) 0.49601(17) 0.90772(12) 0.0469(6) Uani 1 1 d . . . . .
O3 O 0.4908(2) 0.28001(15) 0.80002(11) 0.0426(5) Uani 1 1 d . . . . .
O4 O 0.3334(2) 0.35625(14) 0.85530(10) 0.0362(5) Uani 1 1 d . . . . .
N1 N 0.3600(3) 0.52692(18) 0.75740(11) 0.0323(5) Uani 1 1 d . . . . .
N2 N 0.3991(3) 0.58230(17) 0.70339(11) 0.0308(5) Uani 1 1 d . . . . .
N3 N 0.6161(3) 0.43168(17) 0.71528(12) 0.0340(5) Uani 1 1 d . . . . .
N4 N 0.6376(3) 0.50576(18) 0.66893(11) 0.0323(5) Uani 1 1 d . . . . .
N5 N 0.6920(2) 0.63055(16) 0.79219(11) 0.0273(5) Uani 1 1 d . . . . .
N6 N 0.5042(2) 0.56279(16) 0.89801(11) 0.0270(5) Uani 1 1 d . . . . .
C1 C 0.2058(3) 0.5209(2) 0.76443(15) 0.0373(6) Uani 1 1 d . . . . .
H1 H 0.147056 0.485680 0.797959 0.045 Uiso 1 1 calc R U . . .
C2 C 0.1444(4) 0.5725(3) 0.71678(16) 0.0430(7) Uani 1 1 d . . . . .
H2 H 0.038821 0.580558 0.711106 0.052 Uiso 1 1 calc R U . . .
C3 C 0.2694(4) 0.6099(2) 0.67890(15) 0.0390(7) Uani 1 1 d . . . . .
H3 H 0.264716 0.649133 0.641412 0.047 Uiso 1 1 calc R U . . .
C4 C 0.7060(4) 0.3609(2) 0.70129(15) 0.0403(7) Uani 1 1 d . . . . .
H4 H 0.711753 0.299088 0.725105 0.048 Uiso 1 1 calc R U . . .
C5 C 0.7891(4) 0.3899(3) 0.64768(16) 0.0453(7) Uani 1 1 d . . . . .
H5 H 0.861807 0.353898 0.627974 0.054 Uiso 1 1 calc R U . . .
C6 C 0.7437(4) 0.4823(3) 0.62894(15) 0.0395(7) Uani 1 1 d . . . . .
H6 H 0.781436 0.523106 0.593327 0.047 Uiso 1 1 calc R U . . .
C7 C 0.5630(3) 0.6754(2) 0.61395(14) 0.0343(6) Uani 1 1 d . . . . .
C8 C 0.5557(3) 0.6276(2) 0.55377(14) 0.0354(6) Uani 1 1 d . . . . .
H8 H 0.567882 0.555065 0.550098 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5315(4) 0.6811(2) 0.49953(16) 0.0411(7) Uani 1 1 d . . . . .
H9 H 0.530591 0.645180 0.459844 0.049 Uiso 1 1 calc R U . . .
C10 C 0.5084(4) 0.7859(2) 0.50162(17) 0.0451(8) Uani 1 1 d . . . . .
C11 C 0.5097(4) 0.8340(2) 0.56138(18) 0.0480(8) Uani 1 1 d . . . . .
H11 H 0.489779 0.904734 0.564959 0.058 Uiso 1 1 calc R U . . .
C12 C 0.5392(4) 0.7814(2) 0.61547(16) 0.0426(7) Uani 1 1 d . . . . .
H12 H 0.543396 0.818252 0.654983 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4832(5) 0.8447(3) 0.4425(2) 0.0657(11) Uani 1 1 d . . . . .
H13A H 0.394503 0.880716 0.447833 0.099 Uiso 1 1 calc R U . . .
H13B H 0.460869 0.793325 0.406894 0.099 Uiso 1 1 calc R U . . .
H13C H 0.577923 0.898210 0.434172 0.099 Uiso 1 1 calc R U . . .
C14 C 0.6905(3) 0.6756(2) 0.73459(14) 0.0307(6) Uani 1 1 d . . . . .
C15 C 0.7976(4) 0.7706(2) 0.72231(15) 0.0380(7) Uani 1 1 d . . . . .
H15 H 0.800247 0.800391 0.681495 0.046 Uiso 1 1 calc R U . . .
C16 C 0.8992(3) 0.8208(2) 0.76923(16) 0.0397(7) Uani 1 1 d . . . . .
H16 H 0.970326 0.885928 0.761202 0.048 Uiso 1 1 calc R U . . .
C17 C 0.8964(3) 0.7760(2) 0.82743(15) 0.0342(6) Uani 1 1 d . . . . .
H17 H 0.964163 0.810712 0.860409 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7936(3) 0.6791(2) 0.83826(14) 0.0291(6) Uani 1 1 d . . . . .
C19 C 0.7928(3) 0.6267(2) 0.90262(14) 0.0305(6) Uani 1 1 d . . . . .
C20 C 0.9204(3) 0.6884(2) 0.94778(15) 0.0371(6) Uani 1 1 d . . . . .
H20A H 0.903655 0.761859 0.954211 0.056 Uiso 1 1 calc R U . . .
H20B H 1.023645 0.690579 0.929657 0.056 Uiso 1 1 calc R U . . .
H20C H 0.915296 0.652209 0.988335 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6291(3) 0.61902(19) 0.93093(13) 0.0279(5) Uani 1 1 d . . . . .
C22 C 0.6090(3) 0.6710(2) 0.98725(14) 0.0349(6) Uani 1 1 d . . . . .
H22 H 0.697625 0.709606 1.010351 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4602(4) 0.6667(2) 1.00970(14) 0.0367(6) Uani 1 1 d . . . . .
H23 H 0.446021 0.701855 1.048386 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3328(3) 0.6112(2) 0.97581(14) 0.0325(6) Uani 1 1 d . . . . .
H24 H 0.229182 0.608380 0.989947 0.039 Uiso 1 1 calc R U . . .
C25 C 0.3597(3) 0.5599(2) 0.92088(14) 0.0293(6) Uani 1 1 d . . . . .
H25 H 0.272080 0.520182 0.897709 0.035 Uiso 1 1 calc R U . . .
C26 C 0.8344(3) 0.5128(2) 0.89084(14) 0.0312(6) Uani 1 1 d . . . . .
C27 C 0.3726(3) 0.27218(19) 0.83415(13) 0.0281(6) Uani 1 1 d . . . . .
N7 N 0.0142(4) 0.0449(2) 0.90608(18) 0.0544(8) Uani 0.921(2) 1 d D U P A 1
C28 C 0.0832(3) 0.1404(2) 0.88324(15) 0.0327(7) Uani 0.921(2) 1 d D U P A 1
C29 C 0.0088(4) 0.2266(2) 0.88106(17) 0.0372(7) Uani 0.921(2) 1 d D U P A 1
H29 H 0.061488 0.293581 0.865539 0.045 Uiso 0.921(2) 1 calc R U P A 1
C30 C -0.1431(4) 0.2146(3) 0.90169(19) 0.0445(8) Uani 0.921(2) 1 d D U P A 1
H30 H -0.197096 0.272634 0.899816 0.053 Uiso 0.921(2) 1 calc R U P A 1
C31 C -0.2148(4) 0.1174(3) 0.9250(2) 0.0557(10) Uani 0.921(2) 1 d D U P A 1
H31 H -0.319680 0.106239 0.938986 0.067 Uiso 0.921(2) 1 calc R U P A 1
C32 C -0.1291(5) 0.0351(3) 0.9275(3) 0.0643(12) Uani 0.921(2) 1 d D U P A 1
H32 H -0.176538 -0.031026 0.945490 0.077 Uiso 0.921(2) 1 calc R U P A 1
N7A N 0.246(3) -0.0670(18) 0.8398(18) 0.044(4) Uani 0.079(2) 1 d D U P A 2
C32A C 0.298(3) -0.1579(19) 0.826(2) 0.046(4) Uani 0.079(2) 1 d D U P A 2
H32A H 0.230923 -0.225443 0.832336 0.056 Uiso 0.079(2) 1 calc R U P A 2
C31A C 0.446(4) -0.155(2) 0.803(2) 0.050(4) Uani 0.079(2) 1 d D U P A 2
H31A H 0.474075 -0.218601 0.787251 0.060 Uiso 0.079(2) 1 calc R U P A 2
C30A C 0.553(3) -0.058(2) 0.804(2) 0.049(4) Uani 0.079(2) 1 d D U P A 2
H30A H 0.662408 -0.056620 0.802413 0.059 Uiso 0.079(2) 1 calc R U P A 2
C29A C 0.497(3) 0.035(2) 0.808(2) 0.048(4) Uani 0.079(2) 1 d D U P A 2
H29A H 0.557237 0.103025 0.797672 0.058 Uiso 0.079(2) 1 calc R U P A 2
C28A C 0.345(3) 0.0230(15) 0.8296(19) 0.043(4) Uani 0.079(2) 1 d D U P A 2
C33 C 0.2697(2) 0.05451(13) 0.78899(8) 0.0321(6) Uani 0.921(2) 1 d DG U P A 1
C34 C 0.3284(2) -0.03948(15) 0.79161(9) 0.0372(7) Uani 0.921(2) 1 d DG U P A 1
C35 C 0.3166(3) -0.10733(13) 0.73890(11) 0.0466(8) Uani 0.921(2) 1 d DG U P A 1
H35 H 0.356710 -0.171560 0.740693 0.056 Uiso 0.921(2) 1 calc R U P A 1
C36 C 0.2459(3) -0.08120(16) 0.68357(9) 0.0496(9) Uani 0.921(2) 1 d DG U P A 1
H36 H 0.237835 -0.127574 0.647540 0.060 Uiso 0.921(2) 1 calc R U P A 1
C37 C 0.1872(3) 0.01278(17) 0.68094(8) 0.0426(9) Uani 0.921(2) 1 d DG U P A 1
H37 H 0.138933 0.030639 0.643121 0.051 Uiso 0.921(2) 1 calc R U P A 1
C38 C 0.1991(2) 0.08063(13) 0.73365(10) 0.0349(7) Uani 0.921(2) 1 d DG U P A 1
C39 C 0.5418(7) -0.1336(5) 0.8381(3) 0.0825(15) Uani 0.921(2) 1 d D U P A 1
H39A H 0.495466 -0.203007 0.818065 0.124 Uiso 0.921(2) 1 calc R U P A 1
H39B H 0.594164 -0.145455 0.877889 0.124 Uiso 0.921(2) 1 calc R U P A 1
H39C H 0.618483 -0.092668 0.809944 0.124 Uiso 0.921(2) 1 calc R U P A 1
C40 C 0.4136(4) -0.0710(3) 0.8510(2) 0.0458(8) Uani 0.921(2) 1 d D U P A 1
H40 H 0.464120 -0.002768 0.873569 0.055 Uiso 0.921(2) 1 calc R U P A 1
C41 C 0.2972(5) -0.1347(4) 0.8960(2) 0.0653(12) Uani 0.921(2) 1 d D U P A 1
H41A H 0.214242 -0.094787 0.904921 0.098 Uiso 0.921(2) 1 calc R U P A 1
H41B H 0.351848 -0.145662 0.935436 0.098 Uiso 0.921(2) 1 calc R U P A 1
H41C H 0.250674 -0.204559 0.876546 0.098 Uiso 0.921(2) 1 calc R U P A 1
C42 C -0.0525(5) 0.1472(4) 0.7159(2) 0.0607(11) Uani 0.921(2) 1 d D U P A 1
H42A H -0.076337 0.103553 0.677131 0.091 Uiso 0.921(2) 1 calc R U P A 1
H42B H -0.097621 0.211754 0.712610 0.091 Uiso 0.921(2) 1 calc R U P A 1
H42C H -0.097533 0.105278 0.751866 0.091 Uiso 0.921(2) 1 calc R U P A 1
C43 C 0.1256(4) 0.1798(3) 0.72565(17) 0.0408(7) Uani 0.921(2) 1 d D U P A 1
H43 H 0.145123 0.222610 0.766021 0.049 Uiso 0.921(2) 1 calc R U P A 1
C44 C 0.2012(6) 0.2528(3) 0.6731(2) 0.0552(12) Uani 0.921(2) 1 d D U P A 1
H44A H 0.314528 0.273233 0.681355 0.083 Uiso 0.921(2) 1 calc R U P A 1
H44B H 0.155958 0.317548 0.672002 0.083 Uiso 0.921(2) 1 calc R U P A 1
H44C H 0.181530 0.214238 0.632460 0.083 Uiso 0.921(2) 1 calc R U P A 1
C33A C 0.0820(17) 0.127(2) 0.8099(9) 0.040(3) Uani 0.079(2) 1 d DG U P A 2
C34A C -0.060(2) 0.118(2) 0.8403(7) 0.047(3) Uani 0.079(2) 1 d DG U P A 2
C35A C -0.1997(17) 0.101(2) 0.8053(10) 0.046(3) Uani 0.079(2) 1 d DG U P A 2
H35A H -0.296663 0.094610 0.826059 0.056 Uiso 0.079(2) 1 calc R U P A 2
C36A C -0.1975(19) 0.092(2) 0.7399(10) 0.044(5) Uani 0.079(2) 1 d DG U P A 2
H36A H -0.292973 0.080323 0.716031 0.053 Uiso 0.079(2) 1 calc R U P A 2
C37A C -0.056(2) 0.101(2) 0.7096(7) 0.043(4) Uani 0.079(2) 1 d DG U P A 2
H37A H -0.054043 0.095032 0.664918 0.052 Uiso 0.079(2) 1 calc R U P A 2
C38A C 0.0842(19) 0.118(2) 0.7446(9) 0.043(4) Uani 0.079(2) 1 d DG U P A 2
C39A C -0.209(4) 0.187(4) 0.931(2) 0.049(6) Uani 0.079(2) 1 d D U P A 2
H39D H -0.208331 0.252652 0.906873 0.074 Uiso 0.079(2) 1 calc R U P A 2
H39E H -0.200799 0.205320 0.976037 0.074 Uiso 0.079(2) 1 calc R U P A 2
H39F H -0.306727 0.135718 0.921724 0.074 Uiso 0.079(2) 1 calc R U P A 2
C40A C -0.071(3) 0.138(3) 0.9121(11) 0.048(4) Uani 0.079(2) 1 d D U P A 2
H40A H -0.070836 0.070410 0.935536 0.057 Uiso 0.079(2) 1 calc R U P A 2
C41A C 0.073(4) 0.226(4) 0.933(2) 0.070(7) Uani 0.079(2) 1 d D U P A 2
H41D H 0.165541 0.192921 0.937465 0.106 Uiso 0.079(2) 1 calc R U P A 2
H41E H 0.052229 0.258045 0.973156 0.106 Uiso 0.079(2) 1 calc R U P A 2
H41F H 0.092253 0.281144 0.900786 0.106 Uiso 0.079(2) 1 calc R U P A 2
C42A C 0.243(6) 0.228(3) 0.660(2) 0.049(7) Uani 0.079(2) 1 d D U P A 2
H42D H 0.236323 0.293509 0.683868 0.073 Uiso 0.079(2) 1 calc R U P A 2
H42E H 0.157687 0.212385 0.628455 0.073 Uiso 0.079(2) 1 calc R U P A 2
H42F H 0.344107 0.238110 0.638848 0.073 Uiso 0.079(2) 1 calc R U P A 2
C43A C 0.230(3) 0.134(2) 0.7052(14) 0.041(4) Uani 0.079(2) 1 d D U P A 2
H43A H 0.323180 0.149864 0.734866 0.049 Uiso 0.079(2) 1 calc R U P A 2
C44A C 0.237(5) 0.028(3) 0.669(2) 0.040(6) Uani 0.079(2) 1 d D U P A 2
H44D H 0.154553 0.014066 0.636581 0.061 Uiso 0.079(2) 1 calc R U P A 2
H44E H 0.221947 -0.031479 0.698972 0.061 Uiso 0.079(2) 1 calc R U P A 2
H44F H 0.339800 0.034020 0.649902 0.061 Uiso 0.079(2) 1 calc R U P A 2
B1 B 0.5729(4) 0.6122(2) 0.67884(16) 0.0324(7) Uani 1 1 d . . . . .
C1S C -0.0977(4) 0.4054(3) 0.48081(17) 0.0540(9) Uani 1 1 d . . . . .
H1S H -0.165098 0.340168 0.467639 0.065 Uiso 1 1 calc R U . . .
C2S C 0.0393(4) 0.4027(3) 0.51403(17) 0.0523(9) Uani 1 1 d . . . . .
H2S H 0.066247 0.335721 0.523583 0.063 Uiso 1 1 calc R U . . .
C3S C 0.1373(4) 0.4975(3) 0.53339(17) 0.0524(9) Uani 1 1 d . . . . .
H3S H 0.231520 0.495951 0.556392 0.063 Uiso 1 1 calc R U . . .
C4S C 1.0597(6) 0.9094(4) 0.4910(3) 0.0841(15) Uani 1 1 d . . . . .
H4S H 1.103557 0.847321 0.484988 0.101 Uiso 1 1 calc R U . . .
C5S C 0.9303(6) 0.9046(3) 0.5260(3) 0.0761(13) Uani 1 1 d . . . . .
H5S H 0.880628 0.838387 0.543366 0.091 Uiso 1 1 calc R U . . .
C6S C 0.8720(6) 0.9944(4) 0.5361(3) 0.0895(17) Uani 1 1 d . . . . .
H6S H 0.783478 0.991669 0.561954 0.107 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1 2.012(2) . ?
Sc1 O3 2.2343(19) . ?
Sc1 O4 2.1984(19) . ?
Sc1 N1 2.207(3) . ?
Sc1 N3 2.217(2) . ?
Sc1 N5 2.381(2) . ?
Sc1 N6 2.295(2) . ?
P1 C27 1.851(2) . ?
P1 C28 1.822(3) . ?
P1 C28A 1.771(17) . ?
P1 C33 1.8473(16) . ?
P1 C33A 2.042(13) . ?
O1 C26 1.290(3) . ?
O2 C26 1.212(4) . ?
O3 C27 1.258(3) . ?
O4 C27 1.262(3) . ?
N1 N2 1.368(3) . ?
N1 C1 1.340(4) . ?
N2 C3 1.344(4) . ?
N2 B1 1.585(4) . ?
N3 N4 1.362(3) . ?
N3 C4 1.337(4) . ?
N4 C6 1.338(4) . ?
N4 B1 1.576(4) . ?
N5 C14 1.359(4) . ?
N5 C18 1.360(4) . ?
N6 C21 1.351(3) . ?
N6 C25 1.351(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.370(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(5) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.376(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(4) . ?
C7 C12 1.402(4) . ?
C7 B1 1.615(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(4) . ?
C10 C11 1.397(5) . ?
C10 C13 1.505(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(5) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.402(4) . ?
C14 B1 1.640(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(4) . ?
C18 C19 1.529(4) . ?
C19 C20 1.534(4) . ?
C19 C21 1.543(4) . ?
C19 C26 1.576(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.386(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(4) . ?
C25 H25 0.9500 . ?
N7 C28 1.345(4) . ?
N7 C32 1.319(5) . ?
C28 C29 1.380(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(6) . ?
C32 H32 0.9500 . ?
N7A C32A 1.348(19) . ?
N7A C28A 1.310(19) . ?
C32A H32A 0.9500 . ?
C32A C31A 1.376(19) . ?
C31A H31A 0.9500 . ?
C31A C30A 1.389(19) . ?
C30A H30A 0.9500 . ?
C30A C29A 1.373(19) . ?
C29A H29A 0.9500 . ?
C29A C28A 1.385(19) . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C34 C40 1.548(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 C43 1.532(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.519(5) . ?
C40 H40 1.0000 . ?
C40 C41 1.527(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C43 1.532(5) . ?
C43 H43 1.0000 . ?
C43 C44 1.535(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C33A C34A 1.3900 . ?
C33A C38A 1.3900 . ?
C34A C35A 1.3900 . ?
C34A C40A 1.549(17) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.3900 . ?
C36A H36A 0.9500 . ?
C36A C37A 1.3900 . ?
C37A H37A 0.9500 . ?
C37A C38A 1.3900 . ?
C38A C43A 1.518(17) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C39A C40A 1.52(2) . ?
C40A H40A 1.0000 . ?
C40A C41A 1.55(2) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C42A C43A 1.53(2) . ?
C43A H43A 1.0000 . ?
C43A C44A 1.55(2) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C1S H1S 0.9500 . ?
C1S C2S 1.380(6) . ?
C1S C3S 1.380(6) 2_566 ?
C2S H2S 0.9500 . ?
C2S C3S 1.382(5) . ?
C3S H3S 0.9500 . ?
C4S H4S 0.9500 . ?
C4S C5S 1.352(7) . ?
C4S C6S 1.387(7) 2_776 ?
C5S H5S 0.9500 . ?
C5S C6S 1.354(7) . ?
C6S H6S 0.9500 . ?

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 Sc1 O3 85.69(8) . . ?
O1 Sc1 O4 107.17(8) . . ?
O1 Sc1 N1 162.65(8) . . ?
O1 Sc1 N3 99.25(9) . . ?
O1 Sc1 N5 81.53(8) . . ?
O1 Sc1 N6 81.06(8) . . ?
O3 Sc1 N5 149.89(8) . . ?
O3 Sc1 N6 129.72(8) . . ?
O4 Sc1 O3 58.81(7) . . ?
O4 Sc1 N1 86.07(8) . . ?
O4 Sc1 N3 124.33(8) . . ?
O4 Sc1 N5 151.27(8) . . ?
O4 Sc1 N6 79.37(7) . . ?
N1 Sc1 O3 111.12(9) . . ?
N1 Sc1 N3 81.49(9) . . ?
N1 Sc1 N5 81.58(8) . . ?
N1 Sc1 N6 90.74(8) . . ?
N3 Sc1 O3 75.91(8) . . ?
N3 Sc1 N5 79.38(8) . . ?
N3 Sc1 N6 154.04(8) . . ?
N6 Sc1 N5 74.98(7) . . ?
C27 P1 C33A 94.2(7) . . ?
C28 P1 C27 107.05(13) . . ?
C28 P1 C33 105.91(12) . . ?
C28A P1 C27 119.3(9) . . ?
C28A P1 C33A 97.9(14) . . ?
C33 P1 C27 102.00(11) . . ?
C26 O1 Sc1 131.94(17) . . ?
C27 O3 Sc1 90.05(15) . . ?
C27 O4 Sc1 91.59(15) . . ?
N2 N1 Sc1 121.18(17) . . ?
C1 N1 Sc1 132.1(2) . . ?
C1 N1 N2 106.6(2) . . ?
N1 N2 B1 123.4(2) . . ?
C3 N2 N1 108.5(2) . . ?
C3 N2 B1 128.0(3) . . ?
N4 N3 Sc1 125.31(17) . . ?
C4 N3 Sc1 123.8(2) . . ?
C4 N3 N4 106.4(2) . . ?
N3 N4 B1 118.4(2) . . ?
C6 N4 N3 109.1(2) . . ?
C6 N4 B1 130.6(2) . . ?
C14 N5 Sc1 120.95(16) . . ?
C14 N5 C18 120.1(2) . . ?
C18 N5 Sc1 118.72(17) . . ?
C21 N6 Sc1 121.45(17) . . ?
C25 N6 Sc1 119.83(17) . . ?
C25 N6 C21 118.4(2) . . ?
N1 C1 H1 124.6 . . ?
N1 C1 C2 110.9(3) . . ?
C2 C1 H1 124.6 . . ?
C1 C2 H2 127.6 . . ?
C1 C2 C3 104.8(3) . . ?
C3 C2 H2 127.6 . . ?
N2 C3 C2 109.2(3) . . ?
N2 C3 H3 125.4 . . ?
C2 C3 H3 125.4 . . ?
N3 C4 H4 124.6 . . ?
N3 C4 C5 110.7(3) . . ?
C5 C4 H4 124.6 . . ?
C4 C5 H5 127.6 . . ?
C6 C5 C4 104.7(3) . . ?
C6 C5 H5 127.6 . . ?
N4 C6 C5 109.0(3) . . ?
N4 C6 H6 125.5 . . ?
C5 C6 H6 125.5 . . ?
C8 C7 C12 115.0(3) . . ?
C8 C7 B1 124.4(2) . . ?
C12 C7 B1 120.1(3) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 C7 123.0(3) . . ?
C9 C8 H8 118.5 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.5(3) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C11 116.5(3) . . ?
C9 C10 C13 121.6(3) . . ?
C11 C10 C13 121.9(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.7(3) . . ?
C12 C11 H11 119.1 . . ?
C7 C12 H12 118.9 . . ?
C11 C12 C7 122.2(3) . . ?
C11 C12 H12 118.9 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 C15 119.7(3) . . ?
N5 C14 B1 119.0(2) . . ?
C15 C14 B1 121.1(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.3(2) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
N5 C18 C17 120.7(3) . . ?
N5 C18 C19 119.0(2) . . ?
C17 C18 C19 120.3(2) . . ?
C18 C19 C20 112.3(2) . . ?
C18 C19 C21 108.6(2) . . ?
C18 C19 C26 106.6(2) . . ?
C20 C19 C21 110.6(2) . . ?
C20 C19 C26 106.5(2) . . ?
C21 C19 C26 112.3(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 C19 117.9(2) . . ?
N6 C21 C22 120.6(2) . . ?
C22 C21 C19 121.5(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 121.0 . . ?
C25 C24 C23 117.9(3) . . ?
C25 C24 H24 121.0 . . ?
N6 C25 C24 123.5(2) . . ?
N6 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
O1 C26 C19 115.5(2) . . ?
O2 C26 O1 124.3(3) . . ?
O2 C26 C19 120.2(2) . . ?
O3 C27 P1 117.5(2) . . ?
O3 C27 O4 119.5(2) . . ?
O4 C27 P1 122.2(2) . . ?
C32 N7 C28 118.0(3) . . ?
N7 C28 P1 109.8(2) . . ?
N7 C28 C29 122.3(3) . . ?
C29 C28 P1 127.8(2) . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.3(3) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.9(3) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 120.9 . . ?
C30 C31 C32 118.2(3) . . ?
C32 C31 H31 120.9 . . ?
N7 C32 C31 123.3(3) . . ?
N7 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
C28A N7A C32A 115.9(19) . . ?
N7A C32A H32A 119.3 . . ?
N7A C32A C31A 121(2) . . ?
C31A C32A H32A 119.3 . . ?
C32A C31A H31A 120.4 . . ?
C32A C31A C30A 119(2) . . ?
C30A C31A H31A 120.4 . . ?
C31A C30A H30A 120.9 . . ?
C29A C30A C31A 118(2) . . ?
C29A C30A H30A 120.9 . . ?
C30A C29A H29A 122.6 . . ?
C30A C29A C28A 115(2) . . ?
C28A C29A H29A 122.6 . . ?
N7A C28A P1 113.0(17) . . ?
N7A C28A C29A 127.5(18) . . ?
C29A C28A P1 118.2(18) . . ?
C34 C33 P1 116.87(11) . . ?
C34 C33 C38 120.0 . . ?
C38 C33 P1 123.09(11) . . ?
C33 C34 C40 122.46(18) . . ?
C35 C34 C33 120.0 . . ?
C35 C34 C40 117.51(18) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C43 124.79(19) . . ?
C37 C38 C33 120.0 . . ?
C37 C38 C43 115.18(19) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
C34 C40 H40 107.2 . . ?
C39 C40 C34 115.1(4) . . ?
C39 C40 H40 107.2 . . ?
C39 C40 C41 108.8(4) . . ?
C41 C40 C34 111.1(3) . . ?
C41 C40 H40 107.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
C38 C43 H43 107.1 . . ?
C38 C43 C44 112.6(3) . . ?
C42 C43 C38 110.8(3) . . ?
C42 C43 H43 107.1 . . ?
C42 C43 C44 111.8(3) . . ?
C44 C43 H43 107.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C34A C33A P1 119.5(11) . . ?
C34A C33A C38A 120.0 . . ?
C38A C33A P1 120.2(11) . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A C40A 122.8(14) . . ?
C35A C34A C40A 116.9(14) . . ?
C34A C35A H35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C33A C38A C43A 125.5(15) . . ?
C37A C38A C33A 120.0 . . ?
C37A C38A C43A 114.3(15) . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C40A C39A H39D 109.5 . . ?
C40A C39A H39E 109.5 . . ?
C40A C39A H39F 109.5 . . ?
C34A C40A H40A 110.4 . . ?
C34A C40A C41A 108(2) . . ?
C39A C40A C34A 114(2) . . ?
C39A C40A H40A 110.4 . . ?
C39A C40A C41A 103(2) . . ?
C41A C40A H40A 110.4 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C43A C42A H42D 109.5 . . ?
C43A C42A H42E 109.5 . . ?
C43A C42A H42F 109.5 . . ?
C38A C43A C42A 113(2) . . ?
C38A C43A H43A 107.5 . . ?
C38A C43A C44A 109(2) . . ?
C42A C43A H43A 107.5 . . ?
C42A C43A C44A 111(2) . . ?
C44A C43A H43A 107.5 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
N2 B1 C7 106.2(2) . . ?
N2 B1 C14 110.1(2) . . ?
N4 B1 N2 108.9(2) . . ?
N4 B1 C7 112.4(2) . . ?
N4 B1 C14 102.4(2) . . ?
C7 B1 C14 116.6(2) . . ?
C2S C1S H1S 119.8 . . ?
C2S C1S C3S 120.3(3) . 2_566 ?
C3S C1S H1S 119.8 2_566 . ?
C1S C2S H2S 120.1 . . ?
C1S C2S C3S 119.9(4) . . ?
C3S C2S H2S 120.1 . . ?
C1S C3S C2S 119.8(4) 2_566 . ?
C1S C3S H3S 120.1 2_566 . ?
C2S C3S H3S 120.1 . . ?
C5S C4S H4S 120.1 . . ?
C5S C4S C6S 119.7(5) . 2_776 ?
C6S C4S H4S 120.1 2_776 . ?
C4S C5S H5S 120.2 . . ?
C4S C5S C6S 119.7(4) . . ?
C6S C5S H5S 120.2 . . ?
C4S C6S H6S 119.7 2_776 . ?
C5S C6S C4S 120.6(5) . 2_776 ?
C5S C6S H6S 119.7 . . ?

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
Sc1 O1 C26 O2 -163.6(2) . . . . ?
Sc1 O1 C26 C19 14.6(4) . . . . ?
Sc1 O3 C27 P1 -167.86(16) . . . . ?
Sc1 O3 C27 O4 1.9(3) . . . . ?
Sc1 O4 C27 P1 167.32(17) . . . . ?
Sc1 O4 C27 O3 -1.9(3) . . . . ?
Sc1 N1 N2 C3 177.12(18) . . . . ?
Sc1 N1 N2 B1 -6.2(3) . . . . ?
Sc1 N1 C1 C2 -176.8(2) . . . . ?
Sc1 N3 N4 C6 154.4(2) . . . . ?
Sc1 N3 N4 B1 -11.5(3) . . . . ?
Sc1 N3 C4 C5 -155.4(2) . . . . ?
Sc1 N5 C14 C15 -172.4(2) . . . . ?
Sc1 N5 C14 B1 2.6(3) . . . . ?
Sc1 N5 C18 C17 175.2(2) . . . . ?
Sc1 N5 C18 C19 -5.5(3) . . . . ?
Sc1 N6 C21 C19 10.0(3) . . . . ?
Sc1 N6 C21 C22 -172.2(2) . . . . ?
Sc1 N6 C25 C24 173.4(2) . . . . ?
P1 C28 C29 C30 -177.1(3) . . . . ?
P1 C33 C34 C35 177.78(15) . . . . ?
P1 C33 C34 C40 -4.5(2) . . . . ?
P1 C33 C38 C37 -177.63(16) . . . . ?
P1 C33 C38 C43 0.3(2) . . . . ?
P1 C33A C34A C35A -174.0(18) . . . . ?
P1 C33A C34A C40A 13(2) . . . . ?
P1 C33A C38A C37A 173.9(18) . . . . ?
P1 C33A C38A C43A -11(2) . . . . ?
N1 N2 C3 C2 -0.2(3) . . . . ?
N1 N2 B1 N4 58.1(3) . . . . ?
N1 N2 B1 C7 179.4(2) . . . . ?
N1 N2 B1 C14 -53.5(3) . . . . ?
N1 C1 C2 C3 0.8(4) . . . . ?
N2 N1 C1 C2 -0.9(3) . . . . ?
N3 N4 C6 C5 2.0(3) . . . . ?
N3 N4 B1 N2 -46.5(3) . . . . ?
N3 N4 B1 C7 -163.9(2) . . . . ?
N3 N4 B1 C14 70.1(3) . . . . ?
N3 C4 C5 C6 -0.7(4) . . . . ?
N4 N3 C4 C5 1.9(4) . . . . ?
N5 C14 C15 C16 -3.0(4) . . . . ?
N5 C14 B1 N2 52.7(3) . . . . ?
N5 C14 B1 N4 -63.1(3) . . . . ?
N5 C14 B1 C7 173.7(2) . . . . ?
N5 C18 C19 C20 176.9(2) . . . . ?
N5 C18 C19 C21 -60.5(3) . . . . ?
N5 C18 C19 C26 60.7(3) . . . . ?
N6 C21 C22 C23 -0.8(4) . . . . ?
C1 N1 N2 C3 0.6(3) . . . . ?
C1 N1 N2 B1 177.3(2) . . . . ?
C1 C2 C3 N2 -0.4(3) . . . . ?
C3 N2 B1 N4 -126.0(3) . . . . ?
C3 N2 B1 C7 -4.7(4) . . . . ?
C3 N2 B1 C14 122.4(3) . . . . ?
C4 N3 N4 C6 -2.4(3) . . . . ?
C4 N3 N4 B1 -168.3(2) . . . . ?
C4 C5 C6 N4 -0.8(4) . . . . ?
C6 N4 B1 N2 151.1(3) . . . . ?
C6 N4 B1 C7 33.7(4) . . . . ?
C6 N4 B1 C14 -92.3(3) . . . . ?
C7 C8 C9 C10 -1.8(5) . . . . ?
C8 C7 C12 C11 0.4(5) . . . . ?
C8 C7 B1 N2 -97.0(3) . . . . ?
C8 C7 B1 N4 22.0(4) . . . . ?
C8 C7 B1 C14 139.9(3) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C8 C9 C10 C13 179.5(3) . . . . ?
C9 C10 C11 C12 2.7(5) . . . . ?
C10 C11 C12 C7 -2.7(5) . . . . ?
C12 C7 C8 C9 1.8(4) . . . . ?
C12 C7 B1 N2 74.0(3) . . . . ?
C12 C7 B1 N4 -167.0(3) . . . . ?
C12 C7 B1 C14 -49.1(4) . . . . ?
C13 C10 C11 C12 -177.3(3) . . . . ?
C14 N5 C18 C17 0.7(4) . . . . ?
C14 N5 C18 C19 -180.0(2) . . . . ?
C14 C15 C16 C17 1.3(5) . . . . ?
C15 C14 B1 N2 -132.5(3) . . . . ?
C15 C14 B1 N4 111.8(3) . . . . ?
C15 C14 B1 C7 -11.4(4) . . . . ?
C15 C16 C17 C18 1.4(4) . . . . ?
C16 C17 C18 N5 -2.4(4) . . . . ?
C16 C17 C18 C19 178.3(3) . . . . ?
C17 C18 C19 C20 -3.8(4) . . . . ?
C17 C18 C19 C21 118.8(3) . . . . ?
C17 C18 C19 C26 -120.0(3) . . . . ?
C18 N5 C14 C15 2.0(4) . . . . ?
C18 N5 C14 B1 176.9(2) . . . . ?
C18 C19 C21 N6 59.2(3) . . . . ?
C18 C19 C21 C22 -118.6(3) . . . . ?
C18 C19 C26 O1 -70.0(3) . . . . ?
C18 C19 C26 O2 108.3(3) . . . . ?
C19 C21 C22 C23 176.9(3) . . . . ?
C20 C19 C21 N6 -177.2(2) . . . . ?
C20 C19 C21 C22 5.0(4) . . . . ?
C20 C19 C26 O1 170.0(2) . . . . ?
C20 C19 C26 O2 -11.7(4) . . . . ?
C21 N6 C25 C24 0.1(4) . . . . ?
C21 C19 C26 O1 48.9(3) . . . . ?
C21 C19 C26 O2 -132.8(3) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C25 1.3(4) . . . . ?
C23 C24 C25 N6 -1.2(4) . . . . ?
C25 N6 C21 C19 -176.9(2) . . . . ?
C25 N6 C21 C22 0.9(4) . . . . ?
C26 C19 C21 N6 -58.4(3) . . . . ?
C26 C19 C21 C22 123.8(3) . . . . ?
C27 P1 C28 N7 -177.9(3) . . . . ?
C27 P1 C28 C29 -1.8(3) . . . . ?
C27 P1 C28A N7A -162(3) . . . . ?
C27 P1 C28A C29A 30(4) . . . . ?
C27 P1 C33 C34 130.18(13) . . . . ?
C27 P1 C33 C38 -52.12(15) . . . . ?
N7 C28 C29 C30 -1.4(5) . . . . ?
C28 P1 C27 O3 -159.0(2) . . . . ?
C28 P1 C27 O4 31.6(3) . . . . ?
C28 P1 C33 C34 -117.96(14) . . . . ?
C28 P1 C33 C38 59.74(16) . . . . ?
C28 N7 C32 C31 2.9(8) . . . . ?
C28 C29 C30 C31 1.2(6) . . . . ?
C29 C30 C31 C32 0.9(7) . . . . ?
C30 C31 C32 N7 -3.1(8) . . . . ?
C32 N7 C28 P1 175.8(4) . . . . ?
C32 N7 C28 C29 -0.6(6) . . . . ?
N7A C32A C31A C30A 11(8) . . . . ?
C32A N7A C28A P1 -169(3) . . . . ?
C32A N7A C28A C29A -2(7) . . . . ?
C32A C31A C30A C29A -21(8) . . . . ?
C31A C30A C29A C28A 18(7) . . . . ?
C30A C29A C28A P1 159(4) . . . . ?
C30A C29A C28A N7A -7(7) . . . . ?
C28A P1 C27 O3 -11.1(16) . . . . ?
C28A P1 C27 O4 179.5(16) . . . . ?
C28A N7A C32A C31A 1(7) . . . . ?
C33 P1 C27 O3 -48.0(2) . . . . ?
C33 P1 C27 O4 142.6(2) . . . . ?
C33 P1 C28 N7 73.8(3) . . . . ?
C33 P1 C28 C29 -110.1(3) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C33 C34 C40 C39 -147.8(3) . . . . ?
C33 C34 C40 C41 88.1(3) . . . . ?
C33 C38 C43 C42 -112.7(3) . . . . ?
C33 C38 C43 C44 121.3(3) . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C34 C33 C38 C43 178.0(2) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C34 C40 C39 30.0(4) . . . . ?
C35 C34 C40 C41 -94.1(3) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C36 C37 C38 C43 -178.2(2) . . . . ?
C37 C38 C43 C42 65.3(3) . . . . ?
C37 C38 C43 C44 -60.7(3) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C38 C33 C34 C40 177.7(2) . . . . ?
C40 C34 C35 C36 -177.9(2) . . . . ?
C33A P1 C27 O3 -112.6(6) . . . . ?
C33A P1 C27 O4 78.0(6) . . . . ?
C33A P1 C28A N7A -63(3) . . . . ?
C33A P1 C28A C29A 129(4) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C33A C34A C40A C39A 146(2) . . . . ?
C33A C34A C40A C41A 32(3) . . . . ?
C33A C38A C43A C42A -118(3) . . . . ?
C33A C38A C43A C44A 117(3) . . . . ?
C34A C33A C38A C37A 0.0 . . . . ?
C34A C33A C38A C43A 175(3) . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C34A C40A C39A -27(3) . . . . ?
C35A C34A C40A C41A -141(3) . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C33A 0.0 . . . . ?
C36A C37A C38A C43A -176(2) . . . . ?
C37A C38A C43A C42A 58(3) . . . . ?
C37A C38A C43A C44A -67(3) . . . . ?
C38A C33A C34A C35A 0.0 . . . . ?
C38A C33A C34A C40A -173(3) . . . . ?
C40A C34A C35A C36A 174(2) . . . . ?
B1 N2 C3 C2 -176.6(3) . . . . ?
B1 N4 C6 C5 165.7(3) . . . . ?
B1 C7 C8 C9 173.3(3) . . . . ?
B1 C7 C12 C11 -171.5(3) . . . . ?
B1 C14 C15 C16 -177.8(3) . . . . ?
C1S C2S C3S C1S -0.2(6) . . . 2_566 ?
C3S C1S C2S C3S 0.2(6) 2_566 . . . ?
C4S C5S C6S C4S 2.4(10) . . . 2_776 ?
C6S C4S C5S C6S -2.3(10) 2_776 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
